# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_DiICzMes4
_database_code_depnum_ccdc_archive 'CCDC 2104486'
loop_
_audit_author_name
_audit_author_address
'ALEXANDRA MARTHA ZOYA Slawin' 'University of St Andrews'
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2021-12-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_DIFMN02_DiICzMes4           
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: Poor crystal, many attempts, best result presented. Overall
 conformation and packing conclusions can be drawn but no fine detail.
;
_vrf_SHFSU01_DiICzMes4           
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.10
RESPONSE:Poor crystal, many attempts, best result presented. Overall
 conformation and packing conclusions can be drawn but no fine detail.
Refinement unstable
;
_vrf_PLAT084_DiICzMes4           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.53 Report
RESPONSE: Poor crystal, many attempts, best result presented. Overall 
conformation and packing conclusions can be drawn but no fine detail.
;
_vrf_PLAT097_DiICzMes4           
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.66 eA-3  
RESPONSE: Poor crystal, many attempts, best result presented. Overall 
conformation and packing conclusions can be drawn but no fine detail.
;
_vrf_PLAT214_DiICzMes4           
;
PROBLEM: Atom C39       (Anion/Solvent) ADP max/min Ratio        7.8 prolat
RESPONSE:Poor crystal, many attempts, best result presented. Overall
 conformation and packing conclusions can be drawn but no fine detail.
;
_vrf_PLAT430_DiICzMes4           
;
PROBLEM: Short Inter D...A Contact  O82      ..O82      .       2.27 Ang.  
RESPONSE: Poor crystal, many attempts, best result presented. Overall
 conformation and packing conclusions can be drawn but no fine detail.
;
_vrf_PLAT934_DiICzMes4           
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..        137 Check 
RESPONSE: Poor crystal, many attempts, best result presented. Overall
 conformation and packing conclusions can be drawn but no fine detail.
;
_vrf_PLAT939_DiICzMes4           
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S .     939.87 Check 
RESPONSE: Poor crystal, many attempts, best result presented. Overall
 conformation and packing conclusions can be drawn but no fine detail.
;
_vrf_PLAT080_DiICzMes4           
;
PROBLEM: Maximum Shift/Error ............................       0.17 Why ? 
RESPONSE: Poor crystal, many attempts, best result presented. Overall
 conformation and packing conclusions can be drawn but no fine detail.
;
_vrf_PLAT098_DiICzMes4           
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -0.84 eA-3  
RESPONSE: Poor crystal, many attempts, best result presented. Overall
 conformation and packing conclusions can be drawn but no fine detail.
;
_vrf_PLAT213_DiICzMes4           
;
PROBLEM: Atom C70             has ADP max/min Ratio .....        4.1 prolat
RESPONSE: Poor crystal, many attempts, best result presented. Overall
 conformation and packing conclusions can be drawn but no fine detail.
;
_vrf_PLAT220_DiICzMes4           
;
PROBLEM: NonSolvent   Resd 2  C   Ueq(max)/Ueq(min) Range        6.4 Ratio 
RESPONSE:Poor crystal, many attempts, best result presented. Overall
 conformation and packing conclusions can be drawn but no fine detail.
;
_vrf_PLAT230_DiICzMes4           
;
PROBLEM: Hirshfeld Test Diff for    C17      --C18      .       12.5 s.u.  
RESPONSE: Poor crystal, many attempts, best result presented. Overall
 conformation and packing conclusions can be drawn but no fine detail.
;
_vrf_PLAT250_DiICzMes4           
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        5.1 Note  
RESPONSE: Poor crystal, many attempts, best result presented. Overall
 conformation and packing conclusions can be drawn but no fine detail.
;
_vrf_PLAT601_DiICzMes4           
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        137 Ang**3
RESPONSE: Poor crystal, many attempts, best result presented. Overall
 conformation and packing conclusions can be drawn but no fine detail.
;
# end Validation Reply Form





_audit_creation_date             2020-08-14
_audit_creation_method           'by CrystalStructure 4.3'


_chemical_formula_sum            'C75 H67 N2 O'
_chemical_formula_moiety         'C75 H67 N2 O'
_chemical_formula_weight         1012.37
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.33760(16)
_cell_length_b                   15.89840(19)
_cell_length_c                   16.7118(2)
_cell_angle_alpha                86.2207(10)
_cell_angle_beta                 87.3777(10)
_cell_angle_gamma                69.0861(11)
_cell_volume                     3302.08(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26863
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      75.21
_cell_measurement_temperature    125
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.018
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1078.00
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.8d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  0.978

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      125
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            37140
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_av_R_equivalents  0.0122
_diffrn_reflns_theta_max         75.525
_diffrn_reflns_theta_min         2.651
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             12877
_reflns_number_gt                12160
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.1510
_refine_ls_wR_factor_ref         0.5275
_refine_ls_wR_factor_gt          0.5146
_refine_ls_number_restraints     12
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12877
_refine_ls_number_parameters     728
_refine_ls_goodness_of_fit_ref   2.941
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.170
_refine_diff_density_max         1.66
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.028(5)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
O81 O 1.3092(9) 0.7478(8) 1.0206(7) 0.130(3) Uani 0.5 1 d . U P . .
O82 O 0.4417(13) 0.5725(10) -0.0025(10) 0.168(5) Uani 0.5 1 d . U P . .
N1 N 0.63328(17) 0.8965(2) 0.88408(14) 0.0549(8) Uani 1 1 d . . . . .
N41 N 0.59285(15) 0.85748(12) 0.40206(11) 0.0293(5) Uani 1 1 d . . . . .
C2 C 0.7031(2) 0.8309(2) 0.93098(17) 0.0508(8) Uani 1 1 d . . . . .
C3 C 0.68167(19) 0.8389(2) 1.01264(15) 0.0498(8) Uani 1 1 d . . . . .
C4 C 0.7580(2) 0.7742(2) 1.06156(16) 0.0457(7) Uani 1 1 d . . . . .
H4 H 0.748942 0.773425 1.118280 0.055 Uiso 1 1 calc R U . . .
C5 C 0.8482(2) 0.71064(19) 1.02508(15) 0.0410(7) Uani 1 1 d . . . . .
C6 C 0.8647(2) 0.70824(19) 0.94031(16) 0.0411(7) Uani 1 1 d . . . . .
H6 H 0.926389 0.664463 0.917610 0.049 Uiso 1 1 calc R U . . .
C7 C 0.78871(18) 0.7713(2) 0.89115(15) 0.0415(7) Uani 1 1 d . . . . .
C8 C 0.76954(19) 0.8045(2) 0.80705(16) 0.0428(7) Uani 1 1 d . . . . .
C9 C 0.82343(19) 0.77587(19) 0.73581(15) 0.0389(6) Uani 1 1 d . . . . .
H9 H 0.887634 0.724403 0.735900 0.047 Uiso 1 1 calc R U . . .
C10 C 0.78380(19) 0.82239(19) 0.66372(15) 0.0388(6) Uani 1 1 d . . . . .
C11 C 0.6887(2) 0.8987(2) 0.66340(16) 0.0465(7) Uani 1 1 d . . . . .
