# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

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

data_tpa_pfcp
_database_code_depnum_ccdc_archive 'CCDC 2010880'
loop_
_audit_author_name
_audit_author_address
'Liu wen'
;Taiyuan University of Technology
China
;
_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;
_audit_creation_date             2020-04-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H58 N2'
_chemical_formula_sum            'C54 H58 N2'
_chemical_formula_weight         735.02
_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.9762(3)
_cell_length_b                   19.9297(4)
_cell_length_c                   26.8202(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.4735(16)
_cell_angle_gamma                90
_cell_volume                     8950.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6435
_cell_measurement_temperature    293.41(10)
_cell_measurement_theta_max      69.3530
_cell_measurement_theta_min      9.7320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18533
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.714
_diffrn_reflns_theta_min         4.437
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.41(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    127.00 165.00   1.00    3.00    --  108.00  99.00 -42.00   38
  2  ω    142.00 178.00   1.00    3.00    --  108.00  25.00 -90.00   36
  3  ω    103.00 175.00   1.00    3.00    --  108.00 111.00-150.00   72
  4  ω     87.00 123.00   1.00    2.00    --   54.00  57.00-120.00   36
  5  ω     85.00 127.00   1.00    3.00    --  108.00  25.00 -90.00   42
  6  ω     80.00 168.00   1.00    3.00    --  108.00  77.00   0.00   88
  7  ω    104.00 153.00   1.00    3.00    --  108.00 111.00 120.00   49
  8  ω     47.00 110.00   1.00    2.00    --   54.00  57.00 -30.00   63
  9  ω     33.00  70.00   1.00    2.00    --   54.00  57.00 -90.00   37
 10  ω     35.00  61.00   1.00    2.00    --   54.00  57.00-120.00   26
 11  ω     24.00  54.00   1.00    1.00    --    0.00  57.00-180.00   30
 12  ω     58.00  99.00   1.00    3.00    --  108.00 -77.00 -60.00   41
 13  ω     78.00 103.00   1.00    3.00    --  108.00-111.00 -90.00   25
 14  ω     37.00 116.00   1.00    3.00    --  108.00-111.00 -60.00   79
 15  ω     43.00  99.00   1.00    3.00    --  108.00-111.00  60.00   56
 16  ω     88.00 116.00   1.00    3.00    --  108.00-111.00  90.00   28
 17  ω     46.00  71.00   1.00    3.00    --  108.00-111.00  90.00   25
 18  ω     31.00  57.00   1.00    2.00    --   54.00 -77.00 -30.00   26
 19  ω     -9.00  18.00   1.00    1.00    --    0.00 -38.00-180.00   27
 20  ω    -19.00  18.00   1.00    1.00    --    0.00  57.00-180.00   37
 21  ω    -42.00 -11.00   1.00    1.00    --    0.00  99.00 -42.00   31
 22  ω    -15.00  83.00   1.00    2.00    --   54.00 -77.00 120.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0202571000
_diffrn_orient_matrix_UB_12      -0.0752745000
_diffrn_orient_matrix_UB_13      0.0051994000
_diffrn_orient_matrix_UB_21      0.0409250000
_diffrn_orient_matrix_UB_22      0.0115642000
_diffrn_orient_matrix_UB_23      0.0549874000
_diffrn_orient_matrix_UB_31      -0.0798803000
_diffrn_orient_matrix_UB_32      -0.0131714000
_diffrn_orient_matrix_UB_33      0.0184613000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6299
_reflns_number_total             8325
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.130
_refine_diff_density_rms         0.028
_refine_ls_extinction_coef       0.00026(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   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         8325
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0675P)²+2.0152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1355
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C52B) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53B) \\sim Ueq, Uanis(C53)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H51A(0.55) H51B(0.55) H51C(0.45) H51D(0.45) C52(0.55) H52A(0.55)
 H52B(0.55) C53(0.6) H53C(0.6) H53D(0.6) C54(0.6) H54D(0.6) H54E(0.6) H54F(0.6)
 C52B(0.45) H52C(0.45) H52D(0.45) C53B(0.4) H53A(0.4) H53B(0.4) C54B(0.4)
 H54A(0.4) H54B(0.4) H54C(0.4)
4.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,
 H43B), C44(H44A,H44B), C45(H45A,H45B), C47(H47A,H47B), C48(H48A,H48B),
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C51(H51C,H51D), C52(H52A,H52B),
  C53(H53C,H53D), C52B(H52C,H52D), C53B(H53A,H53B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
4.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C54(H54D,H54E,H54F), C54B(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.73720(10) 0.17681(11) -0.06678(7) 0.1029(6) Uani 1 1 d . . . . .
