# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_L2
_database_code_depnum_ccdc_archive 'CCDC 2193639'
loop_
_audit_author_name
_audit_author_address
'Sandeep Kaulage'
;IISER Pune
India
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_audit_creation_date             2024-07-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H54 N3 P Si'
_chemical_formula_sum            'C33 H54 N3 P Si'
_chemical_formula_weight         551.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.461(10)
_cell_length_b                   10.611(10)
_cell_length_c                   16.467(16)
_cell_angle_alpha                83.31(3)
_cell_angle_beta                 87.04(3)
_cell_angle_gamma                67.44(2)
_cell_volume                     1676(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.7218
_exptl_absorpt_correction_T_min  0.6779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.215
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            89242
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.403
_diffrn_reflns_theta_min         2.090
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6409
_reflns_number_total             8352
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         8352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+0.7870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0998
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.032) H2A(0.059) H2B(0.059) H2C(0.059) H3A(0.063) H3B(0.063)
 H3C(0.063) H4(0.024) H5A(0.037) H5B(0.037) H5C(0.037) H6A(0.045) H6B(0.045)
 H6C(0.045) H9(0.025) H10(0.03) H11(0.026) H13(0.02) H14A(0.038) H14B(0.038)
 H14C(0.038) H15A(0.034) H15B(0.034) H15C(0.034) H16(0.02) H17A(0.036)
 H17B(0.036) H17C(0.036) H18A(0.039) H18B(0.039) H18C(0.039) H21(0.023)
 H22(0.026) H23(0.028) H24(0.027) H25(0.023) H27A(0.048) H27B(0.048)
 H27C(0.048) H28A(0.039) H28B(0.039) H28C(0.039) H29A(0.045) H29B(0.045)
 H29C(0.045) H31A(0.034) H31B(0.034) H31C(0.034) H32A(0.039) H32B(0.039)
 H32C(0.039) H33A(0.035) H33B(0.035) H33C(0.035)
 Fixed X: H1(1.0068) H2A(1.1292) H2B(0.9676) H2C(1.0486) H3A(1.2105)
 H3B(1.1335) H3C(1.1013) H4(0.7935) H5A(0.6274) H5B(0.5861) H5C(0.6631)
 H6A(0.8779) H6B(0.9204) H6C(0.9948) H9(0.9196) H10(0.8548) H11(0.7085)
 H13(0.5817) H14A(0.5724) H14B(0.7309) H14C(0.6371) H15A(0.385) H15B(0.4642)
 H15C(0.4255) H16(0.8513) H17A(0.809) H17B(0.6849) H17C(0.7985) H18A(1.0468)
 H18B(1.0444) H18C(1.0813) H21(0.3987) H22(0.3322) H23(0.4005) H24(0.5331)
 H25(0.5954) H27A(0.7714) H27B(0.635) H27C(0.6476) H28A(0.947) H28B(0.8333)
 H28C(0.9173) H29A(0.9104) H29B(0.8676) H29C(0.765) H31A(0.1531) H31B(0.2833)
 H31C(0.2629) H32A(0.2177) H32B(0.3679) H32C(0.3506) H33A(0.1927) H33B(0.2844)
 H33C(0.3491)
 Fixed Y: H1(0.1682) H2A(0.0288) H2B(0.0665) H2C(0.141) H3A(0.1932)
 H3B(0.3116) H3C(0.3382) H4(0.3023) H5A(0.5115) H5B(0.4911) H5C(0.5933)
 H6A(0.4567) H6B(0.5012) H6C(0.3465) H9(-0.1541) H10(-0.2321) H11(-0.0741)
 H13(0.2907) H14A(0.2363) H14B(0.1643) H14C(0.0752) H15A(0.245) H15B(0.0859)
 H15C(0.1979) H16(0.1923) H17A(0.1003) H17B(0.1235) H17C(-0.0275) H18A(0.0603)
 H18B(-0.079) H18C(0.0257) H21(0.8114) H22(1.0499) H23(1.1574) H24(1.0269)
 H25(0.7895) H27A(0.6235) H27B(0.7173) H27C(0.5713) H28A(0.4262) H28B(0.359)
 H28C(0.3676) H29A(0.6435) H29B(0.6) H29C(0.7346) H31A(0.6515) H31B(0.5377)
 H31C(0.6959) H32A(0.522) H32B(0.4855) H32C(0.409) H33A(0.7607) H33B(0.8169)
 H33C(0.7335)
 Fixed Z: H1(0.2572) H2A(0.367) H2B(0.3848) H2C(0.4281) H3A(0.2809)
 H3B(0.3389) H3C(0.243) H4(0.4443) H5A(0.478) H5B(0.3897) H5C(0.398)
 H6A(0.5035) H6B(0.4132) H6C(0.4536) H9(0.2245) H10(0.3514) H11(0.4355)
 H13(0.3995) H14A(0.54) H14B(0.5129) H14C(0.5311) H15A(0.4456) H15B(0.434)
 H15C(0.3558) H16(0.1468) H17A(0.0322) H17B(0.097) H17C(0.09) H18A(0.0784)
 H18B(0.1262) H18C(0.1739) H21(0.0584) H22(0.0432) H23(0.1386) H24(0.2507)
 H25(0.2683) H27A(-0.0322) H27B(0.0134) H27C(-0.0111) H28A(0.0401) H28B(0.0538)
 H28C(0.13) H29A(0.09) H29B(0.1804) H29C(0.1283) H31A(0.1891) H31B(0.1498)
 H31C(0.1344) H32A(0.3246) H32B(0.3613) H32C(0.2869) H33A(0.3129) H33B(0.2493)
 H33C(0.3345)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.83498(4) 0.36265(4) 0.30396(2) 0.01537(9) Uani 1 1 d . . . . .
Si1 Si 0.60033(4) 0.38537(4) 0.19069(2) 0.01264(9) Uani 1 1 d . . . . .
N1 N 0.72298(12) 0.29330(11) 0.27000(7) 0.0119(2) Uani 1 1 d . . . . .
C1 C 1.00618(16) 0.21557(17) 0.30640(11) 0.0269(4) Uani 1 1 d . . . . .
H1 H 1.0068 0.1682 0.2572 0.032 Uiso 1 1 calc R U . . .
N2 N 0.66007(13) 0.53069(12) 0.14814(7) 0.0151(3) Uani 1 1 d . . . . .
C2 C 1.0410(2) 0.10287(18) 0.37802(13) 0.0394(5) Uani 1 1 d . . . . .
H2A H 1.1292 0.0288 0.3670 0.059 Uiso 1 1 calc R U . . .
H2B H 0.9676 0.0665 0.3848 0.059 Uiso 1 1 calc R U . . .
H2C H 1.0486 0.1410 0.4281 0.059 Uiso 1 1 calc R U . . .
N3 N 0.48642(12) 0.55597(12) 0.23009(7) 0.0134(2) Uani 1 1 d . . . . .
C3 C 1.12354(19) 0.2696(2) 0.29090(13) 0.0422(5) Uani 1 1 d . . . . .
H3A H 1.2105 0.1932 0.2809 0.063 Uiso 1 1 calc R U . . .
H3B H 1.1335 0.3116 0.3389 0.063 Uiso 1 1 calc R U . . .
H3C H 1.1013 0.3382 0.2430 0.063 Uiso 1 1 calc R U . . .
C4 C 0.79612(16) 0.38818(16) 0.41337(9) 0.0198(3) Uani 1 1 d . . . . .
H4 H 0.7935 0.3023 0.4443 0.024 Uiso 1 1 calc R U . . .
C5 C 0.65547(17) 0.50673(17) 0.42041(10) 0.0247(4) Uani 1 1 d . . . . .
H5A H 0.6274 0.5115 0.4780 0.037 Uiso 1 1 calc R U . . .
H5B H 0.5861 0.4911 0.3897 0.037 Uiso 1 1 calc R U . . .
H5C H 0.6631 0.5933 0.3980 0.037 Uiso 1 1 calc R U . . .
C6 C 0.90736(19) 0.42661(19) 0.44917(11) 0.0302(4) Uani 1 1 d . . . . .
H6A H 0.8779 0.4567 0.5035 0.045 Uiso 1 1 calc R U . . .
H6B H 0.9204 0.5012 0.4132 0.045 Uiso 1 1 calc R U . . .
H6C H 0.9948 0.3465 0.4536 0.045 Uiso 1 1 calc R U . . .
C7 C 0.74957(14) 0.14754(14) 0.29007(9) 0.0128(3) Uani 1 1 d . . . . .
C8 C 0.82860(15) 0.05055(14) 0.23611(9) 0.0154(3) Uani 1 1 d . . . . .
C9 C 0.86528(16) -0.08951(15) 0.26037(10) 0.0205(3) Uani 1 1 d . . . . .
H9 H 0.9196 -0.1541 0.2245 0.025 Uiso 1 1 calc R U . . .
C10 C 0.82485(18) -0.13645(16) 0.33485(10) 0.0250(4) Uani 1 1 d . . . . .
H10 H 0.8548 -0.2321 0.3514 0.030 Uiso 1 1 calc R U . . .
C11 C 0.73993(17) -0.04215(15) 0.38515(10) 0.0218(3) Uani 1 1 d . . . . .
H11 H 0.7085 -0.0741 0.4355 0.026 Uiso 1 1 calc R U . . .
C12 C 0.69912(15) 0.09953(14) 0.36371(9) 0.0151(3) Uani 1 1 d . . . . .
C13 C 0.59411(16) 0.19389(15) 0.41898(9) 0.0170(3) Uani 1 1 d . . . . .
H13 H 0.5817 0.2907 0.3995 0.020 Uiso 1 1 calc R U . . .
C14 C 0.63753(19) 0.16482(17) 0.50884(9) 0.0256(4) Uani 1 1 d . . . . .
H14A H 0.5724 0.2363 0.5400 0.038 Uiso 1 1 calc R U . . .
H14B H 0.7309 0.1643 0.5129 0.038 Uiso 1 1 calc R U . . .
H14C H 0.6371 0.0752 0.5311 0.038 Uiso 1 1 calc R U . . .
C15 C 0.45460(16) 0.17938(17) 0.41306(10) 0.0226(3) Uani 1 1 d . . . . .
H15A H 0.3850 0.2450 0.4456 0.034 Uiso 1 1 calc R U . . .
H15B H 0.4642 0.0859 0.4340 0.034 Uiso 1 1 calc R U . . .
H15C H 0.4255 0.1979 0.3558 0.034 Uiso 1 1 calc R U . . .
C16 C 0.87092(15) 0.09182(15) 0.15091(9) 0.0164(3) Uani 1 1 d . . . . .
H16 H 0.8513 0.1923 0.1468 0.020 Uiso 1 1 calc R U . . .
C17 C 0.78293(17) 0.07011(17) 0.08676(10) 0.0238(4) Uani 1 1 d . . . . .
H17A H 0.8090 0.1003 0.0322 0.036 Uiso 1 1 calc R U . . .
H17B H 0.6849 0.1235 0.0970 0.036 Uiso 1 1 calc R U . . .
H17C H 0.7985 -0.0275 0.0900 0.036 Uiso 1 1 calc R U . . .
C18 C 1.02473(17) 0.01802(17) 0.13051(10) 0.0257(4) Uani 1 1 d . . . . .
H18A H 1.0468 0.0603 0.0784 0.039 Uiso 1 1 calc R U . . .
H18B H 1.0444 -0.0790 0.1262 0.039 Uiso 1 1 calc R U . . .
H18C H 1.0813 0.0257 0.1739 0.039 Uiso 1 1 calc R U . . .
C19 C 0.54932(15) 0.62394(14) 0.17929(8) 0.0137(3) Uani 1 1 d . . . . .
C20 C 0.50384(15) 0.77668(14) 0.16474(9) 0.0150(3) Uani 1 1 d . . . . .
C21 C 0.42562(16) 0.85480(15) 0.09791(9) 0.0188(3) Uani 1 1 d . . . . .
H21 H 0.3987 0.8114 0.0584 0.023 Uiso 1 1 calc R U . . .
C22 C 0.38659(17) 0.99670(16) 0.08864(10) 0.0220(3) Uani 1 1 d . . . . .
H22 H 0.3322 1.0499 0.0432 0.026 Uiso 1 1 calc R U . . .
C23 C 0.42669(17) 1.06066(15) 0.14535(10) 0.0229(3) Uani 1 1 d . . . . .
H23 H 0.4005 1.1574 0.1386 0.028 Uiso 1 1 calc R U . . .
C24 C 0.50506(17) 0.98321(16) 0.21189(10) 0.0222(3) Uani 1 1 d . . . . .
H24 H 0.5331 1.0269 0.2507 0.027 Uiso 1 1 calc R U . . .
C25 C 0.54278(16) 0.84203(15) 0.22206(9) 0.0188(3) Uani 1 1 d . . . . .
H25 H 0.5954 0.7895 0.2683 0.023 Uiso 1 1 calc R U . . .
C26 C 0.76448(17) 0.55466(15) 0.09038(9) 0.0205(3) Uani 1 1 d . . . . .
C27 C 0.6987(2) 0.62280(18) 0.00771(10) 0.0318(4) Uani 1 1 d . . . . .
H27A H 0.7714 0.6235 -0.0322 0.048 Uiso 1 1 calc R U . . .
H27B H 0.6350 0.7173 0.0134 0.048 Uiso 1 1 calc R U . . .
H27C H 0.6476 0.5713 -0.0111 0.048 Uiso 1 1 calc R U . . .
C28 C 0.87547(18) 0.41429(16) 0.07742(11) 0.0261(4) Uani 1 1 d . . . . .
H28A H 0.9470 0.4262 0.0401 0.039 Uiso 1 1 calc R U . . .
H28B H 0.8333 0.3590 0.0538 0.039 Uiso 1 1 calc R U . . .
H28C H 0.9173 0.3676 0.1300 0.039 Uiso 1 1 calc R U . . .
C29 C 0.83308(19) 0.64096(18) 0.12543(12) 0.0301(4) Uani 1 1 d . . . . .
H29A H 0.9104 0.6435 0.0900 0.045 Uiso 1 1 calc R U . . .
H29B H 0.8676 0.6000 0.1804 0.045 Uiso 1 1 calc R U . . .
H29C H 0.7650 0.7346 0.1283 0.045 Uiso 1 1 calc R U . . .
C30 C 0.33611(15) 0.60753(15) 0.25072(9) 0.0164(3) Uani 1 1 d . . . . .
C31 C 0.25117(16) 0.62471(16) 0.17410(10) 0.0227(3) Uani 1 1 d . . . . .
H31A H 0.1531 0.6515 0.1891 0.034 Uiso 1 1 calc R U . . .
H31B H 0.2833 0.5377 0.1498 0.034 Uiso 1 1 calc R U . . .
H31C H 0.2629 0.6959 0.1344 0.034 Uiso 1 1 calc R U . . .
C32 C 0.31629(17) 0.49603(17) 0.31131(11) 0.0258(4) Uani 1 1 d . . . . .
H32A H 0.2177 0.5220 0.3246 0.039 Uiso 1 1 calc R U . . .
H32B H 0.3679 0.4855 0.3613 0.039 Uiso 1 1 calc R U . . .
H32C H 0.3506 0.4090 0.2869 0.039 Uiso 1 1 calc R U . . .
C33 C 0.28610(17) 0.74171(16) 0.29043(10) 0.0234(3) Uani 1 1 d . . . . .
H33A H 0.1927 0.7607 0.3129 0.035 Uiso 1 1 calc R U . . .
H33B H 0.2844 0.8169 0.2493 0.035 Uiso 1 1 calc R U . . .
H33C H 0.3491 0.7335 0.3345 0.035 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 N1 1.7470(16) . ?
P1 C1 1.869(2) . ?
P1 C4 1.854(2) . ?
Si1 N1 1.7944(18) . ?
Si1 N2 1.9240(19) . ?
Si1 N3 1.9121(19) . ?
Si1 C19 2.365(3) . ?
N1 C7 1.463(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.528(3) . ?
C1 C3 1.541(3) . ?
N2 C19 1.327(2) . ?
N2 C26 1.487(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N3 C19 1.349(2) . ?
N3 C30 1.488(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 1.0000 . ?
C4 C5 1.535(3) . ?
C4 C6 1.536(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.420(2) . ?
C7 C12 1.416(2) . ?
C8 C9 1.398(2) . ?
C8 C16 1.516(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.402(2) . ?
C12 C13 1.517(2) . ?
C13 H13 1.0000 . ?
C13 C14 1.532(3) . ?
C13 C15 1.534(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.528(2) . ?
C16 C18 1.534(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.497(2) . ?
C20 C21 1.388(2) . ?
C20 C25 1.395(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.528(3) . ?
C26 C28 1.528(2) . ?
C26 C29 1.535(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.534(2) . ?
C30 C32 1.527(2) . ?
C30 C33 1.529(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C1 102.96(10) . . ?
N1 P1 C4 108.11(8) . . ?
C4 P1 C1 103.51(9) . . ?
N1 Si1 N2 103.14(8) . . ?
N1 Si1 N3 106.04(8) . . ?
N1 Si1 C19 112.14(6) . . ?
N2 Si1 C19 34.13(6) . . ?
N3 Si1 N2 68.40(9) . . ?
N3 Si1 C19 34.77(6) . . ?
P1 N1 Si1 120.73(9) . . ?
C7 N1 P1 120.29(10) . . ?
C7 N1 Si1 117.25(9) . . ?
P1 C1 H1 105.0 . . ?
C2 C1 P1 119.73(14) . . ?
C2 C1 H1 105.0 . . ?
C2 C1 C3 110.84(15) . . ?
C3 C1 P1 109.92(15) . . ?
C3 C1 H1 105.0 . . ?
C19 N2 Si1 91.44(11) . . ?
C19 N2 C26 127.76(13) . . ?
C26 N2 Si1 139.83(10) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C19 N3 Si1 91.28(11) . . ?
C19 N3 C30 125.52(12) . . ?
