# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_natpa
_database_code_depnum_ccdc_archive 'CCDC 2359180'
loop_
_audit_author_name
_audit_author_address
'Xu Qiu'
;Shandong University of Science and Technology
China
;
_audit_update_record             
;
2024-05-30 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_audit_creation_date             2024-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.17(C H2 Cl2), C38 H29 N3'
_chemical_formula_sum            'C38.17 H29.33 Cl0.33 N3'
_chemical_formula_weight         541.79
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.1308(3)
_cell_length_b                   16.5271(2)
_cell_length_c                   48.6311(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.7290(10)
_cell_angle_gamma                90
_cell_volume                     17476.3(4)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    37507
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.4100
_cell_measurement_theta_min      3.2870
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6840
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            88316
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         2.032
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  13.00   0.50    0.50    --    0.00 -19.00-120.00   78
  2  ω     -1.00  54.00   0.50    0.50    --    0.00  72.00 -90.00  110
  3  ω    -73.00 -38.00   0.50    0.50    --    0.00 -19.00-120.00   70
  4  ω    -83.00  18.00   0.50    1.03    --    5.00 -19.00 150.00  202
  5  ω   -178.00 -92.00   0.50    1.03    --  -98.80 -72.00-120.00  172
  6  ω   -113.00 -61.00   0.50    1.03    --  -98.80  37.00-150.00  104
  7  ω   -158.00 -86.00   0.50    1.03    --  -98.80 -19.00  90.00  144
  8  ω   -111.00  -9.00   0.50    1.03    --  -98.80  37.00   0.00  204
  9  ω    -44.00  -9.00   0.50    1.03    --  -98.80  37.00-150.00   70
 10  ω    -85.00 -44.00   0.50    1.03    --  -98.80  72.00   0.00   82
 11  ω   -113.00  -9.00   0.50    1.03    --  -98.80  57.00   0.00  208
 12  ω   -117.00 -88.00   0.50    1.03    --  -98.80 -57.00-120.00   58
 13  ω   -129.00-103.00   0.50    1.03    --  -98.80 -19.00  60.00   52
 14  ω   -188.00-135.00   0.50    1.03    --  -98.80 -57.00  30.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0151346000
_diffrn_orient_matrix_UB_12      -0.0625793000
_diffrn_orient_matrix_UB_13      -0.0211573000
_diffrn_orient_matrix_UB_21      -0.0308188000
_diffrn_orient_matrix_UB_22      0.0544176000
_diffrn_orient_matrix_UB_23      -0.0243160000
_diffrn_orient_matrix_UB_31      0.0620152000
_diffrn_orient_matrix_UB_32      0.0425315000
_diffrn_orient_matrix_UB_33      -0.0000557000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                26189
_reflns_number_total             30832
_reflns_odcompleteness_completeness 98.78
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (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         0.285
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2246
_refine_ls_number_reflns         30832
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0598P)²+10.1465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1320
_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. Uiso/Uaniso restraints and constraints
Uanis(C05O) \\sim Ueq, Uanis(C06G) \\sim Ueq, Uanis(C06M) \\sim Ueq,
Uanis(C06F) \\sim Ueq, Uanis(C04N) \\sim Ueq, Uanis(C01U) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C04X) = Uanis(C1AA)
Uanis(C05W) = Uanis(C2AA)
Uanis(C1A) = Uanis(C1)
Uanis(C3) = Uanis(C3A)
Uanis(C2) = Uanis(C2A)
3. Others
 Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C1A)=Sof(H1A)=Sof(C2AA)=Sof(H2AA)=
 Sof(C1AA)=Sof(H1AA)=1-FVAR(1)
 Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C1)=Sof(H1)=Sof(C05W)=Sof(H05W)=Sof(C04X)=
 Sof(H04X)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C06X(H06,HA)
4.b Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C00Z(H00Z), C013(H013), C016(H016), C018(H018), C019(H019),
 C01H(H01H), C01L(H01L), C01O(H01O), C01P(H01P), C01W(H01W), C01Y(H01Y),
 C01Z(H01Z), C021(H021), C022(H022), C025(H025), C027(H027), C028(H028),
 C029(H029), C02A(H02A), C02C(H02C), C02D(H02D), C02F(H02F), C02H(H02H),
 C02I(H02I), C02J(H02J), C02L(H02L), C02M(H02M), C02N(H02N), C02O(H02O),
 C02P(H02P), C02U(H02U), C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z),
 C033(H033), C035(H035), C037(H037), C039(H039), C03A(H03L), C03B(H03B),
 C03C(H03C), C03D(H03G), C03F(H03F), C03H(H03N), C03I(H03O), C03J(H03J),
 C03M(H03M), C03Q(H03Q), C03R(H03R), C03S(H03S), C03T(H03T), C03U(H03U),
 C03V(H03V), C03W(H03W), C03X(H03X), C03Y(H03Y), C03Z(H03Z), C040(H040),
 C042(H042), C044(H044), C045(H045), C046(H046), C049(H049), C04B(H04O),
 C04C(H04P), C04D(H04D), C04E(H04Q), C04F(H04F), C04G(H04G), C04H(H04),
 C04I(H04S), C04J(H0AA), C04K(H04K), C04L(H04L), C04R(H04R), C04S(H3AA),
 C04T(H04T), C04U(H04U), C04Z(H04Z), C050(H050), C054(H054), C056(H056),
 C057(H057), C058(H058), C059(H059), C05B(H05G), C05E(H05M), C05G(H05L),
 C05I(H05N), C05J(H05J), C05M(H05U), C05P(H05P), C05Q(H05Q), C05R(H05),
 C05T(H05T), C2A(H2A), C3A(H3A), C1A(H1A), C2AA(H2AA), C1AA(H1AA), C2(H2),
 C3(H3), C1(H1), C05W(H05W), C04X(H04X), C05X(H05X), C05Y(H05Y), C05Z(H4AA),
 C060(H060), C061(H061), C062(H062), C063(H063), C064(H064), C065(H065),
 C067(H067), C068(H068), C06A(H06A), C06B(H06B), C06C(H06C), C06D(H06D),
 C06E(H06M), C06G(H06R), C06M(H06S), C06F(H06X), C04N(H5AA), C05O(H6AA),
 C06H(H06H), C06I(H06I), C06J(H06J), C06K(H06K), C06L(H06L), C06N(H06N),
 C06O(H06O), C06P(H06P), C06Q(H06Q), C06R(H06Y), C06S(H06Z), C06T(H06T),
 C06U(H06U), C06V(H06V), C06W(H06W)
4.c Fitted hexagon refined as free rotating group:
 C01E(C2A,C3A,C1A,C2AA,C1AA), C06G(C06M,C06F,C04N,C01U,C05O)
4.d Idealised Me refined as rotating group:
 C038(H03A,H03D,H03E), C03E(H03H,H03I,H03K), C043(H04J,H04M,H04N), C04P(H04A,
 H04B,H04C), C04V(H04E,H04H,H04I), C04W(H04V,H04W,H04Y), C053(H05H,H05I,H05K),
 C055(H05A,H05B,H05C), C05F(H05D,H05E,H05F), C05N(H05V,H05Z,H), C05S(H05O,H05R,
 H05S), C066(H06E,H06F,H06G)
;
_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
Cl01 Cl 0.25183(3) 0.41224(4) 0.51014(2) 0.05688(15) Uani 1 1 d . . . . .
N003 N 0.02892(7) 0.44948(9) 0.58021(3) 0.0272(3) Uani 1 1 d . . . . .
N004 N -0.30493(6) 0.51144(9) 0.58414(3) 0.0267(3) Uani 1 1 d . . . . .
N005 N 0.40635(7) 0.50600(8) 0.57776(3) 0.0275(3) Uani 1 1 d . . . . .
N006 N 0.30482(7) -0.14693(9) 0.70382(3) 0.0299(3) Uani 1 1 d . . . . .
N007 N 0.34942(7) 0.36776(9) 0.77480(3) 0.0291(3) Uani 1 1 d . . . . .
N008 N -0.02442(7) -0.14732(9) 0.71335(3) 0.0302(3) Uani 1 1 d . . . . .
N009 N 0.42665(8) 0.01871(9) 0.62836(3) 0.0344(4) Uani 1 1 d . . . . .
N00A N -0.17504(7) 0.30471(9) 0.52318(3) 0.0320(3) Uani 1 1 d . . . . .
N00B N 0.10340(8) -0.00374(10) 0.63582(3) 0.0343(4) Uani 1 1 d . . . . .
N00C N 0.48895(7) 0.22322(10) 0.53109(4) 0.0397(4) Uani 1 1 d . . . . .
N00D N 0.13102(8) 0.17985(11) 0.53329(4) 0.0410(4) Uani 1 1 d . . . . .
N00E N 0.21081(9) 0.49649(10) 0.85071(4) 0.0427(4) Uani 1 1 d . . . . .
C00F C 0.38937(7) 0.56539(10) 0.64990(3) 0.0244(3) Uani 1 1 d . . . . .
N00G N 0.39995(8) -0.11893(11) 0.89185(4) 0.0438(4) Uani 1 1 d . . . . .
N00H N 0.25995(8) 0.41611(12) 0.58744(3) 0.0432(4) Uani 1 1 d . . . . .
C00I C -0.28907(7) 0.51668(10) 0.61311(4) 0.0250(3) Uani 1 1 d . . . . .
C00J C 0.35530(8) 0.63626(10) 0.57233(3) 0.0253(4) Uani 1 1 d . . . . .
C00K C 0.38123(8) 0.57074(10) 0.56064(3) 0.0254(4) Uani 1 1 d . . . . .
C00L C 0.41087(7) 0.50876(10) 0.60665(3) 0.0233(3) Uani 1 1 d . . . . .
C00M C -0.32039(8) 0.56713(10) 0.62891(4) 0.0252(4) Uani 1 1 d . . . . .
C00N C -0.25380(8) 0.51247(11) 0.67176(4) 0.0268(4) Uani 1 1 d . . . . .
C00O C 0.38389(7) 0.57010(10) 0.62001(3) 0.0229(3) Uani 1 1 d . . . . .
C00P C 0.01768(7) 0.53005(10) 0.62132(3) 0.0248(3) Uani 1 1 d . . . . .
C00Q C 0.42585(8) 0.50319(10) 0.66532(4) 0.0268(4) Uani 1 1 d . . . . .
C00R C -0.01294(7) 0.49850(10) 0.56206(3) 0.0255(4) Uani 1 1 d . . . . .
C00S C -0.20704(8) 0.35548(10) 0.53903(3) 0.0258(4) Uani 1 1 d . . . . .
C00T C -0.30128(8) 0.56664(10) 0.65874(4) 0.0264(4) Uani 1 1 d . . . . .
C00U C 0.44572(8) 0.44623(10) 0.62243(4) 0.0275(4) Uani 1 1 d . . . . .
H00U H 0.4635 0.4060 0.6132 0.033 Uiso 1 1 calc R . . . .
C00V C 0.04491(8) 0.46695(10) 0.60864(4) 0.0259(4) Uani 1 1 d . . . . .
C00W C -0.39096(8) 0.60323(10) 0.58300(4) 0.0272(4) Uani 1 1 d . . . . .
C00X C 0.35677(8) 0.32866(10) 0.72697(4) 0.0258(4) Uani 1 1 d . . . . .
C00Y C -0.03937(8) 0.56599(10) 0.57261(4) 0.0261(4) Uani 1 1 d . . . . .
C00Z C -0.18912(8) 0.43595(11) 0.54388(4) 0.0286(4) Uani 1 1 d . . . . .
H00Z H -0.1551 0.4556 0.5373 0.034 Uiso 1 1 calc R . . . .
C010 C -0.37501(8) 0.61922(10) 0.61457(4) 0.0264(4) Uani 1 1 d . . . . .
C011 C -0.15569(8) 0.33508(11) 0.49883(3) 0.0274(4) Uani 1 1 d . . . . .
C012 C -0.06896(8) -0.20277(10) 0.70049(4) 0.0290(4) Uani 1 1 d . . . . .
C013 C -0.25706(8) 0.32670(10) 0.54988(3) 0.0275(4) Uani 1 1 d . . . . .
H013 H -0.2692 0.2730 0.5470 0.033 Uiso 1 1 calc R . . . .
C014 C -0.27137(8) 0.45754(10) 0.56906(3) 0.0248(3) Uani 1 1 d . . . . .
C015 C 0.07886(8) 0.48640(11) 0.66712(4) 0.0282(4) Uani 1 1 d . . . . .