N2 N 0.34474(8) 0.14071(8) 0.26348(5) 0.0693(4) Uani 1 1 d . . . . .
C1 C -0.18862(8) 0.15494(7) 0.15219(5) 0.0474(3) Uani 1 1 d . . . . .
C2 C -0.24841(8) 0.11320(7) 0.11641(5) 0.0465(3) Uani 1 1 d . . . . .
C3 C -0.21431(8) 0.05224(7) 0.10479(5) 0.0480(3) Uani 1 1 d . . . . .
C4 C -0.13250(8) 0.04900(7) 0.13221(5) 0.0480(3) Uani 1 1 d . . . . .
C5 C -0.11525(8) 0.10909(7) 0.15870(5) 0.0475(3) Uani 1 1 d . . . . .
C6 C -0.03913(8) 0.12105(7) 0.18436(5) 0.0506(3) Uani 1 1 d . . . . .
H6 H -0.027843 0.161081 0.201906 0.061 Uiso 1 1 calc R U . . .
C7 C 0.02124(8) 0.07302(7) 0.18406(5) 0.0504(3) Uani 1 1 d . . . . .
C8 C 0.00136(9) 0.01205(7) 0.15919(6) 0.0567(4) Uani 1 1 d . . . . .
H8 H 0.040306 -0.020924 0.159970 0.068 Uiso 1 1 calc R U . . .
C9 C -0.07449(9) -0.00029(7) 0.13360(6) 0.0558(4) Uani 1 1 d . . . . .
H9 H -0.086638 -0.041182 0.117440 0.067 Uiso 1 1 calc R U . . .
C10 C -0.25630(9) 0.00906(7) 0.06970(6) 0.0548(4) Uani 1 1 d . . . . .
H10 H -0.233952 -0.031481 0.062018 0.066 Uiso 1 1 calc R U . . .
C11 C -0.33178(9) 0.02704(8) 0.04630(6) 0.0556(4) Uani 1 1 d . . . . .
H11 H -0.359596 -0.001461 0.022144 0.067 Uiso 1 1 calc R U . . .
C12 C -0.36764(8) 0.08683(7) 0.05783(5) 0.0496(3) Uani 1 1 d . . . . .
C13 C -0.32489(8) 0.12977(7) 0.09399(5) 0.0492(3) Uani 1 1 d . . . . .
H13 H -0.348116 0.169361 0.102819 0.059 Uiso 1 1 calc R U . . .
C14 C -0.44812(8) 0.10543(7) 0.03142(5) 0.0503(3) Uani 1 1 d . . . . .
C15 C -0.47086(9) 0.09259(8) -0.02013(6) 0.0577(4) Uani 1 1 d . . . . .
H15 H -0.435461 0.070861 -0.037726 0.069 Uiso 1 1 calc R U . . .
C16 C -0.54460(10) 0.11150(9) -0.04528(6) 0.0630(4) Uani 1 1 d . . . . .
H16 H -0.558589 0.102706 -0.079651 0.076 Uiso 1 1 calc R U . . .
C17 C -0.59814(9) 0.14361(8) -0.01962(6) 0.0606(4) Uani 1 1 d . . . . .
C18 C -0.57704(9) 0.15628(9) 0.03185(6) 0.0636(4) Uani 1 1 d . . . . .
H18 H -0.612919 0.177318 0.049474 0.076 Uiso 1 1 calc R U . . .
C19 C -0.50292(9) 0.13755(8) 0.05648(6) 0.0588(4) Uani 1 1 d . . . . .
H19 H -0.489016 0.146575 0.090819 0.071 Uiso 1 1 calc R U . . .
C20 C -0.67564(11) 0.16275(11) -0.04574(7) 0.0751(5) Uani 1 1 d . . . . .
C21 C 0.10495(8) 0.08759(7) 0.20697(5) 0.0514(3) Uani 1 1 d . . . . .
C22 C 0.16807(9) 0.06638(8) 0.18345(6) 0.0562(4) Uani 1 1 d . . . . .
H22 H 0.157155 0.040541 0.154256 0.067 Uiso 1 1 calc R U . . .
C23 C 0.24602(9) 0.08270(8) 0.20232(6) 0.0604(4) Uani 1 1 d . . . . .
H23 H 0.286793 0.067358 0.185962 0.072 Uiso 1 1 calc R U . . .
