# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2023

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

data_exp_1253_st-dipyl
_database_code_depnum_ccdc_archive 'CCDC 2225596'
loop_
_audit_author_name
_audit_author_address
'Manab Chakravarty'
;BITS Pilani Hyderabad Campus
India
;
_audit_update_record             
;
2022-12-10 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_audit_creation_date             2022-10-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H43 N7'
_chemical_formula_sum            'C49 H43 N7'
_chemical_formula_weight         729.90
_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           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                   14.5275(2)
_cell_length_b                   8.93710(10)
_cell_length_c                   31.1191(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.802(2)
_cell_angle_gamma                90
_cell_volume                     3939.87(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13058
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.4540
_cell_measurement_theta_min      4.7550
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.894
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull yellowish colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            27066
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.931
_diffrn_reflns_theta_min         4.776
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  89.00   0.50    2.01    --    0.00  77.00-150.00  124
  2  ω    -17.00  64.00   0.50    2.01    --    0.00  37.00  90.00  162
  3  ω     -5.00  21.00   0.50    2.01    --    0.00  37.00 -60.00   52
  4  ω    -27.00  22.00   0.50    2.01    --    0.00  77.00-150.00   98
  5  ω     39.00  65.00   0.50    2.01    --    0.00  37.00 -60.00   52
  6  ω     88.00 140.00   0.50    8.03    --  107.20 -82.00  60.00  104
  7  ω     30.00  56.00   0.50    8.03    --  107.20 -61.00 120.00   52
  8  ω     83.00 155.00   0.50    8.03    --  107.20  61.00 -90.00  144
  9  ω     88.00 151.00   0.50    8.03    --  107.20  30.00  60.00  126
 10  ω     91.00 117.00   0.50    8.03    --  107.20 -82.00-180.00   52
 11  ω    159.00 184.00   0.50    8.03    --  107.20  30.00  60.00   50
 12  ω     24.00  83.00   0.50    8.03    --  107.20 -82.00  60.00  118
 13  ω     18.00 121.00   0.50    8.03    --  107.20 -61.00-180.00  206
 14  ω     83.00 116.00   0.50    8.03    --  107.20  15.00 -90.00   66
 15  ω     41.00  79.00   0.50    8.03    --  107.20 -82.00-180.00   76
 16  ω    140.00 166.00   0.50    8.03    --  107.20  15.00 -90.00   52
 17  ω     20.00 135.00   0.50    8.03    --  107.20 -82.00 120.00  230
 18  ω     84.00 109.00   0.50    8.03    --  107.20 -82.00  90.00   50
 19  ω     18.00  95.00   0.50    8.03    --  107.20 -15.00 -90.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0196003000
_diffrn_orient_matrix_UB_12      -0.1695073000
_diffrn_orient_matrix_UB_13      0.0037120000
_diffrn_orient_matrix_UB_21      -0.1018668000
_diffrn_orient_matrix_UB_22      -0.0277422000
_diffrn_orient_matrix_UB_23      0.0047607000
_diffrn_orient_matrix_UB_31      -0.0324241000
_diffrn_orient_matrix_UB_32      -0.0152078000
_diffrn_orient_matrix_UB_33      -0.0504193000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7160
_reflns_number_total             8357
_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 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.100
_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)+(0.0619P)²+1.0895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1386
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00T(H00B,H00C), C00U(H00E,H00F), C00Z(H00G,H00H), C014(H01A,H01B), C018(H01C,
 H01D), C01F(H01J,H01K)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A), C00D(H00D), C00I(H00I), C00K(H00K), C00L(H00L),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C010(H010), C012(H012), C013(H013), C015(H015), C016(H016), C017(H017),
 C019(H019), C01A(H01E), C01B(H01F), C01C(H01G), C01D(H01H), C01E(H01I),
 C01G(H01L), C01H(H01M), C01I(H01N), C01K(H01R)
2.c Idealised Me refined as rotating group:
 C01J(H01O,H01P,H01Q)
;
_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 1.00659(8) -0.04279(13) 0.42025(4) 0.0309(2) Uani 1 1 d . . . . .
N002 N 0.48035(8) 1.37654(13) 0.39411(4) 0.0331(3) Uani 1 1 d . . . . .
N003 N 0.58491(8) 0.54851(12) 0.27811(4) 0.0327(3) Uani 1 1 d . . . . .
N004 N 0.91157(9) -0.27916(13) 0.32720(4) 0.0386(3) Uani 1 1 d . . . . .