C016 C -0.23968(8) 0.46682(11) 0.62643(4) 0.0283(4) Uani 1 1 d . . . . .
H016 H -0.2180 0.4359 0.6156 0.034 Uiso 1 1 calc R . . . .
C017 C 0.42718(8) 0.43475(10) 0.56495(4) 0.0274(4) Uani 1 1 d . . . . .
C018 C 0.45341(8) 0.44433(11) 0.65058(4) 0.0286(4) Uani 1 1 d . . . . .
H018 H 0.4772 0.4037 0.6604 0.034 Uiso 1 1 calc R . . . .
C019 C -0.02682(8) 0.48099(11) 0.53346(4) 0.0291(4) Uani 1 1 d . . . . .
H019 H -0.0093 0.4359 0.5266 0.035 Uiso 1 1 calc R . . . .
C01A C -0.02973(8) 0.58651(10) 0.60375(4) 0.0264(4) Uani 1 1 d . . . . .
C01B C 0.31689(8) -0.16949(11) 0.78092(4) 0.0290(4) Uani 1 1 d . . . . .
C01C C 0.33599(8) 0.34324(10) 0.69763(4) 0.0267(4) Uani 1 1 d . . . . .
C01D C 0.05503(8) 0.38009(11) 0.56858(4) 0.0277(4) Uani 1 1 d . . . . .
C01F C -0.35677(8) 0.55126(10) 0.56909(4) 0.0264(4) Uani 1 1 d . . . . .
C01G C 0.31308(8) 0.40341(11) 0.79337(4) 0.0291(4) Uani 1 1 d . . . . .
C01H C -0.28892(8) 0.37727(11) 0.56492(4) 0.0273(4) Uani 1 1 d . . . . .
H01H H -0.3220 0.3574 0.5722 0.033 Uiso 1 1 calc R . . . .
N01I N 0.08766(9) -0.15162(13) 0.90036(4) 0.0505(5) Uani 1 1 d . . . . .
C01J C 0.03429(8) 0.53935(11) 0.65108(4) 0.0268(4) Uani 1 1 d . . . . .
C01K C 0.29227(8) 0.40617(11) 0.68851(4) 0.0271(4) Uani 1 1 d . . . . .
C01L C 0.48591(8) 0.43093(11) 0.55938(4) 0.0290(4) Uani 1 1 d . . . . .
H01L H 0.5122 0.4750 0.5635 0.035 Uiso 1 1 calc R . . . .
C01M C -0.00738(8) -0.14227(11) 0.74230(4) 0.0290(4) Uani 1 1 d . . . . .
C01N C 0.32269(8) -0.13857(10) 0.73269(4) 0.0279(4) Uani 1 1 d . . . . .
C01O C 0.38785(8) -0.06575(11) 0.77013(4) 0.0312(4) Uani 1 1 d . . . . .
H01O H 0.4178 -0.0267 0.7759 0.037 Uiso 1 1 calc R . . . .
C01P C -0.22388(8) 0.46383(11) 0.65461(4) 0.0290(4) Uani 1 1 d . . . . .
H01P H -0.1927 0.4290 0.6628 0.035 Uiso 1 1 calc R . . . .
C01Q C 0.29528(8) 0.38047(11) 0.63973(4) 0.0304(4) Uani 1 1 d . . . . .
C01R C 0.39558(8) 0.31347(10) 0.78664(4) 0.0274(4) Uani 1 1 d . . . . .
C01S C 0.33663(8) -0.10374(11) 0.68500(4) 0.0284(4) Uani 1 1 d . . . . .
C01T C 0.33131(8) 0.37553(10) 0.74587(4) 0.0266(4) Uani 1 1 d . . . . .
C01V C -0.17638(9) 0.21944(11) 0.52705(4) 0.0312(4) Uani 1 1 d . . . . .
C01W C 0.26810(8) 0.45108(11) 0.70869(4) 0.0296(4) Uani 1 1 d . . . . .
H01W H 0.2395 0.4917 0.7029 0.036 Uiso 1 1 calc R . . . .
C01X C 0.36259(8) -0.10929(11) 0.79030(4) 0.0294(4) Uani 1 1 d . . . . .
C01Y C 0.35938(8) 0.61900(11) 0.66627(4) 0.0299(4) Uani 1 1 d . . . . .
H01Y H 0.3328 0.6581 0.6571 0.036 Uiso 1 1 calc R . . . .
C01Z C -0.32655(8) 0.61753(11) 0.67759(4) 0.0317(4) Uani 1 1 d . . . . .
H01Z H -0.3561 0.6555 0.6702 0.038 Uiso 1 1 calc R . . . .
C020 C 0.25971(8) -0.20328(11) 0.69193(4) 0.0288(4) Uani 1 1 d . . . . .
C021 C 0.11458(8) 0.38327(11) 0.56355(4) 0.0297(4) Uani 1 1 d . . . . .
H021 H 0.1378 0.4300 0.5679 0.036 Uiso 1 1 calc R . . . .
C022 C -0.06605(8) 0.52956(12) 0.51528(4) 0.0316(4) Uani 1 1 d . . . . .
H022 H -0.0751 0.5169 0.4963 0.038 Uiso 1 1 calc R . . . .
C023 C 0.01116(8) -0.10737(11) 0.69535(4) 0.0286(4) Uani 1 1 d . . . . .
C024 C 0.23147(8) -0.25211(11) 0.70931(4) 0.0307(4) Uani 1 1 d . . . . .
C025 C -0.22162(8) 0.48651(11) 0.55845(4) 0.0277(4) Uani 1 1 d . . . . .
H025 H -0.2100 0.5404 0.5611 0.033 Uiso 1 1 calc R . . . .
C026 C 0.07330(8) -0.03932(11) 0.65630(4) 0.0293(4) Uani 1 1 d . . . . .
C027 C 0.33238(8) 0.70007(11) 0.55450(4) 0.0309(4) Uani 1 1 d . . . . .
H027 H 0.3145 0.7440 0.5619 0.037 Uiso 1 1 calc R . . . .
C028 C 0.38818(8) 0.36884(11) 0.55916(4) 0.0314(4) Uani 1 1 d . . . . .
H028 H 0.3484 0.3716 0.5627 0.038 Uiso 1 1 calc R . . . .
C029 C 0.43484(8) 0.50038(12) 0.69470(4) 0.0316(4) Uani 1 1 d . . . . .
H029 H 0.4598 0.4603 0.7043 0.038 Uiso 1 1 calc R . . . .
C02A C 0.41444(8) -0.10162(11) 0.65658(4) 0.0304(4) Uani 1 1 d . . . . .
H02A H 0.4467 -0.1269 0.6501 0.037 Uiso 1 1 calc R . . . .
C02B C 0.34932(8) 0.63989(10) 0.60317(3) 0.0260(4) Uani 1 1 d . . . . .
C02C C -0.19105(8) 0.39123(11) 0.48161(4) 0.0288(4) Uani 1 1 d . . . . .
H02C H -0.2279 0.4095 0.4860 0.035 Uiso 1 1 calc R . . . .
C02D C 0.09021(8) 0.41694(11) 0.62512(4) 0.0317(4) Uani 1 1 d . . . . .
H02D H 0.1091 0.3766 0.6164 0.038 Uiso 1 1 calc R . . . .
C02E C 0.46735(8) 0.29472(11) 0.54212(4) 0.0301(4) Uani 1 1 d . . . . .
C02F C 0.08999(8) -0.11538(11) 0.66750(4) 0.0321(4) Uani 1 1 d . . . . .
H02F H 0.1221 -0.1435 0.6620 0.039 Uiso 1 1 calc R . . . .
C02G C 0.42213(8) 0.26162(11) 0.76948(4) 0.0291(4) Uani 1 1 d . . . . .
C02H C -0.07854(8) 0.61420(11) 0.55350(4) 0.0307(4) Uani 1 1 d . . . . .
H02H H -0.0962 0.6596 0.5601 0.037 Uiso 1 1 calc R . . . .
C02I C -0.00443(8) -0.03040(11) 0.68502(4) 0.0313(4) Uani 1 1 d . . . . .
H02I H -0.0355 -0.0016 0.6911 0.038 Uiso 1 1 calc R . . . .
C02J C 0.50591(8) 0.36152(11) 0.54772(4) 0.0301(4) Uani 1 1 d . . . . .
H02J H 0.5453 0.3597 0.5436 0.036 Uiso 1 1 calc R . . . .
C02K C 0.29629(8) -0.18398(10) 0.75154(4) 0.0278(4) Uani 1 1 d . . . . .
C02L C 0.14003(8) 0.31751(12) 0.55207(4) 0.0316(4) Uani 1 1 d . . . . .
H02L H 0.1802 0.3204 0.5489 0.038 Uiso 1 1 calc R . . . .
C02M C 0.00816(8) 0.59821(12) 0.66710(4) 0.0314(4) Uani 1 1 d . . . . .
H02M H -0.0207 0.6344 0.6577 0.038 Uiso 1 1 calc R . . . .
C02N C 0.05637(8) -0.07194(12) 0.78079(4) 0.0329(4) Uani 1 1 d . . . . .
H02N H 0.0847 -0.0316 0.7873 0.040 Uiso 1 1 calc R . . . .
C02O C 0.28611(8) 0.43563(11) 0.73625(4) 0.0301(4) Uani 1 1 d . . . . .
H02O H 0.2687 0.4647 0.7492 0.036 Uiso 1 1 calc R . . . .
C02P C 0.38329(9) 0.57041(11) 0.53208(4) 0.0318(4) Uani 1 1 d . . . . .
H02P H 0.4000 0.5261 0.5244 0.038 Uiso 1 1 calc R . . . .
C02Q C 0.40657(8) 0.26474(11) 0.73748(4) 0.0292(4) Uani 1 1 d . . . . .
C02R C -0.01123(8) -0.18280(11) 0.78988(4) 0.0318(4) Uani 1 1 d . . . . .
C02S C 0.10597(9) 0.24749(11) 0.54527(4) 0.0324(4) Uani 1 1 d . . . . .
C02T C 0.27564(8) 0.39992(12) 0.61061(4) 0.0344(4) Uani 1 1 d . . . . .
C02U C -0.09202(8) 0.59707(12) 0.52517(4) 0.0334(4) Uani 1 1 d . . . . .
H02U H -0.1182 0.6305 0.5130 0.040 Uiso 1 1 calc R . . . .
C02V C 0.03350(8) -0.12201(12) 0.80017(4) 0.0322(4) Uani 1 1 d . . . . .
C02W C 0.10641(8) 0.42661(12) 0.65301(4) 0.0322(4) Uani 1 1 d . . . . .
H02W H 0.1363 0.3931 0.6631 0.039 Uiso 1 1 calc R . . . .
C02X C 0.05871(8) -0.14905(11) 0.68683(4) 0.0317(4) Uani 1 1 d . . . . .
H02X H 0.0697 -0.2001 0.6942 0.038 Uiso 1 1 calc R . . . .
C02Y C -0.44223(9) 0.64125(11) 0.56700(4) 0.0324(4) Uani 1 1 d . . . . .
H02Y H -0.4650 0.6767 0.5759 0.039 Uiso 1 1 calc R . . . .
C02Z C 0.02666(9) 0.00347(11) 0.66550(4) 0.0323(4) Uani 1 1 d . . . . .
H02Z H 0.0163 0.0550 0.6585 0.039 Uiso 1 1 calc R . . . .
C030 C -0.09811(8) -0.25348(11) 0.71689(4) 0.0328(4) Uani 1 1 d . . . . .
C031 C 0.06727(8) 0.54984(12) 0.71070(4) 0.0344(4) Uani 1 1 d . . . . .
C032 C -0.03294(8) -0.19195(11) 0.76040(4) 0.0302(4) Uani 1 1 d . . . . .
C033 C 0.27352(8) 0.42410(11) 0.65988(4) 0.0299(4) Uani 1 1 d . . . . .
H033 H 0.2459 0.4662 0.6545 0.036 Uiso 1 1 calc R . . . .
C034 C 0.55069(8) 0.19767(11) 0.54061(4) 0.0327(4) Uani 1 1 d . . . . .
C035 C 0.40852(8) 0.29869(11) 0.54806(4) 0.0327(4) Uani 1 1 d . . . . .
H035 H 0.3825 0.2541 0.5446 0.039 Uiso 1 1 calc R . . . .
