# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_SM_DT1
_database_code_depnum_ccdc_archive 'CCDC 2507057'
loop_
_audit_author_name
_audit_author_address
'Sariful Molla'
;IISER KOLKATA
India
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_date             2025-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45.811 H48.328 N O2, C6.78 H7.341'
_chemical_formula_sum            'C52.60 H56.16 N O2'
_chemical_formula_weight         734.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     100K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2446(2)
_cell_length_b                   42.1839(8)
_cell_length_c                   9.66550(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.302(2)
_cell_angle_gamma                90
_cell_volume                     4173.64(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13365
_cell_measurement_temperature    106(9)
_cell_measurement_theta_max      68.0830
_cell_measurement_theta_min      4.1690
_cell_oxdiff_angle_alpha         89.9735(19)
_cell_oxdiff_angle_beta          92.2904(19)
_cell_oxdiff_angle_gamma         90.0231(17)
_cell_oxdiff_length_a            10.2425(2)
_cell_oxdiff_length_b            42.1880(8)
_cell_oxdiff_length_c            9.6664(2)
_cell_oxdiff_measurement_reflns_used 13366
_cell_oxdiff_volume              4173.63(16)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1579
_exptl_crystal_preparation       'Dissolved in Toluene'
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            28717
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.657
_diffrn_reflns_theta_min         2.095
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      106(9)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -14.00   0.50    1.75    --  -40.58 -75.00 113.00  192
  2  ω    -67.00  29.00   0.50    1.75    --  -40.58  75.00-118.00  192
  3  ω    -28.00  67.00   0.50    1.75    --   40.58 -75.00 113.00  190
  4  ω    -98.00 -13.00   0.50    9.34    --  -82.50  75.00-118.00  170
  5  ω     27.00  98.00   0.50    9.34    --   96.35 -75.00 113.00  142
  6  ω     70.00 166.00   0.50    9.34    --   96.35  75.00-118.00  192
  7  ω    -96.00 -19.00   0.50    1.75    --  -40.58 138.00 -60.00  154
  8  ω    -24.00  35.00   0.50    1.75    --  -40.58  12.00  90.00  118
  9  ω   -111.00 -26.00   0.50    1.75    --  -40.58 -25.00-180.00  170
 10  ω    -24.00  35.00   0.50    1.75    --  -40.58  12.00-150.00  118
 11  ω    -25.00  43.00   0.50    1.75    --   40.58 -38.00-150.00  136
 12  ω     18.00  78.00   0.50    1.75    --   40.58-104.00 120.00  120
 13  ω    -35.00  24.00   0.50    1.75    --   40.58 -12.00 -30.00  118
 14  ω     14.00 110.00   0.50    1.75    --   40.58  75.00-118.00  192
 15  ω   -152.00 -56.00   0.50    9.34    --  -82.50 -75.00 113.00  192
 16  ω    -57.00 -16.00   0.50    9.34    --  -82.50  50.00 120.00   82
 17  ω   -105.00 -14.00   0.50    9.34    --  -82.50  77.00  60.00  182
 18  ω     29.00  83.00   0.50    9.34    --   96.35 -68.00 150.00  108
 19  ω     80.00 164.00   0.50    9.34    --   96.35  42.00-180.00  168
 20  ω     30.00  57.00   0.50    9.34    --   96.35 -50.00-150.00   54
 21  ω     30.00  57.00   0.50    9.34    --   96.35 -50.00  60.00   54
 22  ω     99.00 160.00   0.50    9.34    --   96.35 117.00-150.00  122
 23  ω     23.00 106.00   0.50    9.34    --   96.35 -96.00  60.00  166
 24  ω     30.00  57.00   0.50    9.34    --   96.35 -50.00 150.00   54
 25  ω     44.00 127.00   0.50    9.34    --   96.35-145.00   0.00  166
 26  ω     29.00  83.00   0.50    9.34    --   96.35 -68.00 -30.00  108
 27  ω     30.00  57.00   0.50    9.34    --   96.35 -50.00  30.00   54
 28  ω     70.00 165.00   0.50    9.34    --   96.35  77.00-150.00  190
 29  ω     28.00  68.00   0.50    9.34    --   96.35 -59.00-180.00   80
 30  ω     75.00 165.00   0.50    9.34    --   96.35  59.00 120.00  180
 31  ω     30.00  57.00   0.50    9.34    --   96.35 -50.00-120.00   54
 32  ω     75.00 165.00   0.50    9.34    --   96.35  59.00 150.00  180
 33  ω     28.00  68.00   0.50    9.34    --   96.35 -59.00 -60.00   80
 34  ω     30.00  57.00   0.50    9.34    --   96.35 -50.00-180.00   54
 35  ω   -109.00 -14.00   0.50    1.75    --  -40.58 -77.00 -60.00  190
 36  ω   -108.00 -17.00   0.50    1.75    --  -40.58 -64.00 150.00  182
 37  ω   -111.00 -26.00   0.50    1.75    --  -40.58 -25.00 -90.00  170
 38  ω   -109.00 -14.00   0.50    1.75    --  -40.58 -77.00   0.00  190
 39  ω   -108.00 -17.00   0.50    1.75    --  -40.58 -64.00  30.00  182
 40  ω   -109.00 -14.00   0.50    1.75    --  -40.58 -77.00  90.00  190
 41  ω    -35.00  24.00   0.50    1.75    --   40.58 -12.00 -90.00  118
 42  ω     14.00 109.00   0.50    1.75    --   40.58  77.00 -60.00  190
 43  ω    -25.00  43.00   0.50    1.75    --   40.58 -38.00 120.00  136
 44  ω     18.00 108.00   0.50    1.75    --   40.58  64.00  30.00  180
 45  ω     77.00 102.00   0.50    9.34    --   96.35  50.00  30.00   50
 46  ω     70.00 165.00   0.50    9.34    --   96.35  77.00 -90.00  190
 47  ω     71.00 170.00   0.50    9.34    --   96.35  17.00   0.00  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0272286000
_diffrn_orient_matrix_UB_12      -0.0299807000
_diffrn_orient_matrix_UB_13      0.0874939000
_diffrn_orient_matrix_UB_21      -0.1399833000
_diffrn_orient_matrix_UB_22      0.0013166000
_diffrn_orient_matrix_UB_23      0.0523842000
_diffrn_orient_matrix_UB_31      -0.0481918000
_diffrn_orient_matrix_UB_32      -0.0208055000
_diffrn_orient_matrix_UB_33      -0.1226418000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5678
_reflns_number_total             7405
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.0013(3)
_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   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7405
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0989
_refine_ls_restrained_S_all      1.121
_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)+(0.1709P)²+11.2891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2707
_refine_ls_wR_factor_ref         0.3464
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C00U-C01H \\sim C00U-C2
 with sigma of 0.02
 C00U-C01I \\sim C00U-C3
 with sigma of 0.02
 C00U-C01J \\sim C00U-C1
 with sigma of 0.02
 C01H-C01I \\sim C01H-C01J \\sim C01I-C01J \\sim C1-C2 \\sim C1-C3 \\sim C2-C3
 with sigma of 0.04
 C00U-C01H \\sim C00U-C01I \\sim C00U-C01J \\sim C00U-C1 \\sim C00U-C2 \\sim
C00U-C3 \\sim C00U-C00B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C01H, C01I, C01J
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C2, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C01H, C01I, C01J, C00U, C00B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C2, C3, C00U, C00B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C1)=Sof(C2)=Sof(C3)=1-FVAR(1)
 Sof(C01H)=Sof(C01I)=Sof(C01J)=FVAR(1)
 Sof(C01K)=Sof(H4)=Sof(Ha)=Sof(Hb)=FVAR(2)
 Sof(C01G)=Sof(H01s)=Sof(H01t)=Sof(H01u)=FVAR(3)
 Sof(C01C)=Sof(H01p)=Sof(H01q)=Sof(H01r)=FVAR(4)
5.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C005(H005), C00A(H00A), C00D(H00D), C00E(H00E), C00F(H00F),
 C00H(H00H), C00J(H00J), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00S(H00S), C00T(H00T), C00W(H00W), C00Z(H00Z), C010(H010),
 C011(H011), C013(H013), C019(H019), C01A(H01), C01E(H1), C01F(H2)
5.b Idealised Me refined as rotating group:
 C012(H01a,H01b,H01c), C014(H01d,H01e,H01f), C016(H01g,H01h,H01i), C017(H01j,
 H01k,H01l), C01B(H01m,H01n,H01o), C01C(H01p,H01q,H01r), C01G(H01s,H01t,H01u),
 C01H(H01v,H01w,H01x), C01I(H01y,H2a,H2b), C01J(H01z,H,H3), C01K(H4,Ha,Hb)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 1.0605(3) 0.21524(7) 0.3610(4) 0.0401(8) Uani 1 1 d . . . . .
O002 O 0.1848(3) 0.15323(8) 0.5972(3) 0.0429(8) Uani 1 1 d . . . . .
N003 N 0.5694(3) 0.24603(8) 0.5575(4) 0.0323(8) Uani 1 1 d . . . . .
C004 C 0.4001(4) 0.28672(9) 0.5599(4) 0.0270(9) Uani 1 1 d . . . . .
H004 H 0.335001 0.271127 0.540501 0.032 Uiso 1 1 calc R U . . .
C005 C 0.3658(4) 0.31789(10) 0.5734(4) 0.0288(9) Uani 1 1 d . . . . .
H005 H 0.276375 0.323436 0.559341 0.035 Uiso 1 1 calc R U . . .
C006 C 0.4552(4) 0.34201(9) 0.6067(4) 0.0270(9) Uani 1 1 d . . . . .
C007 C 0.9379(4) 0.22378(10) 0.4020(4) 0.0297(9) Uani 1 1 d . . . . .
C008 C 0.3035(4) 0.41825(10) 0.4742(4) 0.0284(9) Uani 1 1 d . . . . .
C009 C 0.6939(4) 0.23848(10) 0.5010(4) 0.0284(9) Uani 1 1 d . . . . .
C00A C 0.2369(4) 0.43036(10) 0.3562(4) 0.0304(9) Uani 1 1 d . . . . .
H00A H 0.214652 0.416237 0.282441 0.037 Uiso 1 1 calc R U . . .
C00B C 0.5504(4) 0.40923(10) 0.9455(4) 0.0292(9) Uani 1 1 d D . . . .
C00C C 0.4168(4) 0.37576(10) 0.6050(4) 0.0295(9) Uani 1 1 d . . . . .
C00D C 0.3436(4) 0.38739(9) 0.4888(4) 0.0280(9) Uani 1 1 d . . . . .
