# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_rac-DPEDA-FRP
_database_code_depnum_ccdc_archive 'CCDC 1560158'
_audit_update_record             
;
2017-10-05 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;
_audit_creation_date             2017-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelxl_version_number           2013-2
_chemical_name_common            FRP-6
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C300 H324 N12'
_chemical_formula_sum            'C300 H324 N12'
_chemical_formula_weight         4097.69
_chemical_melting_point          'not measured'
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_symmetry_space_group_name_H-M_alt 'R -3'
_cell_length_a                   24.6800(9)
_cell_length_b                   24.6800(9)
_cell_length_c                   101.978(5)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_volume                     53793(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    12103
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      61.9330
_cell_measurement_theta_min      3.6510
_cell_oxdiff_angle_alpha         89.968(2)
_cell_oxdiff_angle_beta          90.121(2)
_cell_oxdiff_angle_gamma         119.956(5)
_cell_oxdiff_length_a            24.6855(12)
_cell_oxdiff_length_b            24.6495(12)
_cell_oxdiff_length_c            102.0368(17)
_cell_oxdiff_measurement_reflns_used 12275
_cell_oxdiff_volume              53793(3)
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.759
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13248
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
distilled solvent were used
;
_exptl_transmission_factor_max   'not measured'
_exptl_transmission_factor_min   'not measured'
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       96
_diffrn_reflns_limit_l_min       -119
_diffrn_reflns_number            76208
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.561
_diffrn_reflns_theta_min         3.582
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.3415
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   22.25   0.7500   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9299   37.0000 -150.0000 63

#__ type_ start__ end____ width___ exp.time_
  2 omega  -44.00   34.00   0.7500   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9299   37.0000  -60.0000 104

#__ type_ start__ end____ width___ exp.time_
  3 omega  -36.00   29.25   0.7500   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9299   37.0000 -180.0000 87

#__ type_ start__ end____ width___ exp.time_
  4 omega  100.00  132.25   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481  125.0000   60.0000 43

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   80.00   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481  -30.0000  -30.0000 76

#__ type_ start__ end____ width___ exp.time_
  6 omega   17.00  118.25   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481  -61.0000 -180.0000 135

#__ type_ start__ end____ width___ exp.time_
  7 omega   56.00  138.50   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481   77.0000  -30.0000 110

#__ type_ start__ end____ width___ exp.time_
  8 omega   67.00  144.25   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481   15.0000  -90.0000 103

#__ type_ start__ end____ width___ exp.time_
  9 omega   81.00  106.50   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481 -125.0000  -90.0000 34

#__ type_ start__ end____ width___ exp.time_
 10 omega   29.00   54.50   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481   15.0000  -90.0000 34