C036 C 0.45777(9) 0.09072(11) 0.63921(4) 0.0326(4) Uani 1 1 d . . . . .
C037 C -0.23691(8) 0.50734(11) 0.70098(4) 0.0309(4) Uani 1 1 d . . . . .
H037 H -0.2069 0.4705 0.7089 0.037 Uiso 1 1 calc R . . . .
C038 C -0.09362(8) 0.57529(12) 0.61212(4) 0.0311(4) Uani 1 1 d . . . . .
H03A H -0.1084 0.5216 0.6074 0.047 Uiso 1 1 calc GR . . . .
H03D H -0.1220 0.6140 0.6023 0.047 Uiso 1 1 calc GR . . . .
H03E H -0.0899 0.5834 0.6319 0.047 Uiso 1 1 calc GR . . . .
C039 C 0.24272(8) -0.21001(11) 0.66281(4) 0.0322(4) Uani 1 1 d . . . . .
H039 H 0.2610 -0.1766 0.6513 0.039 Uiso 1 1 calc R . . . .
C03A C 0.36906(8) -0.08015(11) 0.74250(4) 0.0312(4) Uani 1 1 d . . . . .
H03L H 0.3868 -0.0513 0.7296 0.037 Uiso 1 1 calc R . . . .
C03B C 0.41511(8) 0.31136(11) 0.81569(4) 0.0316(4) Uani 1 1 d . . . . .
H03B H 0.3981 0.3470 0.8269 0.038 Uiso 1 1 calc R . . . .
C03C C 0.33704(8) 0.31649(11) 0.64804(4) 0.0326(4) Uani 1 1 d . . . . .
H03C H 0.3513 0.2858 0.6345 0.039 Uiso 1 1 calc R . . . .
C03D C -0.37461(9) 0.53866(11) 0.54026(4) 0.0324(4) Uani 1 1 d . . . . .
H03G H -0.3516 0.5043 0.5311 0.039 Uiso 1 1 calc R . . . .
C03E C -0.43348(8) 0.59622(12) 0.62610(4) 0.0310(4) Uani 1 1 d . . . . .
H03H H -0.4449 0.5415 0.6210 0.046 Uiso 1 1 calc GR . . . .
H03I H -0.4665 0.6319 0.6184 0.046 Uiso 1 1 calc GR . . . .
H03K H -0.4253 0.6010 0.6461 0.046 Uiso 1 1 calc GR . . . .
C03F C 0.35662(8) 0.29930(11) 0.67570(4) 0.0309(4) Uani 1 1 d . . . . .
H03F H 0.3845 0.2573 0.6805 0.037 Uiso 1 1 calc R . . . .
C03G C 0.39577(8) -0.02466(11) 0.64707(4) 0.0294(4) Uani 1 1 d . . . . .
C03H C 0.03738(8) -0.08231(11) 0.75307(4) 0.0322(4) Uani 1 1 d . . . . .
H03N H 0.0537 -0.0498 0.7407 0.039 Uiso 1 1 calc R . . . .
C03I C -0.08401(8) -0.20666(11) 0.67123(4) 0.0322(4) Uani 1 1 d . . . . .
H03O H -0.0642 -0.1727 0.6605 0.039 Uiso 1 1 calc R . . . .
C03J C 0.02059(8) 0.31028(11) 0.56169(4) 0.0325(4) Uani 1 1 d . . . . .
H03J H -0.0195 0.3076 0.5649 0.039 Uiso 1 1 calc R . . . .
C03K C 0.12722(9) -0.05200(12) 0.61622(4) 0.0343(4) Uani 1 1 d . . . . .
C03L C 0.35930(8) -0.13689(12) 0.83889(4) 0.0336(4) Uani 1 1 d . . . . .
C03M C 0.09416(8) 0.49249(12) 0.69646(4) 0.0322(4) Uani 1 1 d . . . . .
H03M H 0.1229 0.4571 0.7064 0.039 Uiso 1 1 calc R . . . .
C03N C 0.19368(9) 0.15770(11) 0.54153(4) 0.0341(4) Uani 1 1 d . . . . .
C03O C -0.26423(8) 0.55612(12) 0.71817(4) 0.0330(4) Uani 1 1 d . . . . .
C03P C 0.44929(8) 0.17166(11) 0.51259(4) 0.0337(4) Uani 1 1 d . . . . .
C03Q C 0.38520(8) -0.14063(11) 0.67562(4) 0.0301(4) Uani 1 1 d . . . . .
H03Q H 0.3982 -0.1918 0.6821 0.036 Uiso 1 1 calc R . . . .
C03R C 0.45949(8) 0.25679(12) 0.82785(4) 0.0344(4) Uani 1 1 d . . . . .
H03R H 0.4724 0.2561 0.8472 0.041 Uiso 1 1 calc R . . . .
C03S C 0.33535(9) 0.70017(12) 0.52634(4) 0.0338(4) Uani 1 1 d . . . . .
H03S H 0.3203 0.7439 0.5151 0.041 Uiso 1 1 calc R . . . .
C03T C 0.02372(9) 0.60340(12) 0.69544(4) 0.0356(4) Uani 1 1 d . . . . .
H03T H 0.0055 0.6427 0.7049 0.043 Uiso 1 1 calc R . . . .
C03U C 0.26727(9) 0.35751(11) 0.80162(4) 0.0322(4) Uani 1 1 d . . . . .
H03U H 0.2593 0.3056 0.7945 0.039 Uiso 1 1 calc R . . . .
C03V C 0.36823(9) 0.61489(12) 0.69473(4) 0.0345(4) Uani 1 1 d . . . . .
H03V H 0.3482 0.6514 0.7045 0.041 Uiso 1 1 calc R . . . .
C03W C -0.30901(9) 0.61252(12) 0.70586(4) 0.0354(4) Uani 1 1 d . . . . .
H03W H -0.3268 0.6468 0.7172 0.042 Uiso 1 1 calc R . . . .
C03X C -0.17154(9) 0.42018(12) 0.45796(4) 0.0330(4) Uani 1 1 d . . . . .
H03X H -0.1953 0.4581 0.4466 0.040 Uiso 1 1 calc R . . . .
C03Y C 0.31768(9) -0.02688(11) 0.67571(4) 0.0330(4) Uani 1 1 d . . . . .
H03Y H 0.2853 -0.0019 0.6821 0.040 Uiso 1 1 calc R . . . .
C03Z C 0.34741(9) 0.01244(11) 0.65682(4) 0.0340(4) Uani 1 1 d . . . . .
H03Z H 0.3349 0.0641 0.6506 0.041 Uiso 1 1 calc R . . . .
C040 C 0.32537(9) 0.48078(11) 0.80402(4) 0.0344(4) Uani 1 1 d . . . . .
H040 H 0.3561 0.5118 0.7985 0.041 Uiso 1 1 calc R . . . .
C041 C 0.24469(8) -0.24571(11) 0.74131(4) 0.0316(4) Uani 1 1 d . . . . .
C042 C 0.58628(9) 0.17532(11) 0.52113(4) 0.0338(4) Uani 1 1 d . . . . .
H042 H 0.5706 0.1804 0.5021 0.041 Uiso 1 1 calc R . . . .
C043 C 0.27973(8) 0.63382(13) 0.60368(4) 0.0355(4) Uani 1 1 d . . . . .
H04J H 0.2587 0.6790 0.5938 0.053 Uiso 1 1 calc GR . . . .
H04M H 0.2737 0.6342 0.6227 0.053 Uiso 1 1 calc GR . . . .
H04N H 0.2637 0.5844 0.5948 0.053 Uiso 1 1 calc GR . . . .
C044 C 0.19898(9) -0.26595(12) 0.65096(4) 0.0361(4) Uani 1 1 d . . . . .
H044 H 0.1880 -0.2699 0.6316 0.043 Uiso 1 1 calc R . . . .
C045 C 0.04572(9) 0.24458(12) 0.55010(4) 0.0349(4) Uani 1 1 d . . . . .
H045 H 0.0223 0.1982 0.5455 0.042 Uiso 1 1 calc R . . . .
C046 C -0.08204(9) 0.33736(12) 0.46825(4) 0.0355(4) Uani 1 1 d . . . . .
H046 H -0.0453 0.3192 0.4637 0.043 Uiso 1 1 calc R . . . .
C047 C 0.19331(10) 0.44686(12) 0.87180(4) 0.0362(4) Uani 1 1 d . . . . .
C048 C -0.08420(9) -0.25317(11) 0.74897(4) 0.0340(4) Uani 1 1 d . . . . .
C049 C -0.10076(9) 0.30810(11) 0.49199(4) 0.0321(4) Uani 1 1 d . . . . .
H049 H -0.0767 0.2705 0.5033 0.039 Uiso 1 1 calc R . . . .
C04A C 0.24543(9) 0.46557(12) 0.83139(4) 0.0349(4) Uani 1 1 d . . . . .
C04B C 0.64498(9) 0.14555(11) 0.53014(5) 0.0369(4) Uani 1 1 d . . . . .
H04O H 0.6685 0.1298 0.5171 0.044 Uiso 1 1 calc R . . . .
C04C C 0.36101(9) 0.63458(12) 0.51513(4) 0.0337(4) Uani 1 1 d . . . . .
H04P H 0.3632 0.6338 0.4962 0.040 Uiso 1 1 calc R . . . .
C04D C -0.46031(9) 0.62851(12) 0.53875(4) 0.0365(4) Uani 1 1 d . . . . .
H04D H -0.4950 0.6542 0.5288 0.044 Uiso 1 1 calc R . . . .
C04E C 0.38221(8) -0.09348(12) 0.81902(4) 0.0317(4) Uani 1 1 d . . . . .
H04Q H 0.4111 -0.0530 0.8246 0.038 Uiso 1 1 calc R . . . .
C04F C -0.11734(9) 0.39323(12) 0.45115(4) 0.0357(4) Uani 1 1 d . . . . .
H04F H -0.1046 0.4124 0.4352 0.043 Uiso 1 1 calc R . . . .
C04G C -0.42607(9) 0.57673(12) 0.52529(4) 0.0365(4) Uani 1 1 d . . . . .
H04G H -0.4377 0.5676 0.5062 0.044 Uiso 1 1 calc R . . . .
C04H C -0.12793(9) -0.26031(12) 0.65817(4) 0.0371(4) Uani 1 1 d . . . . .
H04 H -0.1377 -0.2623 0.6387 0.045 Uiso 1 1 calc R . . . .
C04I C 0.29365(9) -0.21136(12) 0.80256(4) 0.0344(4) Uani 1 1 d . . . . .
H04S H 0.2632 -0.2502 0.7975 0.041 Uiso 1 1 calc R . . . .
C04J C -0.03127(9) -0.23100(13) 0.81095(4) 0.0380(4) Uani 1 1 d . . . . .
H0AA H -0.0615 -0.2698 0.8054 0.046 Uiso 1 1 calc R . . . .
C04K C 0.48466(9) 0.20319(13) 0.81122(4) 0.0386(5) Uani 1 1 d . . . . .
H04K H 0.5136 0.1652 0.8193 0.046 Uiso 1 1 calc R . . . .
C04L C 0.46627(9) 0.20685(12) 0.78258(4) 0.0366(4) Uani 1 1 d . . . . .
H04L H 0.4840 0.1714 0.7715 0.044 Uiso 1 1 calc R . . . .
C04M C 0.40739(9) 0.55588(12) 0.70948(4) 0.0338(4) Uani 1 1 d . . . . .
C04O C 0.45073(10) -0.02424(11) 0.60729(4) 0.0354(4) Uani 1 1 d . . . . .
C04P C -0.00674(9) 0.67567(11) 0.60701(4) 0.0349(4) Uani 1 1 d . . . . .
H04A H 0.0033 0.6893 0.6265 0.052 Uiso 1 1 calc GR . . . .
H04B H -0.0385 0.7111 0.5978 0.052 Uiso 1 1 calc GR . . . .
H04C H 0.0292 0.6815 0.5988 0.052 Uiso 1 1 calc GR . . . .
N04Q N -0.23255(10) 0.54444(15) 0.77180(4) 0.0628(6) Uani 1 1 d . . . . .
C04R C -0.19854(9) 0.16823(12) 0.50471(4) 0.0372(4) Uani 1 1 d . . . . .
H04R H -0.2110 0.1894 0.4868 0.045 Uiso 1 1 calc R . . . .
C04S C 0.05538(8) -0.11233(13) 0.82903(4) 0.0354(4) Uani 1 1 d . . . . .