C30 N3 Si1 128.76(10) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P1 C4 H4 109.9 . . ?
C5 C4 P1 109.00(11) . . ?
C5 C4 H4 109.9 . . ?
C5 C4 C6 108.43(15) . . ?
C6 C4 P1 109.63(12) . . ?
C6 C4 H4 109.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N1 120.34(14) . . ?
C12 C7 N1 121.15(13) . . ?
C12 C7 C8 118.50(14) . . ?
C7 C8 C16 122.89(14) . . ?
C9 C8 C7 119.37(15) . . ?
C9 C8 C16 117.69(13) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.84(15) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.93(15) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.63(16) . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C13 123.29(14) . . ?
C11 C12 C7 119.36(14) . . ?
C11 C12 C13 117.22(14) . . ?
C12 C13 H13 108.5 . . ?
C12 C13 C14 113.34(14) . . ?
C12 C13 C15 109.41(13) . . ?
C14 C13 H13 108.5 . . ?
C14 C13 C15 108.62(13) . . ?
C15 C13 H13 108.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 H16 107.4 . . ?
C8 C16 C17 110.36(14) . . ?
C8 C16 C18 114.51(13) . . ?
C17 C16 H16 107.4 . . ?
C17 C16 C18 109.37(14) . . ?
C18 C16 H16 107.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 Si1 54.43(8) . . ?
N2 C19 N3 107.36(14) . . ?
N2 C19 C20 127.23(14) . . ?
N3 C19 Si1 53.94(8) . . ?
N3 C19 C20 125.35(13) . . ?
C20 C19 Si1 173.02(10) . . ?
C21 C20 C19 123.35(13) . . ?
C21 C20 C25 119.24(15) . . ?
C25 C20 C19 117.41(14) . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.10(15) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.32(15) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.79(15) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.19(15) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.35(15) . . ?
C24 C25 H25 119.8 . . ?
N2 C26 C27 110.61(15) . . ?
N2 C26 C28 107.18(13) . . ?
N2 C26 C29 111.44(14) . . ?
C27 C26 C29 110.65(15) . . ?
C28 C26 C27 108.11(14) . . ?
C28 C26 C29 108.71(16) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C31 110.12(14) . . ?
N3 C30 C32 105.84(12) . . ?
N3 C30 C33 113.04(12) . . ?
C32 C30 C31 108.39(14) . . ?
C32 C30 C33 108.95(15) . . ?
C33 C30 C31 110.31(13) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_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_4i
_database_code_depnum_ccdc_archive 'CCDC 2193667'
loop_
_audit_author_name
_audit_author_address
'Sandeep Kaulage'
;IISER Pune
India
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_audit_creation_date             2024-07-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H47 N'
_chemical_formula_sum            'C46 H47 N'
_chemical_formula_weight         613.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.506(4)
_cell_length_b                   23.229(8)
_cell_length_c                   13.297(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.039(11)
_cell_angle_gamma                90
_cell_volume                     3528(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3788
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.144
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1240
_diffrn_reflns_av_unetI/netI     0.1053
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51581
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.384
_diffrn_reflns_theta_min         1.892
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4604
_reflns_number_total             8793
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         8793
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.007
_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)+(0.0687P)²+0.5678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1720
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C8(H8), C23(H23)
1.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C5(H5), C10(H10), C11(H11), C13(H13), C14(H14), C18(H18),
 C17(H17), C20(H20), C21(H21), C25(H25), C26(H26), C28(H28), C29(H29), C32(H32),
  C33(H33), C35(H35), C36(H36), C40(H40), C42(H42)
1.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C30(H30A,H30B,
 H30C), C37(H37A,H37B,H37C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.42524(16) 0.33407(7) 0.38925(14) 0.0260(4) Uani 1 1 d . . . . .
H1 H 0.401535 0.298732 0.392625 0.031 Uiso 1 1 calc R U . . .
C1 C 0.52807(18) 0.35074(8) 0.48069(17) 0.0215(5) Uani 1 1 d . . . . .
C2 C 0.63300(18) 0.36227(9) 0.46884(17) 0.0221(5) Uani 1 1 d . . . . .
C3 C 0.73181(19) 0.37563(9) 0.56356(18) 0.0234(5) Uani 1 1 d . . . . .
H3 H 0.802760 0.384538 0.556850 0.028 Uiso 1 1 calc R U . . .
C6 C 0.52441(18) 0.35128(8) 0.58458(17) 0.0218(5) Uani 1 1 d . . . . .
C5 C 0.62582(18) 0.36384(8) 0.67639(17) 0.0220(5) Uani 1 1 d . . . . .
H5 H 0.623862 0.363871 0.747067 0.026 Uiso 1 1 calc R U . . .
C4 C 0.73034(18) 0.37640(9) 0.66744(17) 0.0219(5) Uani 1 1 d . . . . .
C7 C 0.83972(19) 0.38960(10) 0.76838(18) 0.0307(6) Uani 1 1 d . . . . .
H7A H 0.900861 0.361726 0.774412 0.046 Uiso 1 1 calc R U . . .
H7B H 0.822716 0.387132 0.833972 0.046 Uiso 1 1 calc R U . . .
H7C H 0.866732 0.428541 0.762391 0.046 Uiso 1 1 calc R U . . .
C9 C 0.37003(19) 0.27658(9) 0.56981(18) 0.0237(5) Uani 1 1 d . . . . .
C8 C 0.40772(18) 0.33911(9) 0.59213(18) 0.0237(5) Uani 1 1 d . . . . .
H8 H 0.347416 0.361918 0.531802 0.028 Uiso 1 1 calc R U . . .
C10 C 0.2520(2) 0.26294(10) 0.5181(2) 0.0355(6) Uani 1 1 d . . . . .
H10 H 0.195738 0.292993 0.492632 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2149(2) 0.20634(11) 0.5032(2) 0.0410(7) Uani 1 1 d . . . . .
H11 H 0.133577 0.198279 0.467414 0.049 Uiso 1 1 calc R U . . .
C12 C 0.2932(2) 0.16123(10) 0.5390(2) 0.0335(6) Uani 1 1 d . . . . .
C13 C 0.4112(2) 0.17487(10) 0.5876(2) 0.0357(6) Uani 1 1 d . . . . .
H13 H 0.467521 0.144780 0.611092 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2521(3) 0.09986(11) 0.5291(2) 0.0493(7) Uani 1 1 d . . . . .
H15A H 0.176764 0.096146 0.465554 0.074 Uiso 1 1 calc R U . . .
H15B H 0.242860 0.088723 0.596204 0.074 Uiso 1 1 calc R U . . .
H15C H 0.309878 0.074680 0.519071 0.074 Uiso 1 1 calc R U . . .
C14 C 0.4486(2) 0.23162(9) 0.6027(2) 0.0329(6) Uani 1 1 d . . . . .
H14 H 0.530136 0.239683 0.636300 0.039 Uiso 1 1 calc R U . . .
C16 C 0.40555(18) 0.36113(9) 0.69926(18) 0.0244(5) Uani 1 1 d . . . . .
C18 C 0.4082(2) 0.44251(10) 0.8132(2) 0.0382(6) Uani 1 1 d . . . . .
H18 H 0.408621 0.483066 0.822544 0.046 Uiso 1 1 calc R U . . .
C17 C 0.4066(2) 0.42007(10) 0.7164(2) 0.0317(6) Uani 1 1 d . . . . .
H17 H 0.406087 0.445546 0.660321 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4093(2) 0.40665(10) 0.8971(2) 0.0334(6) Uani 1 1 d . . . . .
C20 C 0.4064(2) 0.34814(10) 0.87979(19) 0.0334(6) Uani 1 1 d . . . . .
H20 H 0.405803 0.322763 0.935597 0.040 Uiso 1 1 calc R U . . .
C21 C 0.40415(19) 0.32544(10) 0.78198(19) 0.0290(5) Uani 1 1 d . . . . .
H21 H 0.401646 0.284888 0.771971 0.035 Uiso 1 1 calc R U . . .
C22 C 0.4170(3) 0.43094(12) 1.0058(2) 0.0497(7) Uani 1 1 d . . . . .
H22A H 0.378901 0.468720 0.993255 0.075 Uiso 1 1 calc R U . . .
H22B H 0.499430 0.434989 1.056614 0.075 Uiso 1 1 calc R U . . .
H22C H 0.377675 0.404798 1.037660 0.075 Uiso 1 1 calc R U . . .
C23 C 0.63654(19) 0.35841(9) 0.35540(17) 0.0237(5) Uani 1 1 d . . . . .
H23 H 0.572352 0.383736 0.305155 0.028 Uiso 1 1 calc R U . . .
C24 C 0.7509(2) 0.38148(9) 0.35442(18) 0.0255(5) Uani 1 1 d . . . . .
C25 C 0.8361(2) 0.34632(10) 0.34605(19) 0.0326(6) Uani 1 1 d . . . . .
H25 H 0.823828 0.305878 0.339929 0.039 Uiso 1 1 calc R U . . .
C26 C 0.9389(2) 0.36874(11) 0.3464(2) 0.0401(6) Uani 1 1 d . . . . .
H26 H 0.995392 0.343234 0.340345 0.048 Uiso 1 1 calc R U . . .
C27 C 0.9615(2) 0.42676(12) 0.3552(2) 0.0444(7) Uani 1 1 d . . . . .
C28 C 0.8765(3) 0.46222(11) 0.3636(2) 0.0508(8) Uani 1 1 d . . . . .
H28 H 0.889066 0.502636 0.369961 0.061 Uiso 1 1 calc R U . . .
C29 C 0.7731(2) 0.43989(10) 0.3629(2) 0.0409(6) Uani 1 1 d . . . . .
H29 H 0.716368 0.465419 0.368408 0.049 Uiso 1 1 calc R U . . .
C30 C 1.0746(3) 0.45118(15) 0.3558(3) 0.0764(11) Uani 1 1 d . . . . .
H30A H 1.070862 0.450854 0.280778 0.115 Uiso 1 1 calc R U . . .
H30B H 1.140813 0.427619 0.403637 0.115 Uiso 1 1 calc R U . . .
H30C H 1.085008 0.490809 0.383488 0.115 Uiso 1 1 calc R U . . .
C31 C 0.61107(19) 0.29813(9) 0.30702(18) 0.0251(5) Uani 1 1 d . . . . .
C32 C 0.6459(2) 0.24936(9) 0.37146(19) 0.0306(5) Uani 1 1 d . . . . .
H32 H 0.679532 0.253050 0.449367 0.037 Uiso 1 1 calc R U . . .
C33 C 0.6328(2) 0.19534(10) 0.3248(2) 0.0314(6) Uani 1 1 d . . . . .
H33 H 0.657778 0.162596 0.371460 0.038 Uiso 1 1 calc R U . . .
C34 C 0.5838(2) 0.18763(10) 0.2111(2) 0.0299(5) Uani 1 1 d . . . . .
C35 C 0.5455(2) 0.23630(10) 0.1471(2) 0.0346(6) Uani 1 1 d . . . . .
H35 H 0.508787 0.232430 0.069317 0.041 Uiso 1 1 calc R U . . .
C36 C 0.5589(2) 0.29069(10) 0.19324(19) 0.0321(6) Uani 1 1 d . . . . .
H36 H 0.532283 0.323370 0.146674 0.039 Uiso 1 1 calc R U . . .
C37 C 0.5789(2) 0.12887(10) 0.1618(2) 0.0384(6) Uani 1 1 d . . . . .
H37A H 0.512839 0.127072 0.089614 0.058 Uiso 1 1 calc R U . . .
H37B H 0.568850 0.099692 0.210484 0.058 Uiso 1 1 calc R U . . .
H37C H 0.651988 0.121562 0.153307 0.058 Uiso 1 1 calc R U . . .
C38 C 0.35541(18) 0.36449(9) 0.29473(17) 0.0214(5) Uani 1 1 d . . . . .
C39 C 0.27980(18) 0.33092(9) 0.20577(18) 0.0239(5) Uani 1 1 d . . . . .
C40 C 0.20210(19) 0.35808(10) 0.11183(18) 0.0290(5) Uani 1 1 d . . . . .
H40 H 0.150250 0.335269 0.052809 0.035 Uiso 1 1 calc R U . . .
C41 C 0.1974(2) 0.41725(10) 0.10101(19) 0.0320(6) Uani 1 1 d . . . . .
C42 C 0.2730(2) 0.44944(9) 0.18905(19) 0.0291(5) Uani 1 1 d . . . . .
H42 H 0.271659 0.490183 0.182373 0.035 Uiso 1 1 calc R U . . .
C43 C 0.35111(19) 0.42456(9) 0.28717(18) 0.0245(5) Uani 1 1 d . . . . .
C44 C 0.4197(2) 0.46367(9) 0.38166(19) 0.0325(6) Uani 1 1 d . . . . .
H44A H 0.503282 0.460405 0.398153 0.049 Uiso 1 1 calc R U . . .
H44B H 0.406190 0.452565 0.446646 0.049 Uiso 1 1 calc R U . . .
H44C H 0.394206 0.503540 0.361751 0.049 Uiso 1 1 calc R U . . .
C45 C 0.2823(2) 0.26616(9) 0.21456(19) 0.0311(6) Uani 1 1 d . . . . .
H45A H 0.229257 0.249573 0.144066 0.047 Uiso 1 1 calc R U . . .
H45B H 0.257146 0.254498 0.272382 0.047 Uiso 1 1 calc R U . . .
H45C H 0.362101 0.252315 0.232944 0.047 Uiso 1 1 calc R U . . .
C46 C 0.1151(2) 0.44564(11) -0.0043(2) 0.0511(8) Uani 1 1 d . . . . .
H46A H 0.150972 0.445990 -0.057499 0.077 Uiso 1 1 calc R U . . .
H46B H 0.099530 0.485254 0.011267 0.077 Uiso 1 1 calc R U . . .
H46C H 0.041389 0.424091 -0.034967 0.077 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
N1 H1 0.8800 . ?
N1 C1 1.417(3) . ?
N1 C38 1.396(3) . ?
C1 C2 1.410(3) . ?
C1 C6 1.401(3) . ?
C2 C3 1.393(3) . ?
C2 C23 1.530(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(3) . ?
C6 C5 1.387(3) . ?
C6 C8 1.529(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.391(3) . ?
C4 C7 1.507(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C8 1.519(3) . ?
C9 C10 1.388(3) . ?
C9 C14 1.378(3) . ?
C8 H8 1.0000 . ?
C8 C16 1.524(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(3) . ?
C12 C13 1.386(3) . ?
C12 C15 1.503(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14 0.9500 . ?
C16 C17 1.387(3) . ?
C16 C21 1.383(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.382(3) . ?
C18 C19 1.387(3) . ?
C17 H17 0.9500 . ?
C19 C20 1.376(3) . ?
C19 C22 1.518(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(3) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.533(3) . ?
C23 C31 1.520(3) . ?
C24 C25 1.382(3) . ?
C24 C29 1.380(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.372(4) . ?
C27 C28 1.385(4) . ?
C27 C30 1.521(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(4) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.380(3) . ?
C31 C36 1.393(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.393(3) . ?
C34 C35 1.378(3) . ?
C34 C37 1.504(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(3) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.411(3) . ?
C38 C43 1.399(3) . ?
C39 C40 1.383(3) . ?
C39 C45 1.508(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(3) . ?
C41 C42 1.386(3) . ?
C41 C46 1.510(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.397(3) . ?
C43 C44 1.504(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 H1 114.7 . . ?
C38 N1 H1 114.7 . . ?
C38 N1 C1 130.58(17) . . ?
C2 C1 N1 121.12(19) . . ?
C6 C1 N1 117.76(19) . . ?
C6 C1 C2 120.96(19) . . ?
C1 C2 C23 120.08(18) . . ?
C3 C2 C1 117.68(19) . . ?
C3 C2 C23 122.22(19) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.4(2) . . ?
C4 C3 H3 118.8 . . ?
C1 C6 C8 118.59(19) . . ?
C5 C6 C1 119.0(2) . . ?
C5 C6 C8 122.42(19) . . ?
C6 C5 H5 119.2 . . ?
C6 C5 C4 121.5(2) . . ?
C4 C5 H5 119.2 . . ?
C3 C4 C5 118.42(19) . . ?
C3 C4 C7 120.88(19) . . ?
C5 C4 C7 120.68(19) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C9 C8 119.9(2) . . ?
C14 C9 C8 122.6(2) . . ?
C14 C9 C10 117.5(2) . . ?
C6 C8 H8 106.1 . . ?
C9 C8 C6 113.10(17) . . ?
C9 C8 H8 106.1 . . ?
C9 C8 C16 112.42(17) . . ?
C16 C8 C6 112.34(17) . . ?
C16 C8 H8 106.1 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(2) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 117.3(2) . . ?
C11 C12 C15 121.4(2) . . ?
C13 C12 C15 121.3(2) . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(2) . . ?
C14 C13 H13 119.4 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C14 C13 121.3(2) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C17 C16 C8 118.8(2) . . ?
C21 C16 C8 123.6(2) . . ?
C21 C16 C17 117.6(2) . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.9(2) . . ?
C19 C18 H18 119.5 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(2) . . ?
C18 C17 H17 119.3 . . ?
C18 C19 C22 121.2(2) . . ?
C20 C19 C18 117.9(2) . . ?
C20 C19 C22 120.9(2) . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C20 120.9(2) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C23 H23 106.6 . . ?
C2 C23 C24 112.95(17) . . ?
C24 C23 H23 106.6 . . ?
C31 C23 C2 112.73(17) . . ?
C31 C23 H23 106.6 . . ?
C31 C23 C24 110.73(17) . . ?
C25 C24 C23 123.1(2) . . ?
C29 C24 C23 120.0(2) . . ?
C29 C24 C25 116.9(2) . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.5(2) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(2) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 117.0(2) . . ?
C26 C27 C30 121.7(3) . . ?
C28 C27 C30 121.4(3) . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.3(2) . . ?
C29 C28 H28 119.3 . . ?