H11 H 0.662176 0.929862 0.613877 0.056 Uiso 1 1 calc R U . . .
C12 C 0.6323(2) 0.9296(3) 0.73503(18) 0.0545(9) Uani 1 1 d . . . . .
H12 H 0.568305 0.981226 0.734834 0.065 Uiso 1 1 calc R U . . .
C13 C 0.67284(19) 0.8827(2) 0.80546(17) 0.0497(8) Uani 1 1 d . . . . .
C14 C 0.9285(2) 0.64574(18) 1.07931(14) 0.0409(7) Uani 1 1 d . . . . .
C15 C 1.0077(2) 0.6711(2) 1.11229(16) 0.0469(7) Uani 1 1 d . . . . .
C16 C 1.0763(4) 0.6112(2) 1.1673(2) 0.0698(12) Uani 1 1 d . . . . .
H16 H 1.131133 0.627055 1.189240 0.084 Uiso 1 1 calc R U . . .
C17 C 1.0673(5) 0.5281(3) 1.1913(2) 0.0818(16) Uani 1 1 d . . . . .
C18 C 0.9910(5) 0.5044(2) 1.1577(2) 0.090(2) Uani 1 1 d . . . . .
H18 H 0.985317 0.447671 1.173017 0.108 Uiso 1 1 calc R U . . .
C19 C 0.9208(3) 0.5613(2) 1.1013(2) 0.0643(10) Uani 1 1 d . . . . .
C20 C 1.0183(2) 0.7596(2) 1.0879(2) 0.0513(8) Uani 1 1 d . . . . .
H20A H 1.060268 0.754292 1.037619 0.062 Uiso 1 1 calc R U . . .
H20B H 1.054752 0.777161 1.129914 0.062 Uiso 1 1 calc R U . . .
H20C H 0.946778 0.805536 1.080298 0.062 Uiso 1 1 calc R U . . .
C21 C 1.1411(7) 0.4652(3) 1.2522(3) 0.144(4) Uani 1 1 d . . . . .
H21A H 1.208870 0.430147 1.225686 0.173 Uiso 1 1 calc R U . . .
H21B H 1.107258 0.424109 1.277152 0.173 Uiso 1 1 calc R U . . .
H21C H 1.155271 0.500194 1.293541 0.173 Uiso 1 1 calc R U . . .
C22 C 0.8424(4) 0.5298(3) 1.0646(4) 0.102(2) Uani 1 1 d . . . . .
H22A H 0.854352 0.529223 1.006351 0.123 Uiso 1 1 calc R U . . .
H22B H 0.769369 0.570535 1.077067 0.123 Uiso 1 1 calc R U . . .
H22C H 0.851587 0.468736 1.086261 0.123 Uiso 1 1 calc R U . . .
C23 C 0.84012(18) 0.78607(17) 0.58674(14) 0.0353(6) Uani 1 1 d . . . . .
C24 C 0.9252(2) 0.81211(18) 0.55618(15) 0.0399(6) Uani 1 1 d . . . . .
C25 C 0.9822(2) 0.77083(18) 0.48817(16) 0.0413(7) Uani 1 1 d . . . . .
H25 H 1.041537 0.786193 0.467985 0.050 Uiso 1 1 calc R U . . .
C26 C 0.9540(2) 0.70785(18) 0.44942(14) 0.0400(6) Uani 1 1 d . . . . .
C27 C 0.8684(2) 0.68483(17) 0.48017(14) 0.0377(6) Uani 1 1 d . . . . .
H27 H 0.848389 0.642274 0.453786 0.045 Uiso 1 1 calc R U . . .
C28 C 0.81110(19) 0.72238(16) 0.54859(13) 0.0335(6) Uani 1 1 d . . . . .
C29 C 0.9558(3) 0.8828(3) 0.5929(2) 0.0578(8) Uani 1 1 d . . . . .
H29A H 0.896630 0.941002 0.587772 0.069 Uiso 1 1 calc R U . . .
H29B H 1.020083 0.887586 0.565257 0.069 Uiso 1 1 calc R U . . .
H29C H 0.970678 0.866084 0.649841 0.069 Uiso 1 1 calc R U . . .
C30 C 1.0167(3) 0.6640(2) 0.37694(19) 0.0553(8) Uani 1 1 d . . . . .
H30A H 0.968916 0.677222 0.331281 0.066 Uiso 1 1 calc R U . . .
H30B H 1.047596 0.598620 0.388035 0.066 Uiso 1 1 calc R U . . .
H30C H 1.074513 0.687541 0.364207 0.066 Uiso 1 1 calc R U . . .
C31 C 0.7203(2) 0.6948(2) 0.58165(15) 0.0419(7) Uani 1 1 d . . . . .
H31A H 0.726971 0.636662 0.561059 0.050 Uiso 1 1 calc R U . . .
H31B H 0.651821 0.740482 0.565123 0.050 Uiso 1 1 calc R U . . .
H31C H 0.722661 0.689202 0.640339 0.050 Uiso 1 1 calc R U . . .
C32 C 0.5593(2) 0.9570(3) 0.93585(17) 0.0572(10) Uani 1 1 d . . . . .
C33 C 0.4740(2) 1.0344(3) 0.91768(17) 0.0584(10) Uani 1 1 d . . . . .
H33 H 0.456964 1.056220 0.863847 0.070 Uiso 1 1 calc R U . . .
C34 C 0.4139(2) 1.0793(3) 0.98243(17) 0.0567(10) Uani 1 1 d . . . . .
C35 C 0.2809(5) 0.6904(4) 0.5237(5) 0.224(8) Uani 1 1 d G . . . .
H35 H 0.282838 0.640455 0.558888 0.269 Uiso 1 1 calc R U . . .
C36 C 0.2556(5) 0.7753(5) 0.5536(4) 0.138(3) Uani 1 1 d G . . . .
H36 H 0.240232 0.783309 0.609231 0.166 Uiso 1 1 calc R U . . .
C37 C 0.2527(4) 0.8484(4) 0.5021(5) 0.154(4) Uani 1 1 d G . . . .
H37 H 0.235360 0.906355 0.522512 0.185 Uiso 1 1 calc R U . . .
C38 C 0.2751(4) 0.8366(4) 0.4207(4) 0.234(10) Uani 1 1 d G . . . .
H38 H 0.273095 0.886549 0.385450 0.280 Uiso 1 1 calc R U . . .
C39 C 0.3004(4) 0.7517(5) 0.3908(4) 0.59(4) Uani 1 1 d G . . . .
H39 H 0.315701 0.743696 0.335105 0.711 Uiso 1 1 calc R U . . .
C40 C 0.3033(4) 0.6786(4) 0.4423(6) 0.223(8) Uani 1 1 d G . . . .
H40 H 0.320573 0.620648 0.421823 0.267 Uiso 1 1 calc R U . . .
C42 C 0.65744(18) 0.88987(15) 0.35461(13) 0.0298(6) Uani 1 1 d . . . . .
C43 C 0.65245(17) 0.97518(14) 0.37075(13) 0.0285(6) Uani 1 1 d . . . . .
C44 C 0.72389(18) 1.00670(15) 0.32387(13) 0.0294(6) Uani 1 1 d . . . . .
