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

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

data_05a
_database_code_depnum_ccdc_archive 'CCDC 1971785'
loop_
_audit_author_name
_audit_author_address
'Fan Ni'
;Wuhan University
China
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-10-30 downloaded from the CCDC.
;
_audit_creation_date             2019-06-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H28 N4'
_chemical_formula_sum            'C41 H28 N4'
_chemical_formula_weight         576.67
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   17.0490(3)
_cell_length_b                   14.1638(2)
_cell_length_c                   25.7784(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.8957(18)
_cell_angle_gamma                90
_cell_volume                     6042.75(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15089
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.2850
_cell_measurement_theta_min      2.6280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41719
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.982
_diffrn_reflns_theta_min         2.670
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  25.00   1.00    2.00    --  -40.98  38.00 -60.00   91
  2  ω     43.00  71.00   1.00    2.00    --   40.98-125.00-180.00   28
  3  ω     31.00 127.00   1.00    3.00    --  106.95 -77.00-180.00   96
  4  ω     95.00 178.00   1.00    3.00    --  106.95  45.00 -60.00   83
  5  ω    132.00 177.00   1.00    3.00    --  106.95  61.00-180.00   45
  6  ω     82.00 123.00   1.00    3.00    --  106.95  61.00-180.00   41
  7  ω     55.00 115.00   1.00    3.00    --  106.95 -45.00  30.00   60
  8  ω    122.00 163.00   1.00    6.00    --  106.95  30.00  60.00   41
  9  ω    148.00 177.00   1.00    6.00    --  106.95 125.00  90.00   29
 10  ω     52.00  95.00   1.00    3.00    --   40.98-125.00  30.00   43
 11  ω     37.00  92.00   1.00    6.00    --  106.95-125.00 120.00   55
 12  ω   -115.00 -16.00   1.00    3.00    --  -40.98 -38.00 120.00   99
 13  ω    -85.00 -30.00   1.00    3.00    --  -41.23 -38.00  30.00   55
 14  ω     22.00  48.00   1.00    3.00    --   41.23  38.00-180.00   26
 15  ω     12.00  76.00   1.00    3.00    --   41.23 -99.00 -30.00   64
 16  ω      3.00  49.00   1.00    5.00    --   41.23 -99.00 150.00   46
 17  ω     52.00  78.00   1.00    5.00    --   41.23 -99.00 150.00   26
 18  ω     78.00 111.00   1.00   10.00    --  106.95  61.00  60.00   33
 19  ω     85.00 154.00   1.00   10.00    --  106.95  45.00 120.00   69
 20  ω     75.00 176.00   1.00   16.00    --  106.95  77.00   0.00  101
 21  ω    151.00 176.00   1.00   16.00    --  106.95  77.00  30.00   25
 22  ω    148.00 174.00   1.00   16.00    --  106.95  61.00  90.00   26
;
_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      0.0416554000
_diffrn_orient_matrix_UB_12      -0.0254864000
_diffrn_orient_matrix_UB_13      -0.0449392000
_diffrn_orient_matrix_UB_21      0.0589277000
_diffrn_orient_matrix_UB_22      -0.0649485000
_diffrn_orient_matrix_UB_23      0.0387208000
_diffrn_orient_matrix_UB_31      -0.0587804000
_diffrn_orient_matrix_UB_32      -0.0834370000
_diffrn_orient_matrix_UB_33      -0.0165844000
_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         0.798
_reflns_Friedel_fraction_full    0.906
_reflns_Friedel_fraction_max     0.850
_reflns_number_gt                19484
_reflns_number_total             22475
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 7301 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1625
_refine_ls_number_reflns         22475
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.017
_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)+(0.0481P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1010
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C011(H011), C8(H8), C20(H20), C01C(H01C), C23(H23), C01F(H01F),
 C01H(H01H), C5(H5), C01O(H01O), C01P(H01P), C2(H2), C6(H6), C01W(H01W),
 C10(H10), C024(H024), C22(H22), C027(H027), C028(H028), C02B(H02B), C21(H21),
 C02D(H02D), C02E(H02E), C02F(H02F), C9(H9), C02J(H02J), C02K(H02K), C02L(H02L),
  C02M(H02M), C02N(H02N), C02O(H02O), C02P(H02P), C02S(H02S), C02T(H02T),
 C02W(H02W), C3(H3), C02Z(H02Z), C031(H031), C034(H034), C035(H035), C036(H036),
  C037(H037), C29(H29), C039(H039), C03A(H03A), C16(H16), C03D(H03H), C15(H15),
 C03G(H03K), C03H(H03I), C03I(H03J), C03J(H03L), C33(H33), C03M(H03M),
 C03N(H03N), C03O(H03O), C36(H36), C03Q(H03Q), C03R(H03R), C03S(H03S),
 C03T(H03T), C18(H18), C03V(H03V), C03W(H03W), C03X(H03X), C03Y(H03Y),
 C03Z(H03Z), C040(H040), C041(H041), C044(H044), C045(H045), C046(H046),
 C047(H047), C40(H40), C37(H37), C04B(H04B), C17(H17), C38(H38), C04F(H04F),
 C04G(H04G), C04H(H04H), C04I(H04I), C04J(H04J), C04K(H04K), C32(H32), C39(H39),
  C04N(H04N), C04O(H04O), C30(H30), C04Q(H04Q), C04R(H04R), C04S(H04S),
 C31(H31), C04U(H04U), C04V(H04V), C04W(H04W), C04X(H04X), C04Y(H04Y),
 C04Z(H04Z), C050(H050)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C032(H03E,H03F,H03G), C03K(H03B,H03C,H03D), C049(H04A,
 H04C,H04D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.89026(14) 0.14616(17) -0.03242(9) 0.0248(5) Uani 1 1 d . . . . .
N3 N 0.93320(13) 0.15555(17) -0.11354(9) 0.0251(5) Uani 1 1 d . . . . .
N003 N 1.01511(14) 0.39900(17) -0.06875(9) 0.0243(5) Uani 1 1 d . . . . .
N004 N 0.94016(14) 0.37766(17) 0.16468(8) 0.0248(5) Uani 1 1 d . . . . .
N005 N 0.87199(14) 0.38897(17) -0.09050(9) 0.0248(5) Uani 1 1 d . . . . .
N4 N 1.27810(13) 0.16911(17) 0.05270(9) 0.0246(5) Uani 1 1 d . . . . .
N007 N 0.59733(14) 0.65647(18) 0.65589(9) 0.0273(5) Uani 1 1 d . . . . .
N008 N 0.66146(14) 0.63229(18) 0.58486(9) 0.0280(5) Uani 1 1 d . . . . .
N1 N 0.79321(13) 0.14540(17) -0.11594(9) 0.0261(5) Uani 1 1 d . . . . .
N00A N 0.57868(14) 0.67185(17) 0.32989(9) 0.0259(5) Uani 1 1 d . . . . .
N00B N 0.51863(14) 0.64892(17) 0.56619(9) 0.0262(5) Uani 1 1 d . . . . .
N00C N 0.94159(14) 0.39771(17) -0.15946(9) 0.0258(5) Uani 1 1 d . . . . .
N00D N 0.19756(15) 0.86586(18) 0.45546(9) 0.0296(5) Uani 1 1 d . . . . .
N00E N 0.53315(15) 0.90258(18) 0.63134(9) 0.0289(5) Uani 1 1 d . . . . .
N00F N 0.58054(15) 0.88189(19) 0.55269(9) 0.0306(5) Uani 1 1 d . . . . .
N00G N 0.67349(15) 0.88332(19) 0.63784(9) 0.0308(5) Uani 1 1 d . . . . .
C26 C 0.94663(16) 0.15302(19) -0.06009(10) 0.0230(5) Uani 1 1 d . . . . .
C00I C 0.45323(17) 0.6771(2) 0.63789(11) 0.0252(6) Uani 1 1 d . . . . .
C00J C 0.93256(16) 0.29858(19) 0.24411(10) 0.0227(5) Uani 1 1 d . . . . .
C34 C 0.85473(16) 0.1489(2) -0.13958(10) 0.0242(5) Uani 1 1 d . . . . .