C24 C29 C28 121.5(2) . . ?
C24 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C23 122.3(2) . . ?
C32 C31 C36 117.5(2) . . ?
C36 C31 C23 119.92(19) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(2) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.6(2) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C37 120.7(2) . . ?
C35 C34 C33 116.9(2) . . ?
C35 C34 C37 122.3(2) . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.8(2) . . ?
C36 C35 H35 119.1 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.9(2) . . ?
C35 C36 H36 119.6 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N1 C38 C39 115.79(18) . . ?
N1 C38 C43 124.17(19) . . ?
C43 C38 C39 119.89(19) . . ?
C38 C39 C45 120.05(19) . . ?
C40 C39 C38 119.30(19) . . ?
C40 C39 C45 120.64(19) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 C39 122.2(2) . . ?
C41 C40 H40 118.9 . . ?
C40 C41 C42 117.6(2) . . ?
C40 C41 C46 121.0(2) . . ?
C42 C41 C46 121.3(2) . . ?
C41 C42 H42 118.6 . . ?
C41 C42 C43 122.8(2) . . ?
C43 C42 H42 118.6 . . ?
C38 C43 C44 123.4(2) . . ?
C42 C43 C38 118.14(19) . . ?
C42 C43 C44 118.30(19) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C45 H45A 109.5 . . ?
C39 C45 H45B 109.5 . . ?
C39 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_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_5h
_database_code_depnum_ccdc_archive 'CCDC 2193665'
loop_
_audit_author_name
_audit_author_address
'Dr. Rama Krishna Gamidi'
;IISER Pune
India
;
_audit_update_record             
;
2024-08-08 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_audit_creation_date             2024-08-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H25 N'
_chemical_formula_sum            'C19 H25 N'
_chemical_formula_weight         267.40
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   23.428(3)
_cell_length_b                   5.9565(8)
_cell_length_c                   23.648(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.376(6)
_cell_angle_gamma                90
_cell_volume                     3235.2(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9566
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.81
_cell_measurement_theta_min      3.81
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.7053
_exptl_absorpt_correction_T_min  0.6414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1364 before and 0.1040 after correction.
The Ratio of minimum to maximum transmission is 0.9094.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATES
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.169
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            61573
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.655
_diffrn_reflns_theta_min         1.906
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                5733
_reflns_number_total             6625
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.135
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 2312 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6625
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+1.8745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0891
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C1(H1), C20(H20)
1.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C21(H21A,H21B)
1.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
  C33(H33), C34(H34)
1.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C22(H22A,H22B,H22C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.57908(9) 0.3707(4) -0.06037(9) 0.0259(5) Uani 1 1 d . . . . .
H1 H 0.571223 0.501696 -0.036572 0.024(6) Uiso 1 1 calc R . . . .
N2 N 0.93022(9) 0.7530(3) 0.53139(8) 0.0267(5) Uani 1 1 d . . . . .
C2 C 0.53732(10) 0.3827(5) -0.11896(10) 0.0322(6) Uani 1 1 d . . . . .
H2A H 0.544276 0.251797 -0.142493 0.026(6) Uiso 1 1 calc R . . . .
H2B H 0.496789 0.373089 -0.112854 0.035(7) Uiso 1 1 calc R . . . .
C3 C 0.54417(12) 0.5966(5) -0.15203(11) 0.0403(7) Uani 1 1 d . . . . .
H3A H 0.583590 0.603237 -0.160095 0.048(9) Uiso 1 1 calc R . . . .
H3B H 0.537653 0.727054 -0.128866 0.058(10) Uiso 1 1 calc R . . . .
H3C H 0.515682 0.597317 -0.188445 0.045(8) Uiso 1 1 calc R . . . .
N3' N 0.56726(9) 0.1661(4) -0.03148(8) 0.0285(5) Uani 1 1 d . . . . .
C4 C 0.64258(9) 0.3799(4) -0.06650(9) 0.0236(5) Uani 1 1 d . . . . .
C5 C 0.66802(10) 0.1981(4) -0.08873(10) 0.0279(5) Uani 1 1 d . . . . .
H5 H 0.645864 0.065789 -0.099401 0.035(7) Uiso 1 1 calc R . . . .
C6 C 0.72570(11) 0.2077(5) -0.09556(10) 0.0343(6) Uani 1 1 d . . . . .
H6 H 0.742527 0.082532 -0.111070 0.038(8) Uiso 1 1 calc R . . . .
C7 C 0.75847(11) 0.3983(5) -0.07987(11) 0.0382(6) Uani 1 1 d . . . . .
H7 H 0.797802 0.404648 -0.084507 0.041(8) Uiso 1 1 calc R . . . .
C8 C 0.73390(11) 0.5792(5) -0.05749(11) 0.0375(6) Uani 1 1 d . . . . .
H8 H 0.756467 0.710137 -0.046377 0.052(9) Uiso 1 1 calc R . . . .
C9 C 0.67615(11) 0.5713(4) -0.05104(10) 0.0306(5) Uani 1 1 d . . . . .
H9 H 0.659477 0.697716 -0.035933 0.041(8) Uiso 1 1 calc R . . . .
C10 C 0.58431(9) 0.1383(4) 0.02770(9) 0.0235(5) Uani 1 1 d . . . . .
C11 C 0.57012(9) -0.0593(4) 0.05375(10) 0.0245(5) Uani 1 1 d . . . . .
H11 H 0.549155 -0.173614 0.030424 0.041(8) Uiso 1 1 calc R . . . .
C12 C 0.58590(9) -0.0921(4) 0.11271(9) 0.0239(5) Uani 1 1 d . . . . .
H12 H 0.574894 -0.227463 0.128917 0.036(7) Uiso 1 1 calc R . . . .
C13 C 0.61766(9) 0.0689(4) 0.14914(9) 0.0221(5) Uani 1 1 d . . . . .
C14 C 0.63224(9) 0.2637(4) 0.12256(10) 0.0239(5) Uani 1 1 d . . . . .
H14 H 0.653927 0.376572 0.145819 0.029(7) Uiso 1 1 calc R . . . .
C15 C 0.61646(9) 0.2997(4) 0.06371(9) 0.0248(5) Uani 1 1 d . . . . .
H15 H 0.627542 0.435120 0.047585 0.026(6) Uiso 1 1 calc R . . . .
C16 C 0.63397(10) 0.0326(4) 0.21418(10) 0.0264(5) Uani 1 1 d . . . . .
C17 C 0.58241(12) 0.1053(5) 0.24137(11) 0.0412(7) Uani 1 1 d . . . . .
H17A H 0.573902 0.264293 0.233032 0.048(9) Uiso 1 1 calc R . . . .
H17B H 0.592380 0.082860 0.283217 0.054(9) Uiso 1 1 calc R . . . .
H17C H 0.548108 0.014959 0.225186 0.046(9) Uiso 1 1 calc R . . . .
C18 C 0.64785(13) -0.2139(4) 0.22868(11) 0.0377(6) Uani 1 1 d . . . . .
H18A H 0.612747 -0.304675 0.216143 0.043(8) Uiso 1 1 calc R . . . .
H18B H 0.661279 -0.230282 0.270424 0.046(8) Uiso 1 1 calc R . . . .
H18C H 0.678440 -0.264896 0.208771 0.045(8) Uiso 1 1 calc R . . . .
C19 C 0.68801(12) 0.1691(5) 0.24094(11) 0.0417(7) Uani 1 1 d . . . . .
H19A H 0.719562 0.136668 0.220439 0.044(8) Uiso 1 1 calc R . . . .
H19B H 0.700305 0.128412 0.281680 0.053(9) Uiso 1 1 calc R . . . .
H19C H 0.678706 0.329609 0.237819 0.053(9) Uiso 1 1 calc R . . . .
C20 C 0.92197(10) 0.9571(4) 0.56262(9) 0.0255(5) Uani 1 1 d . . . . .
H20 H 0.933852 1.088349 0.541248 0.023(6) Uiso 1 1 calc R . . . .
C21 C 0.96214(10) 0.9452(5) 0.62213(10) 0.0328(6) Uani 1 1 d . . . . .
H21A H 0.952401 0.809507 0.642488 0.042(8) Uiso 1 1 calc R . . . .
H21B H 1.002915 0.930181 0.617072 0.036(7) Uiso 1 1 calc R . . . .
C22 C 0.95730(12) 1.1495(6) 0.65898(12) 0.0463(8) Uani 1 1 d . . . . .
H22A H 0.965761 1.284924 0.638594 0.055(10) Uiso 1 1 calc R . . . .
H22B H 0.985256 1.136735 0.695581 0.055(9) Uiso 1 1 calc R . . . .
H22C H 0.917746 1.158978 0.666608 0.062(10) Uiso 1 1 calc R . . . .
C23 C 0.85806(9) 0.9867(4) 0.56715(9) 0.0235(5) Uani 1 1 d . . . . .
C24 C 0.82888(10) 0.8128(4) 0.58877(10) 0.0277(5) Uani 1 1 d . . . . .
H24 H 0.848271 0.674581 0.599345 0.036(7) Uiso 1 1 calc R . . . .
C25 C 0.77143(10) 0.8406(5) 0.59495(10) 0.0331(6) Uani 1 1 d . . . . .
H25 H 0.751938 0.721585 0.610027 0.029(7) Uiso 1 1 calc R . . . .
C26 C 0.74250(11) 1.0411(5) 0.57923(10) 0.0356(6) Uani 1 1 d . . . . .
H26 H 0.703287 1.059684 0.583457 0.040(8) Uiso 1 1 calc R . . . .
C27 C 0.77109(11) 1.2131(5) 0.55741(11) 0.0366(6) Uani 1 1 d . . . . .
H27 H 0.751403 1.350290 0.546170 0.039(8) Uiso 1 1 calc R . . . .
C28 C 0.82897(11) 1.1861(4) 0.55179(10) 0.0303(5) Uani 1 1 d . . . . .
H28 H 0.848543 1.306252 0.537251 0.042(8) Uiso 1 1 calc R . . . .
C29 C 0.91517(9) 0.7401(4) 0.47173(9) 0.0222(5) Uani 1 1 d . . . . .
C30 C 0.92766(9) 0.5445(4) 0.44357(10) 0.0235(5) Uani 1 1 d . . . . .
H30 H 0.946571 0.422982 0.465674 0.025(6) Uiso 1 1 calc R . . . .
C31 C 0.91298(9) 0.5251(4) 0.38422(10) 0.0244(5) Uani 1 1 d . . . . .
H31 H 0.922240 0.390286 0.366542 0.032(7) Uiso 1 1 calc R . . . .
C32 C 0.88490(9) 0.6979(4) 0.34939(9) 0.0226(5) Uani 1 1 d . . . . .
C33 C 0.87173(9) 0.8895(4) 0.37798(9) 0.0232(5) Uani 1 1 d . . . . .
H33 H 0.852153 1.009731 0.355853 0.024(6) Uiso 1 1 calc R . . . .
C34 C 0.88603(9) 0.9119(4) 0.43751(9) 0.0244(5) Uani 1 1 d . . . . .
H34 H 0.875899 1.045403 0.455162 0.021(6) Uiso 1 1 calc R . . . .
C35 C 0.86731(10) 0.6685(4) 0.28417(9) 0.0261(5) Uani 1 1 d . . . . .
C36 C 0.91736(13) 0.5659(6) 0.25953(11) 0.0483(8) Uani 1 1 d . . . . .
H36A H 0.905470 0.551497 0.217570 0.041(8) Uiso 1 1 calc R . . . .
H36B H 0.926916 0.417292 0.276561 0.057(10) Uiso 1 1 calc R . . . .
H36C H 0.951625 0.663418 0.268725 0.077(13) Uiso 1 1 calc R . . . .
C37 C 0.81395(13) 0.5136(5) 0.27116(12) 0.0434(7) Uani 1 1 d . . . . .
H37A H 0.803034 0.488603 0.229457 0.050(9) Uiso 1 1 calc R . . . .
H37B H 0.781393 0.583741 0.284924 0.078(12) Uiso 1 1 calc R . . . .
H37C H 0.823359 0.369468 0.290783 0.053(9) Uiso 1 1 calc R . . . .
C38 C 0.85095(14) 0.8916(5) 0.25342(11) 0.0446(7) Uani 1 1 d . . . . .
H38A H 0.842494 0.867199 0.211615 0.054(9) Uiso 1 1 calc R . . . .
H38B H 0.883423 0.997265 0.263502 0.057(10) Uiso 1 1 calc R . . . .
H38C H 0.816436 0.953414 0.265410 0.052(9) Uiso 1 1 calc R . . . .
H3' H 0.5359(12) 0.093(5) -0.0453(11) 0.033(7) Uiso 1 1 d . . . . .
H2 H 0.9616(13) 0.680(5) 0.5448(12) 0.036(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 1.0000 . ?
C1 C2 1.532(3) . ?
C1 N3' 1.450(3) . ?
C1 C4 1.524(3) . ?
N2 C20 1.455(3) . ?
N2 C29 1.387(3) . ?
N2 H2 0.86(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.520(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N3' C10 1.387(3) . ?
N3' H3' 0.86(3) . ?
C4 C5 1.389(3) . ?
C4 C9 1.392(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.399(3) . ?
C10 C15 1.401(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.401(3) . ?
C13 C14 1.394(3) . ?
C13 C16 1.525(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.538(3) . ?
C16 C18 1.528(3) . ?
C16 C19 1.532(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.532(3) . ?
C20 C23 1.532(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.514(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.393(3) . ?
C23 C28 1.382(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.398(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(3) . ?
C29 C34 1.396(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.399(3) . ?
C32 C33 1.391(3) . ?
C32 C35 1.526(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.535(3) . ?
C35 C37 1.535(3) . ?
C35 C38 1.527(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 108.5 . . ?
N3' C1 H1 108.5 . . ?
N3' C1 C2 108.54(19) . . ?
N3' C1 C4 110.83(19) . . ?
C4 C1 H1 108.5 . . ?
C4 C1 C2 111.94(17) . . ?
C20 N2 H2 115.3(19) . . ?
C29 N2 C20 122.0(2) . . ?
C29 N2 H2 112.0(19) . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 113.0(2) . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 N3' H3' 118.4(18) . . ?
C10 N3' C1 122.1(2) . . ?
C10 N3' H3' 112.1(18) . . ?
C5 C4 C1 120.5(2) . . ?
C5 C4 C9 118.4(2) . . ?
C9 C4 C1 121.1(2) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(2) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.7(2) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(2) . . ?
C9 C8 H8 119.8 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.7(2) . . ?
C8 C9 H9 119.7 . . ?
N3' C10 C11 119.9(2) . . ?
N3' C10 C15 123.0(2) . . ?
C11 C10 C15 117.1(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.5(2) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.8(2) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C16 121.3(2) . . ?
C14 C13 C12 116.1(2) . . ?
C14 C13 C16 122.5(2) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 C13 122.8(2) . . ?
C15 C14 H14 118.6 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C13 C16 C17 108.68(19) . . ?
C13 C16 C18 111.25(19) . . ?
C13 C16 C19 111.3(2) . . ?
C18 C16 C17 109.1(2) . . ?
C18 C16 C19 107.2(2) . . ?
C19 C16 C17 109.3(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20 108.6 . . ?
N2 C20 C21 107.97(19) . . ?
N2 C20 C23 111.17(19) . . ?
C21 C20 H20 108.6 . . ?
C23 C20 H20 108.6 . . ?
C23 C20 C21 111.88(18) . . ?
C20 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 C20 112.9(2) . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C20 119.8(2) . . ?
C28 C23 C20 121.2(2) . . ?
C28 C23 C24 118.9(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.5(2) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 120.8(2) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
N2 C29 C30 119.6(2) . . ?
N2 C29 C34 123.1(2) . . ?
C34 C29 C30 117.24(19) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.2(2) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.0(2) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C35 120.8(2) . . ?
C33 C32 C31 116.2(2) . . ?
C33 C32 C35 122.9(2) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 C32 122.6(2) . . ?
C34 C33 H33 118.7 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.7(2) . . ?
C33 C34 H34 119.7 . . ?
C32 C35 C36 110.8(2) . . ?
C32 C35 C37 108.57(19) . . ?
C32 C35 C38 111.95(19) . . ?
C37 C35 C36 109.7(2) . . ?
C38 C35 C36 107.7(2) . . ?
C38 C35 C37 108.0(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N3' C10 C11 177.8(2) . . . . ?
C1 N3' C10 C15 -3.1(3) . . . . ?
C1 C4 C5 C6 178.6(2) . . . . ?
C1 C4 C9 C8 -179.2(2) . . . . ?
N2 C20 C21 C22 -179.8(2) . . . . ?
N2 C20 C23 C24 52.7(3) . . . . ?
N2 C20 C23 C28 -129.3(2) . . . . ?
N2 C29 C30 C31 179.6(2) . . . . ?
N2 C29 C34 C33 -179.6(2) . . . . ?
C2 C1 N3' C10 -159.9(2) . . . . ?
C2 C1 C4 C5 -71.7(3) . . . . ?
C2 C1 C4 C9 107.1(2) . . . . ?
N3' C1 C2 C3 177.5(2) . . . . ?
N3' C1 C4 C5 49.6(3) . . . . ?
N3' C1 C4 C9 -131.6(2) . . . . ?
N3' C10 C11 C12 -179.4(2) . . . . ?
N3' C10 C15 C14 179.9(2) . . . . ?
C4 C1 C2 C3 -59.8(3) . . . . ?
C4 C1 N3' C10 76.8(3) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C5 C4 C9 C8 -0.3(3) . . . . ?
C5 C6 C7 C8 -0.1(4) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C7 C8 C9 C4 0.7(4) . . . . ?
C9 C4 C5 C6 -0.2(3) . . . . ?
C10 C11 C12 C13 -1.1(3) . . . . ?
C11 C10 C15 C14 -1.1(3) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C11 C12 C13 C16 179.0(2) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C12 C13 C16 C17 -84.1(3) . . . . ?