H00D H 0.320642 0.372940 0.416467 0.034 Uiso 1 1 calc R U . . .
C00E C 0.5858(4) 0.33250(10) 0.6245(4) 0.0309(9) Uani 1 1 d . . . . .
H00E H 0.650956 0.348014 0.644983 0.037 Uiso 1 1 calc R U . . .
C00F C 0.5186(4) 0.38789(10) 0.8377(4) 0.0311(9) Uani 1 1 d . . . . .
H00F H 0.542760 0.366281 0.849293 0.037 Uiso 1 1 calc R U . . .
C00G C 0.5322(4) 0.27792(10) 0.5749(4) 0.0295(9) Uani 1 1 d . . . . .
C00H C 0.7481(4) 0.25727(10) 0.4009(4) 0.0311(9) Uani 1 1 d . . . . .
H00H H 0.701319 0.275144 0.365363 0.037 Uiso 1 1 calc R U . . .
C00I C 0.4536(4) 0.39684(9) 0.7151(4) 0.0303(9) Uani 1 1 d . . . . .
C00J C 0.4386(4) 0.20364(10) 0.4487(4) 0.0294(9) Uani 1 1 d . . . . .
H00J H 0.479776 0.207389 0.363913 0.035 Uiso 0.79(10) 1 calc R U . . .
C00K C 0.4448(4) 0.45257(10) 0.8142(4) 0.0314(9) Uani 1 1 d . . . . .
C00L C 0.4747(4) 0.22126(9) 0.5646(4) 0.0290(9) Uani 1 1 d . . . . .
C00M C 0.8831(4) 0.20435(10) 0.4993(5) 0.0321(9) Uani 1 1 d . . . . .
H00M H 0.928345 0.186013 0.532135 0.039 Uiso 1 1 calc R U . . .
C00N C 0.3189(4) 0.19217(10) 0.6975(5) 0.0341(10) Uani 1 1 d . . . . .
H00N H 0.278129 0.188389 0.782532 0.041 Uiso 1 1 calc R U . . .
C00O C 0.4170(4) 0.21518(10) 0.6896(4) 0.0312(9) Uani 1 1 d . . . . .
H00O H 0.444297 0.226689 0.770206 0.037 Uiso 1.00(10) 1 calc R U . . .
C00P C 0.8710(4) 0.25012(10) 0.3517(5) 0.0318(9) Uani 1 1 d . . . . .
H00P H 0.908453 0.263273 0.284058 0.038 Uiso 1 1 calc R U . . .
C00Q C 0.6220(4) 0.30125(10) 0.6130(4) 0.0308(9) Uani 1 1 d . . . . .
H00Q H 0.710677 0.295510 0.631571 0.037 Uiso 1 1 calc R U . . .
C00R C 0.2017(4) 0.46212(10) 0.3420(5) 0.0333(10) Uani 1 1 d . . . . .
C00S C 0.7616(4) 0.21182(10) 0.5486(4) 0.0311(9) Uani 1 1 d . . . . .
H00S H 0.724132 0.198531 0.615714 0.037 Uiso 1 1 calc R U . . .
C00T C 0.3425(4) 0.18049(10) 0.4552(4) 0.0319(9) Uani 1 1 d . . . . .
H00T H 0.318162 0.168475 0.375149 0.038 Uiso 1 1 calc R U . . .
C00U C 0.6254(4) 0.39858(10) 1.0779(4) 0.0342(10) Uani 1 1 d D . . . .
C00V C 0.2818(4) 0.17491(10) 0.5798(5) 0.0333(10) Uani 1 1 d . . . . .
C00W C 0.5102(4) 0.44101(10) 0.9300(4) 0.0328(10) Uani 1 1 d . . . . .
H00W H 0.529537 0.455255 1.004172 0.039 Uiso 1 1 calc R U . . .
C00X C 0.2979(5) 0.47389(10) 0.5728(5) 0.0362(10) Uani 1 1 d . . . . .
C00Y C 0.1295(5) 0.47506(10) 0.2122(5) 0.0360(10) Uani 1 1 d . . . . .
C00Z C 0.3352(5) 0.49475(10) 0.6815(5) 0.0382(11) Uani 1 1 d . . . . .
H00Z H 0.314210 0.516630 0.673745 0.046 Uiso 1 1 calc R U . . .
C010 C 0.2346(4) 0.48314(10) 0.4518(5) 0.0356(10) Uani 1 1 d . . . . .
H010 H 0.211501 0.504839 0.441232 0.043 Uiso 1 1 calc R U . . .
C011 C 0.4022(5) 0.48366(10) 0.7997(5) 0.0380(11) Uani 1 1 d . . . . .
H011 H 0.419561 0.498017 0.873943 0.046 Uiso 1 1 calc R U . . .
C012 C 1.1289(4) 0.23758(12) 0.2822(5) 0.0423(11) Uani 1 1 d . . . . .
H01A H 1.084128 0.240239 0.191436 0.063 Uiso 1 1 calc R U . . .
H01B H 1.218134 0.230002 0.269778 0.063 Uiso 1 1 calc R U . . .
H01C H 1.131962 0.257971 0.330801 0.063 Uiso 1 1 calc R U . . .
C013 C 0.9371(5) 0.15596(15) 0.1318(6) 0.0535(14) Uani 1 1 d . . . . .
H013 H 0.923734 0.164666 0.220778 0.064 Uiso 1 1 calc R U . . .
C014 C 0.1484(6) 0.13453(12) 0.4779(6) 0.0494(13) Uani 1 1 d . . . . .
H01D H 0.119742 0.148532 0.401673 0.074 Uiso 1 1 calc R U . . .
H01E H 0.076952 0.120217 0.500293 0.074 Uiso 1 1 calc R U . . .
H01F H 0.223732 0.122060 0.450107 0.074 Uiso 1 1 calc R U . . .
C015 C 0.4324(6) 0.43174(12) 0.6881(5) 0.052(2) Uani 1.00(2) 1 d . . . . .
C016 C -0.0012(6) 0.48869(14) 0.2512(6) 0.0548(14) Uani 1 1 d . . . . .
H01G H -0.053280 0.472090 0.293575 0.082 Uiso 1 1 calc R U . . .
H01H H -0.047925 0.496700 0.167924 0.082 Uiso 1 1 calc R U . . .
H01I H 0.013285 0.506081 0.317279 0.082 Uiso 1 1 calc R U . . .
C017 C 0.1041(6) 0.44965(12) 0.1011(6) 0.0513(14) Uani 1 1 d . . . . .
H01J H 0.187535 0.441016 0.072313 0.077 Uiso 1 1 calc R U . . .
H01K H 0.057076 0.459102 0.020994 0.077 Uiso 1 1 calc R U . . .
H01L H 0.051322 0.432570 0.138936 0.077 Uiso 1 1 calc R U . . .
C018 C 0.9181(5) 0.12404(16) 0.1091(7) 0.0614(17) Uani 1 1 d . . . . .
C019 C 0.9960(5) 0.16282(16) -0.1016(6) 0.0573(15) Uani 1 1 d . . . . .
H019 H 1.022819 0.176274 -0.174026 0.069 Uiso 1 1 calc R U . . .
C01A C 0.9755(5) 0.17533(14) 0.0263(7) 0.0575(15) Uani 1 1 d . . . . .
H01 H 0.987622 0.197377 0.042301 0.069 Uiso 1 1 calc R U . . .
C01B C 0.2134(6) 0.50135(14) 0.1484(6) 0.0551(14) Uani 1 1 d . . . . .
H01M H 0.226404 0.518631 0.215261 0.083 Uiso 1 1 calc R U . . .
H01N H 0.168553 0.509495 0.064236 0.083 Uiso 1 1 calc R U . . .
H01O H 0.298319 0.492570 0.125174 0.083 Uiso 1 1 calc R U . . .
C01C C 0.1924(6) 0.42837(13) 0.6975(7) 0.055(2) Uani 0.954(18) 1 d . . P . .
H01P H 0.189512 0.405232 0.705977 0.083 Uiso 0.954(18) 1 calc R U P . .
H01Q H 0.110629 0.435954 0.653057 0.083 Uiso 0.954(18) 1 calc R U P . .
H01R H 0.203800 0.437856 0.789721 0.083 Uiso 0.954(18) 1 calc R U P . .
C01D C 0.3159(7) 0.43856(12) 0.6027(6) 0.055(2) Uani 0.97(2) 1 d . . . . .
C01E C 0.9392(6) 0.11193(16) -0.0240(8) 0.0677(18) Uani 1 1 d . . . . .
H1 H 0.925961 0.090054 -0.043218 0.081 Uiso 1 1 calc R U . . .
C01F C 0.9789(6) 0.13208(17) -0.1258(7) 0.0656(17) Uani 1 1 d . . . . .
H2 H 0.994534 0.123851 -0.215087 0.079 Uiso 1 1 calc R U . . .
C01G C 0.5571(6) 0.44236(14) 0.5938(7) 0.050(2) Uani 0.892(18) 1 d . . P . .
H01S H 0.639252 0.438681 0.646818 0.074 Uiso 0.892(18) 1 calc R U P . .
H01T H 0.549525 0.464897 0.570242 0.074 Uiso 0.892(18) 1 calc R U P . .
H01U H 0.556173 0.429755 0.508541 0.074 Uiso 0.892(18) 1 calc R U P . .
C01H C 0.7412(7) 0.42135(16) 1.1011(8) 0.0341(18) Uani 0.620(9) 1 d D . P A 1
H01V H 0.797558 0.420318 1.021618 0.051 Uiso 1 1 calc R U . . .
H01W H 0.791471 0.415232 1.185310 0.051 Uiso 1 1 calc R U . . .
H01X H 0.708607 0.443035 1.111155 0.051 Uiso 1 1 calc R U . . .
C01I C 0.6690(7) 0.36535(15) 1.0729(7) 0.0342(18) Uani 0.620(9) 1 d D . P A 1
H01Y H 0.592735 0.351323 1.068567 0.051 Uiso 1 1 calc R U . . .
H2A H 0.723120 0.360528 1.156170 0.051 Uiso 1 1 calc R U . . .
H2B H 0.720312 0.362098 0.990647 0.051 Uiso 1 1 calc R U . . .
C01J C 0.5316(7) 0.40315(19) 1.1966(7) 0.0402(19) Uani 0.620(9) 1 d D . P A 1
H01Z H 0.508113 0.425604 1.203339 0.060 Uiso 1 1 calc R U . . .
H H 0.574378 0.396215 1.283859 0.060 Uiso 1 1 calc R U . . .