H3AA H 0.0831 -0.0711 0.8352 0.043 Uiso 1 1 calc R . . . .
C04T C 0.29141(10) 0.51164(12) 0.82293(4) 0.0374(4) Uani 1 1 d . . . . .
H04T H 0.2994 0.5636 0.8300 0.045 Uiso 1 1 calc R . . . .
C04U C 0.31433(9) -0.19655(13) 0.83022(4) 0.0374(4) Uani 1 1 d . . . . .
H04U H 0.2986 -0.2261 0.8436 0.045 Uiso 1 1 calc R . . . .
C04V C -0.35864(9) 0.71067(11) 0.61804(4) 0.0342(4) Uani 1 1 d . . . . .
H04E H -0.3472 0.7234 0.6376 0.051 Uiso 1 1 calc GR . . . .
H04H H -0.3937 0.7425 0.6098 0.051 Uiso 1 1 calc GR . . . .
H04I H -0.3249 0.7225 0.6088 0.051 Uiso 1 1 calc GR . . . .
C04W C 0.18402(9) -0.21512(13) 0.74954(4) 0.0394(5) Uani 1 1 d . . . . .
H04V H 0.1713 -0.1659 0.7397 0.059 Uiso 1 1 calc GR . . . .
H04W H 0.1907 -0.2052 0.7693 0.059 Uiso 1 1 calc GR . . . .
H04Y H 0.1526 -0.2554 0.7447 0.059 Uiso 1 1 calc GR . . . .
C04Y C 0.38189(9) -0.12484(12) 0.86830(4) 0.0356(4) Uani 1 1 d . . . . .
C04Z C 0.13639(10) 0.45835(12) 0.87904(4) 0.0385(4) Uani 1 1 d . . . . .
H04Z H 0.1096 0.4971 0.8698 0.046 Uiso 1 1 calc R . . . .
C050 C 0.23332(9) 0.38816(12) 0.82038(4) 0.0357(4) Uani 1 1 d . . . . .
H050 H 0.2023 0.3571 0.8257 0.043 Uiso 1 1 calc R . . . .
C051 C 0.03650(9) -0.16270(13) 0.84821(4) 0.0379(5) Uani 1 1 d . . . . .
C052 C 0.09444(9) 0.13993(12) 0.50990(4) 0.0385(5) Uani 1 1 d . . . . .
C053 C 0.37702(10) 0.72215(11) 0.61470(4) 0.0374(5) Uani 1 1 d . . . . .
H05H H 0.4165 0.7295 0.6095 0.056 Uiso 1 1 calc GR . . . .
H05I H 0.3817 0.7226 0.6347 0.056 Uiso 1 1 calc GR . . . .
H05K H 0.3501 0.7653 0.6070 0.056 Uiso 1 1 calc GR . . . .
C054 C 0.40745(9) 0.20306(12) 0.49062(4) 0.0391(5) Uani 1 1 d . . . . .
H054 H 0.4038 0.2588 0.4883 0.047 Uiso 1 1 calc R . . . .
C055 C 0.46769(9) 0.28921(13) 0.72832(4) 0.0378(4) Uani 1 1 d . . . . .
H05A H 0.4606 0.2964 0.7084 0.057 Uiso 1 1 calc GR . . . .
H05B H 0.4977 0.2474 0.7336 0.057 Uiso 1 1 calc GR . . . .
H05C H 0.4825 0.3389 0.7373 0.057 Uiso 1 1 calc GR . . . .
C056 C 0.18795(9) -0.30815(12) 0.69649(4) 0.0399(5) Uani 1 1 d . . . . .
H056 H 0.1692 -0.3417 0.7077 0.048 Uiso 1 1 calc R . . . .
C057 C 0.66895(9) 0.13898(12) 0.55816(5) 0.0421(5) Uani 1 1 d . . . . .
H057 H 0.7082 0.1180 0.5640 0.051 Uiso 1 1 calc R . . . .
C058 C -0.00795(10) -0.22256(13) 0.83873(4) 0.0417(5) Uani 1 1 d . . . . .
H058 H -0.0214 -0.2566 0.8516 0.050 Uiso 1 1 calc R . . . .
C059 C -0.14231(10) -0.30702(12) 0.70275(5) 0.0416(5) Uani 1 1 d . . . . .
H059 H -0.1624 -0.3414 0.7133 0.050 Uiso 1 1 calc R . . . .
C05B C 0.22695(10) 0.12936(13) 0.52203(5) 0.0422(5) Uani 1 1 d . . . . .
H05G H 0.2088 0.1275 0.5032 0.051 Uiso 1 1 calc R . . . .
N05C N 0.43163(10) 0.55389(15) 0.76357(4) 0.0638(6) Uani 1 1 d . . . . .
C05D C 0.06360(9) -0.15594(14) 0.87738(4) 0.0415(5) Uani 1 1 d . . . . .
C05E C 0.17167(9) -0.31587(13) 0.66780(5) 0.0418(5) Uani 1 1 d . . . . .
H05M H 0.1427 -0.3541 0.6599 0.050 Uiso 1 1 calc R . . . .
C05F C 0.38479(10) 0.17899(11) 0.72695(4) 0.0398(5) Uani 1 1 d . . . . .
H05D H 0.3449 0.1686 0.7313 0.060 Uiso 1 1 calc GR . . . .
H05E H 0.4135 0.1394 0.7360 0.060 Uiso 1 1 calc GR . . . .
H05F H 0.3825 0.1760 0.7071 0.060 Uiso 1 1 calc GR . . . .
C05G C 0.45408(9) 0.08803(12) 0.51607(5) 0.0415(5) Uani 1 1 d . . . . .
H05L H 0.4816 0.0664 0.5311 0.050 Uiso 1 1 calc R . . . .
N05H N 0.09524(10) 0.55891(16) 0.76461(4) 0.0677(6) Uani 1 1 d . . . . .
C05I C 0.48876(10) 0.09427(13) 0.66663(4) 0.0414(5) Uani 1 1 d . . . . .
H05N H 0.4884 0.0500 0.6784 0.050 Uiso 1 1 calc R . . . .
C05J C -0.15663(10) 0.18699(13) 0.55354(4) 0.0427(5) Uani 1 1 d . . . . .
H05J H -0.1409 0.2206 0.5685 0.051 Uiso 1 1 calc R . . . .
C05K C 0.41992(10) 0.55427(14) 0.73959(4) 0.0434(5) Uani 1 1 d . . . . .
C05L C -0.24685(9) 0.54931(14) 0.74797(4) 0.0417(5) Uani 1 1 d . . . . .
C05M C -0.15738(10) -0.31111(13) 0.67403(5) 0.0438(5) Uani 1 1 d . . . . .
H05U H -0.1870 -0.3475 0.6654 0.053 Uiso 1 1 calc R . . . .
C05N C -0.14435(9) -0.22649(14) 0.75853(4) 0.0414(5) Uani 1 1 d . . . . .
H05V H -0.1572 -0.1749 0.7504 0.062 Uiso 1 1 calc GR . . . .
H05Z H -0.1371 -0.2223 0.7786 0.062 Uiso 1 1 calc GR . . . .
H H -0.1760 -0.2658 0.7525 0.062 Uiso 1 1 calc GR . . . .
C05P C 0.11936(11) 0.41205(14) 0.90015(5) 0.0459(5) Uani 1 1 d . . . . .
H05P H 0.0812 0.4201 0.9050 0.055 Uiso 1 1 calc R . . . .
C05Q C 0.37683(10) 0.06803(14) 0.47532(5) 0.0502(6) Uani 1 1 d . . . . .
H05Q H 0.3529 0.0334 0.4627 0.060 Uiso 1 1 calc R . . . .
C05R C 0.09507(10) -0.12014(14) 0.60429(4) 0.0443(5) Uani 1 1 d . . . . .
H05 H 0.0578 -0.1340 0.6093 0.053 Uiso 1 1 calc R . . . .
C05S C 0.26295(10) -0.33175(12) 0.75320(5) 0.0420(5) Uani 1 1 d . . . . .
H05O H 0.2320 -0.3515 0.7629 0.063 Uiso 1 1 calc GR . . . .
H05R H 0.3017 -0.3290 0.7659 0.063 Uiso 1 1 calc GR . . . .
H05S H 0.2664 -0.3678 0.7381 0.063 Uiso 1 1 calc GR . . . .
C05T C 0.57521(10) 0.19264(13) 0.56892(5) 0.0442(5) Uani 1 1 d . . . . .
H05T H 0.5520 0.2086 0.5821 0.053 Uiso 1 1 calc R . . . .
C05U C 0.08279(10) 0.55459(15) 0.74069(4) 0.0448(5) Uani 1 1 d . . . . .
C01E C 0.19928(8) 0.58119(11) 0.85133(4) 0.0296(4) Uani 1 1 d . . . . .
C2A C 0.1719(8) 0.6004(12) 0.82402(15) 0.0377(5) Uani 0.085(8) 1 d G . P A 2
H2A H 0.1663 0.5606 0.8103 0.045 Uiso 0.085(8) 1 calc R . P A 2
C3A C 0.1527(10) 0.6792(16) 0.8173(6) 0.0420(9) Uani 0.085(8) 1 d G . P A 2
H3A H 0.1344 0.6921 0.7990 0.050 Uiso 0.085(8) 1 calc R . P A 2
C1A C 0.1610(11) 0.7388(8) 0.8378(8) 0.0404(9) Uani 0.085(8) 1 d G . P A 2
H1A H 0.1482 0.7915 0.8333 0.048 Uiso 0.085(8) 1 calc R . P A 2
C2AA C 0.1884(14) 0.7196(6) 0.8651(7) 0.0392(7) Uani 0.085(8) 1 d G . P A 2
H2AA H 0.1940 0.7594 0.8788 0.047 Uiso 0.085(8) 1 calc R . P A 2
C1AA C 0.2076(10) 0.6408(9) 0.8719(3) 0.0343(5) Uani 0.085(8) 1 d G . P A 2
H1AA H 0.2259 0.6279 0.8901 0.041 Uiso 0.085(8) 1 calc R . P A 2
C2 C 0.17027(11) 0.62238(18) 0.82761(5) 0.0377(5) Uani 0.915(8) 1 d . . P A 1
H2 H 0.1585 0.5950 0.8108 0.045 Uiso 0.915(8) 1 calc R . P A 1
C3 C 0.15907(11) 0.7043(2) 0.82922(7) 0.0420(9) Uani 0.915(8) 1 d . . P A 1
H3 H 0.1395 0.7320 0.8134 0.050 Uiso 0.915(8) 1 calc R . P A 1
C1 C 0.17682(12) 0.74516(14) 0.85418(8) 0.0404(9) Uani 0.915(8) 1 d . . P A 1
H1 H 0.1696 0.8005 0.8550 0.048 Uiso 0.915(8) 1 calc R . P A 1
C05W C 0.20506(13) 0.70443(15) 0.87776(7) 0.0392(7) Uani 0.915(8) 1 d . . P A 1
H05W H 0.2165 0.7320 0.8946 0.047 Uiso 0.915(8) 1 calc R . P A 1
C04X C 0.21642(12) 0.62223(17) 0.87639(5) 0.0343(5) Uani 0.915(8) 1 d . . P A 1
H04X H 0.2356 0.5946 0.8923 0.041 Uiso 0.915(8) 1 calc R . P A 1
C05X C 0.41273(11) -0.07607(13) 0.58937(4) 0.0475(5) Uani 1 1 d . . . . .
H05X H 0.3721 -0.0832 0.5913 0.057 Uiso 1 1 calc R . . . .
C05Y C 0.45804(10) 0.15691(12) 0.62158(5) 0.0452(5) Uani 1 1 d . . . . .
H05Y H 0.4368 0.1551 0.6032 0.054 Uiso 1 1 calc R . . . .
C05Z C 0.18208(10) -0.03208(14) 0.60800(5) 0.0459(5) Uani 1 1 d . . . . .
H4AA H 0.2043 0.0128 0.6158 0.055 Uiso 1 1 calc R . . . .
C060 C 0.63457(11) 0.16365(14) 0.57762(5) 0.0492(5) Uani 1 1 d . . . . .
H060 H 0.6513 0.1608 0.5966 0.059 Uiso 1 1 calc R . . . .
C061 C -0.20205(11) 0.08547(13) 0.50912(5) 0.0496(6) Uani 1 1 d . . . . .
H061 H -0.2168 0.0514 0.4942 0.060 Uiso 1 1 calc R . . . .