N005 N 0.29497(9) 1.38234(15) 0.29618(4) 0.0424(3) Uani 1 1 d . . . . .
N006 N 1.05063(10) 0.28971(15) 0.48793(4) 0.0435(3) Uani 1 1 d . . . . .
C007 C 0.79532(9) 0.25352(14) 0.34738(4) 0.0288(3) Uani 1 1 d . . . . .
C008 C 0.87872(9) 0.00485(14) 0.35790(4) 0.0296(3) Uani 1 1 d . . . . .
H008 H 0.839363 -0.031221 0.331386 0.035 Uiso 1 1 calc R U . . .
C009 C 0.94815(9) -0.08706(15) 0.38270(4) 0.0298(3) Uani 1 1 d . . . . .
C00A C 0.76465(10) 0.24611(14) 0.30155(4) 0.0304(3) Uani 1 1 d . . . . .
H00A H 0.790765 0.172658 0.285663 0.037 Uiso 1 1 calc R U . . .
C00B C 0.65603(9) 0.45173(14) 0.30138(4) 0.0296(3) Uani 1 1 d . . . . .
C00C C 0.86741(9) 0.15032(14) 0.37228(4) 0.0293(3) Uani 1 1 d . . . . .
C00D C 0.92738(9) 0.19484(15) 0.41159(4) 0.0306(3) Uani 1 1 d . . . . .
H00D H 0.921618 0.292213 0.422949 0.037 Uiso 1 1 calc R U . . .
C00E C 0.96054(10) -0.24305(15) 0.36760(5) 0.0311(3) Uani 1 1 d . . . . .
C00F C 0.99565(10) 0.09708(15) 0.43423(4) 0.0308(3) Uani 1 1 d . . . . .
C00G C 0.42403(10) 1.32480(15) 0.35700(4) 0.0313(3) Uani 1 1 d . . . . .
C00H C 0.56719(10) 0.68292(14) 0.29906(4) 0.0311(3) Uani 1 1 d . . . . .
C00I C 0.75494(10) 0.36271(15) 0.36938(4) 0.0323(3) Uani 1 1 d . . . . .
H00I H 0.775060 0.371006 0.400483 0.039 Uiso 1 1 calc R U . . .
C00J C 0.51717(10) 1.10246(15) 0.35741(5) 0.0323(3) Uani 1 1 d . . . . .
C00K C 0.69698(10) 0.34366(15) 0.27886(4) 0.0311(3) Uani 1 1 d . . . . .
H00K H 0.678119 0.337227 0.247667 0.037 Uiso 1 1 calc R U . . .
C00L C 0.43958(10) 1.18914(15) 0.33790(4) 0.0319(3) Uani 1 1 d . . . . .
H00L H 0.397577 1.155924 0.311753 0.038 Uiso 1 1 calc R U . . .
C00M C 0.55559(10) 1.29374(16) 0.41271(5) 0.0338(3) Uani 1 1 d . . . . .
C00N C 0.53510(10) 0.95667(15) 0.33817(5) 0.0325(3) Uani 1 1 d . . . . .
C00O C 0.47736(10) 0.72080(15) 0.30438(5) 0.0328(3) Uani 1 1 d . . . . .
H00O H 0.426340 0.653345 0.294953 0.039 Uiso 1 1 calc R U . . .
C00P C 0.68637(10) 0.45926(15) 0.34710(5) 0.0331(3) Uani 1 1 d . . . . .
H00P H 0.659615 0.531547 0.363108 0.040 Uiso 1 1 calc R U . . .
C00Q C 0.46187(10) 0.85649(15) 0.32335(5) 0.0339(3) Uani 1 1 d . . . . .
H00Q H 0.399944 0.881260 0.326258 0.041 Uiso 1 1 calc R U . . .
C00R C 0.34177(10) 1.42022(15) 0.33686(5) 0.0325(3) Uani 1 1 d . . . . .
C00S C 1.06168(10) 0.14815(16) 0.47537(4) 0.0341(3) Uani 1 1 d . . . . .
C00T C 0.50415(10) 0.47805(15) 0.24762(5) 0.0323(3) Uani 1 1 d . . . . .
H00B H 0.455997 0.449930 0.264236 0.039 Uiso 1 1 calc R U . . .
H00C H 0.525880 0.385182 0.235624 0.039 Uiso 1 1 calc R U . . .
C00U C 0.45900(10) 0.57970(15) 0.20956(5) 0.0339(3) Uani 1 1 d . . . . .