C19 C 1.40501(17) 0.0798(2) 0.08162(10) 0.0241(5) Uani 1 1 d . . . . .
C00M C 0.92690(16) 0.2928(2) 0.18953(11) 0.0232(5) Uani 1 1 d . . . . .
C00N C 0.52707(16) 0.6588(2) 0.61891(11) 0.0249(5) Uani 1 1 d . . . . .
C00O C 0.66276(17) 0.6410(2) 0.63689(11) 0.0267(6) Uani 1 1 d . . . . .
C00P C 0.94405(16) 0.39189(19) -0.05563(10) 0.0227(5) Uani 1 1 d . . . . .
C27 C 0.81379(16) 0.14540(19) -0.06252(11) 0.0251(5) Uani 1 1 d . . . . .
C00R C 0.94426(16) 0.3854(2) 0.00190(10) 0.0229(5) Uani 1 1 d . . . . .
C00S C 0.58189(17) 0.6543(2) 0.38537(11) 0.0261(6) Uani 1 1 d . . . . .
C14 C 1.52549(17) 0.1870(2) 0.13340(10) 0.0256(6) Uani 1 1 d . . . . .
C00U C 1.01062(16) 0.39885(19) -0.12141(10) 0.0240(5) Uani 1 1 d . . . . .
C00V C 0.94132(16) 0.3778(2) 0.10917(10) 0.0246(5) Uani 1 1 d . . . . .
C00W C 0.91754(16) 0.4627(2) 0.18697(11) 0.0242(6) Uani 1 1 d . . . . .
C00X C 0.87243(17) 0.3551(2) 0.07005(11) 0.0254(6) Uani 1 1 d . . . . .
H00X H 0.825298 0.337461 0.079659 0.031 Uiso 1 1 calc R . . . .
C4 C 1.03243(16) 0.15929(19) -0.02980(10) 0.0233(5) Uani 1 1 d . . . . .
C13 C 1.43572(16) 0.1624(2) 0.11800(10) 0.0230(5) Uani 1 1 d . . . . .
C12 C 1.40192(16) 0.24837(19) 0.08658(10) 0.0225(5) Uani 1 1 d . . . . .
C011 C 0.88573(16) 0.1308(2) 0.19488(11) 0.0272(6) Uani 1 1 d . . . . .
H011 H 0.872342 0.072823 0.178191 0.033 Uiso 1 1 calc R . . . .
C012 C 1.08707(17) 0.3991(2) -0.13858(11) 0.0264(6) Uani 1 1 d . . . . .
C7 C 1.32318(17) 0.25339(19) 0.05660(10) 0.0234(5) Uani 1 1 d . . . . .
C8 C 1.29793(18) 0.3398(2) 0.03143(11) 0.0278(6) Uani 1 1 d . . . . .
H8 H 1.244275 0.348548 0.013338 0.033 Uiso 1 1 calc R . . . .
C015 C 0.87428(17) 0.3944(2) -0.14215(10) 0.0251(6) Uani 1 1 d . . . . .
C016 C 0.57072(16) 0.7907(2) 0.25929(11) 0.0244(6) Uani 1 1 d . . . . .
C017 C 0.90899(16) 0.2262(2) 0.27309(11) 0.0239(5) Uani 1 1 d . . . . .
C20 C 1.45039(17) 0.0013(2) 0.07530(11) 0.0284(6) Uani 1 1 d . . . . .
H20 H 1.504852 -0.000849 0.092759 0.034 Uiso 1 1 calc R . . . .
C019 C 0.79578(17) 0.3974(2) -0.18249(11) 0.0268(6) Uani 1 1 d . . . . .
C01A C 0.63380(16) 0.6323(2) 0.16459(11) 0.0267(6) Uani 1 1 d . . . . .
C01B C 1.53734(17) 0.2802(2) 0.11701(11) 0.0270(6) Uani 1 1 d . . . . .
C01C C 0.90513(16) 0.2057(2) 0.16496(11) 0.0255(6) Uani 1 1 d . . . . .
H01C H 0.903545 0.197559 0.128924 0.031 Uiso 1 1 calc R . . . .
C01D C 0.93783(16) 0.3598(2) 0.32831(10) 0.0241(6) Uani 1 1 d . . . . .
C23 C 1.28886(17) 0.0068(2) 0.02190(11) 0.0276(6) Uani 1 1 d . . . . .
H23 H 1.234417 0.008056 0.004335 0.033 Uiso 1 1 calc R . . . .
C01F C 0.37688(17) 0.6577(2) 0.60542(11) 0.0277(6) Uani 1 1 d . . . . .
H01F H 0.372078 0.632614 0.571453 0.033 Uiso 1 1 calc R . . . .
C01G C 0.16979(18) 0.7709(2) 0.44793(11) 0.0283(6) Uani 1 1 d . . . . .
C01H C 0.88876(17) 0.5399(2) 0.15450(11) 0.0272(6) Uani 1 1 d . . . . .
H01H H 0.886566 0.537239 0.118136 0.033 Uiso 1 1 calc R . . . .
C1 C 1.19412(16) 0.1690(2) 0.02469(11) 0.0251(6) Uani 1 1 d . . . . .
C5 C 1.09069(16) 0.18779(19) -0.05607(10) 0.0238(5) Uani 1 1 d . . . . .
H5 H 1.075302 0.204030 -0.092044 0.029 Uiso 1 1 calc R . . . .
C01K C 0.91332(16) 0.2649(2) 0.32699(11) 0.0244(5) Uani 1 1 d . . . . .
C01L C 0.92255(16) 0.4682(2) 0.24264(11) 0.0236(5) Uani 1 1 d . . . . .
C01M C 0.65514(18) 0.8761(2) 0.58434(11) 0.0285(6) Uani 1 1 d . . . . .
C01N C 0.57338(16) 0.7677(2) 0.31305(11) 0.0252(6) Uani 1 1 d . . . . .
C01O C 0.89507(18) 0.5493(2) 0.26272(11) 0.0280(6) Uani 1 1 d . . . . .
H01O H 0.896553 0.552602 0.298976 0.034 Uiso 1 1 calc R . . . .
C01P C 0.89728(17) 0.2229(2) 0.37206(11) 0.0277(6) Uani 1 1 d . . . . .
H01P H 0.881945 0.159849 0.371445 0.033 Uiso 1 1 calc R . . . .
C2 C 1.13668(17) 0.1419(2) 0.05168(11) 0.0275(6) Uani 1 1 d . . . . .
H2 H 1.152234 0.126771 0.087809 0.033 Uiso 1 1 calc R . . . .
C01R C 0.61502(17) 0.60803(19) 0.30075(11) 0.0256(6) Uani 1 1 d . . . . .
C01S C 0.58724(16) 0.7130(2) 0.16800(11) 0.0252(6) Uani 1 1 d . . . . .
C01T C 0.55808(16) 0.71005(19) 0.21966(11) 0.0237(5) Uani 1 1 d . . . . .
C01U C 0.62698(18) 0.9070(2) 0.71844(11) 0.0291(6) Uani 1 1 d . . . . .
C6 C 1.17135(16) 0.1923(2) -0.02930(11) 0.0248(6) Uani 1 1 d . . . . .
H6 H 1.210053 0.210744 -0.047254 0.030 Uiso 1 1 calc R . . . .
C01W C 0.37448(18) 0.8850(2) 0.57150(11) 0.0291(6) Uani 1 1 d . . . . .
H01W H 0.385690 0.883943 0.608628 0.035 Uiso 1 1 calc R . . . .
C24 C 1.32323(17) 0.08431(19) 0.05261(10) 0.0238(5) Uani 1 1 d . . . . .
C10 C 1.43532(19) 0.4023(2) 0.05961(11) 0.0297(6) Uani 1 1 d . . . . .
H10 H 1.472347 0.450182 0.058891 0.036 Uiso 1 1 calc R . . . .
C01Z C 0.61077(17) 0.8977(2) 0.65943(11) 0.0271(6) Uani 1 1 d . . . . .
C020 C 0.60682(16) 0.62871(19) 0.24755(11) 0.0238(5) Uani 1 1 d . . . . .