C12 C13 C16 C18 35.9(3) . . . . ?
C12 C13 C16 C19 155.4(2) . . . . ?
C13 C14 C15 C10 0.2(3) . . . . ?
C14 C13 C16 C17 94.6(3) . . . . ?
C14 C13 C16 C18 -145.3(2) . . . . ?
C14 C13 C16 C19 -25.8(3) . . . . ?
C15 C10 C11 C12 1.5(3) . . . . ?
C16 C13 C14 C15 -178.6(2) . . . . ?
C20 N2 C29 C30 175.7(2) . . . . ?
C20 N2 C29 C34 -6.4(3) . . . . ?
C20 C23 C24 C25 177.8(2) . . . . ?
C20 C23 C28 C27 -178.5(2) . . . . ?
C21 C20 C23 C24 -68.1(3) . . . . ?
C21 C20 C23 C28 109.9(3) . . . . ?
C23 C20 C21 C22 -57.2(3) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C24 C23 C28 C27 -0.4(3) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
C25 C26 C27 C28 -0.7(4) . . . . ?
C26 C27 C28 C23 0.9(4) . . . . ?
C28 C23 C24 C25 -0.3(3) . . . . ?
C29 N2 C20 C21 -159.3(2) . . . . ?
C29 N2 C20 C23 77.6(3) . . . . ?
C29 C30 C31 C32 -0.2(3) . . . . ?
C30 C29 C34 C33 -1.7(3) . . . . ?
C30 C31 C32 C33 -1.0(3) . . . . ?
C30 C31 C32 C35 -177.8(2) . . . . ?
C31 C32 C33 C34 0.9(3) . . . . ?
C31 C32 C35 C36 -46.1(3) . . . . ?
C31 C32 C35 C37 74.5(3) . . . . ?
C31 C32 C35 C38 -166.3(2) . . . . ?
C32 C33 C34 C29 0.5(3) . . . . ?
C33 C32 C35 C36 137.3(2) . . . . ?
C33 C32 C35 C37 -102.1(3) . . . . ?
C33 C32 C35 C38 17.0(3) . . . . ?
C34 C29 C30 C31 1.6(3) . . . . ?
C35 C32 C33 C34 177.6(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_2
_database_code_depnum_ccdc_archive 'CCDC 2193663'
loop_
_audit_author_name
_audit_author_address
'Sandeep Kaulage'
;IISER Pune
India
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_audit_creation_date             2024-07-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H54 Cl2 N3 P Pd Si'
_chemical_formula_sum            'C33 H54 Cl2 N3 P Pd Si'
_chemical_formula_weight         729.15
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.502(2)
_cell_length_b                   12.782(3)
_cell_length_c                   12.058(2)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 94.41(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     1767.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9756
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.7288
_exptl_absorpt_correction_T_min  0.6643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.512
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.158
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            63801
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.419
_diffrn_reflns_theta_min         2.326
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                8093
_reflns_number_total             8840
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         8840
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.048
_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)+(0.0348P)²+1.1103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0795
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.02) H2A(0.034) H2B(0.034) H2C(0.034) H3A(0.034) H3B(0.034)
 H3C(0.034) H4(0.02) H5A(0.036) H5B(0.036) H5C(0.036) H6A(0.039) H6B(0.039)
 H6C(0.039) H9(0.021) H10(0.026) H11(0.023) H13(0.025) H14A(0.044) H14B(0.044)
 H14C(0.044) H15A(0.042) H15B(0.042) H15C(0.042) H16(0.018) H17A(0.031)
 H17B(0.031) H17C(0.031) H18A(0.036) H18B(0.036) H18C(0.036) H21(0.03)
 H22(0.039) H23(0.039) H24(0.033) H25(0.027) H27A(0.054) H27B(0.054)
 H27C(0.054) H28A(0.052) H28B(0.052) H28C(0.052) H29A(0.065) H29B(0.065)
 H29C(0.065) H31A(0.029) H31B(0.029) H31C(0.029) H32A(0.028) H32B(0.028)
 H32C(0.028) H33A(0.036) H33B(0.036) H33C(0.036)
 Fixed X: H1(0.7966) H2A(0.8751) H2B(0.8843) H2C(0.7862) H3A(0.7118)
 H3B(0.6297) H3C(0.6052) H4(0.6847) H5A(0.5181) H5B(0.5558) H5C(0.4526)
 H6A(0.5236) H6B(0.4965) H6C(0.6165) H9(1.1552) H10(1.1645) H11(1.0011)
 H13(0.7191) H14A(0.7606) H14B(0.8933) H14C(0.848) H15A(0.7008) H15B(0.7465)
 H15C(0.8354) H16(0.9054) H17A(1.0362) H17B(1.1227) H17C(0.9979) H18A(1.0581)
 H18B(1.0184) H18C(1.1357) H21(0.5813) H22(0.6008) H23(0.7834) H24(0.9499)
 H25(0.9319) H27A(0.8079) H27B(0.8729) H27C(0.8423) H28A(0.6339) H28B(0.5779)
 H28C(0.7073) H29A(0.5907) H29B(0.6437) H29C(0.5395) H31A(0.7266) H31B(0.8116)
 H31C(0.6736) H32A(0.6323) H32B(0.5713) H32C(0.6533) H33A(0.8571) H33B(0.8655)
 H33C(0.9265)
 Fixed Y: H1(0.4886) H2A(0.3686) H2B(0.324) H2C(0.2804) H3A(0.5067)
 H3B(0.4068) H3C(0.5117) H4(0.2107) H5A(0.1575) H5B(0.2613) H5C(0.2657)
 H6A(0.1685) H6B(0.2909) H6C(0.2445) H9(0.3917) H10(0.2166) H11(0.1332)
 H13(0.239) H14A(0.1543) H14B(0.1355) H14C(0.2515) H15A(0.0564) H15B(0.093)
 H15C(0.0429) H16(0.5567) H17A(0.6279) H17B(0.5305) H17C(0.5144) H18A(0.6606)
 H18B(0.5743) H18C(0.5581) H21(0.7777) H22(0.9191) H23(0.9689) H24(0.8772)
 H25(0.7358) H27A(0.4566) H27B(0.4659) H27C(0.5692) H28A(0.3625) H28B(0.4039)
 H28C(0.357) H29A(0.525) H29B(0.633) H29C(0.5776) H31A(0.7626) H31B(0.6685)
 H31C(0.6558) H32A(0.8676) H32B(0.7748) H32C(0.8567) H33A(0.8705) H33B(0.8401)
 H33C(0.7677)
 Fixed Z: H1(0.5055) H2A(0.6351) H2B(0.5121) H2C(0.5871) H3A(0.6666)
 H3B(0.6438) H3C(0.5734) H4(0.3909) H5A(0.2897) H5B(0.2275) H5C(0.3091)
 H6A(0.5019) H6B(0.511) H6C(0.5664) H9(0.3733) H10(0.3261) H11(0.2418)
 H13(0.1792) H14A(0.0149) H14B(0.0606) H14C(0.0317) H15A(0.1805) H15B(0.3031)
 H15C(0.2222) H16(0.3507) H17A(0.4901) H17B(0.4823) H17C(0.5301) H18A(0.2883)
 H18B(0.197) H18C(0.2753) H21(0.025) H22(-0.0926) H23(-0.1438) H24(-0.0755)
 H25(0.047) H27A(-0.1382) H27B(-0.0164) H27C(-0.0877) H28A(-0.073) H28B(0.0362)
 H28C(0.0451) H29A(-0.1641) H29B(-0.1159) H29C(-0.0576) H31A(0.4785)
 H31B(0.4512) H31C(0.4272) H32A(0.3414) H32B(0.2694) H32C(0.2123) H33A(0.3608)
 H33B(0.233) H33C(0.3288)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.52883(2) 0.50322(2) 0.31600(2) 0.01187(8) Uani 1 1 d . . . . .
Cl1 Cl 0.42156(9) 0.62305(8) 0.19205(9) 0.0144(2) Uani 1 1 d . . . . .
P1 P 0.66583(9) 0.39398(9) 0.38835(9) 0.0116(2) Uani 1 1 d . . . . .
Si1 Si 0.69167(9) 0.52054(9) 0.23169(9) 0.0108(3) Uani 1 1 d . . . . .
N1 N 0.7654(3) 0.4117(3) 0.2875(3) 0.0122(7) Uani 1 1 d . . . . .
C1 C 0.7464(4) 0.4275(4) 0.5219(4) 0.0164(9) Uani 1 1 d . . . . .
H1 H 0.7966 0.4886 0.5055 0.020 Uiso 1 1 calc R U . . .
Cl2 Cl 0.37005(9) 0.47012(9) 0.43417(10) 0.0214(3) Uani 1 1 d . . . . .
N2 N 0.7497(3) 0.6552(3) 0.2339(3) 0.0122(7) Uani 1 1 d . . . . .
C2 C 0.8306(4) 0.3425(4) 0.5682(4) 0.0228(11) Uani 1 1 d . . . . .
H2A H 0.8751 0.3686 0.6351 0.034 Uiso 1 1 calc R U . . .
H2B H 0.8843 0.3240 0.5121 0.034 Uiso 1 1 calc R U . . .
H2C H 0.7862 0.2804 0.5871 0.034 Uiso 1 1 calc R U . . .
N3 N 0.7152(3) 0.5550(3) 0.0917(3) 0.0145(8) Uani 1 1 d . . . . .
C3 C 0.6660(4) 0.4668(4) 0.6094(4) 0.0230(11) Uani 1 1 d . . . . .
H3A H 0.7118 0.5067 0.6666 0.034 Uiso 1 1 calc R U . . .
H3B H 0.6297 0.4068 0.6438 0.034 Uiso 1 1 calc R U . . .
H3C H 0.6052 0.5117 0.5734 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6160(4) 0.2584(4) 0.3938(4) 0.0167(9) Uani 1 1 d . . . . .
H4 H 0.6847 0.2107 0.3909 0.020 Uiso 1 1 calc R U . . .
C5 C 0.5277(4) 0.2335(4) 0.2963(4) 0.0239(11) Uani 1 1 d . . . . .
H5A H 0.5181 0.1575 0.2897 0.036 Uiso 1 1 calc R U . . .
H5B H 0.5558 0.2613 0.2275 0.036 Uiso 1 1 calc R U . . .
H5C H 0.4526 0.2657 0.3091 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5578(5) 0.2388(4) 0.5033(4) 0.0262(11) Uani 1 1 d . . . . .
H6A H 0.5236 0.1685 0.5019 0.039 Uiso 1 1 calc R U . . .
H6B H 0.4965 0.2909 0.5110 0.039 Uiso 1 1 calc R U . . .
H6C H 0.6165 0.2445 0.5664 0.039 Uiso 1 1 calc R U . . .
C7 C 0.8798(4) 0.3601(3) 0.2880(3) 0.0119(8) Uani 1 1 d . . . . .
C8 C 0.9814(4) 0.4130(4) 0.3306(4) 0.0148(9) Uani 1 1 d . . . . .
C9 C 1.0867(4) 0.3571(4) 0.3433(4) 0.0174(9) Uani 1 1 d . . . . .
H9 H 1.1552 0.3917 0.3733 0.021 Uiso 1 1 calc R U . . .
C10 C 1.0932(4) 0.2538(4) 0.3134(4) 0.0213(10) Uani 1 1 d . . . . .
H10 H 1.1645 0.2166 0.3261 0.026 Uiso 1 1 calc R U . . .
C11 C 0.9953(4) 0.2040(4) 0.2648(4) 0.0192(10) Uani 1 1 d . . . . .
H11 H 1.0011 0.1332 0.2418 0.023 Uiso 1 1 calc R U . . .
C12 C 0.8881(4) 0.2552(4) 0.2489(4) 0.0166(9) Uani 1 1 d . . . . .
C13 C 0.7922(4) 0.1965(4) 0.1810(4) 0.0206(10) Uani 1 1 d . . . . .
H13 H 0.7191 0.2390 0.1792 0.025 Uiso 1 1 calc R U . . .
C14 C 0.8267(5) 0.1832(5) 0.0612(4) 0.0290(12) Uani 1 1 d . . . . .
H14A H 0.7606 0.1543 0.0149 0.044 Uiso 1 1 calc R U . . .
H14B H 0.8933 0.1355 0.0606 0.044 Uiso 1 1 calc R U . . .
H14C H 0.8480 0.2515 0.0317 0.044 Uiso 1 1 calc R U . . .
C15 C 0.7664(5) 0.0874(4) 0.2257(5) 0.0282(12) Uani 1 1 d . . . . .
H15A H 0.7008 0.0564 0.1805 0.042 Uiso 1 1 calc R U . . .
H15B H 0.7465 0.0930 0.3031 0.042 Uiso 1 1 calc R U . . .
H15C H 0.8354 0.0429 0.2222 0.042 Uiso 1 1 calc R U . . .
C16 C 0.9868(4) 0.5288(3) 0.3572(4) 0.0146(10) Uani 1 1 d . . . . .
H16 H 0.9054 0.5567 0.3507 0.018 Uiso 1 1 calc R U . . .
C17 C 1.0408(4) 0.5526(4) 0.4758(4) 0.0208(10) Uani 1 1 d . . . . .
H17A H 1.0362 0.6279 0.4901 0.031 Uiso 1 1 calc R U . . .
H17B H 1.1227 0.5305 0.4823 0.031 Uiso 1 1 calc R U . . .
H17C H 0.9979 0.5144 0.5301 0.031 Uiso 1 1 calc R U . . .
C18 C 1.0560(4) 0.5855(4) 0.2718(4) 0.0241(11) Uani 1 1 d . . . . .
H18A H 1.0581 0.6606 0.2883 0.036 Uiso 1 1 calc R U . . .
H18B H 1.0184 0.5743 0.1970 0.036 Uiso 1 1 calc R U . . .
H18C H 1.1357 0.5581 0.2753 0.036 Uiso 1 1 calc R U . . .
C19 C 0.7415(4) 0.6539(4) 0.1230(4) 0.0142(9) Uani 1 1 d . . . . .
C20 C 0.7553(4) 0.7440(4) 0.0473(4) 0.0162(9) Uani 1 1 d . . . . .
C21 C 0.6563(4) 0.7982(4) 0.0053(4) 0.0251(11) Uani 1 1 d . . . . .
H21 H 0.5813 0.7777 0.0250 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6681(5) 0.8815(5) -0.0647(5) 0.0326(13) Uani 1 1 d . . . . .
H22 H 0.6008 0.9191 -0.0926 0.039 Uiso 1 1 calc R U . . .
C23 C 0.7764(5) 0.9112(4) -0.0950(5) 0.0322(13) Uani 1 1 d . . . . .
H23 H 0.7834 0.9689 -0.1438 0.039 Uiso 1 1 calc R U . . .
C24 C 0.8752(5) 0.8571(4) -0.0542(4) 0.0276(12) Uani 1 1 d . . . . .
H24 H 0.9499 0.8772 -0.0755 0.033 Uiso 1 1 calc R U . . .
C25 C 0.8646(4) 0.7729(4) 0.0181(4) 0.0224(10) Uani 1 1 d . . . . .
H25 H 0.9319 0.7358 0.0470 0.027 Uiso 1 1 calc R U . . .
C26 C 0.6986(3) 0.5054(5) -0.0204(3) 0.0181(8) Uani 1 1 d . . . . .
C27 C 0.8158(4) 0.4987(6) -0.0701(4) 0.0362(12) Uani 1 1 d . . . . .
H27A H 0.8079 0.4566 -0.1382 0.054 Uiso 1 1 calc R U . . .
H27B H 0.8729 0.4659 -0.0164 0.054 Uiso 1 1 calc R U . . .
H27C H 0.8423 0.5692 -0.0877 0.054 Uiso 1 1 calc R U . . .
C28 C 0.6502(6) 0.3978(5) -0.0014(4) 0.0348(13) Uani 1 1 d . . . . .
H28A H 0.6339 0.3625 -0.0730 0.052 Uiso 1 1 calc R U . . .
H28B H 0.5779 0.4039 0.0362 0.052 Uiso 1 1 calc R U . . .
H28C H 0.7073 0.3570 0.0451 0.052 Uiso 1 1 calc R U . . .
C29 C 0.6102(6) 0.5656(5) -0.0963(5) 0.0435(17) Uani 1 1 d . . . . .
H29A H 0.5907 0.5250 -0.1641 0.065 Uiso 1 1 calc R U . . .
H29B H 0.6437 0.6330 -0.1159 0.065 Uiso 1 1 calc R U . . .
H29C H 0.5395 0.5776 -0.0576 0.065 Uiso 1 1 calc R U . . .
C30 C 0.7470(4) 0.7481(3) 0.3103(4) 0.0142(9) Uani 1 1 d . . . . .
C31 C 0.7390(4) 0.7049(4) 0.4272(4) 0.0192(10) Uani 1 1 d . . . . .
H31A H 0.7266 0.7626 0.4785 0.029 Uiso 1 1 calc R U . . .
H31B H 0.8116 0.6685 0.4512 0.029 Uiso 1 1 calc R U . . .
H31C H 0.6736 0.6558 0.4272 0.029 Uiso 1 1 calc R U . . .
C32 C 0.6415(4) 0.8180(4) 0.2807(4) 0.0188(10) Uani 1 1 d . . . . .
H32A H 0.6323 0.8676 0.3414 0.028 Uiso 1 1 calc R U . . .
H32B H 0.5713 0.7748 0.2694 0.028 Uiso 1 1 calc R U . . .
H32C H 0.6533 0.8567 0.2123 0.028 Uiso 1 1 calc R U . . .
C33 C 0.8591(4) 0.8124(4) 0.3080(5) 0.0239(11) Uani 1 1 d . . . . .
H33A H 0.8571 0.8705 0.3608 0.036 Uiso 1 1 calc R U . . .
H33B H 0.8655 0.8401 0.2330 0.036 Uiso 1 1 calc R U . . .