C24 C 0.26449(9) 0.12170(8) 0.24540(6) 0.0583(4) Uani 1 1 d . . . . .
C25 C 0.20253(9) 0.14170(9) 0.27012(6) 0.0620(4) Uani 1 1 d . . . . .
H25 H 0.213813 0.166608 0.299760 0.074 Uiso 1 1 calc R U . . .
C26 C 0.12451(9) 0.12496(8) 0.25114(6) 0.0591(4) Uani 1 1 d . . . . .
H26 H 0.084016 0.138973 0.268244 0.071 Uiso 1 1 calc R U . . .
C27 C 0.39233(10) 0.16881(10) 0.23016(7) 0.0705(5) Uani 1 1 d . . . . .
C28 C 0.35952(12) 0.20173(10) 0.18626(7) 0.0755(5) Uani 1 1 d . . . . .
H28 H 0.304332 0.203647 0.176861 0.091 Uiso 1 1 calc R U . . .
C29 C 0.40809(16) 0.23170(12) 0.15636(9) 0.0990(7) Uani 1 1 d . . . . .
H29 H 0.385400 0.253649 0.126876 0.119 Uiso 1 1 calc R U . . .
C30 C 0.48924(18) 0.22951(17) 0.16961(12) 0.1227(10) Uani 1 1 d . . . . .
H30 H 0.521658 0.250714 0.149647 0.147 Uiso 1 1 calc R U . . .
C31 C 0.52207(15) 0.19645(19) 0.21175(13) 0.1331(12) Uani 1 1 d . . . . .
H31 H 0.577355 0.194451 0.220471 0.160 Uiso 1 1 calc R U . . .
C32 C 0.47483(12) 0.16550(15) 0.24217(10) 0.1086(8) Uani 1 1 d . . . . .
H32 H 0.498466 0.142313 0.270861 0.130 Uiso 1 1 calc R U . . .
C33 C 0.36871(10) 0.15145(9) 0.31617(7) 0.0651(4) Uani 1 1 d . . . . .
C34 C 0.39583(12) 0.21286(10) 0.33489(8) 0.0825(5) Uani 1 1 d . . . . .
H34 H 0.398262 0.248754 0.313034 0.099 Uiso 1 1 calc R U . . .
C35 C 0.41949(14) 0.22110(14) 0.38632(10) 0.1052(8) Uani 1 1 d . . . . .
H35 H 0.439270 0.262431 0.398705 0.126 Uiso 1 1 calc R U . . .
C36 C 0.41442(15) 0.17019(18) 0.41899(10) 0.1172(9) Uani 1 1 d . . . . .
H36 H 0.429720 0.176656 0.453574 0.141 Uiso 1 1 calc R U . . .
C37 C 0.38705(19) 0.11015(17) 0.40099(10) 0.1295(11) Uani 1 1 d . . . . .
H37 H 0.382860 0.075124 0.423312 0.155 Uiso 1 1 calc R U . . .
C38 C 0.36499(15) 0.09994(12) 0.34942(8) 0.1002(7) Uani 1 1 d . . . . .
H38 H 0.347571 0.057828 0.337376 0.120 Uiso 1 1 calc R U . . .
C39 C -0.17302(8) 0.22289(7) 0.12796(5) 0.0511(3) Uani 1 1 d . . . . .
H39A H -0.221441 0.249481 0.124826 0.061 Uiso 1 1 calc R U . . .
H39B H -0.132035 0.246488 0.150815 0.061 Uiso 1 1 calc R U . . .
C40 C -0.14719(9) 0.21926(8) 0.07629(6) 0.0581(4) Uani 1 1 d . . . . .
H40A H -0.095701 0.197082 0.079819 0.070 Uiso 1 1 calc R U . . .
H40B H -0.185277 0.192016 0.054078 0.070 Uiso 1 1 calc R U . . .
C41 C -0.14087(9) 0.28720(8) 0.05192(6) 0.0596(4) Uani 1 1 d . . . . .
H41A H -0.192034 0.309771 0.049107 0.071 Uiso 1 1 calc R U . . .
H41B H -0.101921 0.314073 0.073812 0.071 Uiso 1 1 calc R U . . .
C42 C -0.11694(10) 0.28372(8) 0.00007(6) 0.0653(4) Uani 1 1 d . . . . .
H42A H -0.155378 0.256107 -0.021565 0.078 Uiso 1 1 calc R U . . .
H42B H -0.065386 0.261752 0.003059 0.078 Uiso 1 1 calc R U . . .