C021 C 0.58801(16) 0.6387(2) 0.55133(10) 0.0249(6) Uani 1 1 d . . . . .
C022 C 0.58527(17) 0.6392(2) 0.49344(11) 0.0256(6) Uani 1 1 d . . . . .
C023 C 0.27908(17) 0.8805(2) 0.48654(11) 0.0290(6) Uani 1 1 d . . . . .
C024 C 0.65687(17) 0.6485(2) 0.47694(11) 0.0280(6) Uani 1 1 d . . . . .
H024 H 0.706071 0.648932 0.502183 0.034 Uiso 1 1 calc R . . . .
C025 C 0.06230(18) 0.9170(2) 0.42455(11) 0.0299(6) Uani 1 1 d . . . . .
C22 C 1.33496(18) -0.0719(2) 0.01731(12) 0.0299(6) Uani 1 1 d . . . . .
H22 H 1.311504 -0.123148 -0.003228 0.036 Uiso 1 1 calc R . . . .
C027 C 0.30844(18) 0.6756(2) 0.62357(12) 0.0318(6) Uani 1 1 d . . . . .
H027 H 0.257763 0.661083 0.602120 0.038 Uiso 1 1 calc R . . . .
C028 C 0.66100(19) 0.5290(2) 0.32152(12) 0.0305(6) Uani 1 1 d . . . . .
H028 H 0.666525 0.511307 0.356961 0.037 Uiso 1 1 calc R . . . .
C029 C 0.96083(16) 0.3848(2) 0.27636(10) 0.0240(5) Uani 1 1 d . . . . .
C11 C 1.45889(18) 0.3179(2) 0.08650(11) 0.0260(6) Uani 1 1 d . . . . .
C02B C 0.90449(17) 0.2768(2) 0.41822(11) 0.0303(6) Uani 1 1 d . . . . .
H02B H 0.893259 0.249559 0.448461 0.036 Uiso 1 1 calc R . . . .
C21 C 1.41616(18) -0.0742(2) 0.04341(12) 0.0319(6) Uani 1 1 d . . . . .
H21 H 1.447636 -0.126124 0.039573 0.038 Uiso 1 1 calc R . . . .
C02D C 0.87433(16) 0.35882(19) 0.01654(10) 0.0240(5) Uani 1 1 d . . . . .
H02D H 0.828343 0.343344 -0.009674 0.029 Uiso 1 1 calc R . . . .
C02E C 0.92817(18) 0.3702(2) 0.41948(11) 0.0308(6) Uani 1 1 d . . . . .
H02E H 0.932131 0.405522 0.450425 0.037 Uiso 1 1 calc R . . . .
C02F C 0.45943(17) 0.7164(2) 0.68846(11) 0.0275(6) Uani 1 1 d . . . . .
H02F H 0.510074 0.729286 0.710432 0.033 Uiso 1 1 calc R . . . .
C28 C 0.74804(17) 0.1455(2) -0.03444(12) 0.0282(6) Uani 1 1 d . . . . .
C35 C 0.83556(17) 0.1446(2) -0.19877(11) 0.0277(6) Uani 1 1 d . . . . .
C9 C 1.35379(19) 0.4121(2) 0.03374(11) 0.0307(6) Uani 1 1 d . . . . .
H9 H 1.336145 0.469381 0.017401 0.037 Uiso 1 1 calc R . . . .
C02J C 1.01369(17) 0.4070(2) 0.04152(11) 0.0269(6) Uani 1 1 d . . . . .
H02J H 1.061107 0.423851 0.032028 0.032 Uiso 1 1 calc R . . . .
C02K C 0.86338(17) 0.6206(2) 0.17605(11) 0.0285(6) Uani 1 1 d . . . . .
H02K H 0.844776 0.672040 0.154091 0.034 Uiso 1 1 calc R . . . .
C02L C 0.88563(16) 0.1395(2) 0.24889(11) 0.0265(6) Uani 1 1 d . . . . .
H02L H 0.870587 0.089545 0.267819 0.032 Uiso 1 1 calc R . . . .
C02M C 0.51168(17) 0.6352(2) 0.45526(11) 0.0299(6) Uani 1 1 d . . . . .
H02M H 0.463585 0.628155 0.465867 0.036 Uiso 1 1 calc R . . . .
C02N C 0.56925(18) 0.9339(2) 0.33362(13) 0.0337(7) Uani 1 1 d . . . . .
H02N H 0.566287 0.981286 0.358023 0.040 Uiso 1 1 calc R . . . .
C02O C 1.08648(19) 0.3836(2) -0.19234(11) 0.0305(6) Uani 1 1 d . . . . .
H02O H 1.037749 0.373510 -0.217170 0.037 Uiso 1 1 calc R . . . .
C02P C 0.94617(18) 0.4121(2) 0.37476(11) 0.0294(6) Uani 1 1 d . . . . .
H02P H 0.963609 0.474460 0.376103 0.035 Uiso 1 1 calc R . . . .
C25 C 1.40463(17) 0.1545(2) 0.16966(10) 0.0281(6) Uani 1 1 d . . . . .
H25A H 1.347137 0.145529 0.160332 0.042 Uiso 1 1 calc GR . . . .
H25B H 1.417499 0.211346 0.190214 0.042 Uiso 1 1 calc GR . . . .
H25C H 1.430025 0.101685 0.190410 0.042 Uiso 1 1 calc GR . . . .
C02R C 0.64762(17) 0.5805(2) 0.21523(11) 0.0265(6) Uani 1 1 d . . . . .
C02S C 0.65533(17) 0.6572(2) 0.42316(11) 0.0290(6) Uani 1 1 d . . . . .
H02S H 0.703230 0.664912 0.412390 0.035 Uiso 1 1 calc R . . . .
C02T C 0.86549(18) 0.6254(2) 0.23024(11) 0.0301(6) Uani 1 1 d . . . . .
H02T H 0.847245 0.679107 0.244489 0.036 Uiso 1 1 calc R . . . .
C02U C 0.74242(17) 0.6348(2) 0.67558(11) 0.0295(6) Uani 1 1 d . . . . .
C02V C 0.13851(19) 0.9355(2) 0.45567(11) 0.0297(6) Uani 1 1 d . . . . .
C02W C 1.01173(17) 0.4034(2) 0.09507(11) 0.0285(6) Uani 1 1 d . . . . .
H02W H 1.057761 0.418103 0.121424 0.034 Uiso 1 1 calc R . . . .
C3 C 1.05561(17) 0.1372(2) 0.02463(11) 0.0278(6) Uani 1 1 d . . . . .
H3 H 1.016890 0.119463 0.042735 0.033 Uiso 1 1 calc R . . . .
C02Y C 0.43717(17) 0.8921(2) 0.54635(11) 0.0280(6) Uani 1 1 d . . . . .
C02Z C 0.56638(17) 0.7747(2) 0.12505(11) 0.0294(6) Uani 1 1 d . . . . .
H02Z H 0.535227 0.827880 0.127000 0.035 Uiso 1 1 calc R . . . .
C030 C 0.52171(18) 0.8929(2) 0.57850(11) 0.0278(6) Uani 1 1 d . . . . .
C031 C 0.29483(18) 0.8793(2) 0.54205(11) 0.0290(6) Uani 1 1 d . . . . .
H031 H 0.252767 0.874760 0.559158 0.035 Uiso 1 1 calc R . . . .
C032 C 0.46668(17) 0.6851(2) 0.20497(12) 0.0283(6) Uani 1 1 d . . . . .
H03E H 0.448947 0.673659 0.237050 0.042 Uiso 1 1 calc GR . . . .
H03F H 0.458035 0.629488 0.183038 0.042 Uiso 1 1 calc GR . . . .
H03G H 0.436562 0.736713 0.185739 0.042 Uiso 1 1 calc GR . . . .
C033 C 0.09007(18) 0.7512(2) 0.41873(11) 0.0291(6) Uani 1 1 d . . . . .
C034 C 1.16085(18) 0.4135(2) -0.10218(12) 0.0324(7) Uani 1 1 d . . . . .