H44 H 0.724844 1.065484 0.329480 0.035 Uiso 1 1 calc R U . . .
C45 C 0.79410(18) 0.94873(15) 0.26830(13) 0.0310(6) Uani 1 1 d . . . . .
C46 C 0.79653(18) 0.86022(15) 0.25805(13) 0.0303(6) Uani 1 1 d . . . . .
H46 H 0.846394 0.822761 0.221277 0.036 Uiso 1 1 calc R U . . .
C47 C 0.72463(17) 0.82868(14) 0.30272(13) 0.0284(6) Uani 1 1 d . . . . .
C48 C 0.69823(16) 0.74731(14) 0.32084(12) 0.0270(5) Uani 1 1 d . . . . .
C49 C 0.73617(17) 0.66063(15) 0.29181(13) 0.0296(6) Uani 1 1 d . . . . .
H49 H 0.790124 0.645931 0.250604 0.035 Uiso 1 1 calc R U . . .
C50 C 0.69543(18) 0.59629(15) 0.32286(13) 0.0303(6) Uani 1 1 d . . . . .
C51 C 0.61408(18) 0.61882(15) 0.38250(13) 0.0304(6) Uani 1 1 d . . . . .
H51 H 0.585568 0.574456 0.402488 0.036 Uiso 1 1 calc R U . . .
C52 C 0.57376(18) 0.70417(15) 0.41336(13) 0.0304(6) Uani 1 1 d . . . . .
H52 H 0.519411 0.718078 0.454295 0.037 Uiso 1 1 calc R U . . .
C53 C 0.61537(16) 0.76781(14) 0.38251(12) 0.0273(5) Uani 1 1 d . . . . .
C54 C 0.87418(19) 0.97925(15) 0.22103(14) 0.0326(6) Uani 1 1 d . . . . .
C55 C 0.9730(2) 0.96560(19) 0.25456(16) 0.0429(7) Uani 1 1 d . . . . .
C56 C 1.0488(3) 0.9914(3) 0.20953(18) 0.0534(8) Uani 1 1 d . . . . .
H56 H 1.115602 0.983072 0.232766 0.064 Uiso 1 1 calc R U . . .
C57 C 1.0298(3) 1.0290(2) 0.13159(17) 0.0509(8) Uani 1 1 d . . . . .
C58 C 0.9322(3) 1.04212(19) 0.10101(16) 0.0447(7) Uani 1 1 d . . . . .
H58 H 0.917814 1.068061 0.048002 0.054 Uiso 1 1 calc R U . . .
C59 C 0.8515(2) 1.01925(18) 0.14393(15) 0.0387(6) Uani 1 1 d . . . . .
C60 C 0.9992(3) 0.9225(3) 0.3363(2) 0.0651(10) Uani 1 1 d . . . . .
H60A H 0.955940 0.963855 0.376164 0.078 Uiso 1 1 calc R U . . .
H60B H 1.075575 0.908573 0.345707 0.078 Uiso 1 1 calc R U . . .
H60C H 0.983368 0.866739 0.340941 0.078 Uiso 1 1 calc R U . . .
C61 C 1.1144(4) 1.0550(4) 0.0848(2) 0.0821(14) Uani 1 1 d . . . . .
H61A H 1.086246 1.119829 0.070515 0.098 Uiso 1 1 calc R U . . .
H61B H 1.133936 1.021478 0.035835 0.098 Uiso 1 1 calc R U . . .
H61C H 1.177969 1.040575 0.117630 0.098 Uiso 1 1 calc R U . . .
C62 C 0.7454(3) 1.0349(3) 0.1068(2) 0.0672(11) Uani 1 1 d . . . . .
H62A H 0.687259 1.073557 0.140452 0.081 Uiso 1 1 calc R U . . .
H62B H 0.736019 0.977006 0.102427 0.081 Uiso 1 1 calc R U . . .
H62C H 0.743623 1.064439 0.053222 0.081 Uiso 1 1 calc R U . . .
C63 C 0.7347(2) 0.50345(16) 0.29144(15) 0.0362(6) Uani 1 1 d . . . . .
C64 C 0.6782(3) 0.4846(2) 0.23077(18) 0.0570(9) Uani 1 1 d . . . . .
C65 C 0.7164(5) 0.3983(3) 0.2015(2) 0.0880(17) Uani 1 1 d . . . . .
H65 H 0.678845 0.386006 0.159489 0.106 Uiso 1 1 calc R U . . .
C66 C 0.8047(5) 0.3309(3) 0.2303(2) 0.0822(15) Uani 1 1 d . . . . .
C67 C 0.8604(3) 0.3509(2) 0.2922(3) 0.0631(10) Uani 1 1 d . . . . .
H67 H 0.922826 0.305409 0.313169 0.076 Uiso 1 1 calc R U . . .
C68 C 0.8249(2) 0.43639(17) 0.3228(2) 0.0466(7) Uani 1 1 d . . . . .
C69 C 0.5803(5) 0.5559(3) 0.1956(3) 0.0787(13) Uani 1 1 d . . . . .
H69A H 0.599532 0.606534 0.172382 0.094 Uiso 1 1 calc R U . . .
H69B H 0.525127 0.577224 0.237804 0.094 Uiso 1 1 calc R U . . .
H69C H 0.552507 0.530525 0.153618 0.094 Uiso 1 1 calc R U . . .
C70 C 0.8496(10) 0.2368(3) 0.1981(4) 0.166(5) Uani 1 1 d . . . . .
H70A H 0.903812 0.234869 0.155913 0.199 Uiso 1 1 calc R U . . .
H70B H 0.791359 0.222269 0.175898 0.199 Uiso 1 1 calc R U . . .
H70C H 0.882635 0.192637 0.241780 0.199 Uiso 1 1 calc R U . . .
C71 C 0.8857(3) 0.4553(2) 0.3898(4) 0.0804(15) Uani 1 1 d . . . . .
H71A H 0.961770 0.417534 0.385199 0.096 Uiso 1 1 calc R U . . .
H71B H 0.856246 0.441595 0.441720 0.096 Uiso 1 1 calc R U . . .
H71C H 0.878280 0.519011 0.385621 0.096 Uiso 1 1 calc R U . . .
C72 C 0.53984(16) 0.92401(14) 0.45648(13) 0.0268(5) Uani 1 1 d . . . . .
C73 C 0.46649(16) 0.92319(14) 0.51758(12) 0.0260(5) Uani 1 1 d . . . . .
H73 H 0.444845 0.872708 0.528631 0.031 Uiso 1 1 calc R U . . .
C74 C 0.42550(16) 1.00037(14) 0.56252(13) 0.0267(5) Uani 1 1 d . . . . .
C75 C 0.5305(6) 0.6324(4) 0.7108(5) 0.177(10) Uani 0.5 1 d G . P . .
H75 H 0.527211 0.595538 0.669198 0.213 Uiso 0.5 1 calc R U P . .
C76 C 0.4783(5) 0.7252(4) 0.7029(4) 0.101(4) Uani 0.5 1 d G . P . .
H76 H 0.439264 0.751923 0.655967 0.121 Uiso 0.5 1 calc R U P . .