C43 C -0.11173(12) 0.35143(9) -0.02520(7) 0.0751(5) Uani 1 1 d . . . . .
H43A H -0.163663 0.372903 -0.029109 0.090 Uiso 1 1 calc R U . . .
H43B H -0.074345 0.379518 -0.003203 0.090 Uiso 1 1 calc R U . . .
C44 C -0.08056(15) 0.41414(13) -0.10250(10) 0.1089(8) Uani 1 1 d . . . . .
H44A H -0.044204 0.443063 -0.080519 0.131 Uiso 1 1 calc R U . . .
H44B H -0.132854 0.435063 -0.107371 0.131 Uiso 1 1 calc R U . . .
C45 C -0.08551(13) 0.34750(11) -0.07658(8) 0.0869(6) Uani 1 1 d . . . . .
H45A H -0.033471 0.326201 -0.072521 0.104 Uiso 1 1 calc R U . . .
H45B H -0.122677 0.318991 -0.098370 0.104 Uiso 1 1 calc R U . . .
C46 C -0.05247(18) 0.40930(17) -0.15347(11) 0.1372(11) Uani 1 1 d . . . . .
H46A H -0.088932 0.381842 -0.175883 0.206 Uiso 1 1 calc R U . . .
H46B H -0.000162 0.389613 -0.148984 0.206 Uiso 1 1 calc R U . . .
H46C H -0.050595 0.453378 -0.167653 0.206 Uiso 1 1 calc R U . . .
C47 C -0.21739(9) 0.16794(7) 0.20317(5) 0.0532(3) Uani 1 1 d . . . . .
H47A H -0.174830 0.190229 0.225703 0.064 Uiso 1 1 calc R U . . .
H47B H -0.262428 0.198506 0.197275 0.064 Uiso 1 1 calc R U . . .
C48 C -0.24207(11) 0.10609(8) 0.22961(6) 0.0642(4) Uani 1 1 d . . . . .
H48A H -0.284471 0.083530 0.207128 0.077 Uiso 1 1 calc R U . . .
H48B H -0.196967 0.075626 0.235955 0.077 Uiso 1 1 calc R U . . .
C49 C -0.27057(11) 0.12030(9) 0.27910(6) 0.0695(4) Uani 1 1 d . . . . .
H49A H -0.227372 0.140861 0.302234 0.083 Uiso 1 1 calc R U . . .
H49B H -0.314161 0.152289 0.273106 0.083 Uiso 1 1 calc R U . . .
C50 C -0.29837(14) 0.05866(10) 0.30367(7) 0.0869(6) Uani 1 1 d . . . . .
H50A H -0.341199 0.038085 0.280252 0.104 Uiso 1 1 calc R U . . .
H50B H -0.254595 0.026832 0.309503 0.104 Uiso 1 1 calc R U . . .
C51 C -0.32733(18) 0.07069(14) 0.35267(9) 0.1138(9) Uani 1 1 d . . . . .
H51A H -0.379940 0.091048 0.346642 0.137 Uiso 0.55 1 calc R U P A 1
H51B H -0.291147 0.100510 0.373952 0.137 Uiso 0.55 1 calc R U P A 1
H51C H -0.281021 0.083928 0.376869 0.137 Uiso 0.45 1 calc R U P B 2
H51D H -0.362072 0.109582 0.347562 0.137 Uiso 0.45 1 calc R U P B 2
C52 C -0.3307(4) -0.0018(4) 0.3798(3) 0.1073(19) Uani 0.55 1 d . U P C 1
H52A H -0.369226 -0.030242 0.358981 0.129 Uiso 0.55 1 calc R U P C 1
H52B H -0.278850 -0.023195 0.383020 0.129 Uiso 0.55 1 calc R U P C 1
C53 C -0.3536(5) 0.0053(4) 0.43055(19) 0.154(2) Uani 0.6 1 d . U P C 1
H53C H -0.314096 0.033032 0.451288 0.184 Uiso 0.6 1 calc R U P C 1
H53D H -0.404383 0.028560 0.427083 0.184 Uiso 0.6 1 calc R U P C 1
C54 C -0.3602(8) -0.0561(7) 0.4558(4) 0.191(6) Uani 0.6 1 d . . P C 1
H54D H -0.384554 -0.089067 0.432073 0.287 Uiso 0.6 1 calc R U P C 1
H54E H -0.392505 -0.049853 0.481671 0.287 Uiso 0.6 1 calc R U P C 1
H54F H -0.307994 -0.071213 0.470964 0.287 Uiso 0.6 1 calc R U P C 1
C52B C -0.3696(5) 0.0199(4) 0.3778(3) 0.115(2) Uani 0.45 1 d . U P C 2
H52C H -0.404494 -0.006450 0.352985 0.138 Uiso 0.45 1 calc R U P C 2
H52D H -0.401696 0.041247 0.400078 0.138 Uiso 0.45 1 calc R U P C 2
C53B C -0.3080(7) -0.0234(6) 0.4072(5) 0.163(4) Uani 0.4 1 d . U P C 2
H53A H -0.274992 0.005117 0.431473 0.196 Uiso 0.4 1 calc R U P C 2
H53B H -0.274151 -0.039691 0.383959 0.196 Uiso 0.4 1 calc R U P C 2
C54B C -0.3336(13) -0.0874(10) 0.4376(8) 0.210(10) Uani 0.4 1 d . . P C 2
H54A H -0.383576 -0.104761 0.420515 0.315 Uiso 0.4 1 calc R U P C 2
H54B H -0.339110 -0.074114 0.471269 0.315 Uiso 0.4 1 calc R U P C 2
H54C H -0.293320 -0.121529 0.439190 0.315 Uiso 0.4 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C20 1.138(2) . ?