C062 C 0.37091(10) 0.15192(15) 0.47201(5) 0.0478(5) Uani 1 1 d . . . . .
H062 H 0.3424 0.1733 0.4573 0.057 Uiso 1 1 calc R . . . .
C063 C 0.09289(10) 0.05606(14) 0.50880(5) 0.0488(5) Uani 1 1 d . . . . .
H063 H 0.1144 0.0257 0.5235 0.059 Uiso 1 1 calc R . . . .
C064 C 0.41805(10) 0.03739(13) 0.49731(5) 0.0503(6) Uani 1 1 d . . . . .
H064 H 0.4218 -0.0184 0.4996 0.060 Uiso 1 1 calc R . . . .
C065 C 0.23290(11) 0.38788(14) 0.88557(5) 0.0477(5) Uani 1 1 d . . . . .
H065 H 0.2712 0.3795 0.8807 0.057 Uiso 1 1 calc R . . . .
C066 C -0.06508(11) -0.34117(12) 0.75873(5) 0.0456(5) Uani 1 1 d . . . . .
H06E H -0.0806 -0.3786 0.7440 0.068 Uiso 1 1 calc GR . . . .
H06F H -0.0818 -0.3541 0.7750 0.068 Uiso 1 1 calc GR . . . .
H06G H -0.0210 -0.3449 0.7631 0.068 Uiso 1 1 calc GR . . . .
C067 C 0.51082(11) -0.01426(15) 0.60374(5) 0.0507(6) Uani 1 1 d . . . . .
H067 H 0.5370 0.0200 0.6156 0.061 Uiso 1 1 calc R . . . .
C068 C 0.22303(10) 0.16256(15) 0.56930(5) 0.0484(5) Uani 1 1 d . . . . .
H068 H 0.2019 0.1829 0.5826 0.058 Uiso 1 1 calc R . . . .
C06A C 0.28715(10) 0.10378(14) 0.53045(6) 0.0533(6) Uani 1 1 d . . . . .
H06A H 0.3087 0.0840 0.5172 0.064 Uiso 1 1 calc R . . . .
C06B C 0.52038(11) 0.16385(15) 0.67654(6) 0.0551(6) Uani 1 1 d . . . . .
H06B H 0.5413 0.1662 0.6950 0.066 Uiso 1 1 calc R . . . .
C06C C 0.31536(10) 0.10711(14) 0.55791(6) 0.0525(6) Uani 1 1 d . . . . .
H06C H 0.3556 0.0891 0.5634 0.063 Uiso 1 1 calc R . . . .
C06D C 0.06156(11) 0.18387(15) 0.48802(5) 0.0524(6) Uani 1 1 d . . . . .
H06D H 0.0623 0.2401 0.4887 0.063 Uiso 1 1 calc R . . . .
C06E C 0.11850(12) -0.16684(15) 0.58517(5) 0.0550(6) Uani 1 1 d . . . . .
H06M H 0.0972 -0.2127 0.5777 0.066 Uiso 1 1 calc R . . . .
C06G C 0.14060(8) 0.20977(7) 0.62368(3) 0.0602(7) Uani 1 1 d . U . . .
H06R H 0.1338 0.2476 0.6093 0.072 Uiso 1 1 calc R . . . .
C06M C 0.17621(7) 0.23013(6) 0.64941(3) 0.0602(7) Uani 1 1 d G U . . .
H06S H 0.1932 0.2816 0.6522 0.072 Uiso 1 1 calc R . . . .
C06F C 0.18643(6) 0.17353(8) 0.67092(3) 0.0502(6) Uani 1 1 d G U . . .
H06X H 0.2103 0.1872 0.6881 0.060 Uiso 1 1 calc R . . . .
C04N C 0.16104(6) 0.09658(7) 0.66670(2) 0.0371(4) Uani 1 1 d G U . . .
H5AA H 0.1679 0.0587 0.6811 0.044 Uiso 1 1 calc R . . . .
C01U C 0.12544(6) 0.07622(6) 0.64098(2) 0.0307(4) Uani 1 1 d G U . . .
C05O C 0.11522(7) 0.13281(8) 0.61947(2) 0.0438(5) Uani 1 1 d G U . . .
H6AA H 0.0914 0.1192 0.6023 0.053 Uiso 1 1 calc R . . . .
C06H C 0.28334(11) 0.13746(16) 0.57736(5) 0.0550(6) Uani 1 1 d . . . . .
H06H H 0.3024 0.1411 0.5960 0.066 Uiso 1 1 calc R . . . .
C06I C 0.49050(13) 0.22586(13) 0.63188(7) 0.0626(8) Uani 1 1 d . . . . .
H06I H 0.4917 0.2701 0.6202 0.075 Uiso 1 1 calc R . . . .
C06J C -0.16047(13) 0.10417(14) 0.55761(5) 0.0560(7) Uani 1 1 d . . . . .
H06J H -0.1472 0.0826 0.5754 0.067 Uiso 1 1 calc R . . . .
C06K C 0.21492(12) 0.34188(15) 0.90644(5) 0.0546(6) Uani 1 1 d . . . . .
H06K H 0.2411 0.3023 0.9155 0.066 Uiso 1 1 calc R . . . .
C06L C 0.15851(12) 0.35425(15) 0.91389(5) 0.0528(6) Uani 1 1 d . . . . .
H06L H 0.1470 0.3237 0.9281 0.063 Uiso 1 1 calc R . . . .
C06N C 0.05892(11) 0.01788(16) 0.48546(6) 0.0624(7) Uani 1 1 d . . . . .
H06N H 0.0583 -0.0383 0.4845 0.075 Uiso 1 1 calc R . . . .
C06O C 0.43517(13) -0.11705(15) 0.56864(5) 0.0593(7) Uani 1 1 d . . . . .
H06O H 0.4094 -0.1520 0.5569 0.071 Uiso 1 1 calc R . . . .
C06P C -0.18374(13) 0.05340(14) 0.53559(6) 0.0598(7) Uani 1 1 d . . . . .
H06P H -0.1870 -0.0019 0.5386 0.072 Uiso 1 1 calc R . . . .
C06Q C 0.52097(12) 0.22913(15) 0.65933(7) 0.0651(8) Uani 1 1 d . . . . .
H06Q H 0.5420 0.2759 0.6661 0.078 Uiso 1 1 calc R . . . .
C06R C 0.17283(14) -0.14651(16) 0.57698(5) 0.0620(7) Uani 1 1 d . . . . .
H06Y H 0.1883 -0.1781 0.5640 0.074 Uiso 1 1 calc R . . . .
C06S C 0.20387(13) -0.07860(16) 0.58831(6) 0.0614(7) Uani 1 1 d . . . . .
H06Z H 0.2402 -0.0637 0.5826 0.074 Uiso 1 1 calc R . . . .
C06T C 0.02755(13) 0.14479(18) 0.46512(5) 0.0631(7) Uani 1 1 d . . . . .
H06T H 0.0053 0.1749 0.4505 0.076 Uiso 1 1 calc R . . . .
C06U C 0.49472(14) -0.10708(16) 0.56511(6) 0.0637(7) Uani 1 1 d . . . . .
H06U H 0.5095 -0.1350 0.5511 0.076 Uiso 1 1 calc R . . . .
C06V C 0.53212(13) -0.05508(17) 0.58257(6) 0.0643(7) Uani 1 1 d . . . . .
H06V H 0.5724 -0.0471 0.5801 0.077 Uiso 1 1 calc R . . . .
C06W C 0.02640(12) 0.06196(18) 0.46381(6) 0.0641(7) Uani 1 1 d . . . . .
H06W H 0.0037 0.0359 0.4483 0.077 Uiso 1 1 calc R . . . .
C06X C 0.27930(12) 0.32517(17) 0.49667(6) 0.0668(7) Uani 1 1 d . . . . .
H06 H 0.2833 0.2829 0.5107 0.080 Uiso 1 1 calc R . . . .
HA H 0.3200 0.3360 0.4928 0.080 Uiso 1 1 calc R . . . .
Cl1 Cl 0.23213(4) 0.29035(5) 0.46610(2) 0.0837(3) Uani 1 1 d . . . . .


_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
Cl01 C06X 1.737(3) . ?
N003 C00R 1.410(2) . ?
N003 C00V 1.392(2) . ?
N003 C01D 1.446(2) . ?
N004 C00I 1.390(2) . ?
N004 C014 1.444(2) . ?
N004 C01F 1.404(2) . ?
N005 C00K 1.405(2) . ?
N005 C00L 1.390(2) . ?
N005 C017 1.447(2) . ?
N006 C01N 1.393(2) . ?
N006 C01S 1.443(2) . ?
N006 C020 1.408(2) . ?
N007 C01G 1.442(2) . ?
N007 C01R 1.401(2) . ?
N007 C01T 1.395(2) . ?
N008 C012 1.405(2) . ?
N008 C01M 1.390(2) . ?
N008 C023 1.442(2) . ?
N009 C036 1.426(2) . ?
N009 C03G 1.428(2) . ?
N009 C04O 1.429(2) . ?
N00A C00S 1.415(2) . ?
N00A C011 1.424(2) . ?
N00A C01V 1.423(2) . ?
N00B C026 1.424(2) . ?
N00B C03K 1.418(2) . ?
N00B C01U 1.4148(18) . ?
N00C C02E 1.417(2) . ?
N00C C034 1.423(2) . ?
N00C C03P 1.418(2) . ?
N00D C02S 1.420(2) . ?
N00D C03N 1.418(2) . ?
N00D C052 1.429(3) . ?
N00E C047 1.422(2) . ?
N00E C04A 1.414(2) . ?
N00E C01E 1.424(2) . ?
C00F C00O 1.438(2) . ?
C00F C00Q 1.430(2) . ?
C00F C01Y 1.434(2) . ?
N00G C04Y 1.145(3) . ?
N00H C02T 1.147(2) . ?
C00I C00M 1.401(2) . ?
C00I C016 1.425(2) . ?
C00J C00K 1.395(2) . ?
C00J C027 1.399(2) . ?
C00J C02B 1.531(2) . ?
C00K C02P 1.398(2) . ?
C00L C00O 1.397(2) . ?
C00L C00U 1.425(2) . ?
C00M C00T 1.434(2) . ?
C00M C010 1.541(2) . ?
C00N C00T 1.435(2) . ?
C00N C01P 1.409(2) . ?
C00N C037 1.403(2) . ?
C00O C02B 1.534(2) . ?
C00P C00V 1.403(2) . ?
C00P C01A 1.539(2) . ?
C00P C01J 1.434(2) . ?
C00Q C018 1.412(3) . ?
C00Q C029 1.406(2) . ?
C00R C00Y 1.400(2) . ?
C00R C019 1.398(2) . ?
C00S C00Z 1.395(2) . ?
C00S C013 1.396(2) . ?
C00T C01Z 1.432(2) . ?
C00U C018 1.348(3) . ?
C00V C02D 1.425(2) . ?
C00W C010 1.533(2) . ?
C00W C01F 1.400(2) . ?
C00W C02Y 1.400(3) . ?
C00X C01C 1.436(2) . ?
C00X C01T 1.399(2) . ?
C00X C02Q 1.543(2) . ?
C00Y C01A 1.528(2) . ?
C00Y C02H 1.396(2) . ?
C00Z C025 1.381(2) . ?
C010 C03E 1.550(2) . ?
C010 C04V 1.556(2) . ?
C011 C02C 1.389(3) . ?
C011 C049 1.392(3) . ?
C012 C030 1.395(3) . ?
C012 C03I 1.402(3) . ?
C013 C01H 1.387(2) . ?
C014 C01H 1.386(2) . ?
C014 C025 1.386(2) . ?
C015 C01J 1.435(2) . ?
C015 C02W 1.405(3) . ?
C015 C03M 1.408(2) . ?
C016 C01P 1.350(2) . ?
C017 C01L 1.378(3) . ?
C017 C028 1.386(3) . ?
C019 C022 1.376(3) . ?
C01A C038 1.554(2) . ?
C01A C04P 1.558(2) . ?
C01B C01X 1.431(3) . ?
C01B C02K 1.436(3) . ?
C01B C04I 1.433(3) . ?
C01C C01K 1.433(2) . ?
C01C C03F 1.433(2) . ?
C01D C021 1.385(2) . ?
C01D C03J 1.389(3) . ?
C01F C03D 1.400(2) . ?
C01G C03U 1.384(3) . ?