H034 H 1.162195 0.424376 -0.066398 0.039 Uiso 1 1 calc R . . . .
C035 C 0.57166(16) 0.8857(2) 0.24502(12) 0.0286(6) Uani 1 1 d . . . . .
H035 H 0.572278 0.901320 0.210079 0.034 Uiso 1 1 calc R . . . .
C036 C 0.5799(2) 0.9345(2) 0.79776(12) 0.0363(7) Uani 1 1 d . . . . .
H036 H 0.537695 0.946487 0.813984 0.044 Uiso 1 1 calc R . . . .
C037 C 0.65774(17) 0.6124(2) 0.11772(12) 0.0317(6) Uani 1 1 d . . . . .
H037 H 0.687288 0.558173 0.114988 0.038 Uiso 1 1 calc R . . . .
C29 C 0.66852(18) 0.1566(2) -0.06262(14) 0.0352(7) Uani 1 1 d . . . . .
H29 H 0.656458 0.163415 -0.099574 0.042 Uiso 1 1 calc R . . . .
C039 C 0.1495(2) 1.0181(2) 0.48577(13) 0.0364(7) Uani 1 1 d . . . . .
H039 H 0.200661 1.035406 0.505418 0.044 Uiso 1 1 calc R . . . .
C03A C 0.72407(18) 0.4052(2) -0.16651(12) 0.0314(6) Uani 1 1 d . . . . .
H03A H 0.724768 0.407442 -0.130349 0.038 Uiso 1 1 calc R . . . .
C03B C -0.05008(19) 0.8342(2) 0.37581(12) 0.0348(7) Uani 1 1 d . . . . .
C16 C 1.66651(18) 0.1771(2) 0.17597(12) 0.0340(7) Uani 1 1 d . . . . .
H16 H 1.710198 0.143030 0.195695 0.041 Uiso 1 1 calc R . . . .
C03D C 0.69396(18) 0.5016(2) 0.23530(12) 0.0313(6) Uani 1 1 d . . . . .
H03H H 0.720706 0.466973 0.214168 0.038 Uiso 1 1 calc R . . . .
C03E C 0.72211(19) 0.8597(2) 0.55857(12) 0.0331(7) Uani 1 1 d . . . . .
C15 C 1.58998(17) 0.1360(2) 0.16309(11) 0.0308(6) Uani 1 1 d . . . . .
H15 H 1.582417 0.074982 0.174320 0.037 Uiso 1 1 calc R . . . .
C03G C 0.42040(18) 0.8944(2) 0.49048(11) 0.0327(6) Uani 1 1 d . . . . .
H03K H 0.462225 0.899765 0.473214 0.039 Uiso 1 1 calc R . . . .
C03H C 0.81142(18) 0.6133(2) 0.65831(13) 0.0343(7) Uani 1 1 d . . . . .
H03I H 0.807583 0.601752 0.622270 0.041 Uiso 1 1 calc R . . . .
C03I C 0.51082(17) 0.6419(2) 0.40121(11) 0.0311(6) Uani 1 1 d . . . . .
H03J H 0.462062 0.638004 0.375660 0.037 Uiso 1 1 calc R . . . .
C03J C 0.5644(2) 0.9263(2) 0.74253(12) 0.0324(6) Uani 1 1 d . . . . .
H03L H 0.512103 0.933827 0.721749 0.039 Uiso 1 1 calc R . . . .
C03K C 1.05419(16) 0.3925(2) 0.28730(11) 0.0291(6) Uani 1 1 d . . . . .
H03B H 1.078212 0.333949 0.301838 0.044 Uiso 1 1 calc GR . . . .
H03C H 1.072851 0.442503 0.312343 0.044 Uiso 1 1 calc GR . . . .
H03D H 1.069257 0.405693 0.254467 0.044 Uiso 1 1 calc GR . . . .
C33 C 0.7655(2) 0.1351(2) 0.02112(12) 0.0359(7) Uani 1 1 d . . . . .
H33 H 0.818682 0.127215 0.040386 0.043 Uiso 1 1 calc R . . . .
C03M C 1.1577(2) 0.3833(2) -0.20858(13) 0.0356(7) Uani 1 1 d . . . . .
H03M H 1.156767 0.374061 -0.244450 0.043 Uiso 1 1 calc R . . . .
C03N C 0.63667(17) 0.6748(2) 0.07526(12) 0.0333(7) Uani 1 1 d . . . . .
H03N H 0.652255 0.662089 0.043792 0.040 Uiso 1 1 calc R . . . .
C03O C 0.2204(2) 0.6958(2) 0.46979(12) 0.0337(7) Uani 1 1 d . . . . .
H03O H 0.273852 0.707720 0.487278 0.040 Uiso 1 1 calc R . . . .
C36 C 0.89658(18) 0.1374(2) -0.22554(11) 0.0323(6) Uani 1 1 d . . . . .
H36 H 0.950269 0.136270 -0.206377 0.039 Uiso 1 1 calc R . . . .
C03Q C 0.88627(19) 0.6089(3) 0.69461(14) 0.0396(7) Uani 1 1 d . . . . .
H03Q H 0.932335 0.594147 0.682920 0.047 Uiso 1 1 calc R . . . .
C03R C 0.6986(2) 0.4767(2) 0.28824(13) 0.0340(7) Uani 1 1 d . . . . .
H03R H 0.727940 0.423212 0.302023 0.041 Uiso 1 1 calc R . . . .
C03S C 0.7211(2) 0.3976(3) -0.27446(12) 0.0416(8) Uani 1 1 d . . . . .
H03S H 0.719976 0.394496 -0.310656 0.050 Uiso 1 1 calc R . . . .
C03T C 1.2307(2) 0.3966(2) -0.17199(14) 0.0385(7) Uani 1 1 d . . . . .
H03T H 1.278719 0.395468 -0.183079 0.046 Uiso 1 1 calc R . . . .
C18 C 1.61378(19) 0.3210(2) 0.13039(13) 0.0355(7) Uani 1 1 d . . . . .
H18 H 1.621736 0.382372 0.119928 0.043 Uiso 1 1 calc R . . . .
C03V C 0.59291(17) 0.7557(2) 0.07882(12) 0.0329(7) Uani 1 1 d . . . . .
H03V H 0.581043 0.797819 0.050309 0.039 Uiso 1 1 calc R . . . .
C03W C 0.74826(19) 0.6522(3) 0.72963(12) 0.0370(7) Uani 1 1 d . . . . .
H03W H 0.702286 0.666641 0.741502 0.044 Uiso 1 1 calc R . . . .
C03X C 0.6502(2) 0.4059(2) -0.25858(13) 0.0404(8) Uani 1 1 d . . . . .
H03X H 0.601366 0.408951 -0.284116 0.049 Uiso 1 1 calc R . . . .
C03Y C 0.57119(17) 0.8404(2) 0.34929(12) 0.0291(6) Uani 1 1 d . . . . .
H03Y H 0.571031 0.825693 0.384429 0.035 Uiso 1 1 calc R . . . .
C03Z C 0.0627(2) 0.6585(2) 0.41670(12) 0.0375(7) Uani 1 1 d . . . . .
H03Z H 0.009432 0.645366 0.399293 0.045 Uiso 1 1 calc R . . . .
C040 C 0.79456(19) 0.3939(2) -0.23672(12) 0.0358(7) Uani 1 1 d . . . . .
H040 H 0.842623 0.389168 -0.247602 0.043 Uiso 1 1 calc R . . . .
C041 C 0.34052(19) 0.8885(2) 0.46090(11) 0.0340(7) Uani 1 1 d . . . . .
H041 H 0.328916 0.889967 0.423771 0.041 Uiso 1 1 calc R . . . .
C042 C 0.04179(18) 0.8324(2) 0.38907(11) 0.0304(6) Uani 1 1 d . . . . .
C043 C -0.0053(2) 0.9704(2) 0.42630(12) 0.0340(7) Uani 1 1 d . . . . .
C044 C 0.65071(19) 0.4097(2) -0.20482(13) 0.0359(7) Uani 1 1 d . . . . .