H3 H 0.452412 0.390547 1.178082 0.060 Uiso 1 1 calc R U . . .
C01K C 0.8704(8) 0.1014(3) 0.2121(10) 0.082(4) Uani 0.78(2) 1 d . . P . .
H4 H 0.938694 0.097756 0.284257 0.124 Uiso 0.78(2) 1 calc R U P . .
HA H 0.848119 0.081248 0.166289 0.124 Uiso 0.78(2) 1 calc R U P . .
HB H 0.792561 0.110070 0.254083 0.124 Uiso 0.78(2) 1 calc R U P . .
C1 C 0.6636(16) 0.4234(3) 1.1864(14) 0.056(4) Uani 0.380(9) 1 d D . P A 2
C2 C 0.7578(11) 0.3820(3) 1.0372(14) 0.048(4) Uani 0.380(9) 1 d D . P A 2
C3 C 0.5521(14) 0.3712(3) 1.1536(14) 0.053(4) Uani 0.380(9) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C007 1.380(5) . ?
O001 C012 1.415(6) . ?
O002 C00V 1.366(5) . ?
O002 C014 1.434(6) . ?
N003 C009 1.443(5) . ?
N003 C00G 1.410(5) . ?
N003 C00L 1.429(5) . ?
C004 H004 0.9500 . ?
C004 C005 1.369(6) . ?
C004 C00G 1.405(6) . ?
C005 H005 0.9500 . ?
C005 C006 1.398(5) . ?
C006 C00C 1.477(6) . ?
C006 C00E 1.401(6) . ?
C007 C00M 1.384(6) . ?
C007 C00P 1.384(6) . ?
C008 C00A 1.402(6) . ?
C008 C00D 1.370(6) . ?
C008 C01D 1.511(6) . ?
C009 C00H 1.384(6) . ?
C009 C00S 1.390(6) . ?
C00A H00A 0.9500 . ?
C00A C00R 1.393(6) . ?
C00B C00F 1.405(6) . ?
C00B C00U 1.533(5) . ?
C00B C00W 1.408(6) . ?
C00C C00D 1.413(6) . ?
C00C C00I 1.426(6) . ?
C00D H00D 0.9500 . ?
C00E H00E 0.9500 . ?
C00E C00Q 1.375(6) . ?
C00F H00F 0.9500 . ?
C00F C00I 1.388(6) . ?
C00G C00Q 1.387(6) . ?
C00H H00H 0.9500 . ?
C00H C00P 1.397(6) . ?
C00I C015 1.509(6) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.383(6) . ?
C00J C00T 1.390(6) . ?
C00K C00W 1.371(6) . ?
C00K C011 1.388(6) . ?
C00K C015 1.504(6) . ?
C00L C00O 1.390(6) . ?
C00M H00M 0.9500 . ?
C00M C00S 1.386(6) . ?
C00N H00N 0.9500 . ?
C00N C00O 1.402(6) . ?
C00N C00V 1.391(6) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R C00Y 1.531(6) . ?
C00R C010 1.413(6) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00V 1.397(6) . ?
C00U C01H 1.537(7) . ?
C00U C01I 1.473(7) . ?
C00U C01J 1.538(7) . ?
C00U C1 1.523(10) . ?
C00U C2 1.590(10) . ?
C00U C3 1.573(11) . ?
C00W H00W 0.9500 . ?
C00X C00Z 1.411(6) . ?
C00X C010 1.371(6) . ?
C00X C01D 1.528(7) . ?
C00Y C016 1.518(7) . ?
C00Y C017 1.532(7) . ?
C00Y C01B 1.547(7) . ?
C00Z H00Z 0.9500 . ?
C00Z C011 1.391(7) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 H013 0.9500 . ?
C013 C018 1.377(9) . ?
C013 C01A 1.376(9) . ?
C014 H01D 0.9800 . ?
C014 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
C015 C01D 1.452(8) . ?
C015 C01G 1.661(9) . ?
C016 H01G 0.9800 . ?
C016 H01H 0.9800 . ?
C016 H01I 0.9800 . ?
C017 H01J 0.9800 . ?
C017 H01K 0.9800 . ?
C017 H01L 0.9800 . ?
C018 C01E 1.409(10) . ?
C018 C01K 1.478(10) . ?
C019 H019 0.9500 . ?
C019 C01A 1.369(9) . ?
C019 C01F 1.328(9) . ?
C01A H01 0.9500 . ?
C01B H01M 0.9800 . ?
C01B H01N 0.9800 . ?
C01B H01O 0.9800 . ?
C01C H01P 0.9800 . ?
C01C H01Q 0.9800 . ?
C01C H01R 0.9800 . ?
C01C C01D 1.648(9) . ?
C01E H1 0.9500 . ?
C01E C01F 1.374(10) . ?
C01F H2 0.9500 . ?
C01G H01S 0.9800 . ?
C01G H01T 0.9800 . ?
C01G H01U 0.9800 . ?
C01H H01V 0.9800 . ?
C01H H01W 0.9800 . ?
C01H H01X 0.9800 . ?
C01I H01Y 0.9800 . ?
C01I H2A 0.9800 . ?
C01I H2B 0.9800 . ?
C01J H01Z 0.9800 . ?
C01J H 0.9800 . ?
C01J H3 0.9800 . ?
C01K H4 0.9800 . ?
C01K HA 0.9800 . ?
C01K HB 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
C007 O001 C012 117.2(3) . . ?
C00V O002 C014 115.8(4) . . ?
C00G N003 C009 120.2(3) . . ?
C00G N003 C00L 120.3(3) . . ?
C00L N003 C009 117.9(3) . . ?
C005 C004 H004 120.2 . . ?
C005 C004 C00G 119.6(4) . . ?
C00G C004 H004 120.2 . . ?
C004 C005 H005 118.2 . . ?
C004 C005 C006 123.6(4) . . ?
C006 C005 H005 118.2 . . ?
C005 C006 C00C 121.8(4) . . ?
C005 C006 C00E 115.7(4) . . ?
C00E C006 C00C 122.0(4) . . ?
O001 C007 C00M 116.1(4) . . ?
O001 C007 C00P 123.5(4) . . ?
C00M C007 C00P 120.4(4) . . ?
C00A C008 C01D 119.0(4) . . ?
C00D C008 C00A 124.4(4) . . ?
C00D C008 C01D 116.1(4) . . ?
C00H C009 N003 121.6(4) . . ?
C00H C009 C00S 119.1(4) . . ?
C00S C009 N003 119.4(4) . . ?
C008 C00A H00A 118.4 . . ?
C00R C00A C008 123.1(4) . . ?
C00R C00A H00A 118.4 . . ?
C00F C00B C00U 121.6(4) . . ?
C00F C00B C00W 118.2(4) . . ?
C00W C00B C00U 120.1(4) . . ?
C00D C00C C006 118.5(4) . . ?
C00D C00C C00I 119.5(4) . . ?
C00I C00C C006 122.0(4) . . ?
C008 C00D C00C 124.0(4) . . ?
C008 C00D H00D 118.0 . . ?
C00C C00D H00D 118.0 . . ?
C006 C00E H00E 119.2 . . ?
C00Q C00E C006 121.6(4) . . ?
C00Q C00E H00E 119.2 . . ?
C00B C00F H00F 118.4 . . ?
C00I C00F C00B 123.2(4) . . ?
C00I C00F H00F 118.4 . . ?
C004 C00G N003 120.2(4) . . ?
C00Q C00G N003 121.9(4) . . ?
C00Q C00G C004 117.8(4) . . ?
C009 C00H H00H 119.8 . . ?
C009 C00H C00P 120.5(4) . . ?
C00P C00H H00H 119.8 . . ?
C00C C00I C015 116.6(4) . . ?
C00F C00I C00C 124.8(4) . . ?
C00F C00I C015 118.2(4) . . ?
C00L C00J H00J 119.7 . . ?
C00L C00J C00T 120.5(4) . . ?
C00T C00J H00J 119.7 . . ?
C00W C00K C011 124.0(4) . . ?
C00W C00K C015 118.5(4) . . ?
C011 C00K C015 117.0(4) . . ?
C00J C00L N003 120.9(4) . . ?
C00J C00L C00O 119.7(4) . . ?
C00O C00L N003 119.3(4) . . ?
C007 C00M H00M 120.2 . . ?
C007 C00M C00S 119.6(4) . . ?
C00S C00M H00M 120.2 . . ?
C00O C00N H00N 120.3 . . ?
C00V C00N H00N 120.3 . . ?
C00V C00N C00O 119.4(4) . . ?
C00L C00O C00N 120.4(4) . . ?
C00L C00O H00O 119.8 . . ?
C00N C00O H00O 119.8 . . ?
C007 C00P C00H 119.6(4) . . ?
C007 C00P H00P 120.2 . . ?
C00H C00P H00P 120.2 . . ?
C00E C00Q C00G 121.5(4) . . ?
C00E C00Q H00Q 119.2 . . ?
C00G C00Q H00Q 119.2 . . ?
C00A C00R C00Y 122.6(4) . . ?
C00A C00R C010 118.5(4) . . ?
C010 C00R C00Y 119.0(4) . . ?
C009 C00S H00S 119.6 . . ?
C00M C00S C009 120.9(4) . . ?
C00M C00S H00S 119.6 . . ?
C00J C00T H00T 120.1 . . ?
C00J C00T C00V 119.9(4) . . ?
C00V C00T H00T 120.1 . . ?
C00B C00U C01H 107.3(4) . . ?
C00B C00U C01J 106.2(4) . . ?
C00B C00U C2 109.0(6) . . ?
C00B C00U C3 111.8(6) . . ?
C01H C00U C01J 108.4(5) . . ?
C01I C00U C00B 113.2(4) . . ?
C01I C00U C01H 111.5(5) . . ?
C01I C00U C01J 110.1(5) . . ?
C1 C00U C00B 118.7(6) . . ?
C1 C00U C2 106.0(8) . . ?
C1 C00U C3 107.4(8) . . ?
C3 C00U C2 102.7(8) . . ?
O002 C00V C00N 115.2(4) . . ?
O002 C00V C00T 124.8(4) . . ?
C00N C00V C00T 120.1(4) . . ?
C00B C00W H00W 118.1 . . ?
C00K C00W C00B 123.8(4) . . ?
C00K C00W H00W 118.1 . . ?
C00Z C00X C01D 116.1(4) . . ?
C010 C00X C00Z 124.2(4) . . ?
C010 C00X C01D 119.3(4) . . ?
C00R C00Y C017 112.8(4) . . ?
C00R C00Y C01B 108.9(4) . . ?
C016 C00Y C00R 109.5(4) . . ?