H00E H 0.507078 0.608938 0.193027 0.041 Uiso 1 1 calc R U . . .
H00F H 0.436056 0.671904 0.221393 0.041 Uiso 1 1 calc R U . . .
N00V N 0.69637(12) 1.28352(18) 0.47051(5) 0.0598(4) Uani 1 1 d . . . . .
C00W C 0.57646(10) 1.15757(16) 0.39536(5) 0.0353(3) Uani 1 1 d . . . . .
H00W H 0.630875 1.102727 0.409368 0.042 Uiso 1 1 calc R U . . .
C00X C 0.62568(10) 0.91622(15) 0.33405(5) 0.0365(3) Uani 1 1 d . . . . .
H00X H 0.677219 0.981395 0.344954 0.044 Uiso 1 1 calc R U . . .
C00Y C 0.64147(10) 0.78268(15) 0.31432(5) 0.0361(3) Uani 1 1 d . . . . .
H00Y H 0.703285 0.758552 0.311115 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.37692(10) 0.50323(17) 0.17836(5) 0.0355(3) Uani 1 1 d . . . . .
H00G H 0.329615 0.472674 0.195180 0.043 Uiso 1 1 calc R U . . .
H00H H 0.400348 0.411457 0.166515 0.043 Uiso 1 1 calc R U . . .
C010 C 1.02009(11) -0.34420(16) 0.39426(6) 0.0405(3) Uani 1 1 d . . . . .
H010 H 1.053518 -0.316089 0.422926 0.049 Uiso 1 1 calc R U . . .
C011 C 0.61708(11) 1.35560(18) 0.45360(5) 0.0390(3) Uani 1 1 d . . . . .
C012 C 0.31597(11) 1.54236(17) 0.35926(5) 0.0414(3) Uani 1 1 d . . . . .
H012 H 0.350448 1.566410 0.388088 0.050 Uiso 1 1 calc R U . . .
C013 C 1.13069(11) 0.0542(2) 0.49906(5) 0.0421(3) Uani 1 1 d . . . . .
H013 H 1.136814 -0.045538 0.489537 0.051 Uiso 1 1 calc R U . . .
C014 C 0.32901(11) 0.60209(18) 0.14002(5) 0.0408(3) Uani 1 1 d . . . . .
H01A H 0.377218 0.639367 0.124612 0.049 Uiso 1 1 calc R U . . .
H01B H 0.300929 0.689835 0.151730 0.049 Uiso 1 1 calc R U . . .
C015 C 0.98105(12) -0.52357(17) 0.33662(6) 0.0455(4) Uani 1 1 d . . . . .
H015 H 0.987401 -0.619898 0.324700 0.055 Uiso 1 1 calc R U . . .
C016 C 0.92254(13) -0.41719(17) 0.31246(6) 0.0440(4) Uani 1 1 d . . . . .
H016 H 0.888193 -0.443499 0.283800 0.053 Uiso 1 1 calc R U . . .
C017 C 1.02977(11) -0.48662(17) 0.37827(6) 0.0471(4) Uani 1 1 d . . . . .
H017 H 1.069676 -0.557894 0.395926 0.057 Uiso 1 1 calc R U . . .
C018 C 0.25209(12) 0.5209(2) 0.10697(5) 0.0475(4) Uani 1 1 d . . . . .
H01C H 0.281099 0.436641 0.094109 0.057 Uiso 1 1 calc R U . . .
H01D H 0.206199 0.478243 0.122853 0.057 Uiso 1 1 calc R U . . .
C019 C 1.19050(12) 0.1085(2) 0.53683(5) 0.0503(4) Uani 1 1 d . . . . .
H019 H 1.238548 0.046544 0.553506 0.060 Uiso 1 1 calc R U . . .
C01A C 0.22160(12) 1.4678(2) 0.27733(6) 0.0525(4) Uani 1 1 d . . . . .
H01E H 0.187931 1.442165 0.248496 0.063 Uiso 1 1 calc R U . . .
C01B C 1.17947(13) 0.2533(2) 0.54991(5) 0.0522(4) Uani 1 1 d . . . . .
H01F H 1.219541 0.293191 0.575687 0.063 Uiso 1 1 calc R U . . .
C01C C 1.10877(14) 0.3388(2) 0.52464(5) 0.0516(4) Uani 1 1 d . . . . .
H01G H 1.100941 0.438464 0.533874 0.062 Uiso 1 1 calc R U . . .
C01D C 0.23967(13) 1.6281(2) 0.33908(6) 0.0514(4) Uani 1 1 d . . . . .