C01G C040 1.387(3) . ?
N01I C05D 1.147(3) . ?
C01J C02M 1.434(2) . ?
C01K C01W 1.413(2) . ?
C01K C033 1.408(2) . ?
C01L C02J 1.388(2) . ?
C01M C032 1.398(2) . ?
C01M C03H 1.430(3) . ?
C01N C02K 1.395(2) . ?
C01N C03A 1.425(3) . ?
C01O C01X 1.413(3) . ?
C01O C03A 1.352(3) . ?
C01Q C02T 1.439(3) . ?
C01Q C033 1.374(3) . ?
C01Q C03C 1.413(3) . ?
C01R C02G 1.400(2) . ?
C01R C03B 1.399(3) . ?
C01S C03Q 1.385(3) . ?
C01S C03Y 1.387(3) . ?
C01T C02O 1.425(2) . ?
C01V C04R 1.392(3) . ?
C01V C05J 1.389(3) . ?
C01W C02O 1.350(3) . ?
C01X C04E 1.408(3) . ?
C01Y C03V 1.363(3) . ?
C01Z C03W 1.359(3) . ?
C020 C024 1.397(3) . ?
C020 C039 1.401(3) . ?
C021 C02L 1.388(3) . ?
C022 C02U 1.382(3) . ?
C023 C02I 1.387(3) . ?
C023 C02X 1.384(3) . ?
C024 C041 1.533(3) . ?
C024 C056 1.397(3) . ?
C026 C02F 1.392(3) . ?
C026 C02Z 1.392(3) . ?
C027 C03S 1.383(3) . ?
C028 C035 1.389(3) . ?
C029 C04M 1.374(3) . ?
C02A C03G 1.390(3) . ?
C02A C03Q 1.384(2) . ?
C02B C043 1.548(3) . ?
C02B C053 1.553(2) . ?
C02C C03X 1.387(3) . ?
C02D C02W 1.346(3) . ?
C02E C02J 1.391(3) . ?
C02E C035 1.387(3) . ?
C02F C02X 1.384(3) . ?
C02G C02Q 1.531(2) . ?
C02G C04L 1.396(3) . ?
C02H C02U 1.383(3) . ?
C02I C02Z 1.390(3) . ?
C02K C041 1.543(2) . ?
C02L C02S 1.387(3) . ?
C02M C03T 1.360(3) . ?
C02N C02V 1.417(3) . ?
C02N C03H 1.346(3) . ?
C02P C04C 1.377(3) . ?
C02Q C055 1.555(2) . ?
C02Q C05F 1.553(3) . ?
C02R C02V 1.434(3) . ?
C02R C032 1.433(3) . ?
C02R C04J 1.432(3) . ?
C02S C045 1.397(3) . ?
C02V C04S 1.406(3) . ?
C02Y C04D 1.374(3) . ?
C030 C048 1.533(3) . ?
C030 C059 1.401(3) . ?
C031 C03M 1.373(3) . ?
C031 C03T 1.413(3) . ?
C031 C05U 1.437(3) . ?
C032 C048 1.544(3) . ?
C034 C042 1.390(3) . ?
C034 C05T 1.385(3) . ?
C036 C05I 1.383(3) . ?
C036 C05Y 1.391(3) . ?
C037 C03O 1.379(3) . ?
C039 C044 1.384(3) . ?
C03B C03R 1.382(3) . ?
C03C C03F 1.364(3) . ?
C03D C04G 1.384(3) . ?
C03G C03Z 1.391(3) . ?
C03I C04H 1.380(3) . ?
C03J C045 1.386(3) . ?
C03K C05R 1.399(3) . ?
C03K C05Z 1.387(3) . ?
C03L C04E 1.374(3) . ?
C03L C04U 1.409(3) . ?
C03L C04Y 1.439(3) . ?
C03N C05B 1.386(3) . ?
C03N C068 1.388(3) . ?
C03O C03W 1.410(3) . ?
C03O C05L 1.433(3) . ?
C03P C054 1.378(3) . ?
C03P C05G 1.394(3) . ?
C03R C04K 1.384(3) . ?
C03S C04C 1.382(3) . ?
C03U C050 1.382(3) . ?
C03V C04M 1.409(3) . ?
C03X C04F 1.377(3) . ?
C03Y C03Z 1.387(3) . ?
C040 C04T 1.388(3) . ?
C041 C04W 1.555(3) . ?
C041 C05S 1.560(3) . ?
C042 C04B 1.382(3) . ?
C044 C05E 1.378(3) . ?
C046 C049 1.385(3) . ?
C046 C04F 1.383(3) . ?
C047 C04Z 1.383(3) . ?
C047 C065 1.396(3) . ?
C048 C05N 1.553(3) . ?
C048 C066 1.563(3) . ?
C04A C04T 1.393(3) . ?
C04A C050 1.393(3) . ?
C04B C057 1.371(3) . ?
C04D C04G 1.386(3) . ?
C04H C05M 1.382(3) . ?
C04I C04U 1.360(3) . ?
C04J C058 1.361(3) . ?
C04K C04L 1.378(3) . ?
C04M C05K 1.439(3) . ?
C04O C05X 1.389(3) . ?
C04O C067 1.382(3) . ?
N04Q C05L 1.146(3) . ?
C04R C061 1.389(3) . ?
C04S C051 1.372(3) . ?
C04Z C05P 1.387(3) . ?
C051 C058 1.411(3) . ?
C051 C05D 1.438(3) . ?
C052 C063 1.387(3) . ?
C052 C06D 1.378(3) . ?
C054 C062 1.384(3) . ?
C056 C05E 1.380(3) . ?
C057 C060 1.382(3) . ?
C059 C05M 1.376(3) . ?
C05B C06A 1.385(3) . ?
N05C C05K 1.147(3) . ?
C05G C064 1.378(3) . ?
N05H C05U 1.146(3) . ?
C05I C06B 1.385(3) . ?
C05J C06J 1.388(3) . ?
C05P C06L 1.376(3) . ?
C05Q C062 1.399(3) . ?
C05Q C064 1.367(4) . ?
C05R C06E 1.382(3) . ?
C05T C060 1.388(3) . ?
C01E C2A 1.3900 . ?
C01E C1AA 1.3900 . ?
C01E C2 1.389(3) . ?
C01E C04X 1.385(3) . ?
C2A C3A 1.3900 . ?
C3A C1A 1.3900 . ?
C1A C2AA 1.3900 . ?
C2AA C1AA 1.3900 . ?
C2 C3 1.381(4) . ?
C3 C1 1.380(3) . ?
C1 C05W 1.375(3) . ?
C05W C04X 1.386(3) . ?
C05X C06O 1.381(3) . ?
C05Y C06I 1.390(3) . ?
C05Z C06S 1.383(3) . ?
C061 C06P 1.381(4) . ?
C063 C06N 1.391(3) . ?
C065 C06K 1.385(3) . ?
C067 C06V 1.385(3) . ?
C068 C06H 1.383(3) . ?
C06A C06C 1.366(4) . ?
C06B C06Q 1.367(4) . ?
C06C C06H 1.378(3) . ?
C06D C06T 1.383(3) . ?
C06E C06R 1.377(4) . ?
C06G C06M 1.3900 . ?
C06G C05O 1.3900 . ?
C06M C06F 1.3900 . ?
C06F C04N 1.3900 . ?
C04N C01U 1.3900 . ?
C01U C05O 1.3900 . ?
C06I C06Q 1.380(4) . ?
C06J C06P 1.382(4) . ?
C06K C06L 1.378(3) . ?
C06N C06W 1.369(4) . ?
C06O C06U 1.370(4) . ?
C06R C06S 1.376(4) . ?
C06T C06W 1.370(4) . ?
C06U C06V 1.372(4) . ?
C06X Cl1 1.747(3) . ?

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
C00R N003 C01D 118.34(14) . . ?
C00V N003 C00R 121.22(14) . . ?
C00V N003 C01D 120.44(14) . . ?
C00I N004 C014 119.77(14) . . ?
C00I N004 C01F 121.77(14) . . ?
C01F N004 C014 118.17(14) . . ?
C00K N005 C017 119.16(14) . . ?
C00L N005 C00K 121.31(14) . . ?
C00L N005 C017 119.52(14) . . ?
C01N N006 C01S 120.65(14) . . ?
C01N N006 C020 121.74(15) . . ?
C020 N006 C01S 117.31(14) . . ?
C01R N007 C01G 116.94(14) . . ?
C01T N007 C01G 120.33(14) . . ?
C01T N007 C01R 121.63(14) . . ?
C012 N008 C023 116.47(14) . . ?
C01M N008 C012 121.70(15) . . ?
C01M N008 C023 120.76(14) . . ?
C036 N009 C03G 116.01(14) . . ?
C036 N009 C04O 117.45(15) . . ?
C03G N009 C04O 119.61(15) . . ?
C00S N00A C011 120.17(14) . . ?
C00S N00A C01V 119.38(14) . . ?
C01V N00A C011 118.41(14) . . ?
C03K N00B C026 121.25(15) . . ?
C01U N00B C026 116.91(14) . . ?
C01U N00B C03K 119.05(14) . . ?
C02E N00C C034 119.72(15) . . ?
C02E N00C C03P 121.90(15) . . ?
C03P N00C C034 118.13(15) . . ?
C02S N00D C052 118.91(16) . . ?
C03N N00D C02S 121.55(16) . . ?
C03N N00D C052 119.03(15) . . ?
C04A N00E C047 121.65(16) . . ?
C01E N00E C047 118.54(15) . . ?
C01E N00E C04A 119.38(16) . . ?
C00Q C00F C00O 120.15(15) . . ?
C00Q C00F C01Y 115.31(15) . . ?
C01Y C00F C00O 124.53(15) . . ?
N004 C00I C00M 122.37(15) . . ?
N004 C00I C016 116.90(15) . . ?
C00M C00I C016 120.72(16) . . ?
C00K C00J C027 117.51(16) . . ?
C00K C00J C02B 123.12(15) . . ?
C027 C00J C02B 119.34(15) . . ?
C00J C00K N005 119.81(15) . . ?
C00J C00K C02P 119.97(16) . . ?
C02P C00K N005 120.20(15) . . ?
N005 C00L C00O 122.50(15) . . ?
N005 C00L C00U 116.77(15) . . ?
C00O C00L C00U 120.73(15) . . ?
C00I C00M C00T 117.93(15) . . ?
C00I C00M C010 120.72(15) . . ?
C00T C00M C010 121.32(15) . . ?
C01P C00N C00T 118.73(16) . . ?
C037 C00N C00T 121.32(16) . . ?
C037 C00N C01P 119.95(17) . . ?
C00F C00O C02B 121.36(14) . . ?
C00L C00O C00F 117.90(15) . . ?
C00L C00O C02B 120.74(14) . . ?
C00V C00P C01A 120.73(15) . . ?
C00V C00P C01J 118.21(15) . . ?
C01J C00P C01A 121.05(15) . . ?
C018 C00Q C00F 118.94(15) . . ?
C029 C00Q C00F 121.05(17) . . ?
C029 C00Q C018 120.01(16) . . ?
C00Y C00R N003 119.92(15) . . ?
C019 C00R N003 120.06(16) . . ?
C019 C00R C00Y 120.00(16) . . ?
C00Z C00S N00A 120.13(16) . . ?
C00Z C00S C013 118.78(16) . . ?
C013 C00S N00A 121.09(16) . . ?
C00M C00T C00N 120.26(15) . . ?
C01Z C00T C00M 124.59(16) . . ?
C01Z C00T C00N 115.15(16) . . ?
C018 C00U C00L 121.14(16) . . ?
N003 C00V C00P 122.67(15) . . ?
N003 C00V C02D 117.41(15) . . ?
C00P C00V C02D 119.91(16) . . ?
C01F C00W C010 123.06(15) . . ?
C01F C00W C02Y 117.51(16) . . ?
C02Y C00W C010 119.42(16) . . ?
C01C C00X C02Q 121.39(15) . . ?
C01T C00X C01C 117.82(15) . . ?
C01T C00X C02Q 120.78(15) . . ?
C00R C00Y C01A 123.31(15) . . ?
C02H C00Y C00R 117.42(16) . . ?
C02H C00Y C01A 119.20(15) . . ?
C025 C00Z C00S 120.32(16) . . ?
C00M C010 C03E 109.68(14) . . ?
C00M C010 C04V 110.27(14) . . ?
C00W C010 C00M 111.83(14) . . ?