C016 C00Y C017 108.2(4) . . ?
C016 C00Y C01B 109.7(4) . . ?
C017 C00Y C01B 107.7(4) . . ?
C00X C00Z H00Z 119.6 . . ?
C011 C00Z C00X 120.8(4) . . ?
C011 C00Z H00Z 119.6 . . ?
C00R C010 H010 118.2 . . ?
C00X C010 C00R 123.5(4) . . ?
C00X C010 H010 118.2 . . ?
C00K C011 C00Z 122.9(4) . . ?
C00K C011 H011 118.5 . . ?
C00Z C011 H011 118.5 . . ?
O001 C012 H01A 109.5 . . ?
O001 C012 H01B 109.5 . . ?
O001 C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C018 C013 H013 119.8 . . ?
C01A C013 H013 119.8 . . ?
C01A C013 C018 120.4(6) . . ?
O002 C014 H01D 109.5 . . ?
O002 C014 H01E 109.5 . . ?
O002 C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C00I C015 C01G 104.4(4) . . ?
C00K C015 C00I 115.0(4) . . ?
C00K C015 C01G 104.2(4) . . ?
C01D C015 C00I 113.6(4) . . ?
C01D C015 C00K 112.7(5) . . ?
C01D C015 C01G 105.5(5) . . ?
C00Y C016 H01G 109.5 . . ?
C00Y C016 H01H 109.5 . . ?
C00Y C016 H01I 109.5 . . ?
H01G C016 H01H 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
C00Y C017 H01J 109.5 . . ?
C00Y C017 H01K 109.5 . . ?
C00Y C017 H01L 109.5 . . ?
H01J C017 H01K 109.5 . . ?
H01J C017 H01L 109.5 . . ?
H01K C017 H01L 109.5 . . ?
C013 C018 C01E 118.3(6) . . ?
C013 C018 C01K 125.0(7) . . ?
C01E C018 C01K 116.6(7) . . ?
C01A C019 H019 119.6 . . ?
C01F C019 H019 119.6 . . ?
C01F C019 C01A 120.7(6) . . ?
C013 C01A H01 120.0 . . ?
C019 C01A C013 120.0(6) . . ?
C019 C01A H01 120.0 . . ?
C00Y C01B H01M 109.5 . . ?
C00Y C01B H01N 109.5 . . ?
C00Y C01B H01O 109.5 . . ?
H01M C01B H01N 109.5 . . ?
H01M C01B H01O 109.5 . . ?
H01N C01B H01O 109.5 . . ?
H01P C01C H01Q 109.5 . . ?
H01P C01C H01R 109.5 . . ?
H01Q C01C H01R 109.5 . . ?
C01D C01C H01P 109.5 . . ?
C01D C01C H01Q 109.5 . . ?
C01D C01C H01R 109.5 . . ?
C008 C01D C00X 113.1(4) . . ?
C008 C01D C01C 105.6(4) . . ?
C00X C01D C01C 105.7(4) . . ?
C015 C01D C008 113.3(5) . . ?
C015 C01D C00X 113.0(5) . . ?
C015 C01D C01C 105.3(5) . . ?
C018 C01E H1 120.3 . . ?
C01F C01E C018 119.4(6) . . ?
C01F C01E H1 120.3 . . ?
C019 C01F C01E 121.3(6) . . ?
C019 C01F H2 119.4 . . ?
C01E C01F H2 119.4 . . ?
C015 C01G H01S 109.5 . . ?
C015 C01G H01T 109.5 . . ?
C015 C01G H01U 109.5 . . ?
H01S C01G H01T 109.5 . . ?
H01S C01G H01U 109.5 . . ?
H01T C01G H01U 109.5 . . ?
C00U C01H H01V 109.5 . . ?
C00U C01H H01W 109.5 . . ?
C00U C01H H01X 109.5 . . ?
H01V C01H H01W 109.5 . . ?
H01V C01H H01X 109.5 . . ?
H01W C01H H01X 109.5 . . ?
C00U C01I H01Y 109.5 . . ?
C00U C01I H2A 109.5 . . ?
C00U C01I H2B 109.5 . . ?
H01Y C01I H2A 109.5 . . ?
H01Y C01I H2B 109.5 . . ?
H2A C01I H2B 109.5 . . ?
C00U C01J H01Z 109.5 . . ?
C00U C01J H 109.5 . . ?
C00U C01J H3 109.5 . . ?
H01Z C01J H 109.5 . . ?
H01Z C01J H3 109.5 . . ?
H C01J H3 109.5 . . ?
C018 C01K H4 109.5 . . ?
C018 C01K HA 109.5 . . ?
C018 C01K HB 109.5 . . ?
H4 C01K HA 109.5 . . ?
H4 C01K HB 109.5 . . ?
HA C01K HB 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
O001 C007 C00M C00S 178.3(4) . . . . ?
O001 C007 C00P C00H -178.9(4) . . . . ?
N003 C009 C00H C00P 177.5(4) . . . . ?
N003 C009 C00S C00M -178.2(4) . . . . ?
N003 C00G C00Q C00E 177.4(4) . . . . ?
N003 C00L C00O C00N 176.6(4) . . . . ?
C004 C005 C006 C00C 173.0(4) . . . . ?
C004 C005 C006 C00E 0.8(6) . . . . ?
C004 C00G C00Q C00E -5.4(6) . . . . ?
C005 C004 C00G N003 -178.3(4) . . . . ?
C005 C004 C00G C00Q 4.6(6) . . . . ?
C005 C006 C00C C00D -47.6(6) . . . . ?
C005 C006 C00C C00I 133.7(4) . . . . ?
C005 C006 C00E C00Q -1.6(6) . . . . ?
C006 C00C C00D C008 -179.2(4) . . . . ?
C006 C00C C00I C00F -5.2(7) . . . . ?
C006 C00C C00I C015 167.9(4) . . . . ?
C006 C00E C00Q C00G 4.0(7) . . . . ?
C007 C00M C00S C009 0.3(6) . . . . ?
C008 C00A C00R C00Y 179.7(4) . . . . ?
C008 C00A C00R C010 -0.1(7) . . . . ?
C009 N003 C00G C004 147.3(4) . . . . ?
C009 N003 C00G C00Q -35.7(6) . . . . ?
C009 N003 C00L C00J -53.1(5) . . . . ?
C009 N003 C00L C00O 127.8(4) . . . . ?
C009 C00H C00P C007 1.0(6) . . . . ?
C00A C008 C00D C00C 176.5(4) . . . . ?
C00A C008 C01D C00X -21.1(7) . . . . ?
C00A C008 C01D C015 -151.4(5) . . . . ?
C00A C008 C01D C01C 93.9(5) . . . . ?
C00A C00R C00Y C016 119.2(5) . . . . ?
C00A C00R C00Y C017 -1.4(7) . . . . ?
C00A C00R C00Y C01B -120.8(5) . . . . ?
C00A C00R C010 C00X -0.9(7) . . . . ?
C00B C00F C00I C00C -178.4(4) . . . . ?
C00B C00F C00I C015 8.6(7) . . . . ?
C00C C006 C00E C00Q -173.7(4) . . . . ?
C00C C00I C015 C00K 167.6(4) . . . . ?
C00C C00I C015 C01D 35.6(7) . . . . ?
C00C C00I C015 C01G -78.9(5) . . . . ?
C00D C008 C00A C00R -177.5(4) . . . . ?
C00D C008 C01D C00X 167.6(4) . . . . ?
C00D C008 C01D C015 37.4(7) . . . . ?
C00D C008 C01D C01C -77.3(5) . . . . ?
C00D C00C C00I C00F 176.0(4) . . . . ?
C00D C00C C00I C015 -10.8(6) . . . . ?
C00E C006 C00C C00D 124.1(4) . . . . ?
C00E C006 C00C C00I -54.6(6) . . . . ?
C00F C00B C00U C01H 128.7(5) . . . . ?
C00F C00B C00U C01I 5.3(6) . . . . ?
C00F C00B C00U C01J -115.6(5) . . . . ?
C00F C00B C00U C1 176.3(8) . . . . ?
C00F C00B C00U C2 55.0(7) . . . . ?
C00F C00B C00U C3 -57.8(8) . . . . ?
C00F C00B C00W C00K -1.8(7) . . . . ?
C00F C00I C015 C00K -18.8(7) . . . . ?
C00F C00I C015 C01D -150.8(5) . . . . ?
C00F C00I C015 C01G 94.8(5) . . . . ?
C00G N003 C009 C00H -34.3(6) . . . . ?
C00G N003 C009 C00S 145.4(4) . . . . ?
C00G N003 C00L C00J 112.6(5) . . . . ?
C00G N003 C00L C00O -66.4(5) . . . . ?
C00G C004 C005 C006 -2.4(6) . . . . ?
C00H C009 C00S C00M 1.4(6) . . . . ?
C00I C00C C00D C008 -0.4(7) . . . . ?
C00I C015 C01D C008 -48.0(7) . . . . ?
C00I C015 C01D C00X -178.3(5) . . . . ?
C00I C015 C01D C01C 66.8(6) . . . . ?
C00J C00L C00O C00N -2.5(6) . . . . ?
C00J C00T C00V O002 178.7(4) . . . . ?
C00J C00T C00V C00N -1.0(7) . . . . ?
C00K C015 C01D C008 178.9(4) . . . . ?
C00K C015 C01D C00X 48.6(7) . . . . ?
C00K C015 C01D C01C -66.3(6) . . . . ?
C00L N003 C009 C00H 131.5(4) . . . . ?
C00L N003 C009 C00S -48.8(5) . . . . ?
C00L N003 C00G C004 -18.2(6) . . . . ?
C00L N003 C00G C00Q 158.9(4) . . . . ?
C00L C00J C00T C00V 0.0(6) . . . . ?
C00M C007 C00P C00H 0.8(6) . . . . ?
C00O C00N C00V O002 -179.5(4) . . . . ?
C00O C00N C00V C00T 0.3(7) . . . . ?
C00P C007 C00M C00S -1.4(6) . . . . ?
C00S C009 C00H C00P -2.1(6) . . . . ?
C00T C00J C00L N003 -177.3(4) . . . . ?
C00T C00J C00L C00O 1.8(6) . . . . ?
C00U C00B C00F C00I -178.4(4) . . . . ?
C00U C00B C00W C00K 178.9(4) . . . . ?
C00V C00N C00O C00L 1.5(7) . . . . ?
C00W C00B C00F C00I 2.3(7) . . . . ?
C00W C00B C00U C01H -52.1(6) . . . . ?
C00W C00B C00U C01I -175.5(5) . . . . ?