H01H H 0.220515 1.711490 0.353903 0.062 Uiso 1 1 calc R U . . .
C01E C 0.19180(13) 1.5912(2) 0.29726(6) 0.0543(4) Uani 1 1 d . . . . .
H01I H 0.139508 1.649056 0.282415 0.065 Uiso 1 1 calc R U . . .
C01F C 0.19947(13) 0.6189(3) 0.06994(6) 0.0583(5) Uani 1 1 d . . . . .
H01J H 0.244810 0.658721 0.053300 0.070 Uiso 1 1 calc R U . . .
H01K H 0.172000 0.704968 0.082726 0.070 Uiso 1 1 calc R U . . .
C01G C 0.73127(14) 1.4615(3) 0.52861(6) 0.0650(6) Uani 1 1 d . . . . .
H01L H 0.771900 1.494411 0.555186 0.078 Uiso 1 1 calc R U . . .
C01H C 0.75138(16) 1.3379(2) 0.50735(6) 0.0672(6) Uani 1 1 d . . . . .
H01M H 0.808431 1.286320 0.519424 0.081 Uiso 1 1 calc R U . . .
C01I C 0.59330(17) 1.4835(3) 0.47238(10) 0.1024(11) Uani 1 1 d . . . . .
H01N H 0.537214 1.535874 0.459222 0.123 Uiso 1 1 calc R U . . .
C01J C 0.12102(17) 0.5369(4) 0.03826(8) 0.0871(8) Uani 1 1 d . . . . .
H01O H 0.087002 0.607405 0.016242 0.131 Uiso 1 1 calc R U . . .
H01P H 0.077195 0.493496 0.054655 0.131 Uiso 1 1 calc R U . . .
H01Q H 0.148284 0.457006 0.023440 0.131 Uiso 1 1 calc R U . . .
C01K C 0.65119(18) 1.5366(4) 0.51062(11) 0.1219(14) Uani 1 1 d . . . . .
H01R H 0.634916 1.624971 0.524180 0.146 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 C009 1.3429(17) . ?
N001 C00F 1.3445(17) . ?
N002 C00G 1.3410(18) . ?
N002 C00M 1.3406(18) . ?
N003 C00B 1.4172(16) . ?
N003 C00H 1.4172(16) . ?
N003 C00T 1.4765(17) . ?
N004 C00E 1.3396(18) . ?
N004 C016 1.3379(19) . ?
N005 C00R 1.3410(19) . ?
N005 C01A 1.337(2) . ?
N006 C00S 1.3442(19) . ?
N006 C01C 1.336(2) . ?
C007 C00A 1.3983(18) . ?
C007 C00C 1.4793(18) . ?
C007 C00I 1.3939(18) . ?
C008 H008 0.9500 . ?
C008 C009 1.3937(18) . ?
C008 C00C 1.3964(18) . ?
C009 C00E 1.4947(18) . ?
C00A H00A 0.9500 . ?
C00A C00K 1.3847(18) . ?
C00B C00K 1.4011(18) . ?
C00B C00P 1.3945(19) . ?
C00C C00D 1.3933(19) . ?
C00D H00D 0.9500 . ?
C00D C00F 1.3905(18) . ?
C00E C010 1.3915(19) . ?
C00F C00S 1.4911(19) . ?
C00G C00L 1.3906(18) . ?
C00G C00R 1.4887(19) . ?
C00H C00O 1.3931(19) . ?
C00H C00Y 1.3992(19) . ?
C00I H00I 0.9500 . ?
C00I C00P 1.3827(19) . ?
C00J C00L 1.3914(19) . ?
C00J C00N 1.4809(18) . ?
C00J C00W 1.389(2) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00M C00W 1.3918(19) . ?
C00M C011 1.490(2) . ?
C00N C00Q 1.3888(19) . ?
C00N C00X 1.398(2) . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.3888(18) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R C012 1.391(2) . ?
C00S C013 1.388(2) . ?
C00T H00B 0.9900 . ?
C00T H00C 0.9900 . ?
C00T C00U 1.5212(19) . ?
C00U H00E 0.9900 . ?
C00U H00F 0.9900 . ?
C00U C00Z 1.523(2) . ?
N00V C011 1.323(2) . ?
N00V C01H 1.335(2) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.3843(19) . ?
C00Y H00Y 0.9500 . ?
C00Z H00G 0.9900 . ?
C00Z H00H 0.9900 . ?
C00Z C014 1.523(2) . ?
C010 H010 0.9500 . ?