#__ type_ start__ end____ width___ exp.time_
 11 omega   -7.00   19.25   0.7500   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9924   77.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega  -72.00  -45.00   0.7500   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9924   77.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
 13 omega   82.00  107.50   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481  -94.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
 14 omega   11.00   37.25   0.7500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       89.5481  -94.0000 -120.0000 35
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0088866000
_diffrn_orient_matrix_UB_12      0.0520978000
_diffrn_orient_matrix_UB_13      0.0061344000
_diffrn_orient_matrix_UB_21      0.0696600000
_diffrn_orient_matrix_UB_22      0.0358901000
_diffrn_orient_matrix_UB_23      0.0038563000
_diffrn_orient_matrix_UB_31      0.0160689000
_diffrn_orient_matrix_UB_32      0.0345894000
_diffrn_orient_matrix_UB_33      -0.0132452000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9917
_reflns_number_total             20063
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         20063
_refine_ls_number_restraints     189
_refine_ls_R_factor_all          0.1743
_refine_ls_R_factor_gt           0.1260
_refine_ls_restrained_S_all      1.249
_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)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3615
_refine_ls_wR_factor_ref         0.4099
_refine_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_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. Restrained distances
 C1B-C18
 1.54 with sigma of 0.02
 C1B-C78
 2.52 with sigma of 0.02
 C72-C30
 1.54 with sigma of 0.02
 C4AA-C3AA
 1.55 with sigma of 0.02
 C72-C4AA
 2.5 with sigma of 0.02
3. Rigid bond restraints
 C66, C87, C103, C1D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C76, C90, C1, C47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C30, C72, C3AA, C4AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C27, C78, C18, C1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C77, C95, C2AA, C5AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C67, C85, C96, C1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C106, C89, C73, C82
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C80, C119, C0AA, C1AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C80 \\sim C119 \\sim C0AA \\sim C1AA: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
C73 \\sim C82 \\sim C106 \\sim C89: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
C77 \\sim C95 \\sim C2AA \\sim C5AA: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
C67 \\sim C85 \\sim C96 \\sim C1A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
C66 \\sim C87 \\sim C103 \\sim C1D: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
C47 \\sim C76 \\sim C90 \\sim C1: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
C27 \\sim C78 \\sim C18 \\sim C1B: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
C30 \\sim C72 \\sim C3AA \\sim C4AA: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
5.a Ternary CH refined with riding coordinates:
 C10(H10), C12(H12), C31(H31), C56(H56)
5.b Secondary CH2 refined with riding coordinates:
 C27(H27a,H27b), C30(H30a,H30b), C47(H47a,H47b), C66(H66a,H66b), C67(H67a,
 H67b), C72(H72a,H72b), C73(H73a,H73b), C76(H76a,H76b), C77(H77a,H77b),
 C78(H78a,H78b), C80(H80a,H80b), C82(H82a,H82b), C85(H85a,H85b), C87(H87a,H87b),
  C89(H89a,H89b), C90(H90a,H90b), C95(H95a,H95b), C96(H96a,H96b), C103(H10a,
 H10b), C119(H11a,H11b), C18(H18a,H18b), C3AA(H3Aa,H3Ab), C2AA(H2Aa,H2Ab),
 C0AA(H0Aa,H0Ab)
5.c Me refined with riding coordinates:
 C106(H10c,H10d,H10e), C1A(H1Aa,H1Ab,H1Ac), C1(H1a,H1b,H1c), C1B(H1Ba,H1Bb,
 H1Bc), C1D(H1Da,H1Db,H1Dc), C4AA(H4Aa,H4Ab,H4Ac), C1AA(H1Ad,H1Ae,H1Af),
 C5AA(H5Aa,H5Ab,H5Ac)
5.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23),
 C24(H24), C29(H29), C33(H33), C37(H37), C40(H40), C46(H46), C48(H48), C53(H53),
  C54(H54), C58(H58), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65),
 C68(H68), C70(H70), C71(H71), C74(H74), C75(H75), C79(H79), C83(H83), C92(H92),
  C100(H100)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.98136(12) 0.33998(13) 0.15491(3) 0.0593(7) Uani 1 1 d . . . . .
N2 N 1.03744(13) 0.31710(15) 0.13329(3) 0.0627(8) Uani 1 1 d . . . . .
C3 C 0.91479(15) 0.38367(16) 0.15233(4) 0.0612(9) Uani 1 1 d . . . . .
C4 C 0.79922(15) 0.38068(15) 0.15205(4) 0.0593(9) Uani 1 1 d . . . . .
C5 C 0.85850(16) 0.32692(16) 0.15220(4) 0.0673(10) Uani 1 1 d . . . . .
H5 H 0.8590 0.2895 0.1522 0.081 Uiso 1 1 calc R . . . .
C6 C 0.91204(16) 0.43872(16) 0.15223(4) 0.0665(10) Uani 1 1 d . . . . .
H6 H 0.9490 0.4771 0.1522 0.080 Uiso 1 1 calc R . . . .
C7 C 0.80275(15) 0.32579(15) 0.15206(4) 0.0615(9) Uani 1 1 d . . . . .
C8 C 0.85567(15) 0.43744(16) 0.15213(4) 0.0688(10) Uani 1 1 d . . . . .
H8 H 0.8551 0.4748 0.1521 0.083 Uiso 1 1 calc R . . . .
C9 C 0.97588(15) 0.38752(16) 0.15311(3) 0.0577(8) Uani 1 1 d . . . . .
C10 C 1.05172(15) 0.30555(16) 0.14665(3) 0.0550(8) Uani 1 1 d . . . . .
H10 H 1.0208 0.2626 0.1491 0.066 Uiso 1 1 calc R . . . .
C11 C 0.73284(15) 0.36343(15) 0.15183(4) 0.0588(9) Uani 1 1 d . . . . .
C12 C 1.04558(14) 0.35040(16) 0.15594(3) 0.0579(8) Uani 1 1 d . . . . .
H12 H 1.0750 0.3933 0.1532 0.069 Uiso 1 1 calc R . . . .
C13 C 1.05832(17) 0.34338(17) 0.17015(4) 0.0632(9) Uani 1 1 d . . . . .
C14 C 0.73820(15) 0.26838(15) 0.15222(4) 0.0658(10) Uani 1 1 d . . . . .
C15 C 1.11536(17) 0.31151(19) 0.14663(3) 0.0659(10) Uani 1 1 d . . . . .
C16 C 0.70285(15) 0.39910(15) 0.15198(4) 0.0625(9) Uani 1 1 d . . . . .
C17 C 1.1232(2) 0.2619(2) 0.14844(4) 0.0817(12) Uani 1 1 d . . . . .
H17 H 1.0885 0.2230 0.1502 0.098 Uiso 1 1 calc R . . . .
N18 N 0.9763(2) 0.71018(18) 0.02416(3) 0.0862(10) Uani 1 1 d . . . . .
N19 N 1.0429(2) 0.64831(18) 0.02927(3) 0.0949(11) Uani 1 1 d . . . . .
C20 C 1.0158(2) 0.29223(19) 0.17743(4) 0.0781(11) Uani 1 1 d . . . . .
H20 H 0.9807 0.2601 0.1734 0.094 Uiso 1 1 calc R . . . .
C21 C 1.0001(2) 0.3320(2) 0.10715(4) 0.0815(12) Uani 1 1 d . . . . .
H21 H 1.0259 0.3687 0.1117 0.098 Uiso 1 1 calc R . . . .
C22 C 1.1686(2) 0.3689(3) 0.14438(6) 0.1127(18) Uani 1 1 d . . . . .
H22 H 1.1652 0.4045 0.1434 0.135 Uiso 1 1 calc R . . . .
C23 C 1.1110(2) 0.3898(2) 0.17646(5) 0.0827(12) Uani 1 1 d . . . . .
H23 H 1.1399 0.4243 0.1717 0.099 Uiso 1 1 calc R . . . .
C24 C 1.1828(3) 0.2675(3) 0.14777(5) 0.1006(15) Uani 1 1 d . . . . .
H24 H 1.1873 0.2327 0.1490 0.121 Uiso 1 1 calc R . . . .
C25 C 0.9876(3) 0.4635(2) 0.05939(4) 0.0940(14) Uani 1 1 d . . . . .
C26 C 0.9811(2) 0.3348(2) 0.09443(4) 0.0845(12) Uani 1 1 d . . . . .
C27 C 0.73073(19) 0.22876(19) 0.13982(6) 0.0957(12) Uani 1 1 d . U . . .
H27A H 0.7625 0.2166 0.1400 0.115 Uiso 1 1 calc R . . . .
H27B H 0.6903 0.1908 0.1402 0.115 Uiso 1 1 calc R . . . .
C28 C 1.0270(3) 0.5802(2) 0.04741(4) 0.0943(14) Uani 1 1 d . . . . .
C29 C 1.2339(2) 0.3249(3) 0.14528(5) 0.0999(15) Uani 1 1 d . . . . .
H29 H 1.2735 0.3294 0.1448 0.120 Uiso 1 1 calc R . . . .
C30 C 0.73045(19) 0.23138(19) 0.16516(5) 0.0957(13) Uani 1 1 d D U . . .
H30A H 0.6879 0.1965 0.1656 0.115 Uiso 1 1 calc R . . . .
H30B H 0.7582 0.2142 0.1648 0.115 Uiso 1 1 calc R . . . .
C31 C 1.0289(2) 0.7210(2) 0.01552(4) 0.0892(13) Uani 1 1 d . . . . .
H31 H 1.0131 0.6902 0.0084 0.107 Uiso 1 1 calc R . . . .
C32 C 0.9428(3) 0.2806(2) 0.08760(4) 0.0996(15) Uani 1 1 d . . . . .
C33 C 0.8671(2) 0.6706(3) 0.04063(4) 0.1002(15) Uani 1 1 d . . . . .
H33 H 0.9051 0.6975 0.0446 0.120 Uiso 1 1 calc R . . . .
C34 C 0.9994(2) 0.2707(2) 0.12670(4) 0.0849(12) Uani 1 1 d . . . . .
C35 C 0.9988(2) 0.3936(2) 0.08686(4) 0.0846(12) Uani 1 1 d . . . . .
C36 C 0.8661(2) 0.6509(2) 0.02807(4) 0.0919(14) Uani 1 1 d . . . . .
C37 C 0.9885(2) 0.5254(2) 0.04078(4) 0.0892(13) Uani 1 1 d . . . . .
H37 H 0.9753 0.5270 0.0323 0.107 Uiso 1 1 calc R . . . .
C38 C 0.9235(3) 0.6697(2) 0.02039(4) 0.0905(13) Uani 1 1 d . . . . .
C39 C 1.0524(2) 0.6425(2) 0.04147(4) 0.0930(13) Uani 1 1 d . . . . .
C40 C 1.2266(2) 0.3737(3) 0.14360(7) 0.128(2) Uani 1 1 d . . . . .
H40 H 1.2614 0.4124 0.1418 0.153 Uiso 1 1 calc R . . . .
C41 C 0.9285(3) 0.4046(2) 0.04074(4) 0.0939(14) Uani 1 1 d . . . . .
C42 C 1.0586(2) 0.7865(2) 0.00966(4) 0.0910(13) Uani 1 1 d . . . . .
C43 C 0.7539(2) 0.6105(2) 0.04231(4) 0.0942(14) Uani 1 1 d . . . . .
C44 C 0.9692(2) 0.4674(2) 0.04673(4) 0.0890(13) Uani 1 1 d . . . . .
C45 C 0.9806(3) 0.2748(2) 0.11296(4) 0.0965(15) Uani 1 1 d . . . . .
C46 C 1.0471(3) 0.5763(2) 0.06016(4) 0.1100(17) Uani 1 1 d . . . . .
H46 H 1.0740 0.6130 0.0646 0.132 Uiso 1 1 calc R . . . .
C47 C 0.9761(2) 0.4318(2) 0.09450(4) 0.0921(12) Uani 1 1 d . U . . .
H47A H 0.9955 0.4409 0.1031 0.110 Uiso 1 1 calc R . . . .
H47B H 0.9909 0.4714 0.0900 0.110 Uiso 1 1 calc R . . . .