C00W C00B C00U C01J 63.6(6) . . . . ?
C00W C00B C00U C1 -4.4(10) . . . . ?
C00W C00B C00U C2 -125.8(7) . . . . ?
C00W C00B C00U C3 121.4(7) . . . . ?
C00W C00K C011 C00Z -179.5(5) . . . . ?
C00W C00K C015 C00I 19.3(7) . . . . ?
C00W C00K C015 C01D 151.7(5) . . . . ?
C00W C00K C015 C01G -94.4(5) . . . . ?
C00X C00Z C011 C00K 5.0(8) . . . . ?
C00Y C00R C010 C00X 179.3(4) . . . . ?
C00Z C00X C010 C00R 177.8(5) . . . . ?
C00Z C00X C01D C008 -167.0(5) . . . . ?
C00Z C00X C01D C015 -36.6(8) . . . . ?
C00Z C00X C01D C01C 78.0(6) . . . . ?
C010 C00R C00Y C016 -61.0(6) . . . . ?
C010 C00R C00Y C017 178.5(5) . . . . ?
C010 C00R C00Y C01B 59.0(6) . . . . ?
C010 C00X C00Z C011 -178.4(5) . . . . ?
C010 C00X C01D C008 20.3(8) . . . . ?
C010 C00X C01D C015 150.7(5) . . . . ?
C010 C00X C01D C01C -94.7(5) . . . . ?
C011 C00K C00W C00B 178.4(4) . . . . ?
C011 C00K C015 C00I -168.1(5) . . . . ?
C011 C00K C015 C01D -35.6(7) . . . . ?
C011 C00K C015 C01G 78.2(5) . . . . ?
C012 O001 C007 C00M -168.5(4) . . . . ?
C012 O001 C007 C00P 11.2(6) . . . . ?
C013 C018 C01E C01F 0.7(8) . . . . ?
C014 O002 C00V C00N -178.0(4) . . . . ?
C014 O002 C00V C00T 2.2(7) . . . . ?
C015 C00K C00W C00B -9.5(7) . . . . ?
C015 C00K C011 C00Z 8.3(7) . . . . ?
C018 C013 C01A C019 -0.6(8) . . . . ?
C018 C01E C01F C019 -1.0(9) . . . . ?
C01A C013 C018 C01E 0.1(8) . . . . ?
C01A C013 C018 C01K -176.5(6) . . . . ?
C01A C019 C01F C01E 0.6(9) . . . . ?
C01D C008 C00A C00R 12.0(7) . . . . ?
C01D C008 C00D C00C -12.8(7) . . . . ?
C01D C00X C00Z C011 9.3(7) . . . . ?
C01D C00X C010 C00R -10.1(8) . . . . ?
C01F C019 C01A C013 0.3(8) . . . . ?
C01G C015 C01D C008 65.8(6) . . . . ?
C01G C015 C01D C00X -64.5(6) . . . . ?
C01G C015 C01D C01C -179.4(4) . . . . ?
C01K C018 C01E C01F 177.6(6) . . . . ?

_olex2_exptl_crystal_mounting_method 'standard mounting'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.291
_oxdiff_exptl_absorpt_empirical_full_min 0.725
####################################################################### 
# 
# 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_SM_DP1
_database_code_depnum_ccdc_archive 'CCDC 2507332'
loop_
_audit_author_name
_audit_author_address
'Sariful Molla'
;IISER Kolkata
India
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-04-28 downloaded from the CCDC.
;
_audit_creation_date             2025-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        DP1
_chemical_formula_moiety         'C44 H45 N'
_chemical_formula_sum            'C44 H45 N'
_chemical_formula_weight         587.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N'
_chemical_oxdiff_usercomment     LT
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      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                   10.4823(2)
_cell_length_b                   12.4252(2)
_cell_length_c                   13.6567(3)
_cell_angle_alpha                83.446(2)
_cell_angle_beta                 79.691(2)
_cell_angle_gamma                73.563(2)
_cell_volume                     1674.67(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21588
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.1250
_cell_measurement_theta_min      3.2720
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.119a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_preparation       'In Hexane slow evaporation'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33880
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.385
_diffrn_reflns_theta_min         3.297
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  73.00   0.50    0.44    --   40.58 -91.00  -7.00  188
  2  ω    -80.00 -11.00   0.50    1.76    --  -82.50  91.00 105.00  138
  3  ω    -80.00 -11.00   0.50    1.76    --  -82.50  91.00 105.00  138
  4  ω   -154.00 -78.00   0.50    1.76    --  -82.50 -91.00  -7.00  152
  5  ω    100.00 168.00   0.50    1.76    --   96.67  91.00 105.00  136
  6  ω     26.00 107.00   0.50    1.76    --   96.67 -91.00  -7.00  162
  7  ω    -28.00  31.00   0.50    0.44    --  -40.58  21.00 -30.00  118
  8  ω   -108.00 -27.00   0.50    0.44    --  -40.58 -32.00-180.00  162
  9  ω   -108.00 -24.00   0.50    0.44    --  -40.58 -43.00 -30.00  168
 10  ω    -72.00  31.00   0.50    0.44    --  -40.58  91.00 105.00  206
 11  ω   -108.00 -27.00   0.50    0.44    --  -40.58 -32.00  30.00  162
 12  ω   -108.00 -27.00   0.50    0.44    --  -40.58 -32.00  30.00  162
 13  ω   -109.00 -63.00   0.50    0.44    --  -40.58-139.00   0.00   92
 14  ω    -72.00  31.00   0.50    0.44    --  -40.58  91.00 105.00  206
 15  ω   -109.00 -63.00   0.50    0.44    --  -40.58-139.00 -90.00   92
 16  ω    -24.00  35.00   0.50    0.44    --  -40.58  11.00-180.00  118
 17  ω    -72.00  31.00   0.50    0.44    --  -40.58  91.00 105.00  206
 18  ω    -35.00  24.00   0.50    0.44    --   40.58 -11.00-120.00  118
 19  ω    -35.00  24.00   0.50    0.44    --   40.58 -11.00  30.00  118
 20  ω    -35.00  24.00   0.50    0.44    --   40.58 -11.00-150.00  118
 21  ω     41.00 100.00   0.50    0.44    --   40.58-139.00 -30.00  118
 22  ω     41.00 100.00   0.50    0.44    --   40.58-139.00 -60.00  118
 23  ω     18.00  78.00   0.50    0.44    --   40.58-104.00-150.00  120
 24  ω    -57.00 -16.00   0.50    1.76    --  -82.50  50.00  30.00   82
 25  ω   -150.00 -58.00   0.50    1.76    --  -82.50 -68.00  60.00  184
 26  ω   -150.00 -58.00   0.50    1.76    --  -82.50 -68.00  60.00  184
 27  ω    -47.00 -15.00   0.50    1.76    --  -82.50  42.00   0.00   64
 28  ω    -47.00 -15.00   0.50    1.76    --  -82.50  42.00 -60.00   64
 29  ω    -57.00 -16.00   0.50    1.76    --  -82.50  50.00-120.00   82
 30  ω    -47.00 -15.00   0.50    1.76    --  -82.50  42.00 -30.00   64
 31  ω     23.00 106.00   0.50    1.76    --   96.67 -96.00  90.00  166
 32  ω     44.00 127.00   0.50    1.76    --   96.67-145.00 -30.00  166
 33  ω     33.00 109.00   0.50    1.76    --   96.67-117.00  90.00  152
 34  ω     73.00 165.00   0.50    1.76    --   96.67  68.00 -90.00  184
 35  ω     23.00 106.00   0.50    1.76    --   96.67 -96.00-180.00  166
 36  ω     70.00 165.00   0.50    1.76    --   96.67  77.00-120.00  190
 37  ω    105.00 170.00   0.50    1.76    --   96.67  96.00  90.00  130
 38  ω    105.00 170.00   0.50    1.76    --   96.67  96.00-180.00  130
 39  ω     30.00  57.00   0.50    1.76    --   96.67 -50.00   0.00   54
 40  ω     99.00 161.00   0.50    1.76    --   96.67 117.00  60.00  124
 41  ω     29.00  83.00   0.50    1.76    --   96.67 -68.00 150.00  108
 42  ω     29.00  83.00   0.50    1.76    --   96.67 -68.00   0.00  108
 43  ω    105.00 170.00   0.50    1.76    --   96.67  96.00 120.00  130
 44  ω     33.00 109.00   0.50    1.76    --   96.67-117.00 -30.00  152
 45  ω     83.00 164.00   0.50    1.76    --   96.67  33.00-150.00  162
 46  ω     73.00 165.00   0.50    1.76    --   96.67  68.00-150.00  184
 47  ω     70.00 165.00   0.50    1.76    --   96.67  77.00 150.00  190
 48  ω     80.00 163.00   0.50    1.76    --   96.67  42.00 150.00  166
 49  ω     99.00 161.00   0.50    1.76    --   96.67 117.00 150.00  124
 50  ω     80.00 163.00   0.50    1.76    --   96.67  42.00 150.00  166
 51  ω     30.00  57.00   0.50    1.76    --   96.67 -50.00 -30.00   54
 52  ω     70.00 165.00   0.50    1.76    --   96.67  77.00 150.00  190
 53  ω     23.00 106.00   0.50    1.76    --   96.67 -96.00 -30.00  166
 54  ω     29.00  83.00   0.50    1.76    --   96.67 -68.00-150.00  108
 55  ω     33.00 109.00   0.50    1.76    --   96.67-117.00-180.00  152
 56  ω     29.00  83.00   0.50    1.76    --   96.67 -68.00  90.00  108
 57  ω     78.00 163.00   0.50    1.76    --   96.67  50.00-120.00  170
 58  ω     29.00  68.00   0.50    1.76    --   96.67 -59.00  60.00   78
 59  ω     29.00  83.00   0.50    1.76    --   96.67 -68.00-180.00  108
 60  ω     29.00  83.00   0.50    1.76    --   96.67 -68.00-120.00  108
 61  ω     23.00 106.00   0.50    1.76    --   96.67 -96.00  90.00  166
 62  ω   -109.00 -17.00   0.50    0.44    --  -40.58 -66.00 150.00  184
 63  ω   -109.00 -14.00   0.50    0.44    --  -40.58 -77.00 120.00  190
 64  ω   -109.00 -14.00   0.50    0.44    --  -40.58 -77.00 -60.00  190
 65  ω   -109.00 -14.00   0.50    0.44    --  -40.58 -77.00   0.00  190
 66  ω   -109.00 -17.00   0.50    0.44    --  -40.58 -66.00  30.00  184
 67  ω   -109.00 -63.00   0.50    0.44    --  -40.58-139.00-120.00   92
 68  ω   -109.00 -14.00   0.50    0.44    --  -40.58 -77.00-150.00  190
 69  ω   -109.00 -14.00   0.50    0.44    --  -40.58 -77.00-120.00  190
 70  ω   -109.00 -14.00   0.50    0.44    --  -40.58 -77.00  90.00  190
 71  ω   -109.00 -63.00   0.50    0.44    --  -40.58-139.00  60.00   92
 72  ω     14.00 109.00   0.50    0.44    --   40.58  77.00 -90.00  190
 73  ω     14.00 109.00   0.50    0.44    --   40.58  77.00  60.00  190
 74  ω     14.00 109.00   0.50    0.44    --   40.58  77.00-150.00  190
 75  ω     14.00 109.00   0.50    0.44    --   40.58  77.00   0.00  190
 76  ω     14.00 109.00   0.50    0.44    --   40.58  77.00 120.00  190
 77  ω     17.00 109.00   0.50    0.44    --   40.58  66.00 -30.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0410586000
_diffrn_orient_matrix_UB_12      0.1072432000
_diffrn_orient_matrix_UB_13      -0.0686019000
_diffrn_orient_matrix_UB_21      -0.0160569000
_diffrn_orient_matrix_UB_22      -0.0712666000
_diffrn_orient_matrix_UB_23      -0.0798872000
_diffrn_orient_matrix_UB_31      -0.1486782000
_diffrn_orient_matrix_UB_32      0.0143775000
_diffrn_orient_matrix_UB_33      0.0460199000
_diffrn_oxdiff_ac3_digest_hkl    4159ecf1f90356d109e649452ca16e9b2e0568
_diffrn_oxdiff_digest_hkl        
;
431c294b773345f7041ec7ce5616b6cff022aa
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5463
_reflns_number_total             6110
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.100
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0827
_refine_ls_restrained_S_all      1.056
_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)+(0.0611P)²+3.3545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.1932
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C008(H008), C009(H009), C00A(H00A), C00C(H00C), C00E(H00E),
 C00G(H00G), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00S(H00S), C00U(H00U), C00V(H00V),
 C00X(H00X), C00Y(H00Y), C011(H011)
2.b Idealised Me refined as rotating group:
 C00W(H00B,H00D,H00F), C00Z(H00H,H00J,H00R), C010(H01A,H01B,H01C), C013(H01D,
 H01E,H01F), C015(H01G,H01H,H01I), C016(H01J,H01K,H01L), C017(H01M,H01N,H01O),
 C019(H01P,H01Q,H01R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.6032(2) 0.93476(18) 0.25190(16) 0.0291(5) Uani 1 1 d . . . . .