C010 C017 1.385(2) . ?
C011 C01I 1.363(3) . ?
C012 H012 0.9500 . ?
C012 C01D 1.379(2) . ?
C013 H013 0.9500 . ?
C013 C019 1.386(2) . ?
C014 H01A 0.9900 . ?
C014 H01B 0.9900 . ?
C014 C018 1.524(2) . ?
C015 H015 0.9500 . ?
C015 C016 1.381(2) . ?
C015 C017 1.372(2) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 H01C 0.9900 . ?
C018 H01D 0.9900 . ?
C018 C01F 1.513(2) . ?
C019 H019 0.9500 . ?
C019 C01B 1.376(3) . ?
C01A H01E 0.9500 . ?
C01A C01E 1.381(3) . ?
C01B H01F 0.9500 . ?
C01B C01C 1.379(3) . ?
C01C H01G 0.9500 . ?
C01D H01H 0.9500 . ?
C01D C01E 1.373(3) . ?
C01E H01I 0.9500 . ?
C01F H01J 0.9900 . ?
C01F H01K 0.9900 . ?
C01F C01J 1.520(3) . ?
C01G H01L 0.9500 . ?
C01G C01H 1.353(3) . ?
C01G C01K 1.352(3) . ?
C01H H01M 0.9500 . ?
C01I H01N 0.9500 . ?
C01I C01K 1.380(3) . ?
C01J H01O 0.9800 . ?
C01J H01P 0.9800 . ?
C01J H01Q 0.9800 . ?
C01K H01R 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C009 N001 C00F 117.27(11) . . ?
C00M N002 C00G 117.71(12) . . ?
C00B N003 C00H 117.93(11) . . ?
C00B N003 C00T 116.97(10) . . ?
C00H N003 C00T 117.23(11) . . ?
C016 N004 C00E 117.71(13) . . ?
C01A N005 C00R 117.27(14) . . ?
C01C N006 C00S 117.68(14) . . ?
C00A C007 C00C 122.23(12) . . ?
C00I C007 C00A 117.41(12) . . ?
C00I C007 C00C 120.36(12) . . ?
C009 C008 H008 120.2 . . ?
C009 C008 C00C 119.56(12) . . ?
C00C C008 H008 120.2 . . ?
N001 C009 C008 123.27(12) . . ?
N001 C009 C00E 116.83(12) . . ?
C008 C009 C00E 119.90(12) . . ?
C007 C00A H00A 119.3 . . ?
C00K C00A C007 121.34(12) . . ?
C00K C00A H00A 119.3 . . ?
C00K C00B N003 120.49(12) . . ?
C00P C00B N003 121.44(12) . . ?
C00P C00B C00K 118.06(12) . . ?
C008 C00C C007 122.18(12) . . ?
C00D C00C C007 120.94(12) . . ?
C00D C00C C008 116.88(12) . . ?
C00C C00D H00D 119.9 . . ?
C00F C00D C00C 120.16(12) . . ?
C00F C00D H00D 119.9 . . ?
N004 C00E C009 116.34(12) . . ?
N004 C00E C010 122.27(13) . . ?
C010 C00E C009 121.39(13) . . ?
N001 C00F C00D 122.85(12) . . ?
N001 C00F C00S 117.56(12) . . ?
C00D C00F C00S 119.58(12) . . ?
N002 C00G C00L 122.88(13) . . ?
N002 C00G C00R 116.40(12) . . ?
C00L C00G C00R 120.71(12) . . ?
C00O C00H N003 122.08(12) . . ?
C00O C00H C00Y 118.50(12) . . ?
C00Y C00H N003 119.41(12) . . ?
C007 C00I H00I 119.1 . . ?
C00P C00I C007 121.70(12) . . ?
C00P C00I H00I 119.2 . . ?
C00L C00J C00N 120.76(12) . . ?
C00W C00J C00L 117.61(12) . . ?
C00W C00J C00N 121.63(12) . . ?
C00A C00K C00B 120.73(12) . . ?
C00A C00K H00K 119.6 . . ?
C00B C00K H00K 119.6 . . ?
C00G C00L C00J 119.44(13) . . ?
C00G C00L H00L 120.3 . . ?
C00J C00L H00L 120.3 . . ?
N002 C00M C00W 122.82(13) . . ?
N002 C00M C011 116.18(12) . . ?
C00W C00M C011 121.00(13) . . ?
C00Q C00N C00J 120.73(12) . . ?
C00Q C00N C00X 118.05(12) . . ?