C48 C 1.0643(3) 0.7951(3) -0.00362(4) 0.1035(16) Uani 1 1 d . . . . .
H48 H 1.0503 0.7607 -0.0091 0.124 Uiso 1 1 calc R . . . .
C49 C 0.9594(3) 0.3959(2) 0.06280(4) 0.0944(14) Uani 1 1 d . . . . .
C50 C 0.8114(2) 0.6508(2) 0.04743(4) 0.0933(14) Uani 1 1 d . . . . .
C51 C 0.9301(3) 0.2991(2) 0.07440(4) 0.0928(14) Uani 1 1 d . . . . .
C52 C 0.8058(2) 0.6688(3) 0.06142(4) 0.1044(17) Uani 1 1 d . . . . .
C53 C 1.0254(3) 0.2885(3) 0.19083(5) 0.1075(18) Uani 1 1 d . . . . .
H53 H 0.9966 0.2545 0.1958 0.129 Uiso 1 1 calc R . . . .
C54 C 0.8075(3) 0.6097(3) 0.02272(5) 0.1148(18) Uani 1 1 d . . . . .
H54 H 0.8057 0.5953 0.0142 0.138 Uiso 1 1 calc R . . . .
C55 C 0.9248(2) 0.3606(2) 0.05181(4) 0.0909(13) Uani 1 1 d . . . . .
C56 C 1.0759(3) 0.7114(2) 0.02384(4) 0.0983(15) Uani 1 1 d . . . . .
H56 H 1.0917 0.7420 0.0310 0.118 Uiso 1 1 calc R . . . .
C57 C 1.1325(3) 0.7179(3) 0.01547(5) 0.1080(17) Uani 1 1 d . . . . .
C58 C 1.0280(3) 0.5199(2) 0.06609(4) 0.1044(16) Uani 1 1 d . . . . .
H58 H 1.0415 0.5185 0.0745 0.125 Uiso 1 1 calc R . . . .
C59 C 0.7044(2) 0.5987(2) 0.05205(4) 0.0929(14) Uani 1 1 d . . . . .
C60 C 0.7525(3) 0.5894(3) 0.02943(4) 0.1094(17) Uani 1 1 d . . . . .
H60 H 0.7145 0.5618 0.0255 0.131 Uiso 1 1 calc R . . . .
C61 C 0.9624(2) 0.3652(2) 0.07398(4) 0.0886(13) Uani 1 1 d . . . . .
C62 C 0.9439(3) 0.2225(2) 0.10611(5) 0.136(3) Uani 1 1 d . . . . .
H62 H 0.9314 0.1841 0.1101 0.163 Uiso 1 1 calc R . . . .
C63 C 1.0907(3) 0.8545(4) -0.00897(6) 0.119(2) Uani 1 1 d . . . . .
H63 H 1.0932 0.8591 -0.0180 0.143 Uiso 1 1 calc R . . . .
C64 C 1.0790(4) 0.3368(3) 0.19669(6) 0.113(2) Uani 1 1 d . . . . .
H64 H 1.0857 0.3349 0.2056 0.135 Uiso 1 1 calc R . . . .
C65 C 1.1215(3) 0.3863(3) 0.18959(6) 0.1036(17) Uani 1 1 d . . . . .
H65 H 1.1575 0.4177 0.1936 0.124 Uiso 1 1 calc R . . . .
C66 C 1.0712(3) 0.4299(2) 0.08477(4) 0.0985(13) Uani 1 1 d . U . . .
H66A H 1.0823 0.4684 0.0801 0.118 Uiso 1 1 calc R . . . .
H66B H 1.0910 0.4413 0.0933 0.118 Uiso 1 1 calc R . . . .
C67 C 0.9606(4) 0.3970(3) 0.02843(5) 0.1230(17) Uani 1 1 d . U . . .
H67A H 0.9335 0.3556 0.0249 0.148 Uiso 1 1 calc R . . . .
H67B H 0.9633 0.4270 0.0219 0.148 Uiso 1 1 calc R . . . .
C68 C 0.9238(3) 0.2227(2) 0.09345(5) 0.130(2) Uani 1 1 d . . . . .
H68 H 0.8985 0.1856 0.0890 0.156 Uiso 1 1 calc R . . . .
C69 C 0.8983(3) 0.2643(2) 0.06343(4) 0.1019(16) Uani 1 1 d . . . . .
C70 C 1.0788(3) 0.8387(3) 0.01725(5) 0.121(2) Uani 1 1 d . . . . .
H70 H 1.0744 0.8342 0.0263 0.145 Uiso 1 1 calc R . . . .
C71 C 1.1124(3) 0.9047(3) -0.00146(7) 0.122(2) Uani 1 1 d . . . . .
H71 H 1.1323 0.9444 -0.0052 0.147 Uiso 1 1 calc R . . . .
C72 C 0.7440(3) 0.2697(3) 0.17760(6) 0.1235(17) Uani 1 1 d D U . . .
H72A H 0.7157 0.2863 0.1780 0.148 Uiso 1 1 calc R . . . .
H72B H 0.7863 0.3049 0.1771 0.148 Uiso 1 1 calc R . . . .
C73 C 0.8428(3) 0.6478(4) 0.07033(5) 0.1343(19) Uani 1 1 d . U . . .
H73A H 0.8857 0.6675 0.0672 0.161 Uiso 1 1 calc R . . . .
H73B H 0.8436 0.6629 0.0792 0.161 Uiso 1 1 calc R . . . .
C74 C 1.1238(4) 0.6711(4) 0.00674(5) 0.142(3) Uani 1 1 d . . . . .
H74 H 1.0830 0.6386 0.0054 0.170 Uiso 1 1 calc R . . . .
C75 C 1.1902(4) 0.7658(4) 0.01735(6) 0.135(2) Uani 1 1 d . . . . .
H75 H 1.1975 0.7982 0.0230 0.162 Uiso 1 1 calc R . . . .
C76 C 0.9064(3) 0.4020(3) 0.09630(5) 0.1243(17) Uani 1 1 d . U . . .
H76A H 0.8912 0.3611 0.1002 0.149 Uiso 1 1 calc R . . . .
H76B H 0.8873 0.3956 0.0877 0.149 Uiso 1 1 calc R . . . .
C77 C 0.8649(3) 0.3977(3) 0.03714(6) 0.1246(17) Uani 1 1 d . U . . .
H77A H 0.8718 0.4298 0.0308 0.150 Uiso 1 1 calc R . . . .
H77B H 0.8397 0.3575 0.0329 0.150 Uiso 1 1 calc R . . . .
C78 C 0.7357(3) 0.2607(3) 0.12719(6) 0.1285(18) Uani 1 1 d D U . . .
H78A H 0.7736 0.3013 0.1275 0.154 Uiso 1 1 calc R . . . .
H78B H 0.7007 0.2682 0.1266 0.154 Uiso 1 1 calc R . . . .
C79 C 1.1053(3) 0.8975(3) 0.01194(6) 0.132(2) Uani 1 1 d . . . . .
H79 H 1.1183 0.9322 0.0173 0.158 Uiso 1 1 calc R . . . .
C80 C 0.8327(3) 0.7411(4) 0.06196(6) 0.139(2) Uani 1 1 d . U . . .
H80A H 0.8283 0.7520 0.0709 0.167 Uiso 1 1 calc R . . . .
H80B H 0.8771 0.7614 0.0601 0.167 Uiso 1 1 calc R . . . .
C82 C 0.8168(4) 0.5780(5) 0.07087(6) 0.160(2) Uani 1 1 d . U . . .
H82A H 0.8098 0.5623 0.0619 0.192 Uiso 1 1 calc R . . . .
H82B H 0.7763 0.5592 0.0752 0.192 Uiso 1 1 calc R . . . .
C83 C 1.2426(4) 0.7659(5) 0.01009(9) 0.153(3) Uani 1 1 d . . . . .
H83 H 1.2839 0.7975 0.0112 0.184 Uiso 1 1 calc R . . . .
C85 C 1.0211(4) 0.4047(4) 0.02992(6) 0.156(2) Uani 1 1 d . U . . .
H85A H 1.0191 0.3720 0.0355 0.187 Uiso 1 1 calc R . . . .
H85B H 1.0488 0.4448 0.0340 0.187 Uiso 1 1 calc R . . . .
C87 C 1.0982(4) 0.3967(3) 0.07748(8) 0.150(2) Uani 1 1 d . U . . .
H87A H 1.0819 0.3886 0.0686 0.180 Uiso 1 1 calc R . . . .
H87B H 1.0851 0.3567 0.0817 0.180 Uiso 1 1 calc R . . . .
C89 C 0.8568(4) 0.5555(6) 0.07790(7) 0.196(3) Uani 1 1 d . U . . .
H89A H 0.8671 0.5750 0.0865 0.235 Uiso 1 1 calc R . . . .
H89B H 0.8309 0.5108 0.0793 0.235 Uiso 1 1 calc R . . . .
C90 C 0.8843(4) 0.4380(4) 0.10462(6) 0.154(2) Uani 1 1 d . U . . .
H90A H 0.9044 0.4809 0.1015 0.185 Uiso 1 1 calc R . . . .
H90B H 0.8396 0.4199 0.1034 0.185 Uiso 1 1 calc R . . . .
C92 C 1.2270(7) 0.7181(7) 0.00193(8) 0.203(5) Uani 1 1 d . . . . .
H92 H 1.2593 0.7191 -0.0029 0.244 Uiso 1 1 calc R . . . .
C95 C 0.8287(4) 0.4021(4) 0.04820(9) 0.169(2) Uani 1 1 d . U . . .
H95A H 0.8558 0.4388 0.0534 0.203 Uiso 1 1 calc R . . . .
H95B H 0.8147 0.3657 0.0538 0.203 Uiso 1 1 calc R . . . .
C96 C 1.0469(5) 0.4013(5) 0.01619(8) 0.196(3) Uani 1 1 d . U . . .
H96A H 1.0852 0.3998 0.0173 0.235 Uiso 1 1 calc R . . . .
H96B H 1.0167 0.3629 0.0119 0.235 Uiso 1 1 calc R . . . .
C100 C 1.1698(5) 0.6690(6) 0.00000(7) 0.172(4) Uani 1 1 d . . . . .
H100 H 1.1623 0.6360 -0.0055 0.206 Uiso 1 1 calc R . . . .
C103 C 1.1690(4) 0.4340(5) 0.07698(11) 0.206(4) Uani 1 1 d . U . . .
H10A H 1.1858 0.4422 0.0858 0.247 Uiso 1 1 calc R . . . .
H10B H 1.1825 0.4739 0.0727 0.247 Uiso 1 1 calc R . . . .
C106 C 0.9117(5) 0.5658(6) 0.07217(11) 0.240(5) Uani 1 1 d . U . . .
H10C H 0.9025 0.5440 0.0640 0.359 Uiso 1 1 calc R . . . .
H10D H 0.9323 0.5509 0.0779 0.359 Uiso 1 1 calc R . . . .
H10E H 0.9384 0.6099 0.0707 0.359 Uiso 1 1 calc R . . . .
C119 C 0.8049(5) 0.7671(5) 0.05320(9) 0.203(3) Uani 1 1 d . U . . .
H11A H 0.8049 0.7500 0.0446 0.243 Uiso 1 1 calc R . . . .
H11B H 0.8354 0.8114 0.0527 0.243 Uiso 1 1 calc R . . . .
C1A C 1.0600(6) 0.4562(6) 0.00753(7) 0.222(4) Uani 1 1 d . U . . .
H1AA H 1.0219 0.4567 0.0060 0.333 Uiso 1 1 calc R . . . .
H1AB H 1.0768 0.4524 -0.0007 0.333 Uiso 1 1 calc R . . . .
H1AC H 1.0898 0.4944 0.0118 0.333 Uiso 1 1 calc R . . . .
C1 C 0.8965(3) 0.4383(4) 0.11765(6) 0.151(3) Uani 1 1 d . U . . .
H1A H 0.8766 0.3960 0.1208 0.227 Uiso 1 1 calc R . . . .
H1B H 0.8807 0.4612 0.1223 0.227 Uiso 1 1 calc R . . . .
H1C H 0.9409 0.4577 0.1190 0.227 Uiso 1 1 calc R . . . .
C18 C 0.7370(4) 0.2270(4) 0.11414(9) 0.197(3) Uani 1 1 d D U . . .
H18A H 0.7009 0.1852 0.1139 0.236 Uiso 1 1 calc R . . . .
H18B H 0.7346 0.2500 0.1067 0.236 Uiso 1 1 calc R . . . .
C1B C 0.7969(6) 0.2229(7) 0.11321(13) 0.302(7) Uani 1 1 d D U . . .
H1BA H 0.8327 0.2638 0.1144 0.453 Uiso 1 1 calc R . . . .
H1BB H 0.7989 0.2069 0.1048 0.453 Uiso 1 1 calc R . . . .
H1BC H 0.7965 0.1955 0.1199 0.453 Uiso 1 1 calc R . . . .
C1D C 1.1956(6) 0.3948(7) 0.06886(14) 0.305(7) Uani 1 1 d . U . . .
H1DA H 1.1853 0.3570 0.0735 0.457 Uiso 1 1 calc R . . . .
H1DB H 1.2402 0.4199 0.0680 0.457 Uiso 1 1 calc R . . . .
H1DC H 1.1768 0.3844 0.0603 0.457 Uiso 1 1 calc R . . . .
C3AA C 0.7375(5) 0.2340(4) 0.19027(9) 0.240(5) Uani 1 1 d D U . . .
H3AA H 0.7701 0.2230 0.1908 0.288 Uiso 1 1 calc R . . . .
H3AB H 0.6973 0.1958 0.1905 0.288 Uiso 1 1 calc R . . . .
C4AA C 0.7438(8) 0.2799(7) 0.20275(10) 0.363(10) Uani 1 1 d D U . . .
H4AA H 0.7842 0.3171 0.2025 0.545 Uiso 1 1 calc R . . . .
H4AB H 0.7390 0.2582 0.2108 0.545 Uiso 1 1 calc R . . . .
H4AC H 0.7118 0.2911 0.2021 0.545 Uiso 1 1 calc R . . . .
C1AA C 0.7396(8) 0.8091(7) 0.04382(13) 0.295(6) Uani 1 1 d . U . . .
H1AD H 0.7709 0.8515 0.0457 0.442 Uiso 1 1 calc R . . . .
H1AE H 0.6989 0.8052 0.0442 0.442 Uiso 1 1 calc R . . . .
H1AF H 0.7465 0.7982 0.0352 0.442 Uiso 1 1 calc R . . . .
C2AA C 0.7709(4) 0.4066(5) 0.04364(12) 0.220(4) Uani 1 1 d . U . . .
H2AA H 0.7420 0.3673 0.0394 0.264 Uiso 1 1 calc R . . . .
H2AB H 0.7502 0.4101 0.0514 0.264 Uiso 1 1 calc R . . . .
C0AA C 0.7435(7) 0.7640(7) 0.05418(12) 0.262(5) Uani 1 1 d . U . . .
H0AA H 0.7382 0.7760 0.0629 0.314 Uiso 1 1 calc R . . . .
H0AB H 0.7102 0.7214 0.0526 0.314 Uiso 1 1 calc R . . . .
C5AA C 0.7811(6) 0.4601(6) 0.03418(13) 0.256(5) Uani 1 1 d . U . . .
H5AA H 0.8067 0.4997 0.0384 0.385 Uiso 1 1 calc R . . . .
H5AB H 0.7414 0.4559 0.0319 0.385 Uiso 1 1 calc R . . . .
H5AC H 0.8015 0.4579 0.0264 0.385 Uiso 1 1 calc R . . . .