H33C H 0.9265 0.7677 0.3288 0.036 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
Pd1 Cl1 2.4121(13) . ?
Pd1 P1 2.2321(13) . ?
Pd1 Si1 2.2099(12) . ?
Pd1 Cl2 2.4383(13) . ?
P1 Si1 2.5220(17) . ?
P1 N1 1.748(4) . ?
P1 C1 1.846(5) . ?
P1 C4 1.828(5) . ?
Si1 N1 1.738(4) . ?
Si1 N2 1.845(4) . ?
Si1 N3 1.785(4) . ?
Si1 C19 2.251(5) . ?
N1 C7 1.471(5) . ?
C1 H1 1.0000 . ?
C1 C2 1.533(6) . ?
C1 C3 1.539(6) . ?
N2 C19 1.334(6) . ?
N2 C30 1.505(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N3 C19 1.347(6) . ?
N3 C26 1.491(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 1.0000 . ?
C4 C5 1.527(6) . ?
C4 C6 1.546(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.412(6) . ?
C7 C12 1.427(6) . ?
C8 C9 1.404(6) . ?
C8 C16 1.514(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(6) . ?
C12 C13 1.520(7) . ?
C13 H13 1.0000 . ?
C13 C14 1.536(7) . ?
C13 C15 1.532(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.545(6) . ?
C16 C18 1.532(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.485(6) . ?
C20 C21 1.395(7) . ?
C20 C25 1.382(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.371(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.397(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.520(6) . ?
C26 C28 1.508(8) . ?
C26 C29 1.523(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.523(6) . ?
C30 C32 1.527(6) . ?
C30 C33 1.532(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd1 Cl2 95.85(4) . . ?
P1 Pd1 Cl1 162.08(4) . . ?
P1 Pd1 Cl2 101.59(5) . . ?
Si1 Pd1 Cl1 93.59(5) . . ?
Si1 Pd1 P1 69.19(5) . . ?
Si1 Pd1 Cl2 170.28(4) . . ?
Pd1 P1 Si1 54.99(4) . . ?
N1 P1 Pd1 97.33(13) . . ?
N1 P1 Si1 43.49(12) . . ?
N1 P1 C1 105.36(19) . . ?
N1 P1 C4 111.8(2) . . ?
C1 P1 Pd1 119.18(16) . . ?
C1 P1 Si1 115.11(16) . . ?
C4 P1 Pd1 113.17(15) . . ?
C4 P1 Si1 133.66(16) . . ?
C4 P1 C1 109.1(2) . . ?
Pd1 Si1 P1 55.82(4) . . ?
Pd1 Si1 C19 127.32(12) . . ?
N1 Si1 Pd1 98.48(13) . . ?
N1 Si1 P1 43.83(12) . . ?
N1 Si1 N2 125.13(17) . . ?
N1 Si1 N3 117.31(18) . . ?
N1 Si1 C19 133.88(17) . . ?
N2 Si1 Pd1 113.89(13) . . ?
N2 Si1 P1 130.58(13) . . ?
N2 Si1 C19 36.32(16) . . ?
N3 Si1 Pd1 130.93(13) . . ?
N3 Si1 P1 154.39(14) . . ?
N3 Si1 N2 72.71(17) . . ?
N3 Si1 C19 36.75(17) . . ?
C19 Si1 P1 166.36(13) . . ?
Si1 N1 P1 92.68(18) . . ?
C7 N1 P1 124.9(3) . . ?
C7 N1 Si1 140.4(3) . . ?
P1 C1 H1 105.5 . . ?
C2 C1 P1 114.4(3) . . ?
C2 C1 H1 105.5 . . ?
C2 C1 C3 112.2(4) . . ?
C3 C1 P1 112.7(3) . . ?
C3 C1 H1 105.5 . . ?
C19 N2 Si1 88.7(3) . . ?
C19 N2 C30 128.3(4) . . ?
C30 N2 Si1 136.1(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C19 N3 Si1 90.8(3) . . ?
C19 N3 C26 131.6(4) . . ?
C26 N3 Si1 137.2(3) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P1 C4 H4 109.0 . . ?
C5 C4 P1 111.2(3) . . ?
C5 C4 H4 109.0 . . ?
C5 C4 C6 108.5(4) . . ?
C6 C4 P1 110.0(3) . . ?
C6 C4 H4 109.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N1 120.1(4) . . ?
C8 C7 C12 119.7(4) . . ?
C12 C7 N1 120.2(4) . . ?
C7 C8 C16 124.4(4) . . ?
C9 C8 C7 118.6(4) . . ?
C9 C8 C16 116.9(4) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(4) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(4) . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C13 125.3(4) . . ?
C11 C12 C7 118.4(4) . . ?
C11 C12 C13 116.0(4) . . ?
C12 C13 H13 108.5 . . ?
C12 C13 C14 109.4(4) . . ?
C12 C13 C15 114.3(4) . . ?
C14 C13 H13 108.5 . . ?
C15 C13 H13 108.5 . . ?
C15 C13 C14 107.6(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 H16 108.0 . . ?
C8 C16 C17 113.3(4) . . ?
C8 C16 C18 109.7(4) . . ?
C17 C16 H16 108.0 . . ?
C18 C16 H16 108.0 . . ?
C18 C16 C17 109.7(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 Si1 55.0(2) . . ?
N2 C19 N3 106.8(4) . . ?
N2 C19 C20 127.2(4) . . ?
N3 C19 Si1 52.5(2) . . ?
N3 C19 C20 126.0(4) . . ?
C20 C19 Si1 171.5(3) . . ?
C21 C20 C19 119.0(4) . . ?
C25 C20 C19 120.5(4) . . ?
C25 C20 C21 120.5(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(5) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(5) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(5) . . ?
C25 C24 H24 120.1 . . ?
C20 C25 C24 119.4(5) . . ?
C20 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
N3 C26 C27 109.0(4) . . ?
N3 C26 C28 105.9(4) . . ?
N3 C26 C29 111.3(4) . . ?
C27 C26 C29 111.3(5) . . ?
C28 C26 C27 110.9(5) . . ?
C28 C26 C29 108.4(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 C31 106.6(4) . . ?
N2 C30 C32 111.9(4) . . ?
N2 C30 C33 110.8(4) . . ?
C31 C30 C32 109.0(4) . . ?
C31 C30 C33 108.8(4) . . ?
C32 C30 C33 109.7(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_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_4f
_database_code_depnum_ccdc_archive 'CCDC 2193666'
loop_
_audit_author_name
_audit_author_address
'Rama Krishna Gamidi'
;IISER Pune
India
;
_audit_update_record             
;
2024-08-08 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_audit_creation_date             2024-08-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H37 N'
_chemical_formula_sum            'C41 H37 N'
_chemical_formula_weight         543.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.939(2)
_cell_length_b                   26.563(6)
_cell_length_c                   11.124(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.526(6)
_cell_angle_gamma                90
_cell_volume                     2985.7(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5198
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1385 before and 0.1053 after correction.
The Ratio of minimum to maximum transmission is 0.6971.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needles
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.169
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1577
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            105287
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.410
_diffrn_reflns_theta_min         2.125
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4736
_reflns_number_total             7440
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         7440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+2.1173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1368
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C8(H8), C21(H21)
1.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C36(H36), C37(H37), C38(H38)
1.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.55160(14) 0.42032(5) 0.30581(14) 0.0129(3) Uani 1 1 d . . . . .
H1 H 0.570727 0.424460 0.389558 0.015 Uiso 1 1 calc R U . . .
C1 C 0.65442(17) 0.43174(6) 0.26259(16) 0.0115(4) Uani 1 1 d . . . . .
C2 C 0.72994(17) 0.47535(6) 0.31095(16) 0.0112(3) Uani 1 1 d . . . . .
C3 C 0.82915(16) 0.48812(6) 0.26790(16) 0.0115(3) Uani 1 1 d . . . . .
H3 H 0.881257 0.517238 0.302315 0.014 Uiso 1 1 calc R U . . .
C5 C 0.78385(17) 0.41486(7) 0.13445(16) 0.0128(4) Uani 1 1 d . . . . .
H5 H 0.802638 0.394254 0.073842 0.015 Uiso 1 1 calc R U . . .
C4 C 0.85420(17) 0.45929(7) 0.17547(16) 0.0128(4) Uani 1 1 d . . . . .
C6 C 0.68674(17) 0.39924(6) 0.17861(16) 0.0122(4) Uani 1 1 d . . . . .
C7 C 0.95336(18) 0.47560(7) 0.12016(18) 0.0172(4) Uani 1 1 d . . . . .
H7A H 1.004256 0.446330 0.112135 0.026 Uiso 1 1 calc R U . . .
H7B H 1.013501 0.500480 0.178120 0.026 Uiso 1 1 calc R U . . .
H7C H 0.907045 0.490623 0.034127 0.026 Uiso 1 1 calc R U . . .
C8 C 0.70326(17) 0.50658(6) 0.41387(16) 0.0125(4) Uani 1 1 d . . . . .
H8 H 0.605170 0.511272 0.380938 0.015 Uiso 1 1 calc R U . . .
C9 C 0.76294(17) 0.55931(6) 0.43011(17) 0.0132(4) Uani 1 1 d . . . . .
C10 C 0.71453(19) 0.59366(7) 0.32791(18) 0.0192(4) Uani 1 1 d . . . . .
H10 H 0.644045 0.583987 0.249770 0.023 Uiso 1 1 calc R U . . .
C11 C 0.7673(2) 0.64165(7) 0.3382(2) 0.0238(4) Uani 1 1 d . . . . .
H11 H 0.733548 0.664418 0.267178 0.029 Uiso 1 1 calc R U . . .
C12 C 0.86986(19) 0.65648(7) 0.45250(19) 0.0219(4) Uani 1 1 d . . . . .
H12 H 0.906358 0.689343 0.460362 0.026 Uiso 1 1 calc R U . . .
C13 C 0.91757(19) 0.62284(7) 0.55398(19) 0.0196(4) Uani 1 1 d . . . . .
H13 H 0.987354 0.632684 0.632445 0.023 Uiso 1 1 calc R U . . .
C14 C 0.86501(17) 0.57469(7) 0.54314(17) 0.0158(4) Uani 1 1 d . . . . .
H14 H 0.899509 0.551986 0.614212 0.019 Uiso 1 1 calc R U . . .
C15 C 0.74169(17) 0.47709(7) 0.54102(16) 0.0129(4) Uani 1 1 d . . . . .
C16 C 0.83964(18) 0.44020(7) 0.57563(17) 0.0167(4) Uani 1 1 d . . . . .
H16 H 0.888187 0.434604 0.522021 0.020 Uiso 1 1 calc R U . . .
C17 C 0.8675(2) 0.41142(7) 0.68752(18) 0.0222(4) Uani 1 1 d . . . . .
H17 H 0.934297 0.386303 0.709625 0.027 Uiso 1 1 calc R U . . .
C18 C 0.7978(2) 0.41940(8) 0.76647(18) 0.0253(5) Uani 1 1 d . . . . .
H18 H 0.814608 0.399105 0.841446 0.030 Uiso 1 1 calc R U . . .
C19 C 0.7035(2) 0.45710(8) 0.73578(19) 0.0246(5) Uani 1 1 d . . . . .
H19 H 0.657442 0.463386 0.791369 0.029 Uiso 1 1 calc R U . . .
C20 C 0.67589(18) 0.48570(7) 0.62439(17) 0.0183(4) Uani 1 1 d . . . . .
H20 H 0.611167 0.511571 0.604511 0.022 Uiso 1 1 calc R U . . .
C21 C 0.62208(18) 0.34741(6) 0.14351(17) 0.0137(4) Uani 1 1 d . . . . .
H21 H 0.524218 0.352867 0.103596 0.016 Uiso 1 1 calc R U . . .
C22 C 0.66115(19) 0.32070(7) 0.04216(18) 0.0180(4) Uani 1 1 d . . . . .
C23 C 0.5809(2) 0.32459(8) -0.0882(2) 0.0304(5) Uani 1 1 d . . . . .
H23 H 0.499129 0.342059 -0.113667 0.036 Uiso 1 1 calc R U . . .
C24 C 0.6192(3) 0.30302(10) -0.1831(2) 0.0460(7) Uani 1 1 d . . . . .
H24 H 0.563364 0.305837 -0.272486 0.055 Uiso 1 1 calc R U . . .
C25 C 0.7381(3) 0.27765(9) -0.1470(3) 0.0464(7) Uani 1 1 d . . . . .
H25 H 0.764572 0.263258 -0.211368 0.056 Uiso 1 1 calc R U . . .
C26 C 0.8176(3) 0.27334(8) -0.0178(2) 0.0380(6) Uani 1 1 d . . . . .
H26 H 0.899382 0.255887 0.007290 0.046 Uiso 1 1 calc R U . . .
C27 C 0.7794(2) 0.29426(7) 0.0765(2) 0.0256(5) Uani 1 1 d . . . . .
H27 H 0.834782 0.290509 0.165749 0.031 Uiso 1 1 calc R U . . .
C28 C 0.65004(18) 0.31396(7) 0.26233(17) 0.0149(4) Uani 1 1 d . . . . .
C29 C 0.75199(19) 0.32331(7) 0.38141(18) 0.0187(4) Uani 1 1 d . . . . .
H29 H 0.806002 0.352275 0.391690 0.022 Uiso 1 1 calc R U . . .
C30 C 0.7759(2) 0.29070(7) 0.48579(19) 0.0238(4) Uani 1 1 d . . . . .
H30 H 0.844899 0.297888 0.567175 0.029 Uiso 1 1 calc R U . . .
C31 C 0.7000(2) 0.24806(8) 0.4719(2) 0.0288(5) Uani 1 1 d . . . . .
H31 H 0.717899 0.225445 0.542777 0.035 Uiso 1 1 calc R U . . .
C32 C 0.5976(2) 0.23836(8) 0.3539(2) 0.0293(5) Uani 1 1 d . . . . .
H32 H 0.544612 0.209109 0.343775 0.035 Uiso 1 1 calc R U . . .
C33 C 0.5725(2) 0.27124(7) 0.25106(19) 0.0216(4) Uani 1 1 d . . . . .
H33 H 0.500957 0.264604 0.171011 0.026 Uiso 1 1 calc R U . . .
C34 C 0.42288(18) 0.40321(7) 0.23231(18) 0.0160(4) Uani 1 1 d . . . . .
C35 C 0.35244(18) 0.41855(7) 0.10279(18) 0.0191(4) Uani 1 1 d . . . . .
C36 C 0.22500(19) 0.40007(8) 0.0371(2) 0.0255(5) Uani 1 1 d . . . . .
H36 H 0.178331 0.408945 -0.051542 0.031 Uiso 1 1 calc R U . . .
C37 C 0.1648(2) 0.36903(8) 0.0981(2) 0.0291(5) Uani 1 1 d . . . . .
H37 H 0.077796 0.356630 0.052232 0.035 Uiso 1 1 calc R U . . .
C38 C 0.23313(19) 0.35654(7) 0.2260(2) 0.0232(4) Uani 1 1 d . . . . .
H38 H 0.190749 0.336073 0.268568 0.028 Uiso 1 1 calc R U . . .
C39 C 0.36094(19) 0.37247(7) 0.29557(19) 0.0187(4) Uani 1 1 d . . . . .
C40 C 0.4323(2) 0.35854(8) 0.43642(19) 0.0246(5) Uani 1 1 d . . . . .
H40A H 0.374075 0.338005 0.465102 0.037 Uiso 1 1 calc R U . . .
H40B H 0.457121 0.389216 0.489196 0.037 Uiso 1 1 calc R U . . .
H40C H 0.512143 0.339310 0.446703 0.037 Uiso 1 1 calc R U . . .
C41 C 0.4085(2) 0.45552(8) 0.03509(19) 0.0247(5) Uani 1 1 d . . . . .
H41A H 0.470889 0.438214 0.005311 0.037 Uiso 1 1 calc R U . . .
H41B H 0.454597 0.482451 0.095709 0.037 Uiso 1 1 calc R U . . .
H41C H 0.336465 0.469989 -0.039885 0.037 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
N1 H1 0.8800 . ?
N1 C1 1.415(2) . ?
N1 C34 1.406(2) . ?
C1 C2 1.405(2) . ?
C1 C6 1.413(2) . ?
C2 C3 1.386(2) . ?
C2 C8 1.530(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.387(2) . ?
C5 C6 1.393(2) . ?
C4 C7 1.501(2) . ?
C6 C21 1.529(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.527(2) . ?
C8 C15 1.528(2) . ?
C9 C10 1.394(3) . ?
C9 C14 1.385(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(2) . ?
C15 C20 1.393(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(3) . ?
C20 H20 0.9500 . ?
C21 H21 1.0000 . ?
C21 C22 1.525(2) . ?
C21 C28 1.523(2) . ?
C22 C23 1.382(3) . ?
C22 C27 1.391(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(3) . ?
C28 C33 1.393(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.409(3) . ?
C34 C39 1.409(2) . ?
C35 C36 1.392(3) . ?
C35 C41 1.504(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.371(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(3) . ?
C39 C40 1.505(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 H1 115.8 . . ?
C34 N1 H1 115.8 . . ?
C34 N1 C1 128.40(14) . . ?
C2 C1 N1 118.30(15) . . ?
C2 C1 C6 119.85(15) . . ?
C6 C1 N1 121.76(15) . . ?
C1 C2 C8 118.75(14) . . ?
C3 C2 C1 119.54(15) . . ?
C3 C2 C8 121.68(15) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.52(16) . . ?
C4 C3 H3 119.2 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.63(15) . . ?
C6 C5 H5 118.7 . . ?
C3 C4 C7 121.46(16) . . ?
C5 C4 C3 118.04(15) . . ?
C5 C4 C7 120.50(15) . . ?
C1 C6 C21 120.71(14) . . ?
C5 C6 C1 117.96(16) . . ?
C5 C6 C21 121.25(15) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8 106.2 . . ?
C9 C8 C2 112.99(13) . . ?