N2 C24 1.420(2) . ?
N2 C27 1.415(2) . ?
N2 C33 1.421(2) . ?
C1 C2 1.5241(19) . ?
C1 C5 1.5314(18) . ?
C1 C39 1.544(2) . ?
C1 C47 1.5477(19) . ?
C2 C3 1.4027(19) . ?
C2 C13 1.3780(19) . ?
C3 C4 1.4621(19) . ?
C3 C10 1.383(2) . ?
C4 C5 1.3986(19) . ?
C4 C9 1.387(2) . ?
C5 C6 1.3812(19) . ?
C6 H6 0.9300 . ?
C6 C7 1.4034(19) . ?
C7 C8 1.400(2) . ?
C7 C21 1.481(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.378(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(2) . ?
C12 C13 1.4029(19) . ?
C12 C14 1.479(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(2) . ?
C14 C19 1.390(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(2) . ?
C17 C18 1.391(2) . ?
C17 C20 1.437(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(2) . ?
C19 H19 0.9300 . ?
C21 C22 1.395(2) . ?
C21 C26 1.392(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(2) . ?
C24 C25 1.391(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(3) . ?
C27 C32 1.386(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.378(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.366(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.347(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.380(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.373(3) . ?
C33 C38 1.368(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.353(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.344(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.387(3) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.522(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.515(2) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.513(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.519(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C45 1.518(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.508(3) . ?
C44 C46 1.523(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.515(2) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.513(2) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.506(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.496(3) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C51 H51D 0.9700 . ?
C51 C52 1.623(8) . ?
C51 C52B 1.467(8) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.481(8) . ?
C53 H53C 0.9700 . ?
C53 H53D 0.9700 . ?
C53 C54 1.413(12) . ?
C54 H54D 0.9600 . ?
C54 H54E 0.9600 . ?
C54 H54F 0.9600 . ?
C52B H52C 0.9700 . ?
C52B H52D 0.9700 . ?
C52B C53B 1.479(12) . ?
C53B H53A 0.9700 . ?
C53B H53B 0.9700 . ?
C53B C54B 1.61(2) . ?
C54B H54A 0.9600 . ?
C54B H54B 0.9600 . ?
C54B H54C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 N2 C33 118.77(14) . . ?
C27 N2 C24 120.34(14) . . ?
C27 N2 C33 117.95(14) . . ?
C2 C1 C5 101.01(11) . . ?
C2 C1 C39 110.88(11) . . ?
C2 C1 C47 111.92(11) . . ?
C5 C1 C39 112.26(11) . . ?
C5 C1 C47 111.60(11) . . ?
C39 C1 C47 109.03(11) . . ?
C3 C2 C1 110.86(12) . . ?
C13 C2 C1 128.75(12) . . ?
C13 C2 C3 120.29(13) . . ?
C2 C3 C4 108.61(12) . . ?
C10 C3 C2 120.30(13) . . ?
C10 C3 C4 130.93(13) . . ?
C5 C4 C3 108.65(12) . . ?
C9 C4 C3 131.01(13) . . ?
C9 C4 C5 120.30(13) . . ?
C4 C5 C1 110.78(12) . . ?
C6 C5 C1 129.08(12) . . ?
C6 C5 C4 120.09(12) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.24(13) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C21 121.04(13) . . ?