C77 C 0.4831(5) 0.7791(3) 0.7638(5) 0.108(5) Uani 0.5 1 d G . P . .
H77 H 0.447431 0.842608 0.758402 0.129 Uiso 0.5 1 calc R U P . .
C78 C 0.5402(7) 0.7401(5) 0.8325(6) 0.131(6) Uani 0.5 1 d G . P . .
H78 H 0.543546 0.776908 0.874070 0.158 Uiso 0.5 1 calc R U P . .
C79 C 0.5925(6) 0.6472(5) 0.8403(7) 0.150(8) Uani 0.5 1 d G . P . .
H79 H 0.631494 0.620523 0.887303 0.180 Uiso 0.5 1 calc R U P . .
C80 C 0.5876(5) 0.5933(3) 0.7795(7) 0.164(9) Uani 0.5 1 d G . P . .
H80 H 0.623327 0.529836 0.784868 0.197 Uiso 0.5 1 calc R U P . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C2 1.355(4) . ?
N1 C13 1.395(3) . ?
N1 C32 1.415(3) . ?
N41 C42 1.355(3) . ?
N41 C72 1.407(3) . ?
N41 C53 1.406(3) . ?
C2 C7 1.373(3) . ?
C2 C3 1.386(4) . ?
C3 C4 1.407(4) . ?
C3 C34 1.465(4) 2_677 ?
C4 C5 1.409(3) . ?
C5 C6 1.425(4) . ?
C5 C14 1.486(4) . ?
C6 C7 1.397(4) . ?
C7 C8 1.469(4) . ?
C8 C9 1.379(3) . ?
C8 C13 1.436(4) . ?
C9 C10 1.393(4) . ?
C10 C11 1.408(4) . ?
C10 C23 1.501(3) . ?
C11 C12 1.404(4) . ?
C12 C13 1.374(5) . ?
C14 C15 1.402(4) . ?
C14 C19 1.406(4) . ?
C15 C16 1.389(4) . ?
C15 C20 1.493(5) . ?
C16 C17 1.399(7) . ?
C17 C18 1.359(8) . ?
C17 C21 1.504(6) . ?
C18 C19 1.395(7) . ?
C19 C22 1.481(7) . ?
C23 C28 1.403(3) . ?
C23 C24 1.405(4) . ?
C24 C25 1.401(3) . ?
C24 C29 1.500(4) . ?
C25 C26 1.393(4) . ?
C26 C27 1.386(4) . ?
C26 C30 1.502(3) . ?
C27 C28 1.390(3) . ?
C28 C31 1.501(4) . ?
C32 C33 1.372(4) . ?
C32 C34 1.456(4) 2_677 ?
C33 C34 1.391(3) . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C42 C43 1.378(3) . ?
C42 C47 1.385(3) . ?
C43 C44 1.412(3) . ?
C43 C74 1.462(3) 2_676 ?
C44 C45 1.416(3) . ?
C45 C46 1.418(3) . ?
C45 C54 1.497(3) . ?
C46 C47 1.399(3) . ?
C47 C48 1.467(3) . ?
C48 C49 1.399(3) . ?
C48 C53 1.440(3) . ?
C49 C50 1.383(3) . ?
C50 C51 1.403(3) . ?
C50 C63 1.501(3) . ?
C51 C52 1.394(3) . ?
C52 C53 1.380(3) . ?
C54 C55 1.395(4) . ?
C54 C59 1.395(3) . ?
C55 C56 1.394(4) . ?
C55 C60 1.485(4) . ?
C56 C57 1.392(5) . ?
C57 C58 1.360(5) . ?
C57 C61 1.505(4) . ?
C58 C59 1.407(3) . ?
C59 C62 1.503(4) . ?
C63 C68 1.388(4) . ?
C63 C64 1.399(4) . ?
C64 C65 1.395(5) . ?
C64 C69 1.504(6) . ?
C65 C66 1.360(8) . ?
C66 C67 1.417(7) . ?
C66 C70 1.525(5) . ?
C67 C68 1.394(4) . ?
C68 C71 1.516(5) . ?
C72 C73 1.384(3) . ?
C72 C74 1.447(3) 2_676 ?
C73 C74 1.405(3) . ?
C75 C76 1.3900 . ?
C75 C80 1.3900 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
C78 C79 1.3900 . ?
C79 C80 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C13 106.5(2) . . ?
C2 N1 C32 107.2(2) . . ?
C13 N1 C32 145.5(3) . . ?
C42 N41 C72 106.87(18) . . ?
C42 N41 C53 107.09(17) . . ?
C72 N41 C53 145.46(19) . . ?
N1 C2 C7 115.4(3) . . ?
N1 C2 C3 114.5(2) . . ?
C7 C2 C3 129.8(3) . . ?
C2 C3 C4 114.6(2) . . ?
C2 C3 C34 103.9(3) . 2_677 ?
C4 C3 C34 141.2(2) . 2_677 ?
C3 C4 C5 119.0(2) . . ?
C4 C5 C6 122.6(3) . . ?
C4 C5 C14 117.0(2) . . ?
C6 C5 C14 120.4(2) . . ?
C7 C6 C5 118.9(2) . . ?
C2 C7 C6 115.1(2) . . ?
C2 C7 C8 102.7(2) . . ?
C6 C7 C8 141.9(2) . . ?
C9 C8 C13 119.0(3) . . ?
C9 C8 C7 133.5(2) . . ?
C13 C8 C7 107.5(2) . . ?
C8 C9 C10 120.0(2) . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 C23 118.8(2) . . ?
C11 C10 C23 121.0(2) . . ?
C10 C11 C12 121.1(3) . . ?
C13 C12 C11 117.8(3) . . ?
C12 C13 N1 130.2(3) . . ?
C12 C13 C8 122.0(2) . . ?
N1 C13 C8 107.8(3) . . ?
C15 C14 C19 120.2(3) . . ?
C15 C14 C5 119.9(3) . . ?
C19 C14 C5 119.9(3) . . ?
C16 C15 C14 118.2(3) . . ?
C16 C15 C20 121.2(3) . . ?
C14 C15 C20 120.6(2) . . ?
C15 C16 C17 122.1(4) . . ?
C18 C17 C16 118.7(4) . . ?
C18 C17 C21 120.1(6) . . ?
C16 C17 C21 121.1(6) . . ?
C17 C18 C19 121.7(4) . . ?
C18 C19 C14 119.1(4) . . ?
C18 C19 C22 118.9(4) . . ?
C14 C19 C22 121.9(4) . . ?
C28 C23 C24 120.7(2) . . ?
C28 C23 C10 119.4(2) . . ?
C24 C23 C10 119.8(2) . . ?
C25 C24 C23 118.3(2) . . ?
C25 C24 C29 119.3(3) . . ?
C23 C24 C29 122.5(2) . . ?
C26 C25 C24 121.6(2) . . ?
C27 C26 C25 118.7(2) . . ?
C27 C26 C30 120.6(2) . . ?
C25 C26 C30 120.7(3) . . ?
C26 C27 C28 121.7(2) . . ?
C27 C28 C23 118.9(2) . . ?
C27 C28 C31 120.7(2) . . ?