_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 C9 1.260(4) . ?
N1 C12 1.477(4) . ?
N2 C10 1.471(4) . ?
N2 C34 1.254(5) . ?
C3 C5 1.395(5) . ?
C3 C6 1.394(5) . ?
C3 C9 1.465(5) . ?
C4 C7 1.400(5) . ?
C4 C8 1.397(5) . ?
C4 C11 1.472(5) . ?
C5 C7 1.362(5) . ?
C6 C8 1.376(5) . ?
C7 C14 1.513(5) . ?
C10 C12 1.521(5) . ?
C10 C15 1.503(5) . ?
C11 C16 1.405(5) . ?
C11 C16 1.419(5) 3_665 ?
C12 C13 1.512(5) . ?
C13 C20 1.386(6) . ?
C13 C23 1.388(5) . ?
C14 C16 1.520(5) 3_665 ?
C14 C27 1.552(6) . ?
C14 C30 1.562(6) . ?
C15 C17 1.344(5) . ?
C15 C22 1.388(6) . ?
C16 C11 1.419(5) 2_655 ?
C16 C14 1.520(5) 2_655 ?
C17 C24 1.406(6) . ?
N18 C31 1.479(6) . ?
N18 C38 1.242(6) . ?
N19 C39 1.288(5) . ?
N19 C56 1.459(6) . ?
C20 C53 1.398(6) . ?
C21 C26 1.393(6) . ?
C21 C45 1.378(6) . ?
C22 C40 1.377(6) . ?
C23 C65 1.375(7) . ?
C24 C29 1.370(7) . ?
C25 C44 1.389(6) . ?
C25 C49 1.491(6) . ?
C25 C58 1.418(7) . ?
C26 C32 1.380(6) . ?
C26 C35 1.501(6) . ?
C27 C78 1.483(8) . ?
C28 C37 1.380(6) . ?
C28 C39 1.469(6) . ?
C28 C46 1.412(6) . ?
C29 C40 1.314(8) . ?
C30 C72 1.515(7) . ?
C31 C42 1.523(6) . ?
C31 C56 1.547(7) . ?
C32 C51 1.504(6) . ?
C32 C68 1.395(6) . ?
C33 C36 1.366(6) . ?
C33 C50 1.392(7) . ?
C34 C45 1.494(6) . ?
C35 C47 1.530(7) . ?
C35 C61 1.547(6) . ?
C35 C66 1.563(7) . ?
C36 C38 1.477(7) . ?
C36 C54 1.396(7) . ?
C37 C44 1.401(6) . ?
C41 C44 1.494(7) . ?
C41 C55 1.537(6) . ?
C41 C67 1.545(7) . ?
C41 C77 1.537(8) . ?
C42 C48 1.367(6) . ?
C42 C70 1.366(7) . ?
C43 C50 1.365(6) . ?
C43 C59 1.485(6) . ?
C43 C60 1.407(6) . ?
C45 C62 1.344(7) . ?
C46 C58 1.368(6) . ?
C47 C76 1.505(8) . ?
C48 C63 1.383(7) . ?
C49 C55 1.415(6) . ?
C49 C61 1.393(6) . ?
C50 C52 1.521(6) . ?
C51 C61 1.413(6) . ?
C51 C69 1.390(6) . ?
C52 C69 1.512(7) 2_655 ?
C52 C73 1.549(8) . ?
C52 C80 1.563(9) . ?
C53 C64 1.397(8) . ?
C54 C60 1.372(7) . ?
C55 C59 1.390(6) 3_665 ?
C56 C57 1.576(8) . ?
C57 C74 1.387(9) . ?
C57 C75 1.334(8) . ?
C59 C55 1.390(6) 2_655 ?
C59 C69 1.426(6) 2_655 ?
C62 C68 1.385(7) . ?
C63 C71 1.321(8) . ?
C64 C65 1.355(8) . ?
C66 C87 1.487(8) . ?
C67 C85 1.417(10) . ?
C69 C52 1.512(7) 3_665 ?
C69 C59 1.426(6) 3_665 ?
C70 C79 1.371(7) . ?
C71 C79 1.378(8) . ?
C72 C3AA 1.526(9) . ?
C73 C82 1.510(10) . ?
C74 C100 1.351(10) . ?
C75 C83 1.489(10) . ?
C76 C90 1.514(8) . ?
C77 C95 1.477(9) . ?
C78 C18 1.578(8) . ?
C80 C119 1.456(12) . ?
C82 C89 1.532(10) . ?
C83 C92 1.332(12) . ?
C85 C96 1.557(9) . ?
C87 C103 1.516(11) . ?
C89 C106 1.377(11) . ?
C90 C1 1.362(8) . ?
C92 C100 1.339(13) . ?
C95 C2AA 1.555(12) . ?
C96 C1A 1.511(12) . ?
C103 C1D 1.640(13) . ?
C119 C0AA 1.482(14) . ?
C18 C1B 1.533(12) . ?
C3AA C4AA 1.660(13) . ?
C1AA C0AA 1.573(14) . ?
C2AA C5AA 1.551(12) . ?