C8 C7 C6 118.40(13) . . ?
C8 C7 C21 120.48(13) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.63(13) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 H9 120.4 . . ?
C8 C9 C4 119.21(14) . . ?
C8 C9 H9 120.4 . . ?
C3 C10 H10 120.5 . . ?
C11 C10 C3 118.97(13) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.87(13) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 118.62(13) . . ?
C11 C12 C14 120.68(13) . . ?
C13 C12 C14 120.68(13) . . ?
C2 C13 C12 119.90(13) . . ?
C2 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C12 120.75(13) . . ?
C19 C14 C12 121.52(13) . . ?
C19 C14 C15 117.71(14) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.14(14) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.19(15) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 119.64(15) . . ?
C16 C17 C20 120.27(15) . . ?
C18 C17 C20 120.08(16) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.59(15) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 H19 119.1 . . ?
C18 C19 C14 121.72(14) . . ?
C18 C19 H19 119.1 . . ?
N1 C20 C17 178.8(2) . . ?
C22 C21 C7 120.59(13) . . ?
C26 C21 C7 122.41(13) . . ?
C26 C21 C22 116.95(13) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.73(14) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.76(14) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 N2 120.48(14) . . ?
C23 C24 C25 118.26(14) . . ?
C25 C24 N2 121.26(14) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.68(15) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 119.2 . . ?
C25 C26 C21 121.57(14) . . ?
C25 C26 H26 119.2 . . ?
C28 C27 N2 122.26(16) . . ?
C28 C27 C32 118.07(19) . . ?
C32 C27 N2 119.64(19) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(2) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 120.9(2) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.3(3) . . ?
C31 C32 H32 119.8 . . ?
C34 C33 N2 121.44(17) . . ?
C38 C33 N2 119.92(17) . . ?
C38 C33 C34 118.63(18) . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.7(2) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(2) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.3(2) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(3) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 120.4(2) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C1 C39 H39A 108.3 . . ?
C1 C39 H39B 108.3 . . ?
H39A C39 H39B 107.4 . . ?
C40 C39 C1 115.89(11) . . ?
C40 C39 H39A 108.3 . . ?
C40 C39 H39B 108.3 . . ?
C39 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 C39 113.68(12) . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C40 C41 H41A 108.8 . . ?
C40 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 C40 113.84(13) . . ?
C42 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C41 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
C41 C42 C43 114.42(14) . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
C42 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C45 C43 C42 113.98(16) . . ?
C45 C43 H43A 108.8 . . ?
C45 C43 H43B 108.8 . . ?
H44A C44 H44B 107.6 . . ?
C45 C44 H44A 108.7 . . ?
C45 C44 H44B 108.7 . . ?
C45 C44 C46 114.0(2) . . ?
C46 C44 H44A 108.7 . . ?
C46 C44 H44B 108.7 . . ?
C43 C45 H45A 108.6 . . ?
C43 C45 H45B 108.6 . . ?
C44 C45 C43 114.8(2) . . ?
C44 C45 H45A 108.6 . . ?
C44 C45 H45B 108.6 . . ?
H45A C45 H45B 107.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C1 C47 H47A 108.4 . . ?
C1 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
C48 C47 C1 115.41(12) . . ?
C48 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
C47 C48 H48A 108.7 . . ?
C47 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
C49 C48 C47 114.30(14) . . ?
C49 C48 H48A 108.7 . . ?
C49 C48 H48B 108.7 . . ?
C48 C49 H49A 108.9 . . ?
C48 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 C48 113.57(15) . . ?
C50 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
C49 C50 H50A 108.5 . . ?
C49 C50 H50B 108.5 . . ?
H50A C50 H50B 107.5 . . ?
C51 C50 C49 115.19(18) . . ?
C51 C50 H50A 108.5 . . ?
C51 C50 H50B 108.5 . . ?
C50 C51 H51A 110.3 . . ?
C50 C51 H51B 110.3 . . ?
C50 C51 H51C 106.5 . . ?
C50 C51 H51D 106.5 . . ?
C50 C51 C52 107.0(3) . . ?
H51A C51 H51B 108.6 . . ?
H51C C51 H51D 106.5 . . ?
C52 C51 H51A 110.3 . . ?
C52 C51 H51B 110.3 . . ?
C52B C51 C50 123.3(4) . . ?
C52B C51 H51C 106.5 . . ?
C52B C51 H51D 106.5 . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 C51 111.2(6) . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C52 C53 H53C 108.7 . . ?