C00X C00N C00J 121.21(12) . . ?
C00H C00O H00O 119.8 . . ?
C00Q C00O C00H 120.47(13) . . ?
C00Q C00O H00O 119.8 . . ?
C00B C00P H00P 119.6 . . ?
C00I C00P C00B 120.74(12) . . ?
C00I C00P H00P 119.6 . . ?
C00N C00Q H00Q 119.3 . . ?
C00O C00Q C00N 121.31(13) . . ?
C00O C00Q H00Q 119.3 . . ?
N005 C00R C00G 116.40(12) . . ?
N005 C00R C012 122.34(13) . . ?
C012 C00R C00G 121.26(13) . . ?
N006 C00S C00F 116.24(13) . . ?
N006 C00S C013 122.25(14) . . ?
C013 C00S C00F 121.51(13) . . ?
N003 C00T H00B 109.0 . . ?
N003 C00T H00C 109.0 . . ?
N003 C00T C00U 112.94(11) . . ?
H00B C00T H00C 107.8 . . ?
C00U C00T H00B 109.0 . . ?
C00U C00T H00C 109.0 . . ?
C00T C00U H00E 109.3 . . ?
C00T C00U H00F 109.3 . . ?
C00T C00U C00Z 111.72(11) . . ?
H00E C00U H00F 107.9 . . ?
C00Z C00U H00E 109.3 . . ?
C00Z C00U H00F 109.3 . . ?
C011 N00V C01H 117.85(16) . . ?
C00J C00W C00M 119.52(13) . . ?
C00J C00W H00W 120.2 . . ?
C00M C00W H00W 120.2 . . ?
C00N C00X H00X 119.5 . . ?
C00Y C00X C00N 121.04(13) . . ?
C00Y C00X H00X 119.5 . . ?
C00H C00Y H00Y 119.7 . . ?
C00X C00Y C00H 120.58(13) . . ?
C00X C00Y H00Y 119.7 . . ?
C00U C00Z H00G 108.9 . . ?
C00U C00Z H00H 108.9 . . ?
C00U C00Z C014 113.36(12) . . ?
H00G C00Z H00H 107.7 . . ?
C014 C00Z H00G 108.9 . . ?
C014 C00Z H00H 108.9 . . ?
C00E C010 H010 120.6 . . ?
C017 C010 C00E 118.81(15) . . ?
C017 C010 H010 120.6 . . ?
N00V C011 C00M 117.62(13) . . ?
N00V C011 C01I 121.26(16) . . ?
C01I C011 C00M 121.10(15) . . ?
C00R C012 H012 120.4 . . ?
C01D C012 C00R 119.12(15) . . ?
C01D C012 H012 120.4 . . ?
C00S C013 H013 120.6 . . ?
C019 C013 C00S 118.85(16) . . ?
C019 C013 H013 120.6 . . ?
C00Z C014 H01A 109.0 . . ?
C00Z C014 H01B 109.0 . . ?
C00Z C014 C018 113.07(13) . . ?
H01A C014 H01B 107.8 . . ?
C018 C014 H01A 109.0 . . ?
C018 C014 H01B 109.0 . . ?
C016 C015 H015 120.8 . . ?
C017 C015 H015 120.8 . . ?
C017 C015 C016 118.35(14) . . ?
N004 C016 C015 123.62(15) . . ?
N004 C016 H016 118.2 . . ?
C015 C016 H016 118.2 . . ?
C010 C017 H017 120.4 . . ?
C015 C017 C010 119.23(15) . . ?
C015 C017 H017 120.4 . . ?
C014 C018 H01C 108.7 . . ?
C014 C018 H01D 108.7 . . ?
H01C C018 H01D 107.6 . . ?
C01F C018 C014 114.19(16) . . ?
C01F C018 H01C 108.7 . . ?
C01F C018 H01D 108.7 . . ?
C013 C019 H019 120.4 . . ?
C01B C019 C013 119.19(16) . . ?
C01B C019 H019 120.4 . . ?
N005 C01A H01E 118.0 . . ?
N005 C01A C01E 123.93(16) . . ?
C01E C01A H01E 118.0 . . ?
C019 C01B H01F 120.9 . . ?
C019 C01B C01C 118.28(15) . . ?
C01C C01B H01F 120.9 . . ?
N006 C01C C01B 123.75(17) . . ?
N006 C01C H01G 118.1 . . ?
C01B C01C H01G 118.1 . . ?
C012 C01D H01H 120.5 . . ?