C002 C 0.7995(3) 0.3168(2) 0.48706(19) 0.0259(5) Uani 1 1 d . . . . .
C003 C 0.7360(3) 0.6090(2) 0.57642(18) 0.0253(5) Uani 1 1 d . . . . .
C004 C 0.6407(3) 0.8524(2) 0.33041(18) 0.0267(6) Uani 1 1 d . . . . .
C005 C 0.6926(3) 0.9952(2) 0.19833(18) 0.0260(5) Uani 1 1 d . . . . .
C006 C 0.5794(3) 0.7648(2) 0.35199(19) 0.0274(6) Uani 1 1 d . . . . .
H006 H 0.515088 0.759569 0.313027 0.033 Uiso 1 1 calc R U . . .
C007 C 0.7624(3) 0.4900(2) 0.57260(18) 0.0238(5) Uani 1 1 d . . . . .
C008 C 0.7756(3) 0.4356(2) 0.48814(18) 0.0246(5) Uani 1 1 d . . . . .
H008 H 0.768472 0.479446 0.426671 0.030 Uiso 1 1 calc R U . . .
C009 C 0.7333(3) 0.6541(2) 0.66559(19) 0.0274(6) Uani 1 1 d . . . . .
H009 H 0.714765 0.733414 0.666033 0.033 Uiso 1 1 calc R U . . .
C00A C 0.6114(3) 0.6850(2) 0.42994(19) 0.0270(6) Uani 1 1 d . . . . .
H00A H 0.567505 0.626565 0.444090 0.032 Uiso 1 1 calc R U . . .
C00B C 0.7070(3) 0.6889(2) 0.48819(18) 0.0267(6) Uani 1 1 d . . . . .
C00C C 0.7361(3) 0.8575(2) 0.3877(2) 0.0304(6) Uani 1 1 d . . . . .
H00C H 0.778992 0.916688 0.374121 0.036 Uiso 1 1 calc R U . . .
C00D C 0.4639(3) 0.9742(2) 0.2415(2) 0.0287(6) Uani 1 1 d . . . . .
C00E C 0.8298(3) 0.9429(2) 0.17465(19) 0.0282(6) Uani 1 1 d . . . . .
H00E H 0.863928 0.865581 0.193940 0.034 Uiso 1 1 calc R U . . .
C00F C 0.8103(3) 0.2966(2) 0.66559(19) 0.0279(6) Uani 1 1 d . . . . .
C00G C 0.8165(3) 0.2510(2) 0.5753(2) 0.0293(6) Uani 1 1 d . . . . .
H00G H 0.832947 0.171853 0.574458 0.035 Uiso 1 1 calc R U . . .
C00H C 0.7562(3) 0.5890(2) 0.7553(2) 0.0317(6) Uani 1 1 d . . . . .
C00I C 0.6445(3) 1.1087(2) 0.16747(19) 0.0287(6) Uani 1 1 d . . . . .
H00I H 0.551422 1.145631 0.182937 0.034 Uiso 1 1 calc R U . . .
C00J C 0.8042(3) 0.2677(2) 0.38849(19) 0.0276(6) Uani 1 1 d . . . . .
C00K C 0.7460(3) 0.6337(2) 0.8447(2) 0.0305(6) Uani 1 1 d . . . . .
H00K H 0.727710 0.712913 0.845855 0.037 Uiso 1 1 calc R U . . .
C00L C 0.7321(3) 1.1673(2) 0.11447(19) 0.0311(6) Uani 1 1 d . . . . .
H00L H 0.698225 1.243983 0.092801 0.037 Uiso 1 1 calc R U . . .
C00M C 0.7686(3) 0.7764(2) 0.46467(19) 0.0304(6) Uani 1 1 d . . . . .
H00M H 0.834653 0.780622 0.502396 0.036 Uiso 1 1 calc R U . . .
C00N C 0.8687(3) 1.1155(2) 0.09268(19) 0.0318(6) Uani 1 1 d . . . . .
H00N H 0.928612 1.156405 0.057300 0.038 Uiso 1 1 calc R U . . .
C00O C 0.9164(3) 1.0030(2) 0.12333(19) 0.0308(6) Uani 1 1 d . . . . .
H00O H 1.009855 0.966814 0.108832 0.037 Uiso 1 1 calc R U . . .
C00P C 0.8307(3) 0.2330(2) 0.7542(2) 0.0337(6) Uani 1 1 d . . . . .
H00P H 0.850668 0.153459 0.754532 0.040 Uiso 1 1 calc R U . . .
C00Q C 0.3668(3) 1.0054(2) 0.3243(2) 0.0320(6) Uani 1 1 d . . . . .
H00Q H 0.392112 0.998893 0.388577 0.038 Uiso 1 1 calc R U . . .
C00R C 0.8015(3) 0.3962(2) 0.8470(2) 0.0313(6) Uani 1 1 d . . . . .
C00S C 0.8227(3) 0.2819(2) 0.8436(2) 0.0329(6) Uani 1 1 d . . . . .
H00S H 0.832268 0.235034 0.903297 0.039 Uiso 1 1 calc R U . . .
C00T C 0.7616(3) 0.5666(2) 0.9357(2) 0.0325(6) Uani 1 1 d . . . . .
C00U C 0.4262(3) 0.9831(2) 0.1478(2) 0.0332(6) Uani 1 1 d . . . . .
H00U H 0.492539 0.960905 0.091375 0.040 Uiso 1 1 calc R U . . .
C00V C 0.7879(3) 0.4506(2) 0.9343(2) 0.0319(6) Uani 1 1 d . . . . .
H00V H 0.797158 0.406072 0.995251 0.038 Uiso 1 1 calc R U . . .
C00W C 0.9164(3) 0.2969(2) 0.3106(2) 0.0330(6) Uani 1 1 d . . . . .
H00B H 0.898209 0.378794 0.299456 0.050 Uiso 1 1 calc R U . . .
H00D H 0.919619 0.264321 0.247879 0.050 Uiso 1 1 calc R U . . .
H00F H 1.002929 0.266216 0.334793 0.050 Uiso 1 1 calc R U . . .
C00X C 0.1946(3) 1.0568(2) 0.2189(3) 0.0400(7) Uani 1 1 d . . . . .
H00X H 0.102584 1.085986 0.211235 0.048 Uiso 1 1 calc R U . . .
C00Y C 0.2915(3) 1.0246(2) 0.1367(2) 0.0382(7) Uani 1 1 d . . . . .
H00Y H 0.265822 1.030917 0.072561 0.046 Uiso 1 1 calc R U . . .
C00Z C 0.6695(3) 0.3203(3) 0.3503(2) 0.0391(7) Uani 1 1 d . . . . .
H00H H 0.596918 0.299635 0.397680 0.059 Uiso 1 1 calc R U . . .
H00J H 0.673380 0.292489 0.285176 0.059 Uiso 1 1 calc R U . . .
H00R H 0.652196 0.402347 0.343528 0.059 Uiso 1 1 calc R U . . .
C010 C 0.8281(3) 0.1398(2) 0.3987(2) 0.0363(7) Uani 1 1 d . . . . .
H01A H 0.913287 0.104765 0.423843 0.054 Uiso 1 1 calc R U . . .
H01B H 0.832245 0.112527 0.333333 0.054 Uiso 1 1 calc R U . . .
H01C H 0.754150 0.120374 0.445364 0.054 Uiso 1 1 calc R U . . .
C011 C 0.2324(3) 1.0463(2) 0.3124(2) 0.0378(7) Uani 1 1 d . . . . .
H011 H 0.165692 1.067178 0.368942 0.045 Uiso 1 1 calc R U . . .
C012 C 0.7450(4) 0.6253(2) 1.0311(2) 0.0421(8) Uani 1 1 d . . . . .
C013 C 0.7601(4) 0.5422(3) 1.1234(2) 0.0545(10) Uani 1 1 d . . . . .
H01D H 0.692588 0.499906 1.131102 0.082 Uiso 1 1 calc R U . . .