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
C9 N1 C12 117.0(3) . . ?
C34 N2 C10 117.5(3) . . ?
C5 C3 C9 122.8(3) . . ?
C6 C3 C5 118.0(3) . . ?
C6 C3 C9 119.2(3) . . ?
C7 C4 C11 108.6(3) . . ?
C8 C4 C7 117.2(3) . . ?
C8 C4 C11 134.2(3) . . ?
C7 C5 C3 120.6(3) . . ?
C8 C6 C3 121.3(3) . . ?
C4 C7 C14 111.1(3) . . ?
C5 C7 C4 122.1(3) . . ?
C5 C7 C14 126.8(3) . . ?
C6 C8 C4 120.9(3) . . ?
N1 C9 C3 122.3(3) . . ?
N2 C10 C12 108.4(3) . . ?
N2 C10 C15 108.6(3) . . ?
C15 C10 C12 114.2(3) . . ?
C16 C11 C4 132.6(3) . . ?
C16 C11 C4 107.9(3) 3_665 . ?
C16 C11 C16 119.4(3) . 3_665 ?
N1 C12 C10 108.5(3) . . ?
N1 C12 C13 108.3(3) . . ?
C13 C12 C10 114.3(3) . . ?
C20 C13 C12 120.8(3) . . ?
C20 C13 C23 118.3(4) . . ?
C23 C13 C12 120.8(4) . . ?
C7 C14 C16 101.9(3) . 3_665 ?
C7 C14 C27 108.6(3) . . ?
C7 C14 C30 108.7(3) . . ?
C16 C14 C27 112.8(3) 3_665 . ?
C16 C14 C30 112.0(3) 3_665 . ?
C27 C14 C30 112.3(3) . . ?
C17 C15 C10 122.0(4) . . ?
C17 C15 C22 117.2(4) . . ?
C22 C15 C10 120.7(4) . . ?
C11 C16 C11 120.6(3) . 2_655 ?
C11 C16 C14 129.0(3) . 2_655 ?
C11 C16 C14 110.4(3) 2_655 2_655 ?
C15 C17 C24 121.5(5) . . ?
C38 N18 C31 115.7(4) . . ?
C39 N19 C56 116.8(4) . . ?
C13 C20 C53 120.5(5) . . ?
C45 C21 C26 119.9(4) . . ?
C40 C22 C15 120.7(5) . . ?
C65 C23 C13 121.8(5) . . ?
C29 C24 C17 119.2(5) . . ?
C44 C25 C49 108.0(4) . . ?
C44 C25 C58 118.2(4) . . ?
C58 C25 C49 133.8(4) . . ?
C21 C26 C35 125.7(4) . . ?
C32 C26 C21 120.4(4) . . ?
C32 C26 C35 113.9(4) . . ?
C78 C27 C14 114.8(4) . . ?
C37 C28 C39 123.2(4) . . ?
C37 C28 C46 118.6(4) . . ?
C46 C28 C39 118.0(5) . . ?
C40 C29 C24 119.6(5) . . ?
C72 C30 C14 114.7(4) . . ?
N18 C31 C42 109.8(4) . . ?
N18 C31 C56 107.6(3) . . ?
C42 C31 C56 112.2(4) . . ?
C26 C32 C51 107.6(4) . . ?
C26 C32 C68 119.6(4) . . ?
C68 C32 C51 132.8(5) . . ?
C36 C33 C50 120.2(5) . . ?
N2 C34 C45 123.8(4) . . ?
C26 C35 C47 108.4(4) . . ?
C26 C35 C61 100.2(4) . . ?
C26 C35 C66 108.7(4) . . ?
C47 C35 C61 113.8(4) . . ?
C47 C35 C66 112.4(4) . . ?
C61 C35 C66 112.5(4) . . ?
C33 C36 C38 122.8(5) . . ?
C33 C36 C54 117.0(5) . . ?
C54 C36 C38 120.2(4) . . ?
C28 C37 C44 120.3(4) . . ?
N18 C38 C36 123.0(4) . . ?
N19 C39 C28 120.6(4) . . ?
C29 C40 C22 121.8(6) . . ?
C44 C41 C55 101.8(4) . . ?
C44 C41 C67 109.7(4) . . ?
C44 C41 C77 109.4(4) . . ?
C55 C41 C67 111.4(4) . . ?
C77 C41 C55 113.6(4) . . ?
C77 C41 C67 110.5(4) . . ?
C48 C42 C31 120.8(5) . . ?
C70 C42 C31 122.2(4) . . ?
C70 C42 C48 116.9(5) . . ?
C50 C43 C59 109.9(4) . . ?
C50 C43 C60 116.8(4) . . ?
C60 C43 C59 133.3(4) . . ?
C25 C44 C37 121.3(4) . . ?
C25 C44 C41 112.4(4) . . ?
C37 C44 C41 126.4(4) . . ?
C21 C45 C34 120.8(4) . . ?
C62 C45 C21 118.9(4) . . ?
C62 C45 C34 120.3(4) . . ?
C58 C46 C28 121.4(5) . . ?
C76 C47 C35 116.2(4) . . ?
C42 C48 C63 120.9(6) . . ?
C55 C49 C25 107.8(4) . . ?
C61 C49 C25 132.7(4) . . ?
C61 C49 C55 119.5(4) . . ?
C33 C50 C52 125.6(4) . . ?
C43 C50 C33 123.4(4) . . ?
C43 C50 C52 111.0(4) . . ?
C61 C51 C32 107.1(4) . . ?
C69 C51 C32 132.2(4) . . ?
C69 C51 C61 120.6(4) . . ?
C50 C52 C73 107.4(5) . . ?
C50 C52 C80 108.6(4) . . ?
C69 C52 C50 101.9(4) 2_655 . ?
C69 C52 C73 115.4(4) 2_655 . ?
C69 C52 C80 110.7(5) 2_655 . ?
C73 C52 C80 112.1(5) . . ?
C64 C53 C20 118.7(5) . . ?
C60 C54 C36 123.1(5) . . ?
C49 C55 C41 110.0(4) . . ?
C59 C55 C41 129.4(4) 3_665 . ?
C59 C55 C49 120.7(4) 3_665 . ?
N19 C56 C31 108.1(4) . . ?
N19 C56 C57 107.9(4) . . ?
C31 C56 C57 112.4(3) . . ?
C74 C57 C56 120.1(6) . . ?
C75 C57 C56 120.8(6) . . ?
C75 C57 C74 118.9(7) . . ?
C46 C58 C25 120.2(4) . . ?
C55 C59 C43 133.8(4) 2_655 . ?
C55 C59 C69 119.7(4) 2_655 2_655 ?
C69 C59 C43 106.5(4) 2_655 . ?
C54 C60 C43 119.6(5) . . ?
C49 C61 C35 128.7(4) . . ?
C49 C61 C51 120.0(4) . . ?
C51 C61 C35 111.2(3) . . ?
C45 C62 C68 123.5(5) . . ?
C71 C63 C48 121.3(6) . . ?
C65 C64 C53 121.1(5) . . ?
C64 C65 C23 119.5(5) . . ?
C87 C66 C35 116.8(5) . . ?
C85 C67 C41 117.9(5) . . ?
C62 C68 C32 117.7(5) . . ?
C51 C69 C52 129.9(4) . 3_665 ?
C51 C69 C59 119.4(4) . 3_665 ?
C59 C69 C52 110.7(4) 3_665 3_665 ?
C42 C70 C79 122.0(5) . . ?
C63 C71 C79 119.2(6) . . ?
C30 C72 C3AA 114.9(6) . . ?
C82 C73 C52 114.6(5) . . ?
C100 C74 C57 125.1(8) . . ?
C57 C75 C83 118.1(8) . . ?
C47 C76 C90 116.1(5) . . ?
C95 C77 C41 115.5(5) . . ?
C27 C78 C18 118.0(6) . . ?
C70 C79 C71 119.4(6) . . ?
C119 C80 C52 117.2(6) . . ?
C73 C82 C89 116.5(8) . . ?
C92 C83 C75 116.3(9) . . ?
C67 C85 C96 109.1(6) . . ?
C66 C87 C103 112.3(6) . . ?
C106 C89 C82 119.1(8) . . ?
C1 C90 C76 113.9(7) . . ?
C83 C92 C100 127.0(12) . . ?
C77 C95 C2AA 112.7(8) . . ?
C1A C96 C85 112.8(7) . . ?
C92 C100 C74 114.6(10) . . ?
C87 C103 C1D 109.8(8) . . ?
C80 C119 C0AA 129.1(9) . . ?
C1B C18 C78 111.2(7) . . ?
C72 C3AA C4AA 107.9(8) . . ?
C5AA C2AA C95 118.8(8) . . ?
C119 C0AA C1AA 110.0(10) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.454 -0.678 -0.139 20967.8 8090.7 ?
2 0.000 0.000 0.248 207.0 78.8 ?
3 0.000 0.000 0.752 207.0 79.0 ?
4 0.333 0.667 0.419 207.0 79.0 ?
5 0.333 0.667 0.915 207.0 78.8 ?
6 0.667 0.333 0.085 207.0 79.0 ?
7 0.667 0.333 0.581 207.0 78.8 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_racemic-CHDA-FRP
_database_code_depnum_ccdc_archive 'CCDC 1562100'
_audit_update_record             
;
2017-10-05 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;
_audit_creation_date             2017-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2013-2
_chemical_name_common            FRP-7
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C252 H324 N12'
_chemical_formula_sum            'C252 H324 N12'
_chemical_formula_weight         3521.21
_chemical_melting_point          'not measured'
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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   27.8827(6)
_cell_length_b                   27.8827(6)
_cell_length_c                   25.2681(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     17012.7(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16658
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.5430
_cell_measurement_theta_min      4.6980
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.687
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
distilled solvent were used
;
_exptl_transmission_factor_max   'not measured'
_exptl_transmission_factor_min   'not measured'
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            99624
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.756
_diffrn_reflns_theta_min         3.498
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  35.00   1.00   10.00    --  -40.84  37.00-180.00   95
  2  ω    -70.00  33.00   1.00   10.00    --  -40.84  57.00 -60.00  103
  3  ω   -113.00 -14.00   1.00   10.00    --  -40.84 -43.00   9.00   99
  4  ω    102.00 177.00   1.00   32.50    --  108.22 125.00-120.00   75
  5  ω     33.00 122.00   1.00   32.50    --  108.22-125.00 120.00   89
  6  ω     98.00 174.00   1.00   32.50    --  108.22  45.00 -60.00   76
  7  ω    137.00 178.00   1.00   32.50    --  108.22  61.00 -30.00   41
  8  ω     78.00 116.00   1.00   32.50    --  108.22  61.00 -30.00   38
  9  ω     32.00 109.00   1.00   32.50    --  108.22 -94.00-180.00   77
 10  ω     51.00 170.00   1.00   32.50    --  108.22 -15.00 -90.00  119
 11  ω     34.00 123.00   1.00   32.50    --  108.22 -45.00-180.00   89
 12  ω     54.00 142.00   1.00   32.50    --  108.22 -77.00 -90.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0600125000
_diffrn_orient_matrix_UB_12      -0.0486386000
_diffrn_orient_matrix_UB_13      0.0028631000
_diffrn_orient_matrix_UB_21      -0.0167314000
_diffrn_orient_matrix_UB_22      0.0361392000
_diffrn_orient_matrix_UB_23      0.0323979000
_diffrn_orient_matrix_UB_31      -0.0137938000
_diffrn_orient_matrix_UB_32      0.0200385000
_diffrn_orient_matrix_UB_33      -0.0515491000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                12865
_reflns_number_total             22555
_reflns_odcompleteness_completeness 99.98
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         22555
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0971
_refine_ls_restrained_S_all      1.108
_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)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2951
_refine_ls_wR_factor_ref         0.3293
_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 Ternary CH refined with riding coordinates:
 C21(H21), C28(H28), C39(H39), C48(H48)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C35(H35A,H35B), C41(H41A,H41B), C43(H43A,
 H43B), C45(H45A,H45B), C46(H46A,H46B), C51(H51A,H51B), C52(H52A,H52B),
 C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C60(H60A,H60B), C61(H61A,H61B),
  C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,
 H66B), C67(H67A,H67B), C68(H68A,H68B), C70(H70A,H70B), C71(H71A,H71B),
 C72(H72A,H72B), C75(H75A,H75B), C76(H76A,H76B), C78(H78A,H78B), C80(H80A,H80B),
  C85(H85A,H85B), C89(H89A,H89B), C94(H94A,H94B), C98(H98A,H98B)
2.c Me refined with riding coordinates:
 C74(H74A,H74B,H74C), C83(H83A,H83B,H83C), C86(H86A,H86B,H86C), C87(H87A,H87B,
 H87C), C90(H90A,H90B,H90C), C95(H95A,H95B,H95C), C0AA(H0AA,H0AB,H0AC), C1(H1A,
 H1B,H1C)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C12(H12), C18(H18), C20(H20), C22(H22),
 C33(H33), C36(H36), C44(H44), C47(H47), C56(H56), C57(H57), C59(H59), C69(H69)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.78115(8) 0.10435(8) 0.95363(8) 0.0791(5) Uani 1 1 d . . . . .
N2 N 0.98104(8) 0.65138(7) 0.93447(8) 0.0769(5) Uani 1 1 d . . . . .
C3 C 0.94467(10) 0.54232(9) 0.89048(9) 0.0783(6) Uani 1 1 d . . . . .
H3 H 0.9399 0.5428 0.9269 0.094 Uiso 1 1 calc R . . . .
C4 C 0.80925(9) 0.19973(9) 0.94084(8) 0.0751(5) Uani 1 1 d . . . . .
C5 C 0.82094(10) 0.24878(9) 0.96446(9) 0.0806(6) Uani 1 1 d . . . . .
H5 H 0.8120 0.2488 0.9999 0.097 Uiso 1 1 calc R . . . .
C6 C 0.78357(9) 0.14731(9) 0.97108(9) 0.0727(5) Uani 1 1 d . . . . .
H6 H 0.7687 0.1464 1.0043 0.087 Uiso 1 1 calc R . . . .
C7 C 0.82202(11) 0.19976(10) 0.88716(9) 0.0847(6) Uani 1 1 d . . . . .
H7 H 0.8146 0.1670 0.8705 0.102 Uiso 1 1 calc R . . . .
C8 C 0.96454(11) 0.59117(9) 0.86087(9) 0.0850(6) Uani 1 1 d . . . . .
C9 C 0.95318(12) 0.38732(10) 0.66837(10) 0.0876(7) Uani 1 1 d . . . . .
C10 C 0.93228(10) 0.49350(9) 0.86540(9) 0.0800(6) Uani 1 1 d . . . . .
C11 C 0.84566(12) 0.24885(10) 0.85944(10) 0.0876(7) Uani 1 1 d . . . . .
C12 C 0.84578(11) 0.29835(10) 0.93673(9) 0.0858(6) Uani 1 1 d . . . . .
H12 H 0.8542 0.3312 0.9539 0.103 Uiso 1 1 calc R . . . .
C13 C 0.90800(11) 0.43675(9) 0.89156(9) 0.0813(6) Uani 1 1 d . . . . .
N14 N 0.96457(11) 0.38625(11) 0.41981(9) 0.1042(7) Uani 1 1 d . . . . .
C15 C 0.85800(11) 0.29899(9) 0.88355(9) 0.0804(6) Uani 1 1 d . . . . .
N16 N 1.01795(11) 0.37948(10) 0.51534(9) 0.1000(7) Uani 1 1 d . . . . .
C17 C 0.94058(11) 0.49111(9) 0.81171(9) 0.0833(6) Uani 1 1 d . . . . .
C18 C 0.97797(11) 0.64406(9) 0.88575(11) 0.0848(6) Uani 1 1 d . . . . .
H18 H 0.9845 0.6736 0.8640 0.102 Uiso 1 1 calc R . . . .