C01E C01D C012 119.04(16) . . ?
C01E C01D H01H 120.5 . . ?
C01A C01E H01I 120.8 . . ?
C01D C01E C01A 118.31(15) . . ?
C01D C01E H01I 120.8 . . ?
C018 C01F H01J 108.9 . . ?
C018 C01F H01K 108.9 . . ?
C018 C01F C01J 113.3(2) . . ?
H01J C01F H01K 107.7 . . ?
C01J C01F H01J 108.9 . . ?
C01J C01F H01K 108.9 . . ?
C01H C01G H01L 121.2 . . ?
C01K C01G H01L 121.2 . . ?
C01K C01G C01H 117.51(18) . . ?
N00V C01H C01G 124.34(19) . . ?
N00V C01H H01M 117.8 . . ?
C01G C01H H01M 117.8 . . ?
C011 C01I H01N 120.2 . . ?
C011 C01I C01K 119.6(2) . . ?
C01K C01I H01N 120.2 . . ?
C01F C01J H01O 109.5 . . ?
C01F C01J H01P 109.5 . . ?
C01F C01J H01Q 109.5 . . ?
H01O C01J H01P 109.5 . . ?
H01O C01J H01Q 109.5 . . ?
H01P C01J H01Q 109.5 . . ?
C01G C01K C01I 119.4(2) . . ?
C01G C01K H01R 120.3 . . ?
C01I C01K H01R 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N001 C009 C00E N004 -170.76(12) . . . . ?
N001 C009 C00E C010 9.05(19) . . . . ?
N001 C00F C00S N006 178.35(12) . . . . ?
N001 C00F C00S C013 -1.4(2) . . . . ?
N002 C00G C00L C00J -0.7(2) . . . . ?
N002 C00G C00R N005 168.93(13) . . . . ?
N002 C00G C00R C012 -10.6(2) . . . . ?
N002 C00M C00W C00J -0.7(2) . . . . ?
N002 C00M C011 N00V -174.02(15) . . . . ?
N002 C00M C011 C01I 4.7(3) . . . . ?
N003 C00B C00K C00A -178.23(12) . . . . ?
N003 C00B C00P C00I 179.14(13) . . . . ?
N003 C00H C00O C00Q -177.19(13) . . . . ?
N003 C00H C00Y C00X 178.61(13) . . . . ?
N003 C00T C00U C00Z 179.18(11) . . . . ?
N004 C00E C010 C017 0.7(2) . . . . ?
N005 C00R C012 C01D -0.1(2) . . . . ?
N005 C01A C01E C01D -0.5(3) . . . . ?
N006 C00S C013 C019 -0.3(2) . . . . ?
C007 C00A C00K C00B -1.0(2) . . . . ?
C007 C00C C00D C00F -179.07(12) . . . . ?
C007 C00I C00P C00B -0.9(2) . . . . ?
C008 C009 C00E N004 8.91(19) . . . . ?
C008 C009 C00E C010 -171.29(13) . . . . ?
C008 C00C C00D C00F 1.07(19) . . . . ?
C009 N001 C00F C00D 0.04(19) . . . . ?
C009 N001 C00F C00S -178.67(12) . . . . ?
C009 C008 C00C C007 179.77(12) . . . . ?
C009 C008 C00C C00D -0.38(19) . . . . ?
C009 C00E C010 C017 -179.11(14) . . . . ?
C00A C007 C00C C008 -29.78(19) . . . . ?
C00A C007 C00C C00D 150.37(13) . . . . ?
C00A C007 C00I C00P 0.8(2) . . . . ?
C00B N003 C00H C00O -125.52(14) . . . . ?
C00B N003 C00H C00Y 55.61(17) . . . . ?
C00B N003 C00T C00U -152.10(12) . . . . ?
C00C C007 C00A C00K 179.92(13) . . . . ?
C00C C007 C00I C00P -178.99(13) . . . . ?
C00C C008 C009 N001 -0.5(2) . . . . ?
C00C C008 C009 C00E 179.83(12) . . . . ?
C00C C00D C00F N001 -0.9(2) . . . . ?
C00C C00D C00F C00S 177.74(12) . . . . ?
C00D C00F C00S N006 -0.40(19) . . . . ?
C00D C00F C00S C013 179.84(13) . . . . ?
C00E N004 C016 C015 0.2(2) . . . . ?
C00E C010 C017 C015 0.4(2) . . . . ?
C00F N001 C009 C008 0.71(19) . . . . ?
C00F N001 C009 C00E -179.64(11) . . . . ?