C52 C53 H53D 108.7 . . ?
H53C C53 H53D 107.6 . . ?
C54 C53 C52 114.3(8) . . ?
C54 C53 H53C 108.7 . . ?
C54 C53 H53D 108.7 . . ?
C53 C54 H54D 109.5 . . ?
C53 C54 H54E 109.5 . . ?
C53 C54 H54F 109.5 . . ?
H54D C54 H54E 109.5 . . ?
H54D C54 H54F 109.5 . . ?
H54E C54 H54F 109.5 . . ?
C51 C52B H52C 110.3 . . ?
C51 C52B H52D 110.3 . . ?
C51 C52B C53B 106.9(7) . . ?
H52C C52B H52D 108.6 . . ?
C53B C52B H52C 110.3 . . ?
C53B C52B H52D 110.3 . . ?
C52B C53B H53A 107.2 . . ?
C52B C53B H53B 107.2 . . ?
C52B C53B C54B 120.4(11) . . ?
H53A C53B H53B 106.9 . . ?
C54B C53B H53A 107.2 . . ?
C54B C53B H53B 107.2 . . ?
C53B C54B H54A 109.5 . . ?
C53B C54B H54B 109.5 . . ?
C53B C54B H54C 109.5 . . ?
H54A C54B H54B 109.5 . . ?
H54A C54B H54C 109.5 . . ?
H54B C54B H54C 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
N2 C24 C25 C26 177.61(15) . . . . ?
N2 C27 C28 C29 176.25(18) . . . . ?
N2 C27 C32 C31 -175.8(2) . . . . ?
N2 C33 C34 C35 -179.23(19) . . . . ?
N2 C33 C38 C37 -179.0(2) . . . . ?
C1 C2 C3 C4 1.19(15) . . . . ?
C1 C2 C3 C10 -174.84(12) . . . . ?
C1 C2 C13 C12 173.30(13) . . . . ?
C1 C5 C6 C7 -177.31(13) . . . . ?
C1 C39 C40 C41 174.11(12) . . . . ?
C1 C47 C48 C49 -179.51(13) . . . . ?
C2 C1 C5 C4 -2.33(14) . . . . ?
C2 C1 C5 C6 175.12(14) . . . . ?
C2 C1 C39 C40 -54.11(16) . . . . ?
C2 C1 C47 C48 51.95(17) . . . . ?
C2 C3 C4 C5 -2.71(15) . . . . ?
C2 C3 C4 C9 179.87(14) . . . . ?
C2 C3 C10 C11 0.3(2) . . . . ?
C3 C2 C13 C12 -2.7(2) . . . . ?
C3 C4 C5 C1 3.17(15) . . . . ?
C3 C4 C5 C6 -174.54(12) . . . . ?
C3 C4 C9 C8 173.86(14) . . . . ?
C3 C10 C11 C12 -1.4(2) . . . . ?
C4 C3 C10 C11 -174.75(14) . . . . ?
C4 C5 C6 C7 -0.1(2) . . . . ?
C5 C1 C2 C3 0.62(14) . . . . ?
C5 C1 C2 C13 -175.64(13) . . . . ?
C5 C1 C39 C40 58.04(16) . . . . ?
C5 C1 C47 C48 -60.42(16) . . . . ?
C5 C4 C9 C8 -3.3(2) . . . . ?
C5 C6 C7 C8 -2.8(2) . . . . ?
C5 C6 C7 C21 173.83(13) . . . . ?
C6 C7 C8 C9 2.7(2) . . . . ?
C6 C7 C21 C22 -139.71(15) . . . . ?
C6 C7 C21 C26 37.5(2) . . . . ?
C7 C8 C9 C4 0.3(2) . . . . ?
C7 C21 C22 C23 176.06(14) . . . . ?
C7 C21 C26 C25 -175.75(14) . . . . ?
C8 C7 C21 C22 36.9(2) . . . . ?
C8 C7 C21 C26 -145.91(15) . . . . ?
C9 C4 C5 C1 -179.08(12) . . . . ?
C9 C4 C5 C6 3.2(2) . . . . ?
C10 C3 C4 C5 172.75(14) . . . . ?
C10 C3 C4 C9 -4.7(3) . . . . ?
C10 C11 C12 C13 0.6(2) . . . . ?
C10 C11 C12 C14 178.84(13) . . . . ?
C11 C12 C13 C2 1.5(2) . . . . ?
C11 C12 C14 C15 -38.7(2) . . . . ?
C11 C12 C14 C19 142.87(15) . . . . ?