C00W C010 C03E 105.53(14) . . ?
C00W C010 C04V 106.34(14) . . ?
C03E C010 C04V 113.09(15) . . ?
C02C C011 N00A 120.92(16) . . ?
C02C C011 C049 119.28(16) . . ?
C049 C011 N00A 119.80(16) . . ?
C030 C012 N008 119.89(17) . . ?
C030 C012 C03I 120.34(17) . . ?
C03I C012 N008 119.76(16) . . ?
C01H C013 C00S 120.73(16) . . ?
C01H C014 N004 120.49(15) . . ?
C025 C014 N004 119.70(15) . . ?
C025 C014 C01H 119.81(16) . . ?
C02W C015 C01J 118.68(16) . . ?
C02W C015 C03M 120.07(17) . . ?
C03M C015 C01J 121.24(17) . . ?
C01P C016 C00I 120.95(16) . . ?
C01L C017 N005 120.65(16) . . ?
C01L C017 C028 119.91(16) . . ?
C028 C017 N005 119.39(16) . . ?
C00U C018 C00Q 120.96(16) . . ?
C022 C019 C00R 120.94(17) . . ?
C00P C01A C038 109.99(14) . . ?
C00P C01A C04P 109.95(14) . . ?
C00Y C01A C00P 111.76(14) . . ?
C00Y C01A C038 105.51(13) . . ?
C00Y C01A C04P 107.08(14) . . ?
C038 C01A C04P 112.47(15) . . ?
C01X C01B C02K 120.49(16) . . ?
C01X C01B C04I 115.50(17) . . ?
C04I C01B C02K 124.00(17) . . ?
C01K C01C C00X 120.14(15) . . ?
C03F C01C C00X 124.54(16) . . ?
C03F C01C C01K 115.31(16) . . ?
C021 C01D N003 120.11(16) . . ?
C021 C01D C03J 119.08(16) . . ?
C03J C01D N003 120.79(16) . . ?
C00W C01F N004 119.90(15) . . ?
C00W C01F C03D 119.91(16) . . ?
C03D C01F N004 120.19(16) . . ?
C03U C01G N007 118.78(16) . . ?
C03U C01G C040 120.01(17) . . ?
C040 C01G N007 121.13(16) . . ?
C014 C01H C013 119.81(16) . . ?
C00P C01J C015 120.29(16) . . ?
C00P C01J C02M 124.59(16) . . ?
C02M C01J C015 115.11(16) . . ?
C01W C01K C01C 119.17(16) . . ?
C033 C01K C01C 121.07(16) . . ?
C033 C01K C01W 119.75(16) . . ?
C017 C01L C02J 120.16(16) . . ?
N008 C01M C032 122.48(16) . . ?
N008 C01M C03H 116.83(16) . . ?
C032 C01M C03H 120.68(17) . . ?
N006 C01N C02K 122.29(16) . . ?
N006 C01N C03A 117.16(15) . . ?
C02K C01N C03A 120.55(16) . . ?
C03A C01O C01X 120.80(17) . . ?
C016 C01P C00N 121.22(17) . . ?
C033 C01Q C02T 120.21(18) . . ?
C033 C01Q C03C 119.10(17) . . ?
C03C C01Q C02T 120.70(17) . . ?
C02G C01R N007 120.13(16) . . ?
C03B C01R N007 119.73(16) . . ?
C03B C01R C02G 120.13(16) . . ?
C03Q C01S N006 119.43(16) . . ?
C03Q C01S C03Y 120.15(17) . . ?
C03Y C01S N006 120.40(16) . . ?
N007 C01T C00X 122.45(15) . . ?
N007 C01T C02O 116.58(15) . . ?
C00X C01T C02O 120.95(16) . . ?
C04R C01V N00A 120.81(17) . . ?
C05J C01V N00A 119.62(18) . . ?
C05J C01V C04R 119.56(18) . . ?
C02O C01W C01K 120.70(16) . . ?
C01O C01X C01B 118.70(16) . . ?
C04E C01X C01B 120.95(17) . . ?
C04E C01X C01O 120.35(17) . . ?
C03V C01Y C00F 122.62(17) . . ?
C03W C01Z C00T 122.64(18) . . ?
C024 C020 N006 119.76(16) . . ?
C024 C020 C039 119.97(17) . . ?
C039 C020 N006 120.26(16) . . ?
C01D C021 C02L 120.78(17) . . ?
C019 C022 C02U 120.05(17) . . ?
C02I C023 N008 120.83(16) . . ?
C02X C023 N008 119.03(16) . . ?
C02X C023 C02I 119.99(17) . . ?
C020 C024 C041 123.49(16) . . ?
C056 C024 C020 117.51(18) . . ?
C056 C024 C041 118.98(16) . . ?
C00Z C025 C014 120.52(16) . . ?
C02F C026 N00B 121.45(16) . . ?
C02Z C026 N00B 119.11(16) . . ?
C02Z C026 C02F 119.44(16) . . ?
C03S C027 C00J 122.40(17) . . ?
C017 C028 C035 120.04(17) . . ?
C04M C029 C00Q 121.09(17) . . ?
C03Q C02A C03G 120.14(17) . . ?
C00J C02B C00O 111.60(14) . . ?
C00J C02B C043 106.31(14) . . ?
C00J C02B C053 106.73(14) . . ?
C00O C02B C043 109.96(14) . . ?
C00O C02B C053 109.96(14) . . ?
C043 C02B C053 112.21(15) . . ?
C03X C02C C011 120.18(17) . . ?
C02W C02D C00V 121.67(17) . . ?
C02J C02E N00C 119.87(16) . . ?
C035 C02E N00C 120.96(16) . . ?
C035 C02E C02J 119.16(16) . . ?
C02X C02F C026 119.93(17) . . ?
C01R C02G C02Q 123.07(15) . . ?
C04L C02G C01R 117.43(17) . . ?
C04L C02G C02Q 119.46(16) . . ?
C02U C02H C00Y 122.55(17) . . ?
C023 C02I C02Z 119.68(17) . . ?
C01L C02J C02E 120.35(17) . . ?
C01B C02K C041 120.66(15) . . ?
C01N C02K C01B 118.03(16) . . ?
C01N C02K C041 121.28(16) . . ?
C02S C02L C021 120.39(17) . . ?
C03T C02M C01J 122.80(18) . . ?
C03H C02N C02V 120.55(18) . . ?
C01W C02O C01T 121.14(16) . . ?
C04C C02P C00K 121.16(17) . . ?
C00X C02Q C055 109.44(14) . . ?
C00X C02Q C05F 110.91(15) . . ?
C02G C02Q C00X 111.80(14) . . ?
C02G C02Q C055 104.89(15) . . ?
C02G C02Q C05F 107.57(15) . . ?
C05F C02Q C055 112.09(16) . . ?
C032 C02R C02V 120.30(16) . . ?
C04J C02R C02V 115.19(17) . . ?
C04J C02R C032 124.51(18) . . ?
C02L C02S N00D 121.21(17) . . ?
C02L C02S C045 118.82(17) . . ?
C045 C02S N00D 119.97(17) . . ?
N00H C02T C01Q 179.4(2) . . ?
C022 C02U C02H 119.03(17) . . ?
C02N C02V C02R 119.06(17) . . ?
C04S C02V C02N 119.90(18) . . ?
C04S C02V C02R 121.03(17) . . ?
C02D C02W C015 121.14(17) . . ?
C02F C02X C023 120.49(17) . . ?
C04D C02Y C00W 122.84(17) . . ?
C02I C02Z C026 120.40(17) . . ?
C012 C030 C048 123.58(16) . . ?
C012 C030 C059 116.99(18) . . ?
C059 C030 C048 119.43(17) . . ?
C03M C031 C03T 118.98(17) . . ?
C03M C031 C05U 120.36(19) . . ?
C03T C031 C05U 120.66(19) . . ?
C01M C032 C02R 117.93(17) . . ?
C01M C032 C048 120.97(17) . . ?
C02R C032 C048 121.08(16) . . ?
C01Q C033 C01K 121.11(17) . . ?
C042 C034 N00C 119.27(17) . . ?
C05T C034 N00C 121.05(18) . . ?
C05T C034 C042 119.66(18) . . ?
C02E C035 C028 120.35(17) . . ?
C05I C036 N009 120.73(17) . . ?
C05I C036 C05Y 120.20(19) . . ?
C05Y C036 N009 119.05(18) . . ?
C03O C037 C00N 120.96(18) . . ?
C044 C039 C020 120.60(18) . . ?
C01O C03A C01N 121.42(17) . . ?
C03R C03B C01R 120.63(18) . . ?
C03F C03C C01Q 120.57(17) . . ?
C04G C03D C01F 120.69(17) . . ?
C03C C03F C01C 122.79(17) . . ?
C02A C03G N009 121.57(17) . . ?
C02A C03G C03Z 119.32(17) . . ?
C03Z C03G N009 119.06(16) . . ?
C02N C03H C01M 121.41(17) . . ?
C04H C03I C012 120.70(18) . . ?
C045 C03J C01D 120.33(17) . . ?
C05R C03K N00B 120.50(18) . . ?
C05Z C03K N00B 121.03(18) . . ?
C05Z C03K C05R 118.46(19) . . ?
C04E C03L C04U 119.19(18) . . ?
C04E C03L C04Y 121.44(18) . . ?
C04U C03L C04Y 119.33(18) . . ?
C031 C03M C015 121.04(18) . . ?
C05B C03N N00D 120.68(18) . . ?
C05B C03N C068 118.24(19) . . ?
C068 C03N N00D 121.07(18) . . ?
C037 C03O C03W 118.79(17) . . ?
C037 C03O C05L 120.11(19) . . ?
C03W C03O C05L 121.09(18) . . ?
C054 C03P N00C 120.83(17) . . ?
C054 C03P C05G 119.49(18) . . ?
C05G C03P N00C 119.64(18) . . ?
C02A C03Q C01S 120.24(17) . . ?
C03B C03R C04K 119.91(18) . . ?
C04C C03S C027 119.24(17) . . ?
C02M C03T C031 120.83(18) . . ?
C050 C03U C01G 120.54(17) . . ?
C01Y C03V C04M 120.65(18) . . ?
C01Z C03W C03O 121.02(17) . . ?
C04F C03X C02C 120.53(18) . . ?
C01S C03Y C03Z 119.53(17) . . ?
C03Y C03Z C03G 120.61(17) . . ?
C01G C040 C04T 119.55(18) . . ?
C024 C041 C02K 111.30(14) . . ?
C024 C041 C04W 105.84(15) . . ?
C024 C041 C05S 107.52(15) . . ?
C02K C041 C04W 108.94(15) . . ?
C02K C041 C05S 110.98(15) . . ?
C04W C041 C05S 112.17(16) . . ?
C04B C042 C034 119.78(19) . . ?
C05E C044 C039 120.18(19) . . ?
C03J C045 C02S 120.59(18) . . ?
C04F C046 C049 120.77(18) . . ?
C04Z C047 N00E 119.20(18) . . ?
C04Z C047 C065 119.60(19) . . ?
C065 C047 N00E 121.19(19) . . ?
C030 C048 C032 111.30(15) . . ?
C030 C048 C05N 106.53(16) . . ?
C030 C048 C066 107.30(16) . . ?
C032 C048 C05N 108.63(15) . . ?
C032 C048 C066 111.17(16) . . ?
C05N C048 C066 111.83(16) . . ?
C046 C049 C011 119.82(18) . . ?
C04T C04A N00E 120.98(18) . . ?
C04T C04A C050 119.15(17) . . ?
C050 C04A N00E 119.87(18) . . ?
C057 C04B C042 120.68(19) . . ?
C02P C04C C03S 119.70(17) . . ?
C02Y C04D C04G 118.95(18) . . ?
C03L C04E C01X 120.98(18) . . ?
C03X C04F C046 119.42(17) . . ?
C03D C04G C04D 120.08(18) . . ?
C03I C04H C05M 119.89(19) . . ?
C04U C04I C01B 122.61(18) . . ?
C058 C04J C02R 122.9(2) . . ?
C04L C04K C03R 119.15(18) . . ?
C04K C04L C02G 122.68(18) . . ?
C029 C04M C03V 119.06(17) . . ?
C029 C04M C05K 119.96(19) . . ?
C03V C04M C05K 120.96(19) . . ?
C05X C04O N009 119.56(18) . . ?
C067 C04O N009 121.75(18) . . ?
C067 C04O C05X 118.67(19) . . ?