C19 C 0.88295(11) 0.34328(9) 0.84219(9) 0.0804(6) Uani 1 1 d . . . . .
C20 C 0.97319(12) 0.38820(11) 0.61837(10) 0.0925(7) Uani 1 1 d . . . . .
H20 H 0.9936 0.4217 0.6006 0.111 Uiso 1 1 calc R . . . .
C21 C 0.75452(10) 0.05446(9) 0.98662(10) 0.0826(6) Uani 1 1 d . . . . .
H21 H 0.7359 0.0605 1.0166 0.099 Uiso 1 1 calc R . . . .
C22 C 0.95745(15) 0.53901(11) 0.78147(11) 0.1084(10) Uani 1 1 d . . . . .
H22 H 0.9608 0.5380 0.7449 0.130 Uiso 1 1 calc R . . . .
C23 C 0.92419(11) 0.43271(9) 0.79780(9) 0.0817(6) Uani 1 1 d . . . . .
C24 C 0.90236(10) 0.40004(9) 0.84406(9) 0.0787(6) Uani 1 1 d . . . . .
C25 C 0.90985(13) 0.35090(10) 0.74963(10) 0.0910(7) Uani 1 1 d . . . . .
C26 C 0.92927(11) 0.40874(9) 0.75139(9) 0.0848(6) Uani 1 1 d . . . . .
C27 C 0.95584(12) 0.43585(10) 0.69827(9) 0.0900(7) Uani 1 1 d . . . . .
C28 C 0.99347(9) 0.70597(9) 0.95347(10) 0.0795(6) Uani 1 1 d . . . . .
H28 H 0.9986 0.7299 0.9230 0.095 Uiso 1 1 calc R . . . .
C29 C 0.86220(15) 0.25589(10) 0.80185(10) 0.1020(9) Uani 1 1 d . . . . .
C30 C 0.92326(15) 0.33760(11) 0.69679(10) 0.1023(9) Uani 1 1 d . . . . .
C31 C 0.85225(13) 0.42333(10) 0.91660(11) 0.0971(8) Uani 1 1 d . . . . .
H31A H 0.8388 0.3899 0.9376 0.117 Uiso 1 1 calc R . . . .
H31B H 0.8586 0.4532 0.9405 0.117 Uiso 1 1 calc R . . . .
C32 C 0.94898(13) 0.43683(10) 0.93256(9) 0.0942(8) Uani 1 1 d . . . . .
H32A H 0.9575 0.4662 0.9578 0.113 Uiso 1 1 calc R . . . .
H32B H 0.9305 0.4021 0.9517 0.113 Uiso 1 1 calc R . . . .
C33 C 0.98423(15) 0.33760(13) 0.54135(11) 0.1051(9) Uani 1 1 d . . . . .
H33 H 0.9718 0.3031 0.5260 0.126 Uiso 1 1 calc R . . . .
C34 C 0.88668(13) 0.31820(10) 0.79453(10) 0.0920(7) Uani 1 1 d . . . . .
C35 C 1.00324(14) 0.44442(13) 0.91118(11) 0.1015(8) Uani 1 1 d . . . . .
H35A H 0.9952 0.4138 0.8877 0.122 Uiso 1 1 calc R . . . .
H35B H 1.0210 0.4781 0.8903 0.122 Uiso 1 1 calc R . . . .
C36 C 0.96905(15) 0.58769(10) 0.80626(11) 0.1088(10) Uani 1 1 d . . . . .
H36 H 0.9803 0.6193 0.7858 0.131 Uiso 1 1 calc R . . . .
C37 C 0.96288(15) 0.33908(13) 0.59448(11) 0.1077(9) Uani 1 1 d . . . . .
C38 C 0.89540(14) 0.41213(15) 0.42691(12) 0.1097(9) Uani 1 1 d . . . . .
C39 C 1.02366(12) 0.40238(13) 0.42085(11) 0.0992(8) Uani 1 1 d . . . . .
H39 H 1.0462 0.4420 0.4288 0.119 Uiso 1 1 calc R . . . .
C40 C 0.79697(14) 0.34842(14) 0.42478(11) 0.1056(8) Uani 1 1 d . . . . .
C41 C 1.01627(14) 0.48387(12) 0.70354(11) 0.1049(9) Uani 1 1 d . . . . .
H41A H 1.0331 0.4925 0.6687 0.126 Uiso 1 1 calc R . . . .
H41B H 1.0158 0.5164 0.7164 0.126 Uiso 1 1 calc R . . . .
C42 C 0.70060(14) 0.30914(15) 0.42621(12) 0.1064(9) Uani 1 1 d . . . . .
C43 C 0.95773(12) 0.75707(12) 1.00726(13) 0.1031(9) Uani 1 1 d . . . . .
H43A H 0.9614 0.7808 0.9776 0.124 Uiso 1 1 calc R . . . .
H43B H 0.9272 0.7527 1.0291 0.124 Uiso 1 1 calc R . . . .
C44 C 0.85122(14) 0.35787(14) 0.42484(12) 0.1081(9) Uani 1 1 d . . . . .
H44 H 0.8577 0.3283 0.4235 0.130 Uiso 1 1 calc R . . . .
C45 C 1.04311(19) 0.44763(14) 0.95269(14) 0.1231(12) Uani 1 1 d . . . . .
H45A H 1.0525 0.4795 0.9749 0.148 Uiso 1 1 calc R . . . .
H45B H 1.0243 0.4150 0.9749 0.148 Uiso 1 1 calc R . . . .
C46 C 0.91960(15) 0.45401(11) 0.66693(11) 0.1030(9) Uani 1 1 d . . . . .
H46A H 0.9200 0.4846 0.6855 0.124 Uiso 1 1 calc R . . . .
H46B H 0.9364 0.4676 0.6325 0.124 Uiso 1 1 calc R . . . .
C47 C 0.95269(14) 0.42348(14) 0.42786(12) 0.1054(9) Uani 1 1 d . . . . .
H47 H 0.9811 0.4594 0.4346 0.127 Uiso 1 1 calc R . . . .
C48 C 1.03335(13) 0.36877(13) 0.46305(11) 0.0989(8) Uani 1 1 d . . . . .
H48 H 1.0100 0.3293 0.4549 0.119 Uiso 1 1 calc R . . . .
C49 C 0.72493(14) 0.36745(14) 0.42658(12) 0.1071(9) Uani 1 1 d . . . . .
C50 C 0.78593(13) 0.39303(14) 0.42663(13) 0.1079(9) Uani 1 1 d . . . . .
C51 C 1.04638(11) 0.73228(12) 0.98685(14) 0.1012(8) Uani 1 1 d . . . . .
H51A H 1.0771 0.7360 0.9657 0.121 Uiso 1 1 calc R . . . .
H51B H 1.0418 0.7086 1.0168 0.121 Uiso 1 1 calc R . . . .
C52 C 0.8090(2) 0.22228(12) 0.76878(11) 0.1301(14) Uani 1 1 d . . . . .
H52A H 0.7908 0.1840 0.7804 0.156 Uiso 1 1 calc R . . . .
H52B H 0.8195 0.2231 0.7320 0.156 Uiso 1 1 calc R . . . .
C53 C 1.05920(13) 0.78953(13) 1.00669(16) 0.1203(11) Uani 1 1 d . . . . .
H53A H 1.0926 0.8058 1.0280 0.144 Uiso 1 1 calc R . . . .
H53B H 1.0653 0.8137 0.9768 0.144 Uiso 1 1 calc R . . . .
C54 C 0.74277(16) 0.28390(14) 0.52597(13) 0.1139(9) Uani 1 1 d . . . . .
H54A H 0.7061 0.2796 0.5287 0.137 Uiso 1 1 calc R . . . .
H54B H 0.7693 0.3233 0.5260 0.137 Uiso 1 1 calc R . . . .
C55 C 0.74694(14) 0.26013(13) 0.47409(15) 0.1146(10) Uani 1 1 d . . . . .
H55A H 0.7167 0.2222 0.4717 0.138 Uiso 1 1 calc R . . . .
H55B H 0.7813 0.2592 0.4735 0.138 Uiso 1 1 calc R . . . .
C56 C 0.88390(16) 0.45639(16) 0.42928(16) 0.1274(12) Uani 1 1 d . . . . .
H56 H 0.9131 0.4926 0.4316 0.153 Uiso 1 1 calc R . . . .
C57 C 0.9330(2) 0.29055(13) 0.62159(13) 0.1415(16) Uani 1 1 d . . . . .
H57 H 0.9256 0.2575 0.6055 0.170 Uiso 1 1 calc R . . . .
C58 C 0.74524(14) 0.29263(14) 0.42445(13) 0.1087(9) Uani 1 1 d . . . . .
C59 C 0.83039(15) 0.44671(15) 0.42814(16) 0.1266(12) Uani 1 1 d . . . . .
H59 H 0.8240 0.4764 0.4284 0.152 Uiso 1 1 calc R . . . .
C60 C 1.03936(15) 0.39048(16) 0.36632(12) 0.1190(10) Uani 1 1 d . . . . .
H60A H 1.0151 0.3518 0.3574 0.143 Uiso 1 1 calc R . . . .
H60B H 1.0344 0.4128 0.3399 0.143 Uiso 1 1 calc R . . . .
C61 C 0.86073(17) 0.40967(16) 0.65891(14) 0.1210(10) Uani 1 1 d . . . . .
H61A H 0.8430 0.3990 0.6933 0.145 Uiso 1 1 calc R . . . .
H61B H 0.8605 0.3775 0.6440 0.145 Uiso 1 1 calc R . . . .
C62 C 0.9033(2) 0.23634(16) 0.79316(16) 0.1345(14) Uani 1 1 d . . . . .
H62A H 0.9098 0.2364 0.7555 0.161 Uiso 1 1 calc R . . . .
H62B H 0.8869 0.1984 0.8055 0.161 Uiso 1 1 calc R . . . .
C63 C 1.01104(14) 0.78396(15) 1.03966(16) 0.1250(12) Uani 1 1 d . . . . .
H63A H 1.0189 0.8203 1.0515 0.150 Uiso 1 1 calc R . . . .
H63B H 1.0064 0.7616 1.0707 0.150 Uiso 1 1 calc R . . . .
C64 C 0.76605(19) 0.24378(16) 0.77232(14) 0.1380(14) Uani 1 1 d . . . . .
H64A H 0.7623 0.2502 0.8094 0.166 Uiso 1 1 calc R . . . .
H64B H 0.7828 0.2796 0.7549 0.166 Uiso 1 1 calc R . . . .
C65 C 0.80779(15) 0.41518(16) 0.87807(15) 0.1217(11) Uani 1 1 d . . . . .
H65A H 0.7976 0.3822 0.8574 0.146 Uiso 1 1 calc R . . . .
H65B H 0.8227 0.4464 0.8539 0.146 Uiso 1 1 calc R . . . .
C66 C 1.09890(16) 0.40323(19) 0.36561(15) 0.1357(14) Uani 1 1 d . . . . .
H66A H 1.1073 0.3939 0.3312 0.163 Uiso 1 1 calc R . . . .
H66B H 1.1234 0.4426 0.3714 0.163 Uiso 1 1 calc R . . . .
C67 C 1.09331(14) 0.38291(19) 0.46341(15) 0.1248(11) Uani 1 1 d . . . . .
H67A H 1.0986 0.3606 0.4897 0.150 Uiso 1 1 calc R . . . .
H67B H 1.1170 0.4216 0.4725 0.150 Uiso 1 1 calc R . . . .
C68 C 1.05166(16) 0.47207(18) 0.73980(17) 0.1340(12) Uani 1 1 d . . . . .
H68A H 1.0503 0.4382 0.7285 0.161 Uiso 1 1 calc R . . . .
H68B H 1.0366 0.4662 0.7753 0.161 Uiso 1 1 calc R . . . .
C69 C 0.9134(2) 0.28913(13) 0.67282(13) 0.1448(17) Uani 1 1 d . . . . .
H69 H 0.8937 0.2556 0.6906 0.174 Uiso 1 1 calc R . . . .
C70 C 0.75574(17) 0.40952(18) 0.9040(2) 0.1502(16) Uani 1 1 d . . . . .
H70A H 0.7267 0.3973 0.8776 0.180 Uiso 1 1 calc R . . . .
H70B H 0.7433 0.3812 0.9312 0.180 Uiso 1 1 calc R . . . .
C71 C 0.8257(2) 0.4246(2) 0.62322(17) 0.1497(16) Uani 1 1 d . . . . .
H71A H 0.8249 0.4564 0.6379 0.180 Uiso 1 1 calc R . . . .
H71B H 0.7880 0.3939 0.6222 0.180 Uiso 1 1 calc R . . . .
C72 C 0.74293(19) 0.2638(2) 0.37159(19) 0.162(2) Uani 1 1 d . . . . .
H72A H 0.7080 0.2292 0.3696 0.195 Uiso 1 1 calc R . . . .
H72B H 0.7724 0.2549 0.3712 0.195 Uiso 1 1 calc R . . . .
C74 C 1.0944(2) 0.4518(2) 0.9338(2) 0.1639(18) Uani 1 1 d . . . . .
H74A H 1.0860 0.4200 0.9126 0.246 Uiso 1 1 calc R . . . .
H74B H 1.1166 0.4534 0.9635 0.246 Uiso 1 1 calc R . . . .
H74C H 1.1143 0.4848 0.9129 0.246 Uiso 1 1 calc R . . . .
C75 C 1.1122(2) 0.5190(3) 0.7408(2) 0.1710(19) Uani 1 1 d . . . . .
H75A H 1.1289 0.5209 0.7066 0.205 Uiso 1 1 calc R . . . .
H75B H 1.1132 0.5538 0.7466 0.205 Uiso 1 1 calc R . . . .
C76 C 0.9594(3) 0.2715(3) 0.8212(3) 0.193(3) Uani 1 1 d . . . . .
H76A H 0.9722 0.3100 0.8125 0.231 Uiso 1 1 calc R . . . .
H76B H 0.9523 0.2676 0.8590 0.231 Uiso 1 1 calc R . . . .
C78 C 1.10888(17) 0.3713(2) 0.40745(17) 0.1383(14) Uani 1 1 d . . . . .
H78A H 1.1476 0.3815 0.4071 0.166 Uiso 1 1 calc R . . . .
H78B H 1.0870 0.3320 0.3998 0.166 Uiso 1 1 calc R . . . .
C80 C 0.7489(3) 0.3012(3) 0.3189(2) 0.200(3) Uani 1 1 d . . . . .
H80A H 0.7230 0.3146 0.3226 0.240 Uiso 1 1 calc R . . . .
H80B H 0.7859 0.3333 0.3191 0.240 Uiso 1 1 calc R . . . .
C83 C 0.8495(2) 0.4385(2) 0.56574(19) 0.1632(18) Uani 1 1 d . . . . .
H83A H 0.8863 0.4699 0.5666 0.245 Uiso 1 1 calc R . . . .
H83B H 0.8263 0.4467 0.5441 0.245 Uiso 1 1 calc R . . . .
H83C H 0.8506 0.4072 0.5513 0.245 Uiso 1 1 calc R . . . .
C85 C 0.75294(19) 0.2579(2) 0.5746(2) 0.1609(18) Uani 1 1 d . . . . .
H85A H 0.7464 0.2741 0.6058 0.193 Uiso 1 1 calc R . . . .
H85B H 0.7258 0.2187 0.5747 0.193 Uiso 1 1 calc R . . . .
C86 C 0.7637(3) 0.4600(2) 0.9276(3) 0.187(2) Uani 1 1 d . . . . .
H86A H 0.7917 0.4719 0.9544 0.281 Uiso 1 1 calc R . . . .
H86B H 0.7296 0.4536 0.9431 0.281 Uiso 1 1 calc R . . . .
H86C H 0.7752 0.4881 0.9008 0.281 Uiso 1 1 calc R . . . .
C87 C 0.8072(3) 0.2638(3) 0.5791(3) 0.201(2) Uani 1 1 d . . . . .
H87A H 0.8138 0.2467 0.5492 0.301 Uiso 1 1 calc R . . . .
H87B H 0.8092 0.2463 0.6111 0.301 Uiso 1 1 calc R . . . .
H87C H 0.8347 0.3024 0.5801 0.301 Uiso 1 1 calc R . . . .
C89 C 0.7068(3) 0.2086(2) 0.7496(2) 0.186(2) Uani 1 1 d . . . . .
H89A H 0.7094 0.1978 0.7137 0.223 Uiso 1 1 calc R . . . .
H89B H 0.6869 0.1751 0.7704 0.223 Uiso 1 1 calc R . . . .
C90 C 1.1458(3) 0.5119(4) 0.7825(4) 0.275(5) Uani 1 1 d . . . . .
H90A H 1.1301 0.5108 0.8166 0.412 Uiso 1 1 calc R . . . .
H90B H 1.1831 0.5425 0.7812 0.412 Uiso 1 1 calc R . . . .
H90C H 1.1459 0.4780 0.7765 0.412 Uiso 1 1 calc R . . . .
C94 C 1.0060(4) 0.2614(5) 0.8111(4) 0.271(5) Uani 1 1 d . . . . .
H94A H 0.9987 0.2280 0.8297 0.325 Uiso 1 1 calc R . . . .
H94B H 1.0069 0.2546 0.7736 0.325 Uiso 1 1 calc R . . . .
C95 C 0.6743(4) 0.2384(3) 0.7491(3) 0.239(4) Uani 1 1 d . . . . .
H95A H 0.6701 0.2479 0.7847 0.359 Uiso 1 1 calc R . . . .
H95B H 0.6384 0.2147 0.7340 0.359 Uiso 1 1 calc R . . . .
H95C H 0.6935 0.2715 0.7283 0.359 Uiso 1 1 calc R . . . .
C98 C 0.7404(4) 0.2764(4) 0.2705(3) 0.254(4) Uani 1 1 d . . . . .
H98A H 0.7029 0.2454 0.2684 0.305 Uiso 1 1 calc R . . . .
H98B H 0.7656 0.2623 0.2658 0.305 Uiso 1 1 calc R . . . .
C0AA C 0.7495(5) 0.3168(5) 0.2276(4) 0.275(5) Uani 1 1 d . . . . .
H0AA H 0.7242 0.3304 0.2320 0.413 Uiso 1 1 calc R . . . .
H0AB H 0.7433 0.2988 0.1939 0.413 Uiso 1 1 calc R . . . .
H0AC H 0.7869 0.3471 0.2294 0.413 Uiso 1 1 calc R . . . .
C1 C 1.0580(4) 0.3041(6) 0.8262(7) 0.417(10) Uani 1 1 d . . . . .
H1A H 1.0653 0.3378 0.8091 0.625 Uiso 1 1 calc R . . . .
H1B H 1.0857 0.2950 0.8161 0.625 Uiso 1 1 calc R . . . .
H1C H 1.0589 0.3088 0.8639 0.625 Uiso 1 1 calc R . . . .