C12 C14 C15 C16 -178.03(14) . . . . ?
C12 C14 C19 C18 178.49(14) . . . . ?
C13 C2 C3 C4 177.81(12) . . . . ?
C13 C2 C3 C10 1.8(2) . . . . ?
C13 C12 C14 C15 139.56(14) . . . . ?
C13 C12 C14 C19 -38.9(2) . . . . ?
C14 C12 C13 C2 -176.78(12) . . . . ?
C14 C15 C16 C17 -0.3(2) . . . . ?
C15 C14 C19 C18 0.0(2) . . . . ?
C15 C16 C17 C18 -0.4(2) . . . . ?
C15 C16 C17 C20 -179.29(16) . . . . ?
C16 C17 C18 C19 0.8(2) . . . . ?
C17 C18 C19 C14 -0.6(3) . . . . ?
C19 C14 C15 C16 0.5(2) . . . . ?
C20 C17 C18 C19 179.75(16) . . . . ?
C21 C7 C8 C9 -173.94(14) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C22 C21 C26 C25 1.6(2) . . . . ?
C22 C23 C24 N2 -177.35(15) . . . . ?
C22 C23 C24 C25 2.5(3) . . . . ?
C23 C24 C25 C26 -2.2(3) . . . . ?
C24 N2 C27 C28 24.7(3) . . . . ?
C24 N2 C27 C32 -157.41(19) . . . . ?
C24 N2 C33 C34 -118.47(19) . . . . ?
C24 N2 C33 C38 61.5(2) . . . . ?
C24 C25 C26 C21 0.2(3) . . . . ?
C26 C21 C22 C23 -1.3(2) . . . . ?
C27 N2 C24 C23 49.1(2) . . . . ?
C27 N2 C24 C25 -130.66(18) . . . . ?
C27 N2 C33 C34 42.2(2) . . . . ?
C27 N2 C33 C38 -137.8(2) . . . . ?
C27 C28 C29 C30 -0.1(3) . . . . ?
C28 C27 C32 C31 2.2(4) . . . . ?
C28 C29 C30 C31 1.4(4) . . . . ?
C29 C30 C31 C32 -0.9(5) . . . . ?
C30 C31 C32 C27 -1.0(5) . . . . ?
C32 C27 C28 C29 -1.7(3) . . . . ?
C33 N2 C24 C23 -150.66(16) . . . . ?
C33 N2 C24 C25 29.5(2) . . . . ?
C33 N2 C27 C28 -135.70(18) . . . . ?
C33 N2 C27 C32 42.2(3) . . . . ?
C33 C34 C35 C36 -1.9(4) . . . . ?
C34 C33 C38 C37 1.0(4) . . . . ?
C34 C35 C36 C37 1.1(4) . . . . ?
C35 C36 C37 C38 0.7(5) . . . . ?
C36 C37 C38 C33 -1.8(5) . . . . ?
C38 C33 C34 C35 0.8(3) . . . . ?
C39 C1 C2 C3 119.79(12) . . . . ?
C39 C1 C2 C13 -56.48(18) . . . . ?
C39 C1 C5 C4 -120.49(13) . . . . ?
C39 C1 C5 C6 56.96(18) . . . . ?
C39 C1 C47 C48 174.99(13) . . . . ?
C39 C40 C41 C42 -178.75(13) . . . . ?
C40 C41 C42 C43 179.02(15) . . . . ?
C41 C42 C43 C45 178.44(16) . . . . ?
C42 C43 C45 C44 179.56(18) . . . . ?
C46 C44 C45 C43 178.8(2) . . . . ?
C47 C1 C2 C3 -118.23(13) . . . . ?
C47 C1 C2 C13 65.51(18) . . . . ?
C47 C1 C5 C4 116.75(13) . . . . ?
C47 C1 C5 C6 -65.80(18) . . . . ?
C47 C1 C39 C40 -177.76(12) . . . . ?
C47 C48 C49 C50 177.37(16) . . . . ?
C48 C49 C50 C51 -179.8(2) . . . . ?
C49 C50 C51 C52 -164.7(3) . . . . ?
C49 C50 C51 C52B 168.9(5) . . . . ?
C50 C51 C52 C53 176.1(5) . . . . ?
C50 C51 C52B C53B 83.4(9) . . . . ?
C51 C52 C53 C54 178.1(7) . . . . ?
C51 C52B C53B C54B -176.9(12) . . . . ?

_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 1.476
_oxdiff_exptl_absorpt_empirical_full_min 0.612