C00F C00S C013 C019 179.45(14) . . . . ?
C00G N002 C00M C00W -0.6(2) . . . . ?
C00G N002 C00M C011 179.34(12) . . . . ?
C00G C00R C012 C01D 179.49(15) . . . . ?
C00H N003 C00B C00K -160.42(13) . . . . ?
C00H N003 C00B C00P 20.52(19) . . . . ?
C00H N003 C00T C00U 59.36(16) . . . . ?
C00H C00O C00Q C00N -1.1(2) . . . . ?
C00I C007 C00A C00K 0.2(2) . . . . ?
C00I C007 C00C C008 149.96(13) . . . . ?
C00I C007 C00C C00D -29.89(19) . . . . ?
C00J C00N C00Q C00O 178.59(13) . . . . ?
C00J C00N C00X C00Y -177.19(13) . . . . ?
C00K C00B C00P C00I 0.1(2) . . . . ?
C00L C00G C00R N005 -11.6(2) . . . . ?
C00L C00G C00R C012 168.82(14) . . . . ?
C00L C00J C00N C00Q -43.7(2) . . . . ?
C00L C00J C00N C00X 135.82(15) . . . . ?
C00L C00J C00W C00M 1.2(2) . . . . ?
C00M N002 C00G C00L 1.3(2) . . . . ?
C00M N002 C00G C00R -179.27(12) . . . . ?
C00M C011 C01I C01K 179.1(3) . . . . ?
C00N C00J C00L C00G 179.31(12) . . . . ?
C00N C00J C00W C00M -178.67(13) . . . . ?
C00N C00X C00Y C00H -1.7(2) . . . . ?
C00O C00H C00Y C00X -0.3(2) . . . . ?
C00P C00B C00K C00A 0.9(2) . . . . ?
C00Q C00N C00X C00Y 2.3(2) . . . . ?
C00R N005 C01A C01E -0.1(3) . . . . ?
C00R C00G C00L C00J 179.86(13) . . . . ?
C00R C012 C01D C01E -0.6(3) . . . . ?
C00S N006 C01C C01B 0.6(3) . . . . ?
C00S C013 C019 C01B 0.4(2) . . . . ?
C00T N003 C00B C00K 51.26(18) . . . . ?
C00T N003 C00B C00P -127.80(14) . . . . ?
C00T N003 C00H C00O 22.72(19) . . . . ?
C00T N003 C00H C00Y -156.15(13) . . . . ?
C00T C00U C00Z C014 179.35(12) . . . . ?
C00U C00Z C014 C018 175.42(12) . . . . ?
N00V C011 C01I C01K -2.3(5) . . . . ?
C00W C00J C00L C00G -0.6(2) . . . . ?
C00W C00J C00N C00Q 136.20(15) . . . . ?
C00W C00J C00N C00X -44.3(2) . . . . ?
C00W C00M C011 N00V 5.9(2) . . . . ?
C00W C00M C011 C01I -175.3(2) . . . . ?
C00X C00N C00Q C00O -0.9(2) . . . . ?
C00Y C00H C00O C00Q 1.7(2) . . . . ?
C00Z C014 C018 C01F 176.64(13) . . . . ?
C011 C00M C00W C00J 179.41(14) . . . . ?
C011 N00V C01H C01G 0.2(4) . . . . ?
C011 C01I C01K C01G 0.7(6) . . . . ?
C012 C01D C01E C01A 0.8(3) . . . . ?
C013 C019 C01B C01C 0.0(3) . . . . ?
C014 C018 C01F C01J -178.10(16) . . . . ?
C016 N004 C00E C009 178.81(13) . . . . ?
C016 N004 C00E C010 -1.0(2) . . . . ?
C016 C015 C017 C010 -1.2(3) . . . . ?
C017 C015 C016 N004 0.9(3) . . . . ?
C019 C01B C01C N006 -0.5(3) . . . . ?
C01A N005 C00R C00G -179.19(14) . . . . ?
C01A N005 C00R C012 0.4(2) . . . . ?
C01C N006 C00S C00F -179.95(14) . . . . ?
C01C N006 C00S C013 -0.2(2) . . . . ?
C01H N00V C011 C00M -179.50(18) . . . . ?
C01H N00V C011 C01I 1.8(3) . . . . ?
C01H C01G C01K C01I 1.1(5) . . . . ?
C01K C01G C01H N00V -1.7(4) . . . . ?

_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 1.690
_oxdiff_exptl_absorpt_empirical_full_min 0.634