H044 H 0.602437 0.415186 -0.194270 0.043 Uiso 1 1 calc R . . . .
C045 C 0.6581(2) 0.9248(2) 0.82874(12) 0.0402(8) Uani 1 1 d . . . . .
H045 H 0.668726 0.931468 0.865663 0.048 Uiso 1 1 calc R . . . .
C046 C 0.31503(19) 0.7153(2) 0.67397(13) 0.0346(7) Uani 1 1 d . . . . .
H046 H 0.268879 0.727730 0.686054 0.041 Uiso 1 1 calc R . . . .
C047 C 0.39080(19) 0.7361(2) 0.70593(12) 0.0327(6) Uani 1 1 d . . . . .
H047 H 0.395370 0.763467 0.739316 0.039 Uiso 1 1 calc R . . . .
C40 C 0.75521(19) 0.1454(3) -0.22790(12) 0.0378(7) Uani 1 1 d . . . . .
H40 H 0.713683 0.149313 -0.210286 0.045 Uiso 1 1 calc R . . . .
C049 C 0.0693(2) 0.8494(3) 0.33628(12) 0.0366(7) Uani 1 1 d . . . . .
H04A H 0.044007 0.905516 0.319127 0.055 Uiso 1 1 calc GR . . . .
H04C H 0.053830 0.796355 0.312865 0.055 Uiso 1 1 calc GR . . . .
H04D H 0.126924 0.856725 0.344371 0.055 Uiso 1 1 calc GR . . . .
C37 C 0.8779(2) 0.1319(2) -0.28096(12) 0.0383(7) Uani 1 1 d . . . . .
H37 H 0.919161 0.127618 -0.298801 0.046 Uiso 1 1 calc R . . . .
C04B C 0.57169(18) 0.9575(2) 0.28181(13) 0.0328(7) Uani 1 1 d . . . . .
H04B H 0.573323 1.020468 0.271839 0.039 Uiso 1 1 calc R . . . .
C17 C 1.67826(18) 0.2680(3) 0.15981(13) 0.0377(7) Uani 1 1 d . . . . .
H17 H 1.729791 0.294176 0.168663 0.045 Uiso 1 1 calc R . . . .
C38 C 0.7979(2) 0.1327(2) -0.30978(12) 0.0413(8) Uani 1 1 d . . . . .
H38 H 0.785341 0.128114 -0.346850 0.050 Uiso 1 1 calc R . . . .
C04E C -0.0758(2) 0.9203(2) 0.39342(12) 0.0370(7) Uani 1 1 d . . . . .
C04F C 1.23193(19) 0.4116(3) -0.11873(13) 0.0398(8) Uani 1 1 d . . . . .
H04F H 1.280952 0.420571 -0.094007 0.048 Uiso 1 1 calc R . . . .
C04G C -0.1055(2) 0.7724(3) 0.34594(12) 0.0412(8) Uani 1 1 d . . . . .
H04G H -0.088281 0.715473 0.334507 0.049 Uiso 1 1 calc R . . . .
C04H C 0.7051(2) 0.8966(3) 0.74910(12) 0.0376(7) Uani 1 1 d . . . . .
H04H H 0.747144 0.883943 0.732860 0.045 Uiso 1 1 calc R . . . .
C04I C 0.0821(2) 1.0748(2) 0.48597(14) 0.0421(8) Uani 1 1 d . . . . .
H04I H 0.089621 1.130436 0.505687 0.051 Uiso 1 1 calc R . . . .
C04J C 0.7972(2) 0.8296(3) 0.58859(14) 0.0397(8) Uani 1 1 d . . . . .
H04J H 0.805425 0.821605 0.625306 0.048 Uiso 1 1 calc R . . . .
C04K C 0.7203(2) 0.9051(3) 0.80444(13) 0.0446(8) Uani 1 1 d . . . . .
H04K H 0.772657 0.897531 0.825206 0.054 Uiso 1 1 calc R . . . .
C32 C 0.7037(2) 0.1366(3) 0.04736(14) 0.0462(9) Uani 1 1 d . . . . .
H32 H 0.715469 0.129759 0.084309 0.055 Uiso 1 1 calc R . . . .
C39 C 0.7375(2) 0.1403(3) -0.28322(13) 0.0462(9) Uani 1 1 d . . . . .
H39 H 0.683924 0.142026 -0.302564 0.055 Uiso 1 1 calc R . . . .
C04N C -0.1875(2) 0.7957(3) 0.33291(13) 0.0461(9) Uani 1 1 d . . . . .
H04N H -0.225273 0.752862 0.314267 0.055 Uiso 1 1 calc R . . . .
C04O C 0.89193(19) 0.6265(3) 0.74812(14) 0.0429(8) Uani 1 1 d . . . . .
H04O H 0.941990 0.623970 0.772401 0.051 Uiso 1 1 calc R . . . .
C30 C 0.6067(2) 0.1577(2) -0.03604(16) 0.0439(8) Uani 1 1 d . . . . .
H30 H 0.553343 0.164714 -0.055177 0.053 Uiso 1 1 calc R . . . .
C04Q C 0.7104(2) 0.8698(3) 0.50356(13) 0.0418(8) Uani 1 1 d . . . . .
H04Q H 0.660191 0.888040 0.482895 0.050 Uiso 1 1 calc R . . . .
C04R C 0.1917(2) 0.6044(2) 0.46562(13) 0.0400(8) Uani 1 1 d . . . . .
H04R H 0.225962 0.555181 0.480313 0.048 Uiso 1 1 calc R . . . .
C04S C -0.1574(2) 0.9453(3) 0.37876(14) 0.0442(8) Uani 1 1 d . . . . .
H04S H -0.174964 1.002747 0.389367 0.053 Uiso 1 1 calc R . . . .
C31 C 0.6246(2) 0.1482(2) 0.01889(16) 0.0465(9) Uani 1 1 d . . . . .
H31 H 0.583236 0.149651 0.036762 0.056 Uiso 1 1 calc R . . . .
C04U C 0.0042(2) 1.0506(2) 0.45758(13) 0.0396(7) Uani 1 1 d . . . . .
H04U H -0.040082 1.087490 0.459713 0.048 Uiso 1 1 calc R . . . .
C04V C 0.8235(2) 0.6479(3) 0.76570(13) 0.0454(8) Uani 1 1 d . . . . .
H04V H 0.827785 0.659479 0.801787 0.054 Uiso 1 1 calc R . . . .
C04W C 0.1125(2) 0.5853(2) 0.43983(13) 0.0428(8) Uani 1 1 d . . . . .
H04W H 0.092905 0.523796 0.438060 0.051 Uiso 1 1 calc R . . . .
C04X C -0.2123(2) 0.8816(3) 0.34759(13) 0.0463(9) Uani 1 1 d . . . . .
H04X H -0.266601 0.898032 0.336696 0.056 Uiso 1 1 calc R . . . .
C04Y C 0.7730(3) 0.8528(3) 0.47970(15) 0.0523(10) Uani 1 1 d . . . . .
H04Y H 0.765007 0.860612 0.442973 0.063 Uiso 1 1 calc R . . . .
C04Z C 0.8595(2) 0.8117(3) 0.56428(16) 0.0485(9) Uani 1 1 d . . . . .
H04Z H 0.909270 0.791106 0.584526 0.058 Uiso 1 1 calc R . . . .
C050 C 0.8477(2) 0.8243(3) 0.50971(17) 0.0531(10) Uani 1 1 d . . . . .
H050 H 0.889908 0.813694 0.493310 0.064 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
N2 C26 1.331(4) . ?
N2 C27 1.348(3) . ?
N3 C26 1.342(3) . ?
N3 C34 1.348(3) . ?
N003 C00P 1.338(3) . ?
N003 C00U 1.341(3) . ?
N004 C00M 1.406(3) . ?
N004 C00V 1.436(3) . ?
N004 C00W 1.427(4) . ?
N005 C00P 1.337(3) . ?
N005 C015 1.344(3) . ?
N4 C7 1.410(4) . ?
N4 C1 1.440(3) . ?
N4 C24 1.427(4) . ?
N007 C00N 1.340(4) . ?
N007 C00O 1.340(4) . ?