C9 C8 H8 106.2 . . ?
C9 C8 C15 114.03(14) . . ?
C15 C8 C2 110.55(14) . . ?
C15 C8 H8 106.2 . . ?
C10 C9 C8 119.49(16) . . ?
C14 C9 C8 122.51(16) . . ?
C14 C9 C10 118.00(17) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.23(18) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.00(18) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.03(18) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.84(18) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 120.89(17) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C8 121.74(14) . . ?
C16 C15 C20 118.05(16) . . ?
C20 C15 C8 120.18(16) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.01(16) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.96(19) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.66(18) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.28(17) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 120.95(18) . . ?
C19 C20 H20 119.5 . . ?
C6 C21 H21 107.1 . . ?
C22 C21 C6 111.99(14) . . ?
C22 C21 H21 107.1 . . ?
C28 C21 C6 112.60(14) . . ?
C28 C21 H21 107.1 . . ?
C28 C21 C22 110.49(14) . . ?
C23 C22 C21 119.75(18) . . ?
C23 C22 C27 118.39(18) . . ?
C27 C22 C21 121.79(17) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(2) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.9(2) . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C21 122.98(16) . . ?
C29 C28 C33 118.05(17) . . ?
C33 C28 C21 118.95(16) . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.69(18) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.41(19) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.55(19) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.97(19) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 H33 119.3 . . ?
C32 C33 C28 121.30(19) . . ?
C32 C33 H33 119.3 . . ?
N1 C34 C35 122.34(16) . . ?
N1 C34 C39 117.58(16) . . ?
C35 C34 C39 119.93(17) . . ?
C34 C35 C41 122.20(17) . . ?
C36 C35 C34 118.71(18) . . ?
C36 C35 C41 119.06(18) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.4(2) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.72(19) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 H38 118.6 . . ?
C37 C38 C39 122.71(19) . . ?
C39 C38 H38 118.6 . . ?
C34 C39 C40 120.37(17) . . ?
C38 C39 C34 118.39(18) . . ?
C38 C39 C40 121.22(17) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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
N1 C1 C2 C3 -178.44(15) . . . . ?
N1 C1 C2 C8 3.7(2) . . . . ?
N1 C1 C6 C5 176.13(15) . . . . ?
N1 C1 C6 C21 -7.1(2) . . . . ?
N1 C34 C35 C36 -179.60(16) . . . . ?
N1 C34 C35 C41 -1.8(3) . . . . ?
N1 C34 C39 C38 178.12(16) . . . . ?
N1 C34 C39 C40 -0.6(2) . . . . ?
C1 N1 C34 C35 -34.3(3) . . . . ?
C1 N1 C34 C39 150.24(17) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C1 C2 C8 C9 -164.10(15) . . . . ?
C1 C2 C8 C15 66.7(2) . . . . ?
C1 C6 C21 C22 174.65(16) . . . . ?
C1 C6 C21 C28 -60.1(2) . . . . ?
C2 C1 C6 C5 -7.4(2) . . . . ?
C2 C1 C6 C21 169.43(16) . . . . ?
C2 C3 C4 C5 -5.0(3) . . . . ?
C2 C3 C4 C7 174.48(16) . . . . ?
C2 C8 C9 C10 66.0(2) . . . . ?
C2 C8 C9 C14 -113.60(18) . . . . ?
C2 C8 C15 C16 27.5(2) . . . . ?
C2 C8 C15 C20 -150.70(16) . . . . ?
C3 C2 C8 C9 18.1(2) . . . . ?
C3 C2 C8 C15 -111.10(18) . . . . ?
C5 C6 C21 C22 -8.6(2) . . . . ?
C5 C6 C21 C28 116.60(18) . . . . ?
C4 C5 C6 C1 3.7(3) . . . . ?
C4 C5 C6 C21 -173.04(16) . . . . ?
C6 C1 C2 C3 4.9(2) . . . . ?
C6 C1 C2 C8 -172.94(15) . . . . ?
C6 C5 C4 C3 2.4(3) . . . . ?
C6 C5 C4 C7 -177.12(16) . . . . ?
C6 C21 C22 C23 -94.3(2) . . . . ?
C6 C21 C22 C27 82.5(2) . . . . ?
C6 C21 C28 C29 -17.7(2) . . . . ?
C6 C21 C28 C33 164.03(16) . . . . ?
C8 C2 C3 C4 179.20(16) . . . . ?
C8 C9 C10 C11 -179.08(16) . . . . ?
C8 C9 C14 C13 179.45(15) . . . . ?
C8 C15 C16 C17 -175.76(17) . . . . ?
C8 C15 C20 C19 175.80(17) . . . . ?
C9 C8 C15 C16 -101.11(19) . . . . ?
C9 C8 C15 C20 80.7(2) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C10 C9 C14 C13 -0.2(2) . . . . ?
C10 C11 C12 C13 0.2(3) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C12 C13 C14 C9 -0.2(3) . . . . ?
C14 C9 C10 C11 0.5(3) . . . . ?
C15 C8 C9 C10 -166.65(15) . . . . ?
C15 C8 C9 C14 13.8(2) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C15 C20 C19 -2.5(3) . . . . ?
C16 C17 C18 C19 -2.0(3) . . . . ?
C17 C18 C19 C20 2.0(3) . . . . ?
C18 C19 C20 C15 0.3(3) . . . . ?
C20 C15 C16 C17 2.5(3) . . . . ?
C21 C22 C23 C24 175.96(19) . . . . ?
C21 C22 C27 C26 -175.31(18) . . . . ?
C21 C28 C29 C30 -178.00(17) . . . . ?
C21 C28 C33 C32 176.90(17) . . . . ?
C22 C21 C28 C29 108.37(19) . . . . ?
C22 C21 C28 C33 -69.9(2) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C22 C27 C26 1.5(3) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
C25 C26 C27 C22 -1.1(3) . . . . ?
C27 C22 C23 C24 -0.9(3) . . . . ?
C28 C21 C22 C23 139.29(18) . . . . ?
C28 C21 C22 C27 -43.9(2) . . . . ?
C28 C29 C30 C31 1.2(3) . . . . ?
C29 C28 C33 C32 -1.5(3) . . . . ?
C29 C30 C31 C32 -1.5(3) . . . . ?
C30 C31 C32 C33 0.3(3) . . . . ?
C31 C32 C33 C28 1.2(3) . . . . ?
C33 C28 C29 C30 0.3(3) . . . . ?
C34 N1 C1 C2 137.17(18) . . . . ?
C34 N1 C1 C6 -46.3(3) . . . . ?
C34 C35 C36 C37 2.9(3) . . . . ?
C35 C34 C39 C38 2.5(3) . . . . ?
C35 C34 C39 C40 -176.16(17) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
C36 C37 C38 C39 -1.9(3) . . . . ?
C37 C38 C39 C34 0.6(3) . . . . ?
C37 C38 C39 C40 179.23(18) . . . . ?
C39 C34 C35 C36 -4.2(3) . . . . ?
C39 C34 C35 C41 173.60(17) . . . . ?
C41 C35 C36 C37 -174.94(18) . . . . ?

_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_5c
_database_code_depnum_ccdc_archive 'CCDC 2193664'
loop_
_audit_author_name
_audit_author_address
'Dr. Rama Krishna Gamidi'
;IISER Pune
India
;
_audit_update_record             
;
2024-08-08 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_audit_creation_date             2024-08-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H21 N'
_chemical_formula_sum            'C28 H21 N'
_chemical_formula_weight         371.46
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.6857(15)
_cell_length_b                   12.012(2)
_cell_length_c                   37.160(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3877.1(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8988
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.62
_cell_measurement_theta_min      3.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.7266
_exptl_absorpt_correction_T_min  0.6387
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1772 before and 0.1065 after correction.
The Ratio of minimum to maximum transmission is 0.8790.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plates
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.186
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1220
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            64151
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.833
_diffrn_reflns_theta_min         2.378
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.934
_reflns_number_gt                6422
_reflns_number_total             7843
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 2100 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.6(4)
_refine_ls_extinction_coef       0.00057(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         7843
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0737
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0040P)²+4.0502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1351
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C1(H1), C29(H29)
1.b Aromatic/amide H refined with riding coordinates:
 N1(H1A), N2(H2), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
  C14(H14), C15(H15), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26),
 C27(H27), C28(H28), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
  C40(H40), C42(H42), C43(H43), C47(H47), C48(H48), C51(H51), C52(H52),
 C53(H53), C55(H55), C56(H56)
1.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3997(5) 0.4665(4) 0.26094(12) 0.0298(10) Uani 1 1 d . . . . .
H1 H 0.465412 0.432950 0.241671 0.036 Uiso 1 1 calc R U . . .
N1 N 0.2449(5) 0.4820(3) 0.24663(10) 0.0338(9) Uani 1 1 d . . . . .
H1A H 0.199870 0.546641 0.250249 0.041 Uiso 1 1 calc R U . . .
N2 N 0.8584(5) 0.6074(3) 0.53373(11) 0.0357(10) Uani 1 1 d . . . . .
H2 H 0.893903 0.673267 0.539953 0.043 Uiso 1 1 calc R U . . .
C2 C 0.4638(6) 0.5810(4) 0.27017(14) 0.0403(12) Uani 1 1 d . . . . .
H2A H 0.568459 0.573155 0.279666 0.061 Uiso 1 1 calc R U . . .
H2B H 0.398111 0.616262 0.288333 0.061 Uiso 1 1 calc R U . . .
H2C H 0.465909 0.627213 0.248445 0.061 Uiso 1 1 calc R U . . .
C3 C 0.4029(5) 0.3900(4) 0.29351(12) 0.0292(10) Uani 1 1 d . . . . .
C4 C 0.2715(5) 0.3699(4) 0.31272(12) 0.0333(11) Uani 1 1 d . . . . .
H4 H 0.177580 0.402977 0.305154 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2721(6) 0.3012(4) 0.34345(13) 0.0384(12) Uani 1 1 d . . . . .
H5 H 0.179118 0.287631 0.356170 0.046 Uiso 1 1 calc R U . . .
C7 C 0.5455(5) 0.2726(4) 0.33625(12) 0.0306(10) Uani 1 1 d . . . . .
C6 C 0.4063(6) 0.2544(4) 0.35491(13) 0.0358(11) Uani 1 1 d . . . . .
H6 H 0.406080 0.208714 0.375776 0.043 Uiso 1 1 calc R U . . .
C8 C 0.5443(5) 0.3396(4) 0.30446(12) 0.0296(10) Uani 1 1 d . . . . .
C9 C 0.6857(6) 0.3501(4) 0.28556(13) 0.0367(12) Uani 1 1 d . . . . .
H9 H 0.688804 0.394692 0.264452 0.044 Uiso 1 1 calc R U . . .
C10 C 0.8174(6) 0.2985(5) 0.29666(14) 0.0427(13) Uani 1 1 d . . . . .
H10 H 0.909374 0.306481 0.283063 0.051 Uiso 1 1 calc R U . . .
C11 C 0.8176(6) 0.2334(5) 0.32818(14) 0.0434(13) Uani 1 1 d . . . . .
H11 H 0.909637 0.198420 0.336127 0.052 Uiso 1 1 calc R U . . .
C12 C 0.6842(6) 0.2210(5) 0.34720(13) 0.0402(13) Uani 1 1 d . . . . .
H12 H 0.684517 0.176572 0.368346 0.048 Uiso 1 1 calc R U . . .
C13 C 0.1646(5) 0.4023(4) 0.22786(12) 0.0281(10) Uani 1 1 d . . . . .
C14 C 0.2298(6) 0.2980(4) 0.22114(12) 0.0335(11) Uani 1 1 d . . . . .
H14 H 0.329360 0.281615 0.230326 0.040 Uiso 1 1 calc R U . . .
C15 C 0.1526(6) 0.2186(4) 0.20147(13) 0.0351(11) Uani 1 1 d . . . . .
H15 H 0.200589 0.148826 0.197134 0.042 Uiso 1 1 calc R U . . .
C16 C 0.0053(6) 0.2382(4) 0.18771(12) 0.0321(11) Uani 1 1 d . . . . .
C17 C -0.0644(5) 0.3419(4) 0.19505(11) 0.0287(10) Uani 1 1 d . . . . .
C19 C -0.0627(5) 0.5279(4) 0.22153(12) 0.0302(10) Uani 1 1 d . . . . .
H19 H -0.011432 0.584189 0.234901 0.036 Uiso 1 1 calc R U . . .
C18 C 0.0141(5) 0.4246(4) 0.21502(11) 0.0271(10) Uani 1 1 d . . . . .
C20 C -0.2074(6) 0.5474(4) 0.20904(12) 0.0334(11) Uani 1 1 d . . . . .
H20 H -0.254612 0.617244 0.213817 0.040 Uiso 1 1 calc R U . . .
C21 C -0.2903(5) 0.4656(4) 0.18891(12) 0.0330(11) Uani 1 1 d . . . . .
C22 C -0.2164(5) 0.3634(4) 0.18187(11) 0.0288(10) Uani 1 1 d . . . . .
C23 C -0.0768(6) 0.1576(4) 0.16666(13) 0.0405(13) Uani 1 1 d . . . . .
H23 H -0.029843 0.087871 0.161671 0.049 Uiso 1 1 calc R U . . .
C24 C -0.2176(7) 0.1782(5) 0.15393(14) 0.0455(14) Uani 1 1 d . . . . .
H24 H -0.267856 0.123303 0.139779 0.055 Uiso 1 1 calc R U . . .
C25 C -0.2942(6) 0.2808(4) 0.16107(12) 0.0361(12) Uani 1 1 d . . . . .
C26 C -0.4433(6) 0.3034(5) 0.14874(14) 0.0431(13) Uani 1 1 d . . . . .
H26 H -0.495926 0.248813 0.134913 0.052 Uiso 1 1 calc R U . . .
C27 C -0.5154(6) 0.4029(5) 0.15622(14) 0.0456(14) Uani 1 1 d . . . . .
H27 H -0.616882 0.416055 0.147695 0.055 Uiso 1 1 calc R U . . .
C28 C -0.4402(6) 0.4837(5) 0.17612(13) 0.0418(13) Uani 1 1 d . . . . .
H28 H -0.490585 0.552112 0.181163 0.050 Uiso 1 1 calc R U . . .
C29 C 0.7047(6) 0.6018(4) 0.51810(12) 0.0330(11) Uani 1 1 d . . . . .
H29 H 0.643553 0.544513 0.531420 0.040 Uiso 1 1 calc R U . . .
C30 C 0.6308(6) 0.7158(4) 0.52404(13) 0.0380(12) Uani 1 1 d . . . . .
H30A H 0.689120 0.772483 0.510857 0.057 Uiso 1 1 calc R U . . .
H30B H 0.631518 0.733558 0.549780 0.057 Uiso 1 1 calc R U . . .
H30C H 0.524372 0.714435 0.515295 0.057 Uiso 1 1 calc R U . . .
C31 C 0.7048(6) 0.5725(4) 0.47859(12) 0.0307(10) Uani 1 1 d . . . . .
C32 C 0.5632(6) 0.5389(4) 0.46158(12) 0.0308(11) Uani 1 1 d . . . . .
C33 C 0.5622(6) 0.5173(4) 0.42403(13) 0.0338(11) Uani 1 1 d . . . . .
C34 C 0.7020(6) 0.5283(4) 0.40410(14) 0.0408(13) Uani 1 1 d . . . . .
H34 H 0.701621 0.515444 0.378881 0.049 Uiso 1 1 calc R U . . .
C35 C 0.8351(6) 0.5569(4) 0.42066(13) 0.0386(12) Uani 1 1 d . . . . .
H35 H 0.928230 0.561687 0.407326 0.046 Uiso 1 1 calc R U . . .
C36 C 0.8342(6) 0.5794(4) 0.45790(13) 0.0347(11) Uani 1 1 d . . . . .
H36 H 0.928139 0.600360 0.469114 0.042 Uiso 1 1 calc R U . . .
C37 C 0.4236(6) 0.5219(4) 0.48088(13) 0.0347(11) Uani 1 1 d . . . . .
H37 H 0.421409 0.534936 0.506088 0.042 Uiso 1 1 calc R U . . .
C38 C 0.2920(6) 0.4870(5) 0.46377(14) 0.0418(13) Uani 1 1 d . . . . .
H38 H 0.200016 0.476075 0.477133 0.050 Uiso 1 1 calc R U . . .
C39 C 0.2936(6) 0.4677(5) 0.42677(15) 0.0456(13) Uani 1 1 d . . . . .
H39 H 0.202235 0.444046 0.414979 0.055 Uiso 1 1 calc R U . . .
C40 C 0.4256(7) 0.4827(4) 0.40735(13) 0.0410(13) Uani 1 1 d . . . . .
H40 H 0.424798 0.469399 0.382153 0.049 Uiso 1 1 calc R U . . .
C41 C 0.9522(5) 0.5158(4) 0.53944(12) 0.0274(10) Uani 1 1 d . . . . .
C42 C 0.9056(6) 0.4088(4) 0.52876(13) 0.0334(11) Uani 1 1 d . . . . .
H42 H 0.806181 0.398580 0.518643 0.040 Uiso 1 1 calc R U . . .
C43 C 1.0018(6) 0.3184(4) 0.53274(13) 0.0342(11) Uani 1 1 d . . . . .
H43 H 0.966570 0.246998 0.525491 0.041 Uiso 1 1 calc R U . . .
C45 C 1.1972(5) 0.4360(4) 0.55931(11) 0.0268(10) Uani 1 1 d . . . . .
C46 C 1.0984(5) 0.5303(4) 0.55559(11) 0.0269(10) Uani 1 1 d . . . . .
C47 C 1.1539(6) 0.6350(4) 0.56814(12) 0.0309(11) Uani 1 1 d . . . . .
H47 H 1.091541 0.699366 0.565276 0.037 Uiso 1 1 calc R U . . .
C48 C 1.2935(6) 0.6449(4) 0.58407(12) 0.0314(11) Uani 1 1 d . . . . .