H01E H 0.747054 0.583780 1.182862 0.082 Uiso 1 1 calc R U . . .
H01F H 0.850409 0.489974 1.115114 0.082 Uiso 1 1 calc R U . . .
C014 C 0.7679(5) 0.4216(3) 0.6708(2) 0.0607(12) Uani 1 1 d . . . . .
C015 C 0.8516(5) 0.6901(3) 1.0204(3) 0.0582(10) Uani 1 1 d . . . . .
H01G H 0.941437 0.637087 1.012583 0.087 Uiso 1 1 calc R U . . .
H01H H 0.838347 0.731221 1.080135 0.087 Uiso 1 1 calc R U . . .
H01I H 0.843350 0.743318 0.961676 0.087 Uiso 1 1 calc R U . . .
C016 C 0.6035(4) 0.7073(3) 1.0480(2) 0.0623(11) Uani 1 1 d . . . . .
H01J H 0.593732 0.764754 0.992398 0.093 Uiso 1 1 calc R U . . .
H01K H 0.590856 0.743416 1.110476 0.093 Uiso 1 1 calc R U . . .
H01L H 0.535731 0.665772 1.051920 0.093 Uiso 1 1 calc R U . . .
C017 C 0.9744(4) 0.4346(3) 0.6954(5) 0.0927(19) Uani 1 1 d . . . . .
H01M H 0.981998 0.462154 0.624970 0.139 Uiso 1 1 calc R U . . .
H01N H 1.015564 0.353305 0.700577 0.139 Uiso 1 1 calc R U . . .
H01O H 1.020764 0.472437 0.731015 0.139 Uiso 1 1 calc R U . . .
C018 C 0.8046(7) 0.4632(3) 0.7480(3) 0.092(2) Uani 1 1 d . . . . .
C019 C 0.5955(4) 0.4482(4) 0.7242(5) 0.099(2) Uani 1 1 d . . . . .
H01P H 0.562994 0.524973 0.746161 0.149 Uiso 1 1 calc R U . . .
H01Q H 0.585451 0.394568 0.781611 0.149 Uiso 1 1 calc R U . . .
H01R H 0.542991 0.439768 0.674406 0.149 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
N001 C004 1.423(3) . ?
N001 C005 1.416(3) . ?
N001 C00D 1.430(3) . ?
C002 C008 1.427(4) . ?
C002 C00G 1.387(4) . ?
C002 C00J 1.527(4) . ?
C003 C007 1.430(3) . ?
C003 C009 1.390(4) . ?
C003 C00B 1.489(3) . ?
C004 C006 1.393(4) . ?
C004 C00C 1.394(4) . ?
C005 C00E 1.396(4) . ?
C005 C00I 1.400(4) . ?
C006 H006 0.9500 . ?
C006 C00A 1.388(3) . ?
C007 C008 1.369(4) . ?
C007 C014 1.505(4) . ?
C008 H008 0.9500 . ?
C009 H009 0.9500 . ?
C009 C00H 1.408(4) . ?
C00A H00A 0.9500 . ?
C00A C00B 1.400(4) . ?
C00B C00M 1.395(4) . ?
C00C H00C 0.9500 . ?
C00C C00M 1.389(4) . ?
C00D C00Q 1.389(4) . ?
C00D C00U 1.389(4) . ?
C00E H00E 0.9500 . ?
C00E C00O 1.381(4) . ?
C00F C00G 1.398(4) . ?
C00F C00P 1.383(4) . ?
C00F C014 1.496(4) . ?
C00G H00G 0.9500 . ?
C00H C00K 1.373(4) . ?
C00H C018 1.510(4) . ?
C00I H00I 0.9500 . ?
C00I C00L 1.385(4) . ?
C00J C00W 1.533(4) . ?
C00J C00Z 1.536(4) . ?
C00J C010 1.531(4) . ?
C00K H00K 0.9500 . ?
C00K C00T 1.423(4) . ?
C00L H00L 0.9500 . ?
C00L C00N 1.386(4) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00O 1.388(4) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00S 1.405(4) . ?
C00Q H00Q 0.9500 . ?
C00Q C011 1.388(4) . ?
C00R C00S 1.379(4) . ?
C00R C00V 1.402(4) . ?
C00R C018 1.504(4) . ?
C00S H00S 0.9500 . ?
C00T C00V 1.391(4) . ?
C00T C012 1.525(4) . ?
C00U H00U 0.9500 . ?
C00U C00Y 1.389(4) . ?
C00V H00V 0.9500 . ?
C00W H00B 0.9800 . ?
C00W H00D 0.9800 . ?
C00W H00F 0.9800 . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.384(5) . ?
C00X C011 1.385(5) . ?
C00Y H00Y 0.9500 . ?
C00Z H00H 0.9800 . ?
C00Z H00J 0.9800 . ?
C00Z H00R 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H011 0.9500 . ?
C012 C013 1.537(4) . ?
C012 C015 1.529(5) . ?
C012 C016 1.539(5) . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
C014 C018 1.381(5) . ?
C014 C019 1.776(6) . ?
C015 H01G 0.9800 . ?
C015 H01H 0.9800 . ?
C015 H01I 0.9800 . ?
C016 H01J 0.9800 . ?
C016 H01K 0.9800 . ?
C016 H01L 0.9800 . ?
C017 H01M 0.9800 . ?
C017 H01N 0.9800 . ?
C017 H01O 0.9800 . ?
C017 C018 1.747(7) . ?
C019 H01P 0.9800 . ?
C019 H01Q 0.9800 . ?
C019 H01R 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
C004 N001 C00D 118.3(2) . . ?
C005 N001 C004 121.9(2) . . ?
C005 N001 C00D 118.4(2) . . ?
C008 C002 C00J 118.4(2) . . ?
C00G C002 C008 118.8(2) . . ?
C00G C002 C00J 122.9(2) . . ?
C007 C003 C00B 122.5(2) . . ?
C009 C003 C007 119.9(2) . . ?
C009 C003 C00B 117.6(2) . . ?
C006 C004 N001 119.4(2) . . ?
C006 C004 C00C 118.7(2) . . ?
C00C C004 N001 121.9(2) . . ?
C00E C005 N001 120.9(2) . . ?
C00E C005 C00I 118.7(2) . . ?
C00I C005 N001 120.4(2) . . ?
C004 C006 H006 119.7 . . ?
C00A C006 C004 120.5(2) . . ?
C00A C006 H006 119.7 . . ?
C003 C007 C014 116.4(2) . . ?
C008 C007 C003 125.2(2) . . ?
C008 C007 C014 118.3(2) . . ?
C002 C008 H008 118.1 . . ?
C007 C008 C002 123.8(2) . . ?
C007 C008 H008 118.1 . . ?
C003 C009 H009 118.1 . . ?
C003 C009 C00H 123.8(2) . . ?
C00H C009 H009 118.1 . . ?
C006 C00A H00A 119.3 . . ?
C006 C00A C00B 121.5(2) . . ?
C00B C00A H00A 119.3 . . ?
C00A C00B C003 122.3(2) . . ?
C00M C00B C003 120.4(2) . . ?
C00M C00B C00A 117.1(2) . . ?
C004 C00C H00C 119.9 . . ?
C00M C00C C004 120.1(2) . . ?
C00M C00C H00C 119.9 . . ?
C00Q C00D N001 120.3(2) . . ?
C00U C00D N001 119.7(2) . . ?
C00U C00D C00Q 120.0(3) . . ?
C005 C00E H00E 119.8 . . ?
C00O C00E C005 120.4(2) . . ?
C00O C00E H00E 119.8 . . ?
C00G C00F C014 119.2(2) . . ?
C00P C00F C00G 123.9(2) . . ?
C00P C00F C014 116.7(2) . . ?
C002 C00G C00F 122.5(2) . . ?
C002 C00G H00G 118.7 . . ?
C00F C00G H00G 118.7 . . ?
C009 C00H C018 116.2(2) . . ?
C00K C00H C009 123.9(2) . . ?
C00K C00H C018 119.7(2) . . ?
C005 C00I H00I 119.9 . . ?
C00L C00I C005 120.3(3) . . ?
C00L C00I H00I 119.9 . . ?
C002 C00J C00W 109.9(2) . . ?
C002 C00J C00Z 108.9(2) . . ?
C002 C00J C010 112.7(2) . . ?
C00W C00J C00Z 108.3(2) . . ?
C010 C00J C00W 108.7(2) . . ?
C010 C00J C00Z 108.3(2) . . ?
C00H C00K H00K 118.5 . . ?
C00H C00K C00T 123.0(2) . . ?
C00T C00K H00K 118.5 . . ?
C00I C00L H00L 119.6 . . ?
C00I C00L C00N 120.8(3) . . ?
C00N C00L H00L 119.6 . . ?
C00B C00M H00M 119.0 . . ?
C00C C00M C00B 122.0(3) . . ?
C00C C00M H00M 119.0 . . ?
C00L C00N H00N 120.5 . . ?
C00L C00N C00O 119.0(3) . . ?
C00O C00N H00N 120.5 . . ?
C00E C00O C00N 120.9(3) . . ?
C00E C00O H00O 119.6 . . ?
C00N C00O H00O 119.6 . . ?
C00F C00P H00P 118.9 . . ?
C00F C00P C00S 122.3(2) . . ?
C00S C00P H00P 118.9 . . ?
C00D C00Q H00Q 120.3 . . ?
C011 C00Q C00D 119.5(3) . . ?
C011 C00Q H00Q 120.3 . . ?
C00S C00R C00V 124.5(2) . . ?
C00S C00R C018 116.1(3) . . ?
C00V C00R C018 119.2(2) . . ?
C00P C00S H00S 119.1 . . ?
C00R C00S C00P 121.8(2) . . ?
C00R C00S H00S 119.1 . . ?
C00K C00T C012 118.6(2) . . ?
C00V C00T C00K 118.6(2) . . ?
C00V C00T C012 122.8(2) . . ?
C00D C00U H00U 120.0 . . ?
C00D C00U C00Y 120.0(3) . . ?
C00Y C00U H00U 120.0 . . ?
C00R C00V H00V 118.5 . . ?
C00T C00V C00R 123.1(2) . . ?
C00T C00V H00V 118.5 . . ?
C00J C00W H00B 109.5 . . ?
C00J C00W H00D 109.5 . . ?
C00J C00W H00F 109.5 . . ?
H00B C00W H00D 109.5 . . ?
H00B C00W H00F 109.5 . . ?
H00D C00W H00F 109.5 . . ?
C00Y C00X H00X 120.1 . . ?