N008 C00O 1.342(4) . ?
N008 C021 1.343(3) . ?
N1 C34 1.334(4) . ?
N1 C27 1.337(4) . ?
N00A C00S 1.440(3) . ?
N00A C01N 1.421(4) . ?
N00A C01R 1.410(4) . ?
N00B C00N 1.339(4) . ?
N00B C021 1.336(4) . ?
N00C C00U 1.339(4) . ?
N00C C015 1.328(4) . ?
N00D C01G 1.424(4) . ?
N00D C023 1.443(4) . ?
N00D C02V 1.410(4) . ?
N00E C01Z 1.349(4) . ?
N00E C030 1.336(4) . ?
N00F C01M 1.338(4) . ?
N00F C030 1.339(4) . ?
N00G C01M 1.343(4) . ?
N00G C01Z 1.334(4) . ?
C26 C4 1.486(4) . ?
C00I C00N 1.479(4) . ?
C00I C01F 1.395(4) . ?
C00I C02F 1.398(4) . ?
C00J C00M 1.389(4) . ?
C00J C017 1.384(4) . ?
C00J C029 1.491(4) . ?
C34 C35 1.483(4) . ?
C19 C13 1.512(4) . ?
C19 C20 1.386(4) . ?
C19 C24 1.417(4) . ?
C00M C01C 1.395(4) . ?
C00O C02U 1.482(4) . ?
C00P C00R 1.485(3) . ?
C27 C28 1.473(4) . ?
C00R C02D 1.387(4) . ?
C00R C02J 1.399(4) . ?
C00S C02S 1.390(4) . ?
C00S C03I 1.380(4) . ?
C14 C13 1.526(4) . ?
C14 C01B 1.415(4) . ?
C14 C15 1.383(4) . ?
C00U C012 1.474(4) . ?
C00V C00X 1.390(4) . ?
C00V C02W 1.383(4) . ?
C00W C01H 1.393(4) . ?
C00W C01L 1.419(4) . ?
C00X C02D 1.388(4) . ?
C4 C5 1.390(4) . ?
C4 C3 1.399(4) . ?
C13 C12 1.499(4) . ?
C13 C25 1.551(4) . ?
C12 C7 1.381(4) . ?
C12 C11 1.384(4) . ?
C011 C01C 1.397(4) . ?
C011 C02L 1.398(4) . ?
C012 C02O 1.401(4) . ?
C012 C034 1.392(4) . ?
C7 C8 1.403(4) . ?
C8 C9 1.390(4) . ?
C015 C019 1.485(4) . ?
C016 C01N 1.414(4) . ?
C016 C01T 1.513(4) . ?
C016 C035 1.396(4) . ?
C017 C01K 1.479(4) . ?
C017 C02L 1.391(4) . ?
C20 C21 1.389(4) . ?
C019 C03A 1.385(4) . ?
C019 C040 1.394(4) . ?
C01A C01S 1.405(4) . ?
C01A C02R 1.466(4) . ?
C01A C037 1.394(4) . ?
C01B C11 1.479(4) . ?
C01B C18 1.391(4) . ?
C01D C01K 1.407(4) . ?
C01D C029 1.525(4) . ?
C01D C02P 1.386(4) . ?
C23 C24 1.398(4) . ?
C23 C22 1.385(4) . ?
C01F C027 1.381(4) . ?
C01G C033 1.414(4) . ?
C01G C03O 1.399(4) . ?
C01H C02K 1.385(4) . ?
C1 C2 1.385(4) . ?
C1 C6 1.392(4) . ?
C5 C6 1.384(4) . ?
C01K C01P 1.389(4) . ?
C01L C01O 1.386(4) . ?
C01L C029 1.518(4) . ?
C01M C03E 1.471(4) . ?
C01N C03Y 1.397(4) . ?
C01O C02T 1.384(4) . ?
C01P C02B 1.394(4) . ?
C2 C3 1.392(4) . ?
C01R C020 1.376(4) . ?
C01R C028 1.398(4) . ?
C01S C01T 1.530(4) . ?
C01S C02Z 1.389(4) . ?
C01T C020 1.499(4) . ?
C01T C032 1.554(4) . ?
C01U C01Z 1.485(4) . ?
C01U C03J 1.384(4) . ?
C01U C04H 1.384(4) . ?
C01W C02Y 1.380(4) . ?
C01W C031 1.390(4) . ?
C10 C11 1.391(4) . ?
C10 C9 1.397(4) . ?
C020 C02R 1.386(4) . ?
C021 C022 1.482(4) . ?
C022 C024 1.392(4) . ?
C022 C02M 1.397(4) . ?
C023 C031 1.391(4) . ?
C023 C041 1.371(4) . ?
C024 C02S 1.386(4) . ?
C025 C02V 1.378(4) . ?
C025 C042 1.496(4) . ?
C025 C043 1.388(4) . ?
C22 C21 1.387(4) . ?
C027 C046 1.395(4) . ?
C028 C03R 1.400(4) . ?
C029 C03K 1.552(4) . ?
C02B C02E 1.382(4) . ?
C02E C02P 1.394(4) . ?
C02F C047 1.379(4) . ?
C28 C29 1.385(4) . ?
C28 C33 1.399(4) . ?
C35 C36 1.383(4) . ?
C35 C40 1.395(4) . ?
C02J C02W 1.390(4) . ?
C02K C02T 1.391(4) . ?
C02M C03I 1.393(4) . ?
C02N C03Y 1.382(4) . ?
C02N C04B 1.387(5) . ?
C02O C03M 1.377(4) . ?
C02R C03D 1.394(4) . ?
C02U C03H 1.388(4) . ?
C02U C03W 1.395(4) . ?
C02V C039 1.392(4) . ?
C02Y C030 1.480(4) . ?
C02Y C03G 1.400(4) . ?
C02Z C03V 1.398(4) . ?
C033 C03Z 1.391(4) . ?
C033 C042 1.511(4) . ?
C034 C04F 1.378(4) . ?
C035 C04B 1.391(4) . ?
C036 C03J 1.389(4) . ?
C036 C045 1.388(5) . ?
C037 C03N 1.386(4) . ?
C29 C30 1.389(4) . ?
C039 C04I 1.403(5) . ?
C03A C044 1.396(4) . ?
C03B C042 1.521(4) . ?
C03B C04E 1.407(5) . ?
C03B C04G 1.379(5) . ?
C16 C15 1.394(4) . ?
C16 C17 1.382(5) . ?
C03D C03R 1.393(4) . ?
C03E C04J 1.394(5) . ?
C03E C04Q 1.391(4) . ?
C03G C041 1.394(4) . ?
C03H C03Q 1.391(4) . ?
C33 C32 1.382(5) . ?
C03M C03T 1.381(5) . ?
C03N C03V 1.382(5) . ?
C03O C04R 1.380(5) . ?
C36 C37 1.389(4) . ?
C03Q C04O 1.382(5) . ?
C03S C03X 1.370(5) . ?
C03S C040 1.391(4) . ?
C03T C04F 1.385(5) . ?
C18 C17 1.395(5) . ?
C03W C04V 1.394(4) . ?
C03X C044 1.385(5) . ?
C03Z C04W 1.381(5) . ?
C042 C049 1.561(4) . ?
C043 C04E 1.476(5) . ?
C043 C04U 1.380(5) . ?
C045 C04K 1.383(5) . ?
C046 C047 1.387(4) . ?
C40 C39 1.387(4) . ?
C37 C38 1.388(5) . ?
C38 C39 1.371(5) . ?
C04E C04S 1.397(5) . ?
C04G C04N 1.397(5) . ?
C04H C04K 1.393(4) . ?
C04I C04U 1.397(5) . ?
C04J C04Z 1.380(5) . ?
C32 C31 1.383(5) . ?
C04N C04X 1.371(6) . ?
C04O C04V 1.382(5) . ?
C30 C31 1.382(5) . ?
C04Q C04Y 1.375(5) . ?
C04R C04W 1.381(5) . ?
C04S C04X 1.406(5) . ?
C04Y C050 1.382(6) . ?
C04Z C050 1.384(6) . ?