_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 C6 1.246(3) . ?
N1 C21 1.466(3) . ?
N2 C18 1.244(3) . ?
N2 C28 1.463(3) . ?
C3 C8 1.402(3) . ?
C3 C10 1.380(3) . ?
C4 C5 1.374(3) . ?
C4 C6 1.479(3) . ?
C4 C7 1.402(3) . ?
C5 C12 1.387(3) . ?
C7 C11 1.377(3) . ?
C8 C18 1.469(3) . ?
C8 C36 1.393(4) . ?
C9 C20 1.376(3) . ?
C9 C27 1.519(4) . ?
C9 C30 1.406(3) . ?
C10 C13 1.526(3) . ?
C10 C17 1.383(3) . ?
C11 C15 1.401(3) . ?
C11 C29 1.509(3) . ?
C12 C15 1.384(3) . ?
C13 C24 1.534(3) . ?
C13 C31 1.541(4) . ?
C13 C32 1.541(4) . ?
N14 C39 1.475(4) . ?
N14 C47 1.254(4) . ?
C15 C19 1.497(3) . ?
N16 C33 1.258(4) . ?
N16 C48 1.466(3) . ?
C17 C22 1.400(3) . ?
C17 C23 1.497(3) . ?
C19 C24 1.394(3) . ?
C19 C34 1.422(3) . ?
C20 C37 1.389(4) . ?
C21 C28 1.515(4) 3_665 ?
C21 C43 1.541(4) 3_665 ?
C22 C36 1.378(4) . ?
C23 C24 1.418(3) . ?
C23 C26 1.392(3) . ?
C25 C26 1.422(3) . ?
C25 C30 1.483(3) . ?
C25 C34 1.395(3) . ?
C26 C27 1.537(3) . ?
C27 C41 1.547(4) . ?
C27 C46 1.554(4) . ?
C28 C21 1.515(4) 2_655 ?
C28 C51 1.531(3) . ?
C29 C34 1.527(3) . ?
C29 C52 1.544(5) . ?
C29 C62 1.510(5) . ?
C30 C69 1.377(4) . ?
C31 C65 1.502(5) . ?
C32 C35 1.518(4) . ?
C33 C37 1.478(4) . ?
C35 C45 1.498(4) . ?
C37 C57 1.366(4) . ?
C38 C44 1.395(5) . ?
C38 C47 1.465(5) . ?
C38 C56 1.423(5) . ?
C39 C48 1.530(4) . ?
C39 C60 1.531(4) . ?
C40 C44 1.400(5) . ?
C40 C50 1.424(5) . ?
C40 C58 1.502(5) . ?
C41 C68 1.499(5) . ?
C42 C49 1.410(5) 3_665 ?
C42 C49 1.414(5) . ?
C42 C58 1.528(5) . ?
C43 C21 1.541(4) 2_655 ?
C43 C63 1.526(4) . ?
C45 C74 1.455(6) . ?
C46 C61 1.495(5) . ?
C48 C67 1.514(5) . ?
C49 C42 1.410(5) 2_655 ?
C49 C50 1.479(5) . ?
C50 C59 1.387(5) . ?
C51 C53 1.535(4) . ?
C52 C64 1.589(6) . ?
C53 C63 1.521(5) . ?
C54 C55 1.499(5) . ?
C54 C85 1.524(6) . ?
C55 C58 1.562(5) . ?
C56 C59 1.378(5) . ?
C57 C69 1.399(4) . ?
C58 C72 1.544(5) . ?
C60 C66 1.514(5) . ?
C61 C71 1.533(5) . ?
C62 C76 1.541(8) . ?
C64 C89 1.549(7) . ?
C65 C70 1.527(5) . ?
C66 C78 1.495(6) . ?
C67 C78 1.560(5) . ?
C68 C75 1.534(6) . ?
C70 C86 1.438(6) . ?
C71 C83 1.563(7) . ?
C72 C80 1.647(8) . ?
C75 C90 1.484(9) . ?
C76 C94 1.484(9) . ?
C80 C98 1.366(8) . ?
C85 C87 1.442(8) . ?
C89 C95 1.504(9) . ?
C94 C1 1.393(14) . ?
C98 C0AA 1.488(11) . ?