C23 C28 C31 120.4(2) . . ?
C33 C32 N1 129.7(3) . . ?
C33 C32 C34 123.2(2) . 2_677 ?
N1 C32 C34 107.1(3) . 2_677 ?
C32 C33 C34 116.3(3) . . ?
C33 C34 C32 120.4(3) . 2_677 ?
C33 C34 C3 132.3(3) . 2_677 ?
C32 C34 C3 107.2(2) 2_677 2_677 ?
C36 C35 C40 120.0 . . ?
C35 C36 C37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C35 120.0 . . ?
N41 C42 C43 114.80(19) . . ?
N41 C42 C47 114.5(2) . . ?
C43 C42 C47 130.4(2) . . ?
C42 C43 C44 114.51(19) . . ?
C42 C43 C74 103.63(18) . 2_676 ?
C44 C43 C74 141.7(2) . 2_676 ?
C43 C44 C45 118.5(2) . . ?
C46 C45 C44 123.0(2) . . ?
C46 C45 C54 117.66(19) . . ?
C44 C45 C54 119.3(2) . . ?
C47 C46 C45 119.20(19) . . ?
C42 C47 C46 114.3(2) . . ?
C42 C47 C48 103.36(19) . . ?
C46 C47 C48 142.08(18) . . ?
C49 C48 C53 118.5(2) . . ?
C49 C48 C47 133.98(19) . . ?
C53 C48 C47 107.51(17) . . ?
C50 C49 C48 120.3(2) . . ?
C49 C50 C51 119.7(2) . . ?
C49 C50 C63 120.6(2) . . ?
C51 C50 C63 119.6(2) . . ?
C52 C51 C50 122.1(2) . . ?
C53 C52 C51 117.8(2) . . ?
C52 C53 N41 130.90(19) . . ?
C52 C53 C48 121.56(19) . . ?
N41 C53 C48 107.52(18) . . ?
C55 C54 C59 120.2(2) . . ?
C55 C54 C45 119.1(2) . . ?
C59 C54 C45 120.7(2) . . ?
C56 C55 C54 119.0(3) . . ?
C56 C55 C60 119.8(3) . . ?
C54 C55 C60 121.2(2) . . ?
C55 C56 C57 122.1(3) . . ?
C58 C57 C56 117.4(2) . . ?
C58 C57 C61 122.3(3) . . ?
C56 C57 C61 120.3(3) . . ?
C57 C58 C59 123.3(3) . . ?
C54 C59 C58 118.0(2) . . ?
C54 C59 C62 121.1(2) . . ?
C58 C59 C62 120.9(2) . . ?
C68 C63 C64 120.1(3) . . ?
C68 C63 C50 120.7(2) . . ?
C64 C63 C50 119.2(2) . . ?
C65 C64 C63 118.5(4) . . ?
C65 C64 C69 120.2(3) . . ?
C63 C64 C69 121.2(3) . . ?
C66 C65 C64 123.2(4) . . ?
C65 C66 C67 117.5(3) . . ?
C65 C66 C70 124.3(6) . . ?
C67 C66 C70 118.2(6) . . ?
C68 C67 C66 120.9(4) . . ?
C63 C68 C67 119.7(3) . . ?
C63 C68 C71 120.7(2) . . ?
C67 C68 C71 119.6(3) . . ?
C73 C72 N41 129.4(2) . . ?
C73 C72 C74 123.2(2) . 2_676 ?
N41 C72 C74 107.33(18) . 2_676 ?
C72 C73 C74 117.0(2) . . ?
C73 C74 C72 119.79(19) . 2_676 ?
C73 C74 C43 132.9(2) . 2_676 ?
C72 C74 C43 107.34(18) 2_676 2_676 ?
C76 C75 C80 120.0 . . ?
C75 C76 C77 120.0 . . ?
C78 C77 C76 120.0 . . ?
C77 C78 C79 120.0 . . ?
C78 C79 C80 120.0 . . ?
C79 C80 C75 120.0 . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_ICzMes3
_database_code_depnum_ccdc_archive 'CCDC 2104487'
loop_
_audit_author_name
_audit_author_address
'ALEXANDRA MARTHA ZOYA Slawin' 'University of St Andrews'
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2021-12-16 downloaded from the CCDC.
;
_audit_creation_date             2020-08-16
_audit_creation_method           'by CrystalStructure 4.3'


_chemical_formula_sum            'C45 H41 N'
_chemical_formula_moiety         'C45 H41 N'
_chemical_formula_weight         595.83
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.24799(12)
_cell_length_b                   14.19010(18)
_cell_length_c                   28.3417(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.5962(13)
_cell_angle_gamma                90.0000
_cell_volume                     3316.93(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19774
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      67.95
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272.00
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_T_max  0.990

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            34062
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_theta_max         68.285
_diffrn_reflns_theta_min         3.119
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5985
_reflns_number_gt                5385
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1187
_refine_ls_wR_factor_gt          0.1157
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5985
_refine_ls_number_parameters     424
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0681P)²+1.1538P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.28468(13) 0.38475(8) 0.41389(4) 0.0282(2) Uani 1 1 d . . . . .
C1 C 0.16820(15) 0.34346(9) 0.44338(5) 0.0280(3) Uani 1 1 d . . . . .
C2 C 0.12634(15) 0.25387(9) 0.42379(5) 0.0276(3) Uani 1 1 d . . . . .
C3 C 0.00930(16) 0.19957(9) 0.44594(5) 0.0297(3) Uani 1 1 d . . . . .
H3 H -0.020469 0.140020 0.433224 0.036 Uiso 1 1 calc R U . . .
C4 C -0.06425(16) 0.23236(9) 0.48670(5) 0.0302(3) Uani 1 1 d . . . . .
C5 C -0.01794(17) 0.31980(10) 0.50551(5) 0.0342(3) Uani 1 1 d . . . . .
H5 H -0.067311 0.341027 0.533717 0.041 Uiso 1 1 calc R U . . .
C6 C 0.09777(17) 0.37647(10) 0.48428(5) 0.0329(3) Uani 1 1 d . . . . .
H6 H 0.127430 0.435717 0.497367 0.039 Uiso 1 1 calc R U . . .
C7 C -0.18962(16) 0.17422(9) 0.51100(5) 0.0295(3) Uani 1 1 d . . . . .
C8 C -0.35519(17) 0.18857(10) 0.50142(5) 0.0332(3) Uani 1 1 d . . . . .
C9 C -0.46931(17) 0.13343(11) 0.52447(5) 0.0368(3) Uani 1 1 d . . . . .
H9 H -0.581274 0.143884 0.518256 0.044 Uiso 1 1 calc R U . . .
C10 C -0.42412(17) 0.06356(11) 0.55631(5) 0.0367(3) Uani 1 1 d . . . . .
C11 C -0.25971(18) 0.05005(10) 0.56488(5) 0.0369(3) Uani 1 1 d . . . . .
H11 H -0.226743 0.002179 0.586363 0.044 Uiso 1 1 calc R U . . .
C12 C -0.14153(17) 0.10433(10) 0.54304(5) 0.0328(3) Uani 1 1 d . . . . .