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
C26 N2 C27 114.5(2) . . ?
C26 N3 C34 114.4(2) . . ?
C00P N003 C00U 114.9(2) . . ?
C00M N004 C00V 119.8(2) . . ?
C00M N004 C00W 116.7(2) . . ?
C00W N004 C00V 118.0(2) . . ?
C00P N005 C015 115.1(2) . . ?
C7 N4 C1 119.7(2) . . ?
C7 N4 C24 115.3(2) . . ?
C24 N4 C1 118.0(2) . . ?
C00O N007 C00N 115.1(2) . . ?
C00O N008 C021 115.2(2) . . ?
C34 N1 C27 115.4(2) . . ?
C01N N00A C00S 116.9(2) . . ?
C01R N00A C00S 120.1(2) . . ?
C01R N00A C01N 117.0(2) . . ?
C021 N00B C00N 114.5(2) . . ?
C015 N00C C00U 115.6(2) . . ?
C01G N00D C023 117.1(2) . . ?
C02V N00D C01G 116.5(2) . . ?
C02V N00D C023 119.4(2) . . ?
C030 N00E C01Z 115.2(2) . . ?
C01M N00F C030 114.8(2) . . ?
C01Z N00G C01M 115.3(2) . . ?
N2 C26 N3 125.8(2) . . ?
N2 C26 C4 118.0(2) . . ?
N3 C26 C4 116.2(2) . . ?
C01F C00I C00N 120.8(3) . . ?
C01F C00I C02F 119.2(3) . . ?
C02F C00I C00N 119.9(2) . . ?
C00M C00J C029 123.2(2) . . ?
C017 C00J C00M 123.0(3) . . ?
C017 C00J C029 113.8(2) . . ?
N3 C34 C35 117.5(2) . . ?
N1 C34 N3 124.7(2) . . ?
N1 C34 C35 117.7(2) . . ?
C20 C19 C13 125.0(2) . . ?
C20 C19 C24 118.7(3) . . ?
C24 C19 C13 116.3(2) . . ?
C00J C00M N004 115.5(2) . . ?
C00J C00M C01C 117.3(3) . . ?
C01C C00M N004 127.1(2) . . ?
N007 C00N C00I 117.1(2) . . ?
N00B C00N N007 125.4(2) . . ?
N00B C00N C00I 117.5(2) . . ?
N007 C00O N008 124.4(2) . . ?
N007 C00O C02U 118.2(2) . . ?
N008 C00O C02U 117.4(2) . . ?
N003 C00P C00R 118.2(2) . . ?
N005 C00P N003 125.0(2) . . ?
N005 C00P C00R 116.8(2) . . ?
N2 C27 C28 117.5(2) . . ?
N1 C27 N2 124.8(2) . . ?
N1 C27 C28 117.6(2) . . ?
C02D C00R C00P 119.5(2) . . ?
C02D C00R C02J 119.5(2) . . ?
C02J C00R C00P 121.0(2) . . ?
C02S C00S N00A 120.3(3) . . ?
C03I C00S N00A 119.3(2) . . ?
C03I C00S C02S 120.2(3) . . ?
C01B C14 C13 109.9(2) . . ?
C15 C14 C13 129.8(3) . . ?
C15 C14 C01B 120.1(3) . . ?
N003 C00U C012 117.7(2) . . ?
N00C C00U N003 124.6(2) . . ?
N00C C00U C012 117.7(2) . . ?
C00X C00V N004 120.7(2) . . ?
C02W C00V N004 118.9(2) . . ?
C02W C00V C00X 120.4(2) . . ?
C01H C00W N004 120.7(2) . . ?
C01H C00W C01L 119.4(3) . . ?
C01L C00W N004 119.8(2) . . ?
C02D C00X C00V 119.7(3) . . ?
C5 C4 C26 119.3(2) . . ?
C5 C4 C3 119.4(2) . . ?
C3 C4 C26 121.3(2) . . ?
C19 C13 C14 120.9(2) . . ?
C19 C13 C25 109.7(2) . . ?
C14 C13 C25 108.7(2) . . ?
C12 C13 C19 105.2(2) . . ?
C12 C13 C14 100.8(2) . . ?
C12 C13 C25 110.9(2) . . ?
C7 C12 C13 122.7(2) . . ?
C7 C12 C11 123.4(3) . . ?
C11 C12 C13 113.6(2) . . ?
C01C C011 C02L 122.7(3) . . ?
C02O C012 C00U 120.0(3) . . ?
C034 C012 C00U 121.3(3) . . ?
C034 C012 C02O 118.7(3) . . ?
C12 C7 N4 115.9(2) . . ?
C12 C7 C8 116.9(3) . . ?
C8 C7 N4 127.1(2) . . ?
C9 C8 C7 119.5(3) . . ?
N005 C015 C019 117.4(2) . . ?
N00C C015 N005 124.6(2) . . ?
N00C C015 C019 118.0(2) . . ?
C01N C016 C01T 117.0(2) . . ?
C035 C016 C01N 118.8(3) . . ?
C035 C016 C01T 123.9(3) . . ?
C00J C017 C01K 106.1(2) . . ?
C00J C017 C02L 120.1(3) . . ?
C02L C017 C01K 133.8(3) . . ?
C19 C20 C21 121.3(3) . . ?
C03A C019 C015 120.4(2) . . ?
C03A C019 C040 120.0(3) . . ?
C040 C019 C015 119.7(3) . . ?
C01S C01A C02R 108.9(2) . . ?
C037 C01A C01S 120.4(3) . . ?
C037 C01A C02R 130.7(3) . . ?
C14 C01B C11 108.7(2) . . ?
C18 C01B C14 120.4(3) . . ?
C18 C01B C11 130.9(3) . . ?
C00M C01C C011 119.5(2) . . ?
C01K C01D C029 109.8(2) . . ?
C02P C01D C01K 120.0(3) . . ?
C02P C01D C029 129.8(3) . . ?
C22 C23 C24 120.7(3) . . ?
C027 C01F C00I 120.2(3) . . ?
C033 C01G N00D 120.3(3) . . ?
C03O C01G N00D 120.7(3) . . ?
C03O C01G C033 119.1(3) . . ?
C02K C01H C00W 120.4(3) . . ?
C2 C1 N4 119.1(2) . . ?
C2 C1 C6 120.5(2) . . ?
C6 C1 N4 120.4(2) . . ?
C6 C5 C4 120.7(2) . . ?
C01D C01K C017 108.9(2) . . ?
C01P C01K C017 130.7(3) . . ?
C01P C01K C01D 120.4(3) . . ?
C00W C01L C029 116.7(2) . . ?
C01O C01L C00W 118.7(3) . . ?
C01O C01L C029 124.6(2) . . ?
N00F C01M N00G 125.1(3) . . ?
N00F C01M C03E 117.5(2) . . ?
N00G C01M C03E 117.5(3) . . ?
C016 C01N N00A 120.3(2) . . ?
C03Y C01N N00A 120.6(3) . . ?
C03Y C01N C016 119.1(3) . . ?
C02T C01O C01L 121.7(3) . . ?
C01K C01P C02B 119.0(3) . . ?
C1 C2 C3 119.9(2) . . ?
C020 C01R N00A 116.2(2) . . ?
C020 C01R C028 117.7(3) . . ?
C028 C01R N00A 126.0(3) . . ?
C01A C01S C01T 109.8(2) . . ?
C02Z C01S C01A 120.1(3) . . ?
C02Z C01S C01T 129.5(3) . . ?
C016 C01T C01S 123.0(2) . . ?
C016 C01T C032 108.0(2) . . ?
C01S C01T C032 108.1(2) . . ?
C020 C01T C016 106.5(2) . . ?
C020 C01T C01S 100.3(2) . . ?
C020 C01T C032 110.5(2) . . ?
C03J C01U C01Z 120.2(3) . . ?
C04H C01U C01Z 119.5(3) . . ?
C04H C01U C03J 120.3(3) . . ?
C5 C6 C1 119.5(3) . . ?
C02Y C01W C031 120.8(3) . . ?
C19 C24 N4 120.0(2) . . ?