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
C6 N1 C21 118.0(2) . . ?
C18 N2 C28 117.2(2) . . ?
C10 C3 C8 119.7(2) . . ?
C5 C4 C6 121.1(2) . . ?
C5 C4 C7 119.07(19) . . ?
C7 C4 C6 119.8(2) . . ?
C4 C5 C12 121.6(2) . . ?
N1 C6 C4 122.3(2) . . ?
C11 C7 C4 119.2(2) . . ?
C3 C8 C18 121.7(2) . . ?
C36 C8 C3 117.8(2) . . ?
C36 C8 C18 120.5(2) . . ?
C20 C9 C27 127.0(2) . . ?
C20 C9 C30 121.5(2) . . ?
C30 C9 C27 111.4(2) . . ?
C3 C10 C13 125.9(2) . . ?
C3 C10 C17 122.2(2) . . ?
C17 C10 C13 111.9(2) . . ?
C7 C11 C15 121.8(2) . . ?
C7 C11 C29 125.7(2) . . ?
C15 C11 C29 112.51(19) . . ?
C15 C12 C5 120.0(2) . . ?
C10 C13 C24 101.37(17) . . ?
C10 C13 C31 107.5(2) . . ?
C10 C13 C32 110.2(2) . . ?
C24 C13 C31 113.9(2) . . ?
C24 C13 C32 110.8(2) . . ?
C31 C13 C32 112.4(2) . . ?
C47 N14 C39 117.5(3) . . ?
C11 C15 C19 107.48(19) . . ?
C12 C15 C11 118.2(2) . . ?
C12 C15 C19 134.3(2) . . ?
C33 N16 C48 116.2(3) . . ?
C10 C17 C22 118.3(2) . . ?
C10 C17 C23 108.37(19) . . ?
C22 C17 C23 133.2(2) . . ?
N2 C18 C8 123.4(2) . . ?
C24 C19 C15 132.0(2) . . ?
C24 C19 C34 120.30(19) . . ?
C34 C19 C15 107.68(19) . . ?
C9 C20 C37 119.9(2) . . ?
N1 C21 C28 108.90(19) . 3_665 ?
N1 C21 C43 108.7(2) . 3_665 ?
C28 C21 C43 110.3(2) 3_665 3_665 ?
C36 C22 C17 119.5(2) . . ?
C24 C23 C17 107.75(19) . . ?
C26 C23 C17 132.2(2) . . ?
C26 C23 C24 120.0(2) . . ?
C19 C24 C13 129.51(19) . . ?
C19 C24 C23 120.0(2) . . ?
C23 C24 C13 110.39(18) . . ?
C26 C25 C30 108.13(19) . . ?
C34 C25 C26 120.3(2) . . ?
C34 C25 C30 131.4(2) . . ?
C23 C26 C25 119.9(2) . . ?
C23 C26 C27 129.8(2) . . ?
C25 C26 C27 110.3(2) . . ?
C9 C27 C26 101.50(18) . . ?
C9 C27 C41 111.1(2) . . ?
C9 C27 C46 106.7(2) . . ?
C26 C27 C41 113.5(2) . . ?
C26 C27 C46 111.9(2) . . ?
C41 C27 C46 111.5(2) . . ?
N2 C28 C21 109.34(18) . 2_655 ?
N2 C28 C51 110.5(2) . . ?
C21 C28 C51 109.5(2) 2_655 . ?
C11 C29 C34 101.45(19) . . ?
C11 C29 C52 107.7(3) . . ?
C11 C29 C62 109.3(3) . . ?
C34 C29 C52 111.9(3) . . ?
C62 C29 C34 113.9(3) . . ?
C62 C29 C52 111.9(3) . . ?
C9 C30 C25 108.2(2) . . ?
C69 C30 C9 118.2(2) . . ?
C69 C30 C25 133.6(2) . . ?
C65 C31 C13 115.3(2) . . ?
C35 C32 C13 116.6(2) . . ?
N16 C33 C37 125.0(3) . . ?
C19 C34 C29 110.83(19) . . ?
C25 C34 C19 119.4(2) . . ?
C25 C34 C29 129.7(2) . . ?
C45 C35 C32 114.6(3) . . ?
C22 C36 C8 122.3(2) . . ?
C20 C37 C33 122.3(3) . . ?
C57 C37 C20 118.8(2) . . ?
C57 C37 C33 118.8(3) . . ?
C44 C38 C47 120.7(3) . . ?
C44 C38 C56 118.8(3) . . ?
C56 C38 C47 120.4(3) . . ?
N14 C39 C48 109.8(2) . . ?
N14 C39 C60 108.3(3) . . ?
C48 C39 C60 109.7(3) . . ?
C44 C40 C50 121.4(3) . . ?
C44 C40 C58 125.6(3) . . ?
C50 C40 C58 112.9(3) . . ?
C68 C41 C27 114.5(3) . . ?
C49 C42 C49 120.2(3) 3_665 . ?
C49 C42 C58 129.2(3) 3_665 . ?
C49 C42 C58 110.6(3) . . ?
C63 C43 C21 110.3(2) . 2_655 ?
C38 C44 C40 119.3(3) . . ?
C74 C45 C35 116.4(3) . . ?
C61 C46 C27 115.1(2) . . ?
N14 C47 C38 121.9(3) . . ?
N16 C48 C39 110.1(2) . . ?
N16 C48 C67 109.8(3) . . ?
C67 C48 C39 110.8(3) . . ?
C42 C49 C42 119.7(3) 2_655 . ?
C42 C49 C50 131.0(3) 2_655 . ?
C42 C49 C50 109.2(3) . . ?
C40 C50 C49 106.1(3) . . ?
C59 C50 C40 118.5(3) . . ?
C59 C50 C49 135.4(3) . . ?
C28 C51 C53 110.2(2) . . ?
C29 C52 C64 114.6(2) . . ?
C63 C53 C51 109.8(3) . . ?
C55 C54 C85 114.9(4) . . ?
C54 C55 C58 114.5(3) . . ?
C59 C56 C38 121.4(4) . . ?
C37 C57 C69 121.9(3) . . ?
C40 C58 C42 101.1(3) . . ?
C40 C58 C55 107.7(3) . . ?
C40 C58 C72 108.2(3) . . ?
C42 C58 C55 114.6(3) . . ?
C42 C58 C72 110.7(3) . . ?
C72 C58 C55 113.4(3) . . ?
C56 C59 C50 120.5(3) . . ?
C66 C60 C39 111.0(3) . . ?
C46 C61 C71 116.1(3) . . ?
C29 C62 C76 114.5(3) . . ?
C53 C63 C43 110.5(3) . . ?
C89 C64 C52 120.5(4) . . ?
C31 C65 C70 114.0(3) . . ?
C78 C66 C60 111.1(3) . . ?
C48 C67 C78 109.0(3) . . ?
C41 C68 C75 112.8(4) . . ?
C30 C69 C57 119.7(3) . . ?
C86 C70 C65 113.7(4) . . ?
C61 C71 C83 111.3(4) . . ?
C58 C72 C80 113.9(4) . . ?
C90 C75 C68 113.4(6) . . ?
C94 C76 C62 120.5(7) . . ?
C66 C78 C67 111.3(3) . . ?
C98 C80 C72 117.9(7) . . ?
C87 C85 C54 116.4(4) . . ?
C95 C89 C64 113.6(5) . . ?
C1 C94 C76 115.3(12) . . ?
C80 C98 C0AA 110.4(9) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.804 -0.601 -0.732 7702.9 1593.5 ?
2 0.333 0.667 0.374 60.2 0.0 ?
3 0.333 0.667 0.195 13.2 0.0 ?
4 0.667 0.333 0.626 60.2 0.0 ?
5 0.667 0.333 0.805 13.2 0.0 ?

_olex2_date_sample_data_collection 2017-07-10
_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 1.451
_oxdiff_exptl_absorpt_empirical_full_min 0.771