H48 H 1.324221 0.715590 0.592983 0.038 Uiso 1 1 calc R U . . .
C49 C 1.3956(5) 0.5532(4) 0.58791(11) 0.0285(10) Uani 1 1 d . . . . .
C50 C 1.3465(5) 0.4483(4) 0.57463(11) 0.0273(10) Uani 1 1 d . . . . .
C51 C 1.5412(6) 0.5629(5) 0.60314(12) 0.0370(12) Uani 1 1 d . . . . .
H51 H 1.571976 0.631846 0.613369 0.044 Uiso 1 1 calc R U . . .
C52 C 1.6415(6) 0.4740(5) 0.60366(13) 0.0423(13) Uani 1 1 d . . . . .
H52 H 1.741694 0.482630 0.613533 0.051 Uiso 1 1 calc R U . . .
C53 C 1.5963(6) 0.3718(5) 0.58976(13) 0.0385(12) Uani 1 1 d . . . . .
H53 H 1.667070 0.311567 0.589639 0.046 Uiso 1 1 calc R U . . .
C54 C 1.4494(6) 0.3564(4) 0.57604(12) 0.0315(11) Uani 1 1 d . . . . .
C55 C 1.3981(6) 0.2511(4) 0.56261(13) 0.0386(12) Uani 1 1 d . . . . .
H55 H 1.466508 0.189373 0.562671 0.046 Uiso 1 1 calc R U . . .
C56 C 1.2541(6) 0.2384(4) 0.54990(13) 0.0346(11) Uani 1 1 d . . . . .
H56 H 1.221385 0.166449 0.542541 0.042 Uiso 1 1 calc R U . . .
C57 C 1.1490(5) 0.3289(4) 0.54708(12) 0.0300(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 1.0000 . ?
C1 N1 1.458(6) . ?
C1 C2 1.523(7) . ?
C1 C3 1.520(6) . ?
N1 H1A 0.8800 . ?
N1 C13 1.374(6) . ?
N2 H2 0.8800 . ?
N2 C29 1.457(6) . ?
N2 C41 1.386(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.367(6) . ?
C3 C8 1.428(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.409(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.362(7) . ?
C7 C6 1.411(7) . ?
C7 C8 1.429(6) . ?
C7 C12 1.414(7) . ?
C6 H6 0.9500 . ?
C8 C9 1.421(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.365(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.408(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.365(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(6) . ?
C13 C18 1.417(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(7) . ?
C16 C17 1.412(7) . ?
C16 C23 1.435(7) . ?
C17 C18 1.415(6) . ?
C17 C22 1.431(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.429(6) . ?
C19 C20 1.361(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.430(7) . ?
C21 C22 1.410(7) . ?
C21 C28 1.403(7) . ?
C22 C25 1.428(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.334(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.425(8) . ?
C25 C26 1.400(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(8) . ?
C28 H28 0.9500 . ?
C29 H29 1.0000 . ?
C29 C30 1.529(7) . ?
C29 C31 1.510(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.440(7) . ?
C31 C36 1.365(7) . ?
C32 C33 1.419(6) . ?
C32 C37 1.424(7) . ?
C33 C34 1.429(7) . ?
C33 C40 1.401(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.354(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.410(7) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.373(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.367(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.405(6) . ?
C41 C46 1.415(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(7) . ?
C43 H43 0.9500 . ?
C43 C57 1.391(7) . ?
C45 C46 1.428(6) . ?
C45 C50 1.424(6) . ?
C45 C57 1.427(6) . ?
C46 C47 1.425(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.354(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.421(7) . ?
C49 C50 1.419(6) . ?
C49 C51 1.390(7) . ?
C50 C54 1.421(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.388(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(7) . ?
C54 C55 1.431(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.346(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.423(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 H1 108.5 . . ?
N1 C1 C2 107.7(4) . . ?
N1 C1 C3 112.6(4) . . ?
C2 C1 H1 108.5 . . ?
C3 C1 H1 108.5 . . ?
C3 C1 C2 111.1(4) . . ?
C1 N1 H1A 117.8 . . ?
C13 N1 C1 124.3(4) . . ?
C13 N1 H1A 117.8 . . ?
C29 N2 H2 117.9 . . ?
C41 N2 H2 117.9 . . ?
C41 N2 C29 124.2(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C1 120.5(4) . . ?
C4 C3 C8 119.6(4) . . ?
C8 C3 C1 119.9(4) . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(5) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
C6 C7 C8 119.1(4) . . ?
C6 C7 C12 121.4(4) . . ?
C12 C7 C8 119.4(4) . . ?
C5 C6 C7 121.0(5) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C3 C8 C7 118.7(4) . . ?
C9 C8 C3 124.4(4) . . ?
C9 C8 C7 116.9(4) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.3(5) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.3(5) . . ?
C12 C11 H11 120.3 . . ?
C7 C12 H12 119.1 . . ?
C11 C12 C7 121.7(5) . . ?
C11 C12 H12 119.1 . . ?
N1 C13 C14 120.6(4) . . ?
N1 C13 C18 120.5(4) . . ?
C14 C13 C18 118.9(4) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(5) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.6(5) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 118.1(4) . . ?
C15 C16 C23 122.7(5) . . ?
C17 C16 C23 119.2(5) . . ?
C16 C17 C18 120.9(4) . . ?
C16 C17 C22 119.3(4) . . ?
C18 C17 C22 119.8(4) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C20 C19 C18 121.6(5) . . ?
C13 C18 C19 122.5(4) . . ?
C17 C18 C13 119.2(4) . . ?
C17 C18 C19 118.2(4) . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.7(5) . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 117.8(4) . . ?
C28 C21 C20 122.5(5) . . ?
C28 C21 C22 119.6(5) . . ?
C21 C22 C17 120.9(4) . . ?
C21 C22 C25 119.4(4) . . ?
C25 C22 C17 119.7(5) . . ?
C16 C23 H23 119.2 . . ?
C24 C23 C16 121.6(5) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.5(5) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C22 118.7(5) . . ?
C26 C25 C22 118.7(5) . . ?
C26 C25 C24 122.6(5) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.5(5) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.1(5) . . ?
C28 C27 H27 119.9 . . ?
C21 C28 H28 119.7 . . ?
C27 C28 C21 120.7(6) . . ?
C27 C28 H28 119.7 . . ?
N2 C29 H29 108.7 . . ?
N2 C29 C30 106.6(4) . . ?
N2 C29 C31 113.5(4) . . ?
C30 C29 H29 108.7 . . ?
C31 C29 H29 108.7 . . ?
C31 C29 C30 110.4(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C29 119.5(4) . . ?
C36 C31 C29 122.3(5) . . ?
C36 C31 C32 118.2(4) . . ?
C33 C32 C31 119.2(4) . . ?
C33 C32 C37 117.6(5) . . ?
C37 C32 C31 123.1(4) . . ?
C32 C33 C34 119.2(5) . . ?
C40 C33 C32 119.6(5) . . ?
C40 C33 C34 121.2(4) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.9(5) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.3(5) . . ?
C36 C35 H35 120.3 . . ?
C31 C36 C35 123.1(5) . . ?
C31 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C32 C37 H37 119.3 . . ?
C38 C37 C32 121.3(5) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 119.9(5) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.5(5) . . ?
C40 C39 H39 119.8 . . ?
C33 C40 H40 119.5 . . ?
C39 C40 C33 121.0(5) . . ?
C39 C40 H40 119.5 . . ?
N2 C41 C42 120.9(4) . . ?
N2 C41 C46 119.6(4) . . ?
C42 C41 C46 119.4(4) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.1(4) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C57 121.8(4) . . ?
C57 C43 H43 119.1 . . ?
C50 C45 C46 120.2(4) . . ?
C50 C45 C57 119.2(4) . . ?
C57 C45 C46 120.6(4) . . ?
C41 C46 C45 118.8(4) . . ?
C41 C46 C47 123.5(4) . . ?
C47 C46 C45 117.7(4) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.5(5) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 H48 118.8 . . ?
C47 C48 C49 122.3(4) . . ?
C49 C48 H48 118.8 . . ?
C50 C49 C48 117.8(4) . . ?
C51 C49 C48 123.0(4) . . ?
C51 C49 C50 119.3(4) . . ?
C49 C50 C45 120.3(4) . . ?
C49 C50 C54 119.2(4) . . ?
C54 C50 C45 120.4(4) . . ?
C49 C51 H51 119.5 . . ?
C52 C51 C49 121.1(5) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(5) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 121.1(5) . . ?
C54 C53 H53 119.5 . . ?
C50 C54 C55 118.6(4) . . ?
C53 C54 C50 119.2(5) . . ?
C53 C54 C55 122.2(5) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.8(5) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 118.8 . . ?
C55 C56 C57 122.4(5) . . ?
C57 C56 H56 118.8 . . ?
C43 C57 C45 118.2(4) . . ?
C43 C57 C56 123.3(5) . . ?
C56 C57 C45 118.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C13 C14 -0.2(7) . . . . ?
C1 N1 C13 C18 179.8(4) . . . . ?
C1 C3 C4 C5 -178.6(4) . . . . ?
C1 C3 C8 C7 176.8(4) . . . . ?
C1 C3 C8 C9 -4.0(7) . . . . ?
N1 C1 C3 C4 -19.1(6) . . . . ?
N1 C1 C3 C8 161.6(4) . . . . ?
N1 C13 C14 C15 -178.0(4) . . . . ?
N1 C13 C18 C17 178.5(4) . . . . ?
N1 C13 C18 C19 -1.7(7) . . . . ?
N2 C29 C31 C32 165.7(4) . . . . ?
N2 C29 C31 C36 -16.0(7) . . . . ?
N2 C41 C42 C43 176.7(4) . . . . ?
N2 C41 C46 C45 -176.3(4) . . . . ?
N2 C41 C46 C47 3.0(7) . . . . ?
C2 C1 N1 C13 164.3(4) . . . . ?
C2 C1 C3 C4 101.8(5) . . . . ?
C2 C1 C3 C8 -77.5(5) . . . . ?
C3 C1 N1 C13 -72.9(6) . . . . ?
C3 C4 C5 C6 0.9(7) . . . . ?
C3 C8 C9 C10 -178.6(5) . . . . ?
C4 C3 C8 C7 -2.4(7) . . . . ?
C4 C3 C8 C9 176.7(5) . . . . ?
C4 C5 C6 C7 -0.6(8) . . . . ?
C7 C8 C9 C10 0.6(7) . . . . ?
C6 C7 C8 C3 2.7(7) . . . . ?
C6 C7 C8 C9 -176.5(5) . . . . ?
C6 C7 C12 C11 176.4(5) . . . . ?
C8 C3 C4 C5 0.6(7) . . . . ?
C8 C7 C6 C5 -1.3(7) . . . . ?
C8 C7 C12 C11 0.0(8) . . . . ?
C8 C9 C10 C11 -1.1(8) . . . . ?
C9 C10 C11 C12 1.0(9) . . . . ?
C10 C11 C12 C7 -0.5(9) . . . . ?
C12 C7 C6 C5 -177.6(5) . . . . ?
C12 C7 C8 C3 179.2(5) . . . . ?
C12 C7 C8 C9 0.0(7) . . . . ?
C13 C14 C15 C16 -0.7(7) . . . . ?
C14 C13 C18 C17 -1.5(6) . . . . ?
C14 C13 C18 C19 178.3(4) . . . . ?
C14 C15 C16 C17 -1.0(7) . . . . ?
C14 C15 C16 C23 179.0(5) . . . . ?
C15 C16 C17 C18 1.5(7) . . . . ?
C15 C16 C17 C22 -178.8(4) . . . . ?
C15 C16 C23 C24 179.8(5) . . . . ?
C16 C17 C18 C13 -0.2(6) . . . . ?
C16 C17 C18 C19 180.0(4) . . . . ?
C16 C17 C22 C21 179.5(4) . . . . ?
C16 C17 C22 C25 -1.0(6) . . . . ?
C16 C23 C24 C25 -0.9(8) . . . . ?
C17 C16 C23 C24 -0.1(7) . . . . ?
C17 C22 C25 C24 0.0(6) . . . . ?
C17 C22 C25 C26 179.5(4) . . . . ?
C19 C20 C21 C22 -0.8(7) . . . . ?
C19 C20 C21 C28 179.3(4) . . . . ?
C18 C13 C14 C15 2.0(7) . . . . ?
C18 C17 C22 C21 -0.8(6) . . . . ?
C18 C17 C22 C25 178.6(4) . . . . ?
C18 C19 C20 C21 0.3(7) . . . . ?
C20 C19 C18 C13 -179.8(4) . . . . ?
C20 C19 C18 C17 0.0(6) . . . . ?
C20 C21 C22 C17 1.1(6) . . . . ?
C20 C21 C22 C25 -178.4(4) . . . . ?
C20 C21 C28 C27 178.9(5) . . . . ?
C21 C22 C25 C24 179.5(4) . . . . ?
C21 C22 C25 C26 -1.1(6) . . . . ?
C22 C17 C18 C13 -179.9(4) . . . . ?
C22 C17 C18 C19 0.3(6) . . . . ?
C22 C21 C28 C27 -1.0(7) . . . . ?
C22 C25 C26 C27 0.1(7) . . . . ?
C23 C16 C17 C18 -178.6(4) . . . . ?
C23 C16 C17 C22 1.1(6) . . . . ?
C23 C24 C25 C22 1.0(7) . . . . ?
C23 C24 C25 C26 -178.4(5) . . . . ?
C24 C25 C26 C27 179.5(5) . . . . ?
C25 C26 C27 C28 0.4(8) . . . . ?
C26 C27 C28 C21 0.0(8) . . . . ?
C28 C21 C22 C17 -179.0(4) . . . . ?
C28 C21 C22 C25 1.5(6) . . . . ?
C29 N2 C41 C42 2.7(7) . . . . ?
C29 N2 C41 C46 -178.6(4) . . . . ?
C29 C31 C32 C33 176.6(4) . . . . ?
C29 C31 C32 C37 -5.8(7) . . . . ?
C29 C31 C36 C35 -177.3(4) . . . . ?
C30 C29 C31 C32 -74.7(6) . . . . ?
C30 C29 C31 C36 103.6(5) . . . . ?
C31 C32 C33 C34 0.7(7) . . . . ?
C31 C32 C33 C40 178.9(4) . . . . ?
C31 C32 C37 C38 -178.3(5) . . . . ?
C32 C31 C36 C35 1.0(7) . . . . ?
C32 C33 C34 C35 1.2(8) . . . . ?
C32 C33 C40 C39 -0.9(8) . . . . ?
C32 C37 C38 C39 -0.1(8) . . . . ?
C33 C32 C37 C38 -0.7(7) . . . . ?
C33 C34 C35 C36 -2.0(8) . . . . ?
C34 C33 C40 C39 177.2(5) . . . . ?
C34 C35 C36 C31 0.9(8) . . . . ?
C36 C31 C32 C33 -1.8(7) . . . . ?
C36 C31 C32 C37 175.8(5) . . . . ?
C37 C32 C33 C34 -177.0(5) . . . . ?
C37 C32 C33 C40 1.1(7) . . . . ?
C37 C38 C39 C40 0.4(9) . . . . ?
C38 C39 C40 C33 0.2(9) . . . . ?
C40 C33 C34 C35 -176.9(5) . . . . ?
C41 N2 C29 C30 168.3(4) . . . . ?
C41 N2 C29 C31 -69.9(6) . . . . ?
C41 C42 C43 C57 -0.6(8) . . . . ?
C41 C46 C47 C48 178.7(4) . . . . ?
C42 C41 C46 C45 2.4(6) . . . . ?
C42 C41 C46 C47 -178.3(4) . . . . ?
C42 C43 C57 C45 2.8(7) . . . . ?
C42 C43 C57 C56 -176.7(5) . . . . ?
C45 C46 C47 C48 -1.9(6) . . . . ?
C45 C50 C54 C53 177.4(4) . . . . ?
C45 C50 C54 C55 -1.6(6) . . . . ?
C46 C41 C42 C43 -2.0(7) . . . . ?
C46 C45 C50 C49 3.1(6) . . . . ?
C46 C45 C50 C54 -175.5(4) . . . . ?
C46 C45 C57 C43 -2.3(6) . . . . ?
C46 C45 C57 C56 177.2(4) . . . . ?
C46 C47 C48 C49 2.7(7) . . . . ?
C47 C48 C49 C50 -0.5(7) . . . . ?
C47 C48 C49 C51 177.9(4) . . . . ?
C48 C49 C50 C45 -2.4(6) . . . . ?
C48 C49 C50 C54 176.2(4) . . . . ?
C48 C49 C51 C52 -174.6(4) . . . . ?
C49 C50 C54 C53 -1.2(6) . . . . ?
C49 C50 C54 C55 179.9(4) . . . . ?
C49 C51 C52 C53 -1.9(8) . . . . ?
C50 C45 C46 C41 178.4(4) . . . . ?
C50 C45 C46 C47 -0.9(6) . . . . ?
C50 C45 C57 C43 179.0(4) . . . . ?
C50 C45 C57 C56 -1.5(6) . . . . ?
C50 C49 C51 C52 3.8(7) . . . . ?
C50 C54 C55 C56 -2.0(7) . . . . ?
C51 C49 C50 C45 179.2(4) . . . . ?
C51 C49 C50 C54 -2.2(6) . . . . ?
C51 C52 C53 C54 -1.7(8) . . . . ?
C52 C53 C54 C50 3.1(7) . . . . ?
C52 C53 C54 C55 -178.0(4) . . . . ?
C53 C54 C55 C56 179.1(5) . . . . ?
C54 C55 C56 C57 3.8(8) . . . . ?
C55 C56 C57 C43 177.5(5) . . . . ?
C55 C56 C57 C45 -2.1(7) . . . . ?
C57 C45 C46 C41 -0.3(6) . . . . ?
C57 C45 C46 C47 -179.6(4) . . . . ?