C13 C -0.41089(19) 0.26062(12) 0.46564(6) 0.0446(4) Uani 1 1 d . . . . .
H13A H -0.377300 0.240919 0.434075 0.054 Uiso 1 1 calc R U . . .
H13B H -0.362263 0.321870 0.473191 0.054 Uiso 1 1 calc R U . . .
H13C H -0.529308 0.265875 0.466410 0.054 Uiso 1 1 calc R U . . .
C14 C -0.5489(2) 0.00496(13) 0.58141(6) 0.0484(4) Uani 1 1 d . . . . .
H14A H -0.629971 -0.017665 0.558552 0.058 Uiso 1 1 calc R U . . .
H14B H -0.602244 0.043472 0.605394 0.058 Uiso 1 1 calc R U . . .
H14C H -0.495722 -0.049011 0.596586 0.058 Uiso 1 1 calc R U . . .
C15 C 0.03543(18) 0.08752(12) 0.55390(6) 0.0431(4) Uani 1 1 d . . . . .
H15A H 0.088249 0.061206 0.526024 0.052 Uiso 1 1 calc R U . . .
H15B H 0.045732 0.043105 0.580238 0.052 Uiso 1 1 calc R U . . .
H15C H 0.087353 0.147311 0.562487 0.052 Uiso 1 1 calc R U . . .
C16 C 0.31387(16) 0.32226(9) 0.37860(4) 0.0273(3) Uani 1 1 d . . . . .
C17 C 0.22610(15) 0.23980(9) 0.38173(4) 0.0273(3) Uani 1 1 d . . . . .
C18 C 0.26862(16) 0.17190(9) 0.34855(5) 0.0287(3) Uani 1 1 d . . . . .
H18 H 0.215325 0.112553 0.348061 0.034 Uiso 1 1 calc R U . . .
C19 C 0.39180(16) 0.19193(9) 0.31556(5) 0.0289(3) Uani 1 1 d . . . . .
C20 C 0.47381(16) 0.27942(9) 0.31468(5) 0.0283(3) Uani 1 1 d . . . . .
H20 H 0.553603 0.291490 0.291520 0.034 Uiso 1 1 calc R U . . .
C21 C 0.43608(16) 0.34813(9) 0.34837(5) 0.0272(3) Uani 1 1 d . . . . .
C22 C 0.44091(16) 0.11286(9) 0.28378(5) 0.0291(3) Uani 1 1 d . . . . .
C23 C 0.32569(17) 0.06927(10) 0.25418(5) 0.0322(3) Uani 1 1 d . . . . .
C24 C 0.36722(18) -0.01238(10) 0.22977(5) 0.0364(3) Uani 1 1 d . . . . .
H24 H 0.287769 -0.042251 0.210421 0.044 Uiso 1 1 calc R U . . .
C25 C 0.52101(19) -0.05120(10) 0.23294(5) 0.0361(3) Uani 1 1 d . . . . .
C26 C 0.63631(18) -0.00410(10) 0.25991(5) 0.0344(3) Uani 1 1 d . . . . .
H26 H 0.744310 -0.027367 0.260592 0.041 Uiso 1 1 calc R U . . .
C27 C 0.59967(17) 0.07616(9) 0.28610(5) 0.0312(3) Uani 1 1 d . . . . .
C28 C 0.15663(19) 0.10794(12) 0.24757(6) 0.0426(4) Uani 1 1 d . . . . .
H28A H 0.087514 0.085335 0.273111 0.051 Uiso 1 1 calc R U . . .
H28B H 0.112243 0.086659 0.217184 0.051 Uiso 1 1 calc R U . . .
H28C H 0.160292 0.176964 0.248128 0.051 Uiso 1 1 calc R U . . .
C29 C 0.5605(2) -0.14338(11) 0.20910(6) 0.0465(4) Uani 1 1 d . . . . .
H29A H 0.646837 -0.133392 0.186148 0.056 Uiso 1 1 calc R U . . .
H29B H 0.463511 -0.167401 0.192832 0.056 Uiso 1 1 calc R U . . .
H29C H 0.596641 -0.189212 0.232836 0.056 Uiso 1 1 calc R U . . .
C30 C 0.73088(18) 0.11730(11) 0.31739(6) 0.0391(3) Uani 1 1 d . . . . .
H30A H 0.786888 0.167722 0.300448 0.047 Uiso 1 1 calc R U . . .
H30B H 0.808742 0.067874 0.325985 0.047 Uiso 1 1 calc R U . . .
H30C H 0.682209 0.143005 0.346036 0.047 Uiso 1 1 calc R U . . .
C31 C 0.39608(15) 0.45867(9) 0.40867(5) 0.0285(3) Uani 1 1 d . . . . .
C32 C 0.48960(16) 0.43981(9) 0.36748(5) 0.0277(3) Uani 1 1 d . . . . .
C33 C 0.60606(16) 0.50524(9) 0.35417(5) 0.0293(3) Uani 1 1 d . . . . .
H33 H 0.668311 0.494583 0.326669 0.035 Uiso 1 1 calc R U . . .
C34 C 0.63202(16) 0.58639(9) 0.38095(5) 0.0310(3) Uani 1 1 d . . . . .
C35 C 0.54043(17) 0.60128(10) 0.42165(5) 0.0350(3) Uani 1 1 d . . . . .
H35 H 0.560311 0.656099 0.440065 0.042 Uiso 1 1 calc R U . . .
C36 C 0.42140(17) 0.53836(10) 0.43593(5) 0.0331(3) Uani 1 1 d . . . . .
H36 H 0.359561 0.549680 0.463449 0.040 Uiso 1 1 calc R U . . .
C37 C 0.75612(17) 0.65675(9) 0.36574(5) 0.0310(3) Uani 1 1 d . . . . .
C38 C 0.92156(17) 0.63413(10) 0.36755(5) 0.0332(3) Uani 1 1 d . . . . .
C39 C 1.03483(18) 0.69903(11) 0.35167(5) 0.0382(3) Uani 1 1 d . . . . .
H39 H 1.146731 0.683270 0.352982 0.046 Uiso 1 1 calc R U . . .
C40 C 0.98860(19) 0.78633(11) 0.33392(5) 0.0399(3) Uani 1 1 d . . . . .
C41 C 0.82435(19) 0.80794(10) 0.33309(5) 0.0387(3) Uani 1 1 d . . . . .
H41 H 0.791024 0.867732 0.321452 0.046 Uiso 1 1 calc R U . . .
C42 C 0.70714(17) 0.74537(10) 0.34865(5) 0.0340(3) Uani 1 1 d . . . . .
C43 C 0.97962(18) 0.54103(10) 0.38705(5) 0.0388(3) Uani 1 1 d . . . . .
H43A H 1.096343 0.544494 0.393629 0.047 Uiso 1 1 calc R U . . .
H43B H 0.958229 0.491140 0.363895 0.047 Uiso 1 1 calc R U . . .
H43C H 0.921999 0.526956 0.416280 0.047 Uiso 1 1 calc R U . . .
C44 C 1.1126(2) 0.85580(13) 0.31608(7) 0.0533(4) Uani 1 1 d . . . . .
H44A H 1.058067 0.914432 0.306831 0.064 Uiso 1 1 calc R U . . .