C00Y C00X C011 119.7(3) . . ?
C011 C00X H00X 120.1 . . ?
C00U C00Y H00Y 120.0 . . ?
C00X C00Y C00U 120.1(3) . . ?
C00X C00Y H00Y 120.0 . . ?
C00J C00Z H00H 109.5 . . ?
C00J C00Z H00J 109.5 . . ?
C00J C00Z H00R 109.5 . . ?
H00H C00Z H00J 109.5 . . ?
H00H C00Z H00R 109.5 . . ?
H00J C00Z H00R 109.5 . . ?
C00J C010 H01A 109.5 . . ?
C00J C010 H01B 109.5 . . ?
C00J C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00Q C011 H011 119.7 . . ?
C00X C011 C00Q 120.7(3) . . ?
C00X C011 H011 119.7 . . ?
C00T C012 C013 112.4(2) . . ?
C00T C012 C015 109.2(3) . . ?
C00T C012 C016 108.9(3) . . ?
C013 C012 C016 107.9(3) . . ?
C015 C012 C013 108.6(3) . . ?
C015 C012 C016 109.9(3) . . ?
C012 C013 H01D 109.5 . . ?
C012 C013 H01E 109.5 . . ?
C012 C013 H01F 109.5 . . ?
H01D C013 H01E 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
C007 C014 C019 102.7(3) . . ?
C00F C014 C007 116.2(2) . . ?
C00F C014 C019 102.7(3) . . ?
C018 C014 C007 118.5(3) . . ?
C018 C014 C00F 116.5(3) . . ?
C018 C014 C019 94.5(4) . . ?
C012 C015 H01G 109.5 . . ?
C012 C015 H01H 109.5 . . ?
C012 C015 H01I 109.5 . . ?
H01G C015 H01H 109.5 . . ?
H01G C015 H01I 109.5 . . ?
H01H C015 H01I 109.5 . . ?
C012 C016 H01J 109.5 . . ?
C012 C016 H01K 109.5 . . ?
C012 C016 H01L 109.5 . . ?
H01J C016 H01K 109.5 . . ?
H01J C016 H01L 109.5 . . ?
H01K C016 H01L 109.5 . . ?
H01M C017 H01N 109.5 . . ?
H01M C017 H01O 109.5 . . ?
H01N C017 H01O 109.5 . . ?
C018 C017 H01M 109.5 . . ?
C018 C017 H01N 109.5 . . ?
C018 C017 H01O 109.5 . . ?
C00H C018 C017 106.0(3) . . ?
C00R C018 C00H 114.4(3) . . ?
C00R C018 C017 105.5(4) . . ?
C014 C018 C00H 116.2(3) . . ?
C014 C018 C00R 117.3(3) . . ?
C014 C018 C017 93.9(4) . . ?
C014 C019 H01P 109.5 . . ?
C014 C019 H01Q 109.5 . . ?
C014 C019 H01R 109.5 . . ?
H01P C019 H01Q 109.5 . . ?
H01P C019 H01R 109.5 . . ?
H01Q C019 H01R 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
N001 C004 C006 C00A -178.2(2) . . . . ?
N001 C004 C00C C00M 179.0(3) . . . . ?
N001 C005 C00E C00O -179.3(2) . . . . ?
N001 C005 C00I C00L -179.5(2) . . . . ?
N001 C00D C00Q C011 178.3(2) . . . . ?
N001 C00D C00U C00Y -178.0(2) . . . . ?
C003 C007 C008 C002 -178.8(2) . . . . ?
C003 C007 C014 C00F -173.5(3) . . . . ?
C003 C007 C014 C018 -27.0(6) . . . . ?
C003 C007 C014 C019 75.2(4) . . . . ?
C003 C009 C00H C00K -176.1(3) . . . . ?
C003 C009 C00H C018 8.4(5) . . . . ?
C003 C00B C00M C00C -174.9(3) . . . . ?
C004 N001 C005 C00E 37.6(4) . . . . ?
C004 N001 C005 C00I -142.9(3) . . . . ?
C004 N001 C00D C00Q 47.0(3) . . . . ?
C004 N001 C00D C00U -134.2(3) . . . . ?
C004 C006 C00A C00B -0.9(4) . . . . ?
C004 C00C C00M C00B -0.8(4) . . . . ?
C005 N001 C004 C006 -153.0(2) . . . . ?
C005 N001 C004 C00C 28.0(4) . . . . ?
C005 N001 C00D C00Q -119.9(3) . . . . ?
C005 N001 C00D C00U 58.9(3) . . . . ?
C005 C00E C00O C00N -1.2(4) . . . . ?
C005 C00I C00L C00N -1.1(4) . . . . ?
C006 C004 C00C C00M 0.0(4) . . . . ?
C006 C00A C00B C003 175.7(2) . . . . ?
C006 C00A C00B C00M 0.1(4) . . . . ?
C007 C003 C009 C00H 0.5(4) . . . . ?
C007 C003 C00B C00A 49.4(4) . . . . ?
C007 C003 C00B C00M -135.2(3) . . . . ?
C007 C014 C018 C00H 36.2(7) . . . . ?
C007 C014 C018 C00R 176.6(4) . . . . ?
C007 C014 C018 C017 -73.8(4) . . . . ?
C008 C002 C00G C00F 0.4(4) . . . . ?
C008 C002 C00J C00W 59.6(3) . . . . ?
C008 C002 C00J C00Z -58.8(3) . . . . ?
C008 C002 C00J C010 -179.0(2) . . . . ?
C008 C007 C014 C00F 9.8(5) . . . . ?
C008 C007 C014 C018 156.3(4) . . . . ?
C008 C007 C014 C019 -101.4(3) . . . . ?
C009 C003 C007 C008 -175.9(3) . . . . ?
C009 C003 C007 C014 7.8(4) . . . . ?
C009 C003 C00B C00A -128.9(3) . . . . ?
C009 C003 C00B C00M 46.5(4) . . . . ?
C009 C00H C00K C00T 176.0(3) . . . . ?
C009 C00H C018 C00R -168.4(3) . . . . ?
C009 C00H C018 C014 -26.9(6) . . . . ?
C009 C00H C018 C017 75.8(4) . . . . ?
C00A C00B C00M C00C 0.7(4) . . . . ?
C00B C003 C007 C008 5.9(4) . . . . ?
C00B C003 C007 C014 -170.5(3) . . . . ?
C00B C003 C009 C00H 178.8(3) . . . . ?
C00C C004 C006 C00A 0.8(4) . . . . ?
C00D N001 C004 C006 40.6(3) . . . . ?
C00D N001 C004 C00C -138.4(3) . . . . ?
C00D N001 C005 C00E -156.0(2) . . . . ?
C00D N001 C005 C00I 23.5(4) . . . . ?
C00D C00Q C011 C00X -0.4(4) . . . . ?
C00D C00U C00Y C00X -0.2(4) . . . . ?
C00E C005 C00I C00L 0.0(4) . . . . ?
C00F C00P C00S C00R -3.7(5) . . . . ?
C00F C014 C018 C00H -177.5(4) . . . . ?
C00F C014 C018 C00R -37.1(7) . . . . ?
C00F C014 C018 C017 72.6(4) . . . . ?
C00G C002 C008 C007 -3.0(4) . . . . ?
C00G C002 C00J C00W -120.9(3) . . . . ?
C00G C002 C00J C00Z 120.7(3) . . . . ?
C00G C002 C00J C010 0.5(4) . . . . ?
C00G C00F C00P C00S -179.6(3) . . . . ?
C00G C00F C014 C007 -12.3(5) . . . . ?
C00G C00F C014 C018 -159.5(4) . . . . ?
C00G C00F C014 C019 98.9(3) . . . . ?
C00H C00K C00T C00V -0.2(5) . . . . ?
C00H C00K C00T C012 -178.6(3) . . . . ?
C00I C005 C00E C00O 1.2(4) . . . . ?
C00I C00L C00N C00O 1.1(4) . . . . ?
C00J C002 C008 C007 176.6(2) . . . . ?
C00J C002 C00G C00F -179.1(2) . . . . ?
C00K C00H C018 C00R 15.9(6) . . . . ?
C00K C00H C018 C014 157.5(4) . . . . ?
C00K C00H C018 C017 -99.8(4) . . . . ?
C00K C00T C00V C00R 0.8(5) . . . . ?
C00K C00T C012 C013 178.1(3) . . . . ?
C00K C00T C012 C015 -61.4(4) . . . . ?
C00K C00T C012 C016 58.6(4) . . . . ?
C00L C00N C00O C00E 0.1(4) . . . . ?
C00P C00F C00G C002 -178.1(3) . . . . ?
C00P C00F C014 C007 172.8(3) . . . . ?
C00P C00F C014 C018 25.7(6) . . . . ?
C00P C00F C014 C019 -76.0(4) . . . . ?
C00Q C00D C00U C00Y 0.8(4) . . . . ?
C00S C00R C00V C00T -177.6(3) . . . . ?
C00S C00R C018 C00H 169.4(4) . . . . ?
C00S C00R C018 C014 28.3(7) . . . . ?
C00S C00R C018 C017 -74.6(4) . . . . ?
C00U C00D C00Q C011 -0.5(4) . . . . ?
C00V C00R C00S C00P 177.7(3) . . . . ?
C00V C00R C018 C00H -15.3(6) . . . . ?
C00V C00R C018 C014 -156.4(4) . . . . ?
C00V C00R C018 C017 100.7(4) . . . . ?
C00V C00T C012 C013 -0.2(5) . . . . ?
C00V C00T C012 C015 120.3(3) . . . . ?
C00V C00T C012 C016 -119.7(3) . . . . ?
C00Y C00X C011 C00Q 1.0(4) . . . . ?
C011 C00X C00Y C00U -0.7(4) . . . . ?
C012 C00T C00V C00R 179.1(3) . . . . ?
C014 C007 C008 C002 -2.5(4) . . . . ?
C014 C00F C00G C002 7.4(5) . . . . ?
C014 C00F C00P C00S -4.9(5) . . . . ?
C018 C00H C00K C00T -8.7(5) . . . . ?
C018 C00R C00S C00P -7.3(5) . . . . ?
C018 C00R C00V C00T 7.6(5) . . . . ?
C019 C014 C018 C00H -70.9(5) . . . . ?
C019 C014 C018 C00R 69.5(5) . . . . ?
C019 C014 C018 C017 179.2(2) . . . . ?

_olex2_exptl_crystal_mounting_method Cu
_olex2_submission_original_sample_id SM-SM-DP1
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.239
_oxdiff_exptl_absorpt_empirical_full_min 0.879