C57 C45 C50 C49 -178.2(4) . . . . ?
C57 C45 C50 C54 3.2(6) . . . . ?

_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_1
_database_code_depnum_ccdc_archive 'CCDC 2193662'
loop_
_audit_author_name
_audit_author_address
'Sandeep Kaulage'
;IISER Pune
India
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_audit_creation_date             2024-07-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H50 Cl2 N3 P Pd Si'
_chemical_formula_sum            'C39 H50 Cl2 N3 P Pd Si'
_chemical_formula_weight         797.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.721(2)
_cell_length_b                   14.864(3)
_cell_length_c                   21.818(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.244(6)
_cell_angle_gamma                90
_cell_volume                     3761.9(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9715
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.251
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1096
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            160554
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.359
_diffrn_reflns_theta_min         2.109
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7479
_reflns_number_total             9403
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         9403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²+5.3412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0820
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22)
1.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C9(H9), C8(H8), C6(H6), C5(H5), C4(H4), C10(H10), C11(H11),
 C16(H16), C15(H15), C12(H12), C17(H17), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31)
1.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.48025(2) 0.75588(2) 0.48995(2) 0.01294(5) Uani 1 1 d . . . . .
C1 C 0.3008(2) 0.60924(16) 0.40457(10) 0.0154(5) Uani 1 1 d . . . . .
N1 N 0.23193(16) 0.78570(13) 0.44193(8) 0.0133(4) Uani 1 1 d . . . . .
Si1 Si 0.31103(5) 0.79258(4) 0.51592(3) 0.01183(13) Uani 1 1 d . . . . .
P1 P 0.34009(5) 0.72693(4) 0.41290(3) 0.01234(12) Uani 1 1 d . . . . .
Cl1 Cl 0.57957(5) 0.80189(5) 0.58713(3) 0.02588(14) Uani 1 1 d . . . . .
Cl2 Cl 0.64652(5) 0.70881(5) 0.44446(3) 0.03043(16) Uani 1 1 d . . . . .
C2 C 0.3886(2) 0.54643(17) 0.42014(11) 0.0209(5) Uani 1 1 d . . . . .
H2 H 0.4658 0.5661 0.4319 0.025 Uiso 1 1 calc R U . . .
N2 N 0.26592(16) 0.73790(13) 0.58375(8) 0.0135(4) Uani 1 1 d . . . . .
N3 N 0.27874(16) 0.87992(13) 0.56686(9) 0.0137(4) Uani 1 1 d . . . . .
C3 C 0.3631(2) 0.45549(18) 0.41843(13) 0.0261(6) Uani 1 1 d . . . . .
H3 H 0.4228 0.4128 0.4295 0.031 Uiso 1 1 calc R U . . .
C9 C 0.3219(3) 0.74224(19) 0.22447(12) 0.0283(6) Uani 1 1 d . . . . .
H9 H 0.2772 0.7173 0.1887 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2965(2) 0.72148(18) 0.28327(11) 0.0224(5) Uani 1 1 d . . . . .
H8 H 0.2354 0.6811 0.2877 0.027 Uiso 1 1 calc R U . . .
C7 C 0.3601(2) 0.75954(16) 0.33537(10) 0.0158(5) Uani 1 1 d . . . . .
C6 C 0.1888(2) 0.57987(17) 0.38586(12) 0.0210(5) Uani 1 1 d . . . . .
H6 H 0.1288 0.6222 0.3745 0.025 Uiso 1 1 calc R U . . .
C5 C 0.1649(2) 0.48856(19) 0.38390(13) 0.0280(6) Uani 1 1 d . . . . .
H5 H 0.0884 0.4684 0.3708 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2516(2) 0.42654(18) 0.40086(13) 0.0287(6) Uani 1 1 d . . . . .
H4 H 0.2344 0.3641 0.4004 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4123(2) 0.79913(19) 0.21859(12) 0.0269(6) Uani 1 1 d . . . . .
H10 H 0.4311 0.8120 0.1786 0.032 Uiso 1 1 calc R U . . .
C11 C 0.4759(2) 0.8377(2) 0.26986(12) 0.0263(6) Uani 1 1 d . . . . .
H11 H 0.5373 0.8777 0.2651 0.032 Uiso 1 1 calc R U . . .
C16 C -0.0953(2) 0.83327(17) 0.33643(11) 0.0196(5) Uani 1 1 d . . . . .
H16 H -0.1662 0.8384 0.3095 0.024 Uiso 1 1 calc R U . . .
C15 C -0.0006(2) 0.88222(17) 0.32523(11) 0.0203(5) Uani 1 1 d . . . . .
H15 H -0.0087 0.9237 0.2917 0.024 Uiso 1 1 calc R U . . .
C14 C 0.1067(2) 0.87277(16) 0.36151(10) 0.0157(5) Uani 1 1 d . . . . .
C13 C 0.11782(19) 0.80701(15) 0.40908(10) 0.0131(4) Uani 1 1 d . . . . .
C12 C 0.4501(2) 0.81795(18) 0.32849(11) 0.0202(5) Uani 1 1 d . . . . .
H12 H 0.4939 0.8443 0.3640 0.024 Uiso 1 1 calc R U . . .
C17 C -0.0863(2) 0.77687(17) 0.38701(11) 0.0177(5) Uani 1 1 d . . . . .
H17 H -0.1533 0.7475 0.3968 0.021 Uiso 1 1 calc R U . . .
C18 C 0.01908(19) 0.76212(15) 0.42401(10) 0.0138(4) Uani 1 1 d . . . . .
C19 C 0.0197(2) 0.70477(17) 0.48153(11) 0.0171(5) Uani 1 1 d . . . . .
H19 H 0.1015 0.6891 0.4978 0.020 Uiso 1 1 calc R U . . .
C20 C -0.0295(2) 0.76079(18) 0.53086(12) 0.0243(6) Uani 1 1 d . . . . .
H20A H -0.0243 0.7262 0.5694 0.037 Uiso 1 1 calc R U . . .
H20B H -0.1103 0.7753 0.5162 0.037 Uiso 1 1 calc R U . . .
H20C H 0.0149 0.8166 0.5384 0.037 Uiso 1 1 calc R U . . .
C21 C -0.0493(2) 0.61712(17) 0.47002(13) 0.0238(6) Uani 1 1 d . . . . .
H21A H -0.0365 0.5796 0.5073 0.036 Uiso 1 1 calc R U . . .
H21B H -0.0238 0.5846 0.4353 0.036 Uiso 1 1 calc R U . . .
H21C H -0.1315 0.6312 0.4601 0.036 Uiso 1 1 calc R U . . .
C22 C 0.1985(2) 0.94114(17) 0.35147(11) 0.0191(5) Uani 1 1 d . . . . .
H22 H 0.2733 0.9222 0.3760 0.023 Uiso 1 1 calc R U . . .
C23 C 0.1644(2) 1.03309(18) 0.37534(13) 0.0257(6) Uani 1 1 d . . . . .
H23A H 0.2285 1.0754 0.3752 0.039 Uiso 1 1 calc R U . . .
H23B H 0.1464 1.0266 0.4176 0.039 Uiso 1 1 calc R U . . .
H23C H 0.0965 1.0559 0.3484 0.039 Uiso 1 1 calc R U . . .
C24 C 0.2161(3) 0.9523(2) 0.28376(12) 0.0295(6) Uani 1 1 d . . . . .
H24A H 0.2830 0.9909 0.2814 0.044 Uiso 1 1 calc R U . . .
H24B H 0.1473 0.9798 0.2604 0.044 Uiso 1 1 calc R U . . .
H24C H 0.2291 0.8932 0.2661 0.044 Uiso 1 1 calc R U . . .
C25 C 0.26378(19) 0.81901(16) 0.61017(10) 0.0138(5) Uani 1 1 d . . . . .
C26 C 0.2514(2) 0.83998(16) 0.67551(11) 0.0176(5) Uani 1 1 d . . . . .
C27 C 0.3492(2) 0.85595(18) 0.71811(12) 0.0249(6) Uani 1 1 d . . . . .
H27 H 0.4237 0.8518 0.7060 0.030 Uiso 1 1 calc R U . . .
C28 C 0.3369(3) 0.87793(19) 0.77842(12) 0.0329(7) Uani 1 1 d . . . . .
H28 H 0.4033 0.8897 0.8078 0.039 Uiso 1 1 calc R U . . .
C29 C 0.2286(3) 0.8829(2) 0.79618(13) 0.0371(8) Uani 1 1 d . . . . .
H29 H 0.2210 0.8970 0.8379 0.045 Uiso 1 1 calc R U . . .
C30 C 0.1322(3) 0.8677(2) 0.75400(14) 0.0345(7) Uani 1 1 d . . . . .
H30 H 0.0580 0.8717 0.7665 0.041 Uiso 1 1 calc R U . . .
C31 C 0.1425(2) 0.84644(18) 0.69293(12) 0.0252(6) Uani 1 1 d . . . . .
H31 H 0.0757 0.8365 0.6635 0.030 Uiso 1 1 calc R U . . .
C32 C 0.2821(2) 0.64726(16) 0.61366(11) 0.0173(5) Uani 1 1 d . . . . .
C33 C 0.2952(2) 0.58047(17) 0.56252(11) 0.0216(5) Uani 1 1 d . . . . .
H33A H 0.3059 0.5199 0.5801 0.032 Uiso 1 1 calc R U . . .
H33B H 0.3623 0.5968 0.5428 0.032 Uiso 1 1 calc R U . . .
H33C H 0.2257 0.5816 0.5316 0.032 Uiso 1 1 calc R U . . .
C34 C 0.3902(2) 0.64483(18) 0.66178(12) 0.0254(6) Uani 1 1 d . . . . .
H34A H 0.4059 0.5827 0.6755 0.038 Uiso 1 1 calc R U . . .
H34B H 0.3784 0.6821 0.6974 0.038 Uiso 1 1 calc R U . . .
H34C H 0.4558 0.6681 0.6434 0.038 Uiso 1 1 calc R U . . .
C35 C 0.1759(2) 0.62331(19) 0.64365(14) 0.0294(6) Uani 1 1 d . . . . .
H35A H 0.1861 0.5635 0.6625 0.044 Uiso 1 1 calc R U . . .
H35B H 0.1075 0.6233 0.6120 0.044 Uiso 1 1 calc R U . . .
H35C H 0.1661 0.6678 0.6756 0.044 Uiso 1 1 calc R U . . .
C36 C 0.2694(2) 0.97942(16) 0.56468(11) 0.0161(5) Uani 1 1 d . . . . .
C37 C 0.3436(2) 1.00898(17) 0.51649(12) 0.0227(5) Uani 1 1 d . . . . .
H37A H 0.3340 1.0738 0.5091 0.034 Uiso 1 1 calc R U . . .
H37B H 0.3199 0.9763 0.4777 0.034 Uiso 1 1 calc R U . . .
H37C H 0.4247 0.9959 0.5316 0.034 Uiso 1 1 calc R U . . .
C38 C 0.1426(2) 1.00266(18) 0.54589(12) 0.0219(5) Uani 1 1 d . . . . .
H38A H 0.1344 1.0678 0.5400 0.033 Uiso 1 1 calc R U . . .
H38B H 0.0986 0.9832 0.5785 0.033 Uiso 1 1 calc R U . . .
H38C H 0.1134 0.9719 0.5071 0.033 Uiso 1 1 calc R U . . .
C39 C 0.3160(2) 1.02446(17) 0.62596(11) 0.0220(5) Uani 1 1 d . . . . .
H39A H 0.3163 1.0899 0.6203 0.033 Uiso 1 1 calc R U . . .
H39B H 0.3948 1.0035 0.6398 0.033 Uiso 1 1 calc R U . . .
H39C H 0.2668 1.0089 0.6571 0.033 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
Pd1 Si1 2.2079(7) . ?
Pd1 P1 2.2177(7) . ?
Pd1 Cl1 2.3687(7) . ?
Pd1 Cl2 2.4140(7) . ?
C1 P1 1.812(2) . ?
C1 C2 1.395(3) . ?
C1 C6 1.388(3) . ?
N1 Si1 1.746(2) . ?
N1 P1 1.732(2) . ?
N1 C13 1.459(3) . ?
Si1 P1 2.5180(9) . ?
Si1 N2 1.8315(19) . ?
Si1 N3 1.785(2) . ?
Si1 C25 2.240(2) . ?
P1 C7 1.807(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(4) . ?
N2 C25 1.338(3) . ?
N2 C32 1.497(3) . ?
N3 C25 1.338(3) . ?
N3 C36 1.483(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.392(3) . ?
C9 C10 1.376(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.388(3) . ?
C7 C12 1.391(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(4) . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.377(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.378(4) . ?
C16 C17 1.378(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.394(3) . ?
C14 C13 1.418(3) . ?
C14 C22 1.519(3) . ?
C13 C18 1.414(3) . ?
C12 H12 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.393(3) . ?
C18 C19 1.516(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.537(4) . ?
C19 C21 1.535(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.536(4) . ?
C22 C24 1.530(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.487(3) . ?
C26 C27 1.389(4) . ?
C26 C31 1.387(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.370(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.518(3) . ?
C32 C34 1.526(3) . ?
C32 C35 1.529(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.522(3) . ?
C36 C38 1.524(3) . ?
C36 C39 1.525(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 Pd1 P1 69.36(3) . . ?
Si1 Pd1 Cl1 92.48(3) . . ?
Si1 Pd1 Cl2 170.07(2) . . ?
P1 Pd1 Cl1 161.83(2) . . ?
P1 Pd1 Cl2 100.72(3) . . ?
Cl1 Pd1 Cl2 97.45(3) . . ?
C2 C1 P1 116.96(18) . . ?
C6 C1 P1 123.34(19) . . ?
C6 C1 C2 119.7(2) . . ?
P1 N1 Si1 92.76(9) . . ?
C13 N1 Si1 140.32(15) . . ?
C13 N1 P1 126.68(15) . . ?
Pd1 Si1 P1 55.51(2) . . ?
Pd1 Si1 C25 128.94(6) . . ?
N1 Si1 Pd1 97.22(7) . . ?
N1 Si1 P1 43.41(6) . . ?
N1 Si1 N2 123.01(9) . . ?
N1 Si1 N3 119.12(10) . . ?
N1 Si1 C25 133.71(9) . . ?
N2 Si1 Pd1 118.15(7) . . ?
N2 Si1 P1 129.86(7) . . ?
N2 Si1 C25 36.67(8) . . ?
N3 Si1 Pd1 128.18(7) . . ?
N3 Si1 P1 154.93(7) . . ?
N3 Si1 N2 73.03(9) . . ?
N3 Si1 C25 36.69(8) . . ?
C25 Si1 P1 166.05(7) . . ?
Pd1 P1 Si1 55.14(2) . . ?
C1 P1 Pd1 114.43(8) . . ?
C1 P1 Si1 113.50(8) . . ?
N1 P1 Pd1 97.26(7) . . ?
N1 P1 C1 109.55(10) . . ?
N1 P1 Si1 43.83(6) . . ?
N1 P1 C7 114.02(10) . . ?
C7 P1 Pd1 118.43(8) . . ?
C7 P1 C1 103.33(11) . . ?
C7 P1 Si1 141.63(8) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C25 N2 Si1 88.49(14) . . ?
C25 N2 C32 129.19(19) . . ?
C32 N2 Si1 135.92(15) . . ?
C25 N3 Si1 90.48(15) . . ?
C25 N3 C36 132.91(19) . . ?
C36 N3 Si1 136.60(15) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C10 C9 C8 119.4(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 C9 120.2(2) . . ?
C7 C8 H8 119.9 . . ?
C8 C7 P1 122.06(19) . . ?
C8 C7 C12 119.5(2) . . ?
C12 C7 P1 118.09(18) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 H6 120.1 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.8 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C17 C16 C15 119.5(2) . . ?
C16 C15 H15 119.0 . . ?
C16 C15 C14 122.0(2) . . ?
C14 C15 H15 119.0 . . ?
C15 C14 C13 117.8(2) . . ?
C15 C14 C22 116.8(2) . . ?
C13 C14 C22 125.0(2) . . ?
C14 C13 N1 119.4(2) . . ?
C18 C13 N1 120.5(2) . . ?
C18 C13 C14 120.1(2) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.3(2) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C19 123.3(2) . . ?
C17 C18 C13 118.6(2) . . ?
C17 C18 C19 117.9(2) . . ?
C18 C19 H19 108.4 . . ?
C18 C19 C20 108.5(2) . . ?
C18 C19 C21 113.7(2) . . ?
C20 C19 H19 108.4 . . ?
C21 C19 H19 108.4 . . ?
C21 C19 C20 109.4(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22 108.6 . . ?
C14 C22 C23 108.8(2) . . ?
C14 C22 C24 114.1(2) . . ?
C23 C22 H22 108.6 . . ?
C24 C22 H22 108.6 . . ?
C24 C22 C23 108.0(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 Si1 54.83(11) . . ?
N2 C25 N3 107.04(19) . . ?
N2 C25 C26 127.8(2) . . ?
N3 C25 Si1 52.83(11) . . ?
N3 C25 C26 125.2(2) . . ?
C26 C25 Si1 171.19(17) . . ?
C27 C26 C25 119.6(2) . . ?
C31 C26 C25 119.8(2) . . ?
C31 C26 C27 120.6(2) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.2(3) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.3(3) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 119.2(3) . . ?
C26 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
N2 C32 C33 106.73(18) . . ?
N2 C32 C34 111.2(2) . . ?
N2 C32 C35 109.64(19) . . ?
C33 C32 C34 109.2(2) . . ?
C33 C32 C35 109.7(2) . . ?
C34 C32 C35 110.3(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 C37 105.27(19) . . ?
N3 C36 C38 107.40(19) . . ?
N3 C36 C39 113.2(2) . . ?
C37 C36 C38 112.4(2) . . ?
C37 C36 C39 108.1(2) . . ?
C38 C36 C39 110.4(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