C23 C24 N4 120.6(2) . . ?
C23 C24 C19 119.3(3) . . ?
C11 C10 C9 117.3(3) . . ?
N00E C01Z C01U 117.5(3) . . ?
N00G C01Z N00E 124.4(2) . . ?
N00G C01Z C01U 118.0(2) . . ?
C01R C020 C01T 123.6(3) . . ?
C01R C020 C02R 123.3(3) . . ?
C02R C020 C01T 113.0(2) . . ?
N008 C021 C022 116.6(2) . . ?
N00B C021 N008 125.2(2) . . ?
N00B C021 C022 118.2(2) . . ?
C024 C022 C021 119.4(2) . . ?
C024 C022 C02M 119.6(3) . . ?
C02M C022 C021 121.0(2) . . ?
C031 C023 N00D 119.5(3) . . ?
C041 C023 N00D 119.3(3) . . ?
C041 C023 C031 121.1(3) . . ?
C02S C024 C022 120.4(3) . . ?
C02V C025 C042 123.9(3) . . ?
C02V C025 C043 123.5(3) . . ?
C043 C025 C042 112.5(3) . . ?
C23 C22 C21 119.9(3) . . ?
C01F C027 C046 120.3(3) . . ?
C01R C028 C03R 119.1(3) . . ?
C00J C029 C01D 100.5(2) . . ?
C00J C029 C01L 106.3(2) . . ?
C00J C029 C03K 109.8(2) . . ?
C01D C029 C03K 109.0(2) . . ?
C01L C029 C01D 121.2(2) . . ?
C01L C029 C03K 109.3(2) . . ?
C12 C11 C01B 106.7(2) . . ?
C12 C11 C10 119.6(3) . . ?
C10 C11 C01B 133.7(3) . . ?
C02E C02B C01P 120.6(3) . . ?
C22 C21 C20 119.9(3) . . ?
C00R C02D C00X 120.5(2) . . ?
C02B C02E C02P 120.6(3) . . ?
C047 C02F C00I 120.3(3) . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 C33 119.3(3) . . ?
C33 C28 C27 120.2(3) . . ?
C36 C35 C34 120.7(2) . . ?
C36 C35 C40 119.4(3) . . ?
C40 C35 C34 119.9(3) . . ?
C8 C9 C10 122.7(3) . . ?
C02W C02J C00R 119.9(3) . . ?
C01H C02K C02T 120.5(3) . . ?
C017 C02L C011 117.1(3) . . ?
C03I C02M C022 119.6(3) . . ?
C03Y C02N C04B 120.6(3) . . ?
C03M C02O C012 120.3(3) . . ?
C01D C02P C02E 119.3(3) . . ?
C020 C02R C01A 107.0(2) . . ?
C020 C02R C03D 119.5(3) . . ?
C03D C02R C01A 133.4(3) . . ?
C024 C02S C00S 119.7(3) . . ?
C01O C02T C02K 119.2(3) . . ?
C03H C02U C00O 120.5(3) . . ?
C03H C02U C03W 119.8(3) . . ?
C03W C02U C00O 119.7(3) . . ?
C025 C02V N00D 116.0(3) . . ?
C025 C02V C039 117.8(3) . . ?
C039 C02V N00D 126.1(3) . . ?
C00V C02W C02J 120.0(3) . . ?
C2 C3 C4 120.0(3) . . ?
C01W C02Y C030 119.8(2) . . ?
C01W C02Y C03G 119.7(3) . . ?
C03G C02Y C030 120.4(3) . . ?
C01S C02Z C03V 119.0(3) . . ?
N00E C030 N00F 125.1(3) . . ?
N00E C030 C02Y 117.1(3) . . ?
N00F C030 C02Y 117.7(2) . . ?
C01W C031 C023 118.9(3) . . ?
C01G C033 C042 117.2(3) . . ?
C03Z C033 C01G 118.5(3) . . ?
C03Z C033 C042 124.3(3) . . ?
C04F C034 C012 120.5(3) . . ?
C04B C035 C016 121.6(3) . . ?
C045 C036 C03J 120.0(3) . . ?
C03N C037 C01A 118.7(3) . . ?
C28 C29 C30 120.4(3) . . ?
C02V C039 C04I 118.9(3) . . ?
C019 C03A C044 119.9(3) . . ?
C04E C03B C042 109.0(3) . . ?
C04G C03B C042 130.2(3) . . ?
C04G C03B C04E 120.3(3) . . ?
C17 C16 C15 120.8(3) . . ?
C03R C03D C02R 117.4(3) . . ?
C04J C03E C01M 120.5(3) . . ?
C04Q C03E C01M 120.5(3) . . ?
C04Q C03E C04J 119.0(3) . . ?
C14 C15 C16 119.2(3) . . ?
C041 C03G C02Y 119.5(3) . . ?
C02U C03H C03Q 120.4(3) . . ?
C00S C03I C02M 120.4(3) . . ?
C01U C03J C036 120.0(3) . . ?
C32 C33 C28 120.0(3) . . ?
C02O C03M C03T 120.5(3) . . ?
C03V C03N C037 121.2(3) . . ?
C04R C03O C01G 120.6(3) . . ?
C35 C36 C37 120.2(3) . . ?
C04O C03Q C03H 119.8(3) . . ?
C03D C03R C028 122.7(3) . . ?
C03X C03S C040 120.4(3) . . ?
C03M C03T C04F 119.7(3) . . ?
C01B C18 C17 118.7(3) . . ?
C03N C03V C02Z 120.4(3) . . ?
C04V C03W C02U 119.5(3) . . ?
C03S C03X C044 120.5(3) . . ?
C02N C03Y C01N 120.9(3) . . ?
C04W C03Z C033 121.8(3) . . ?
C03S C040 C019 119.6(3) . . ?
C023 C041 C03G 120.0(3) . . ?
C025 C042 C033 106.3(2) . . ?
C025 C042 C03B 101.6(3) . . ?
C025 C042 C049 109.6(3) . . ?
C033 C042 C03B 122.2(3) . . ?
C033 C042 C049 108.5(3) . . ?
C03B C042 C049 108.1(2) . . ?
C025 C043 C04E 106.7(3) . . ?
C04U C043 C025 119.1(3) . . ?
C04U C043 C04E 134.1(3) . . ?
C03X C044 C03A 119.7(3) . . ?
C04K C045 C036 119.7(3) . . ?
C047 C046 C027 119.6(3) . . ?
C02F C047 C046 120.3(3) . . ?
C39 C40 C35 119.7(3) . . ?
C38 C37 C36 120.2(3) . . ?
C02N C04B C035 119.0(3) . . ?
C16 C17 C18 120.8(3) . . ?
C39 C38 C37 119.5(3) . . ?
C03B C04E C043 109.1(3) . . ?
C04S C04E C03B 120.0(3) . . ?
C04S C04E C043 130.8(3) . . ?
C034 C04F C03T 120.3(3) . . ?
C03B C04G C04N 119.8(4) . . ?
C01U C04H C04K 119.5(3) . . ?
C04U C04I C039 122.3(3) . . ?
C04Z C04J C03E 120.6(3) . . ?
C045 C04K C04H 120.5(3) . . ?
C33 C32 C31 120.2(3) . . ?
C38 C39 C40 120.9(3) . . ?
C04X C04N C04G 120.0(4) . . ?
C04V C04O C03Q 120.3(3) . . ?
C31 C30 C29 119.9(3) . . ?
C04Y C04Q C03E 120.1(3) . . ?
C03O C04R C04W 120.6(3) . . ?
C04E C04S C04X 118.3(4) . . ?
C30 C31 C32 120.2(3) . . ?
C043 C04U C04I 118.1(3) . . ?
C04O C04V C03W 120.3(3) . . ?
C04R C04W C03Z 119.3(3) . . ?
C04N C04X C04S 121.4(3) . . ?
C04Q C04Y C050 120.7(3) . . ?
C04J C04Z C050 119.9(4) . . ?
C04Y C050 C04Z 119.7(3) . . ?

_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 1.549
_oxdiff_exptl_absorpt_empirical_full_min 0.793