H44B H 1.167775 0.829014 0.288721 0.064 Uiso 1 1 calc R U . . .
H44C H 1.192211 0.869009 0.341109 0.064 Uiso 1 1 calc R U . . .
C45 C 0.53059(18) 0.77326(11) 0.34612(6) 0.0416(4) Uani 1 1 d . . . . .
H45A H 0.518256 0.828959 0.325953 0.050 Uiso 1 1 calc R U . . .
H45B H 0.492039 0.787797 0.377888 0.050 Uiso 1 1 calc R U . . .
H45C H 0.466880 0.721124 0.332862 0.050 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C16 1.3600(17) . ?
N1 C31 1.4033(17) . ?
N1 C1 1.4078(16) . ?
C1 C6 1.3835(18) . ?
C1 C2 1.4281(18) . ?
C2 C3 1.3901(18) . ?
C2 C17 1.4692(17) . ?
C3 C4 1.3905(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(2) . ?
C4 C7 1.4963(18) . ?
C5 C6 1.3898(19) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.399(2) . ?
C7 C8 1.4044(19) . ?
C8 C9 1.392(2) . ?
C8 C13 1.508(2) . ?
C9 C10 1.389(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(2) . ?
C10 C14 1.5074(19) . ?
C11 C12 1.393(2) . ?
C11 H11 0.9500 . ?
C12 C15 1.507(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.3792(18) . ?
C16 C21 1.3795(18) . ?
C17 C18 1.3936(18) . ?
C18 C19 1.4167(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.4141(18) . ?
C19 C22 1.4973(18) . ?
C20 C21 1.4019(18) . ?
C20 H20 0.9500 . ?
C21 C32 1.4750(18) . ?
C22 C23 1.405(2) . ?
C22 C27 1.4102(19) . ?
C23 C24 1.394(2) . ?
C23 C28 1.508(2) . ?
C24 C25 1.385(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(2) . ?
C25 C29 1.509(2) . ?
C26 C27 1.3943(19) . ?
C26 H26 0.9500 . ?
C27 C30 1.509(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.3841(19) . ?
C31 C32 1.4312(18) . ?
C32 C33 1.3909(18) . ?
C33 C34 1.3943(19) . ?
C33 H33 0.9500 . ?
C34 C35 1.4015(19) . ?
C34 C37 1.4965(18) . ?
C35 C36 1.3904(19) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.402(2) . ?
C37 C42 1.405(2) . ?
C38 C39 1.390(2) . ?
C38 C43 1.508(2) . ?
C39 C40 1.389(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(2) . ?
C40 C44 1.511(2) . ?
C41 C42 1.388(2) . ?
C41 H41 0.9500 . ?
C42 C45 1.510(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
C16 N1 C31 106.79(10) . . ?
C16 N1 C1 107.01(11) . . ?
C31 N1 C1 145.62(11) . . ?
C6 C1 N1 130.66(12) . . ?
C6 C1 C2 121.68(12) . . ?
N1 C1 C2 107.65(11) . . ?
C3 C2 C1 118.94(11) . . ?
C3 C2 C17 133.51(12) . . ?
C1 C2 C17 107.54(11) . . ?
C2 C3 C4 120.05(12) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 119.51(12) . . ?
C3 C4 C7 120.49(12) . . ?
C5 C4 C7 119.99(12) . . ?
C6 C5 C4 122.21(12) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C1 C6 C5 117.58(12) . . ?
C1 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
C12 C7 C8 119.78(12) . . ?
C12 C7 C4 119.79(12) . . ?
C8 C7 C4 120.42(12) . . ?
C9 C8 C7 119.25(13) . . ?
C9 C8 C13 119.60(13) . . ?
C7 C8 C13 121.13(13) . . ?
C10 C9 C8 121.87(13) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 117.86(13) . . ?
C9 C10 C14 121.35(14) . . ?
C11 C10 C14 120.78(14) . . ?
C10 C11 C12 122.19(14) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 119.05(13) . . ?
C11 C12 C15 120.16(13) . . ?
C7 C12 C15 120.79(12) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 114.13(11) . . ?
N1 C16 C21 114.79(12) . . ?
C17 C16 C21 130.78(12) . . ?
C16 C17 C18 114.03(11) . . ?
C16 C17 C2 103.63(11) . . ?
C18 C17 C2 142.04(12) . . ?
C17 C18 C19 119.59(12) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 122.29(12) . . ?
C20 C19 C22 120.99(11) . . ?
C18 C19 C22 116.56(11) . . ?
C21 C20 C19 119.28(12) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C16 C21 C20 113.99(12) . . ?
C16 C21 C32 102.97(11) . . ?
C20 C21 C32 142.74(12) . . ?
C23 C22 C27 119.17(12) . . ?
C23 C22 C19 120.25(12) . . ?
C27 C22 C19 120.37(12) . . ?
C24 C23 C22 119.62(13) . . ?
C24 C23 C28 118.20(13) . . ?
C22 C23 C28 122.19(12) . . ?
C25 C24 C23 121.88(14) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 117.82(13) . . ?
C24 C25 C29 121.15(14) . . ?
C26 C25 C29 121.00(14) . . ?
C25 C26 C27 122.44(13) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C26 C27 C22 118.89(13) . . ?
C26 C27 C30 118.07(13) . . ?
C22 C27 C30 122.98(12) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 N1 130.32(12) . . ?
C36 C31 C32 121.91(12) . . ?
N1 C31 C32 107.77(11) . . ?
C33 C32 C31 118.42(12) . . ?
C33 C32 C21 133.95(12) . . ?
C31 C32 C21 107.62(11) . . ?
C32 C33 C34 120.41(12) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C35 119.44(12) . . ?
C33 C34 C37 119.72(12) . . ?
C35 C34 C37 120.84(12) . . ?
C36 C35 C34 122.07(13) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C31 C36 C35 117.72(12) . . ?
C31 C36 H36 121.1 . . ?
C35 C36 H36 121.1 . . ?
C38 C37 C42 119.57(12) . . ?
C38 C37 C34 120.34(12) . . ?
C42 C37 C34 120.08(12) . . ?
C39 C38 C37 119.58(13) . . ?
C39 C38 C43 119.15(13) . . ?
C37 C38 C43 121.26(13) . . ?
C40 C39 C38 121.69(14) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C41 117.84(13) . . ?
C39 C40 C44 121.26(15) . . ?
C41 C40 C44 120.90(15) . . ?
C42 C41 C40 122.41(14) . . ?
C42 C41 H41 118.8 . . ?
C40 C41 H41 118.8 . . ?
C41 C42 C37 118.89(13) . . ?
C41 C42 C45 119.46(13) . . ?
C37 C42 C45 121.64(13) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
C16 N1 C1 C6 179.28(14) . . . . ?
C31 N1 C1 C6 10.2(3) . . . . ?
C16 N1 C1 C2 -1.01(14) . . . . ?
C31 N1 C1 C2 -170.05(17) . . . . ?
C6 C1 C2 C3 1.4(2) . . . . ?
N1 C1 C2 C3 -178.36(12) . . . . ?
C6 C1 C2 C17 -178.31(13) . . . . ?
N1 C1 C2 C17 1.95(14) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C17 C2 C3 C4 179.14(14) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C2 C3 C4 C7 -179.61(12) . . . . ?
C3 C4 C5 C6 1.2(2) . . . . ?
C7 C4 C5 C6 -179.94(13) . . . . ?
N1 C1 C6 C5 178.70(14) . . . . ?
C2 C1 C6 C5 -1.0(2) . . . . ?
C4 C5 C6 C1 -0.3(2) . . . . ?
C3 C4 C7 C12 84.38(17) . . . . ?
C5 C4 C7 C12 -94.42(16) . . . . ?
C3 C4 C7 C8 -94.84(16) . . . . ?
C5 C4 C7 C8 86.37(17) . . . . ?
C12 C7 C8 C9 0.7(2) . . . . ?
C4 C7 C8 C9 179.93(12) . . . . ?
C12 C7 C8 C13 -177.53(13) . . . . ?
C4 C7 C8 C13 1.7(2) . . . . ?
C7 C8 C9 C10 -0.9(2) . . . . ?
C13 C8 C9 C10 177.40(14) . . . . ?
C8 C9 C10 C11 0.3(2) . . . . ?
C8 C9 C10 C14 179.40(14) . . . . ?
C9 C10 C11 C12 0.5(2) . . . . ?
C14 C10 C11 C12 -178.61(14) . . . . ?
C10 C11 C12 C7 -0.7(2) . . . . ?
C10 C11 C12 C15 179.40(14) . . . . ?
C8 C7 C12 C11 0.0(2) . . . . ?
C4 C7 C12 C11 -179.18(13) . . . . ?
C8 C7 C12 C15 179.96(13) . . . . ?
C4 C7 C12 C15 0.7(2) . . . . ?
C31 N1 C16 C17 173.16(11) . . . . ?
C1 N1 C16 C17 -0.40(15) . . . . ?
C31 N1 C16 C21 -1.23(15) . . . . ?
C1 N1 C16 C21 -174.79(11) . . . . ?
N1 C16 C17 C18 -173.51(12) . . . . ?
C21 C16 C17 C18 -0.2(2) . . . . ?
N1 C16 C17 C2 1.57(15) . . . . ?
C21 C16 C17 C2 174.84(14) . . . . ?
C3 C2 C17 C16 178.27(15) . . . . ?
C1 C2 C17 C16 -2.10(14) . . . . ?
C3 C2 C17 C18 -9.0(3) . . . . ?
C1 C2 C17 C18 170.58(17) . . . . ?
C16 C17 C18 C19 -0.41(19) . . . . ?
C2 C17 C18 C19 -172.62(16) . . . . ?
C17 C18 C19 C20 -0.4(2) . . . . ?
C17 C18 C19 C22 174.87(12) . . . . ?
C18 C19 C20 C21 1.9(2) . . . . ?
C22 C19 C20 C21 -173.18(12) . . . . ?
N1 C16 C21 C20 174.87(12) . . . . ?
C17 C16 C21 C20 1.6(2) . . . . ?
N1 C16 C21 C32 -0.32(15) . . . . ?
C17 C16 C21 C32 -173.55(14) . . . . ?
C19 C20 C21 C16 -2.33(18) . . . . ?
C19 C20 C21 C32 169.91(16) . . . . ?
C20 C19 C22 C23 -126.22(14) . . . . ?
C18 C19 C22 C23 58.41(17) . . . . ?
C20 C19 C22 C27 59.14(18) . . . . ?
C18 C19 C22 C27 -116.23(14) . . . . ?
C27 C22 C23 C24 3.68(19) . . . . ?
C19 C22 C23 C24 -171.03(12) . . . . ?
C27 C22 C23 C28 -176.18(13) . . . . ?
C19 C22 C23 C28 9.1(2) . . . . ?
C22 C23 C24 C25 -1.5(2) . . . . ?
C28 C23 C24 C25 178.37(13) . . . . ?
C23 C24 C25 C26 -2.5(2) . . . . ?
C23 C24 C25 C29 175.54(13) . . . . ?
C24 C25 C26 C27 4.5(2) . . . . ?
C29 C25 C26 C27 -173.60(13) . . . . ?
C25 C26 C27 C22 -2.3(2) . . . . ?
C25 C26 C27 C30 175.06(13) . . . . ?
C23 C22 C27 C26 -1.83(19) . . . . ?
C19 C22 C27 C26 172.87(12) . . . . ?
C23 C22 C27 C30 -179.07(13) . . . . ?
C19 C22 C27 C30 -4.37(19) . . . . ?
C16 N1 C31 C36 -177.86(14) . . . . ?
C1 N1 C31 C36 -8.8(3) . . . . ?
C16 N1 C31 C32 2.28(14) . . . . ?
C1 N1 C31 C32 171.33(17) . . . . ?
C36 C31 C32 C33 -1.7(2) . . . . ?
N1 C31 C32 C33 178.19(11) . . . . ?
C36 C31 C32 C21 177.63(12) . . . . ?
N1 C31 C32 C21 -2.50(14) . . . . ?
C16 C21 C32 C33 -179.13(15) . . . . ?
C20 C21 C32 C33 8.1(3) . . . . ?
C16 C21 C32 C31 1.72(14) . . . . ?
C20 C21 C32 C31 -171.02(17) . . . . ?
C31 C32 C33 C34 0.98(19) . . . . ?
C21 C32 C33 C34 -178.10(14) . . . . ?
C32 C33 C34 C35 0.4(2) . . . . ?
C32 C33 C34 C37 -179.12(12) . . . . ?
C33 C34 C35 C36 -1.3(2) . . . . ?
C37 C34 C35 C36 178.28(13) . . . . ?
N1 C31 C36 C35 -178.95(14) . . . . ?
C32 C31 C36 C35 0.9(2) . . . . ?
C34 C35 C36 C31 0.6(2) . . . . ?
C33 C34 C37 C38 -68.42(18) . . . . ?
C35 C34 C37 C38 112.05(16) . . . . ?
C33 C34 C37 C42 110.32(15) . . . . ?
C35 C34 C37 C42 -69.22(19) . . . . ?
C42 C37 C38 C39 -1.1(2) . . . . ?
C34 C37 C38 C39 177.64(13) . . . . ?
C42 C37 C38 C43 178.08(13) . . . . ?
C34 C37 C38 C43 -3.2(2) . . . . ?
C37 C38 C39 C40 0.0(2) . . . . ?
C43 C38 C39 C40 -179.18(14) . . . . ?
C38 C39 C40 C41 0.9(2) . . . . ?
C38 C39 C40 C44 -179.09(15) . . . . ?
C39 C40 C41 C42 -0.8(2) . . . . ?
C44 C40 C41 C42 179.19(15) . . . . ?
C40 C41 C42 C37 -0.2(2) . . . . ?
C40 C41 C42 C45 -179.22(14) . . . . ?
C38 C37 C42 C41 1.2(2) . . . . ?
C34 C37 C42 C41 -177.56(13) . . . . ?
C38 C37 C42 C45 -179.82(13) . . . . ?
C34 C37 C42 C45 1.4(2) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