C061 C04R C01V 120.0(2) . . ?
C051 C04S C02V 121.2(2) . . ?
C040 C04T C04A 120.67(18) . . ?
C04I C04U C03L 120.72(18) . . ?
N00G C04Y C03L 176.9(2) . . ?
C047 C04Z C05P 119.9(2) . . ?
C03U C050 C04A 120.07(18) . . ?
C04S C051 C058 119.02(19) . . ?
C04S C051 C05D 120.0(2) . . ?
C058 C051 C05D 120.96(19) . . ?
C063 C052 N00D 119.9(2) . . ?
C06D C052 N00D 120.71(19) . . ?
C06D C052 C063 119.4(2) . . ?
C03P C054 C062 120.2(2) . . ?
C05E C056 C024 122.76(19) . . ?
C04B C057 C060 119.80(19) . . ?
C04J C058 C051 120.59(19) . . ?
C05M C059 C030 123.00(19) . . ?
C06A C05B C03N 120.4(2) . . ?
N01I C05D C051 177.0(2) . . ?
C044 C05E C056 118.95(18) . . ?
C064 C05G C03P 120.0(2) . . ?
C036 C05I C06B 119.9(2) . . ?
C06J C05J C01V 119.8(2) . . ?
N05C C05K C04M 177.9(2) . . ?
N04Q C05L C03O 179.3(3) . . ?
C059 C05M C04H 119.09(19) . . ?
C06L C05P C04Z 120.6(2) . . ?
C064 C05Q C062 119.4(2) . . ?
C06E C05R C03K 120.2(2) . . ?
C034 C05T C060 119.8(2) . . ?
N05H C05U C031 179.6(3) . . ?
C2A C01E N00E 104.6(9) . . ?
C2A C01E C1AA 120.0 . . ?
C1AA C01E N00E 135.3(9) . . ?
C2 C01E N00E 121.4(2) . . ?
C2 C01E C04X 119.95(19) . . ?
C04X C01E N00E 118.6(2) . . ?
C3A C2A C01E 120.0 . . ?
C2A C3A C1A 120.0 . . ?
C2AA C1A C3A 120.0 . . ?
C1AA C2AA C1A 120.0 . . ?
C2AA C1AA C01E 120.0 . . ?
C3 C2 C01E 119.6(2) . . ?
C1 C3 C2 120.3(2) . . ?
C3 C1 C05W 120.3(2) . . ?
C04X C05W C1 119.9(2) . . ?
C05W C04X C01E 120.0(2) . . ?
C06O C05X C04O 120.2(2) . . ?
C06I C05Y C036 119.0(2) . . ?
C06S C05Z C03K 120.3(2) . . ?
C057 C060 C05T 120.2(2) . . ?
C06P C061 C04R 120.4(2) . . ?
C054 C062 C05Q 120.0(2) . . ?
C052 C063 C06N 119.4(2) . . ?
C05Q C064 C05G 120.8(2) . . ?
C06K C065 C047 119.7(2) . . ?
C04O C067 C06V 120.2(2) . . ?
C06H C068 C03N 120.7(2) . . ?
C06C C06A C05B 121.1(2) . . ?
C06Q C06B C05I 120.3(2) . . ?
C06A C06C C06H 119.1(2) . . ?
C052 C06D C06T 120.4(2) . . ?
C06R C06E C05R 121.1(2) . . ?
C06M C06G C05O 120.0 . . ?
C06F C06M C06G 120.0 . . ?
C06M C06F C04N 120.0 . . ?
C06F C04N C01U 120.0 . . ?
C04N C01U N00B 120.31(10) . . ?
C04N C01U C05O 120.0 . . ?
C05O C01U N00B 119.52(10) . . ?
C01U C05O C06G 120.0 . . ?
C06C C06H C068 120.5(2) . . ?
C06Q C06I C05Y 120.5(2) . . ?
C06P C06J C05J 120.8(2) . . ?
C06L C06K C065 120.6(2) . . ?
C05P C06L C06K 119.6(2) . . ?
C06W C06N C063 120.9(2) . . ?
C06U C06O C05X 121.1(2) . . ?
C061 C06P C06J 119.4(2) . . ?
C06B C06Q C06I 120.2(2) . . ?
C06E C06R C06S 118.7(2) . . ?
C06R C06S C05Z 121.2(2) . . ?
C06W C06T C06D 120.4(3) . . ?
C06O C06U C06V 118.8(2) . . ?
C06U C06V C067 121.0(2) . . ?
C06N C06W C06T 119.6(2) . . ?
Cl01 C06X Cl1 113.45(14) . . ?

_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 1.095
_oxdiff_exptl_absorpt_empirical_full_min 0.923
####################################################################### 
# 
# 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_napcz
_database_code_depnum_ccdc_archive 'CCDC 2359184'
loop_
_audit_author_name
_audit_author_address
'Xu Qiu'
;Shandong University of Science and Technology
China
;
_audit_update_record             
;
2024-05-30 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_audit_creation_date             2024-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H27 N3'
_chemical_formula_sum            'C38 H27 N3'
_chemical_formula_weight         525.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7466(3)
_cell_length_b                   7.3417(2)
_cell_length_c                   23.7313(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.468(2)
_cell_angle_gamma                90
_cell_volume                     2697.84(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9204
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.2290
_cell_measurement_theta_min      3.7940
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13351
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.074
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_min         2.854
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  43.00   0.50    0.50    --    5.00  40.00-173.00   50
  2  ω    -57.00 -32.00   0.50    0.50    --    5.00 -40.00  33.00   50
  3  ω    -85.00 -59.00   0.50    0.50    --  -98.80  40.00-173.00   52
  4  ω   -160.00 -93.00   0.50    0.50    --  -98.80 -40.00  33.00  134
  5  ω    -87.00  13.00   0.50    0.50    --    0.00 -57.00 150.00  200
  6  ω     47.00  89.00   0.50    0.50    --    0.00  37.00  30.00   84
  7  ω    -55.00  13.00   0.50    0.50    --    0.00 -57.00 -60.00  136
  8  ω   -113.00 -75.00   0.50    0.50    --  -98.80  72.00-180.00   76
  9  ω    -96.00  -9.00   0.50    0.50    --  -98.80  57.00-180.00  174
 10  ω    -85.00 -11.00   0.50    0.50    --  -98.80  57.00 -90.00  148
 11  ω   -105.00 -50.00   0.50    0.50    --  -98.80  72.00 -90.00  110
 12  ω    -88.00 -23.00   0.50    0.50    --  -98.80  57.00 -30.00  130
 13  ω   -187.00 -86.00   0.50    0.50    --  -98.80 -37.00  60.00  202
 14  ω    -95.00 -12.00   0.50    0.50    --  -98.80  37.00   0.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0970341000
_diffrn_orient_matrix_UB_12      0.0427391000
_diffrn_orient_matrix_UB_13      0.0168886000
_diffrn_orient_matrix_UB_21      0.0167645000
_diffrn_orient_matrix_UB_22      -0.0968258000
_diffrn_orient_matrix_UB_23      -0.0544464000
_diffrn_orient_matrix_UB_31      -0.0139535000
_diffrn_orient_matrix_UB_32      0.1813644000
_diffrn_orient_matrix_UB_33      -0.0332361000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4400
_reflns_number_total             4806
_reflns_odcompleteness_completeness 99.64
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (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         0.157
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4806
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+0.7060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0963
_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:
 C00A(H00A), C00C(H00C), C00D(H00D), C00K(H00K), C00L(H00L), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C014(H014), C015(H015)
2.b Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C013(H01D,H01E,H01F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.21779(6) 0.17987(13) 0.35540(4) 0.0249(2) Uani 1 1 d . . . . .
N002 N 0.24572(6) 0.69785(14) 0.18501(4) 0.0269(2) Uani 1 1 d . . . . .
N003 N 0.64102(7) 0.13069(16) 0.66554(5) 0.0375(3) Uani 1 1 d . . . . .
C004 C 0.35277(7) 0.09285(15) 0.49924(5) 0.0231(2) Uani 1 1 d . . . . .
C005 C 0.14987(7) 0.05442(15) 0.35043(5) 0.0229(2) Uani 1 1 d . . . . .
C006 C 0.28251(7) 0.18724(15) 0.40411(5) 0.0228(2) Uani 1 1 d . . . . .
C007 C 0.23243(7) 0.56139(16) 0.22546(5) 0.0243(2) Uani 1 1 d . . . . .
C008 C 0.22014(7) 0.30591(15) 0.30917(5) 0.0235(2) Uani 1 1 d . . . . .
C009 C 0.50353(7) 0.11349(16) 0.58701(5) 0.0258(3) Uani 1 1 d . . . . .
C00A C 0.42197(7) 0.31439(15) 0.44471(5) 0.0258(3) Uani 1 1 d . . . . .
H00A H 0.4682 0.3902 0.4415 0.031 Uiso 1 1 calc R . . . .
C00B C 0.28114(7) 0.07850(15) 0.45209(5) 0.0225(2) Uani 1 1 d . . . . .
C00C C 0.18533(7) 0.47798(16) 0.31235(5) 0.0253(2) Uani 1 1 d . . . . .
H00C H 0.1574 0.5072 0.3425 0.030 Uiso 1 1 calc R . . . .
C00D C 0.49850(7) 0.21461(15) 0.53784(5) 0.0252(2) Uani 1 1 d . . . . .
H00D H 0.5447 0.2883 0.5331 0.030 Uiso 1 1 calc R . . . .
C00E C 0.31459(7) 0.91804(16) 0.14247(5) 0.0245(2) Uani 1 1 d . . . . .
C00F C 0.18295(7) 0.78978(16) 0.14640(5) 0.0255(3) Uani 1 1 d . . . . .
C00G C 0.14270(7) -0.05963(15) 0.39639(5) 0.0241(2) Uani 1 1 d . . . . .
C00H C 0.20739(7) -0.05921(16) 0.45326(5) 0.0242(2) Uani 1 1 d . . . . .
C00I C 0.42460(7) 0.20861(15) 0.49449(5) 0.0233(2) Uani 1 1 d . . . . .
C00J C 0.22343(7) 0.92551(16) 0.11858(5) 0.0250(2) Uani 1 1 d . . . . .
C00K C 0.35297(7) 0.30689(16) 0.40154(5) 0.0261(3) Uani 1 1 d . . . . .
H00K H 0.3515 0.3811 0.3696 0.031 Uiso 1 1 calc R . . . .
C00L C 0.08965(7) 0.04364(16) 0.29930(5) 0.0261(3) Uani 1 1 d . . . . .
H00L H 0.0952 0.1198 0.2689 0.031 Uiso 1 1 calc R . . . .
C00M C 0.32551(7) 0.77833(16) 0.18374(5) 0.0240(2) Uani 1 1 d . . . . .
C00N C 0.36070(8) -0.00540(16) 0.55201(5) 0.0276(3) Uani 1 1 d . . . . .
H00N H 0.3150 -0.0785 0.5580 0.033 Uiso 1 1 calc R . . . .
C00O C 0.40571(7) 0.73860(16) 0.21698(5) 0.0267(3) Uani 1 1 d . . . . .
H00O H 0.4120 0.6471 0.2445 0.032 Uiso 1 1 calc R . . . .
C00P C 0.19212(7) 0.60690(16) 0.27063(5) 0.0256(3) Uani 1 1 d . . . . .
H00P H 0.1697 0.7232 0.2731 0.031 Uiso 1 1 calc R . . . .
C00Q C 0.38634(8) 1.01802(17) 0.13349(5) 0.0296(3) Uani 1 1 d . . . . .
H00Q H 0.3805 1.1101 0.1061 0.036 Uiso 1 1 calc R . . . .
C00R C 0.26463(8) 0.38666(17) 0.22103(5) 0.0303(3) Uani 1 1 d . . . . .
H00R H 0.2899 0.3556 0.1898 0.036 Uiso 1 1 calc R . . . .
C00S C 0.57998(8) 0.12077(17) 0.63078(5) 0.0292(3) Uani 1 1 d . . . . .
C00T C 0.02203(7) -0.07907(17) 0.29356(5) 0.0294(3) Uani 1 1 d . . . . .
H00T H -0.0173 -0.0860 0.2593 0.035 Uiso 1 1 calc R . . . .
C00U C 0.25904(8) 0.25832(17) 0.26335(5) 0.0296(3) Uani 1 1 d . . . . .
H00U H 0.2812 0.1417 0.2609 0.036 Uiso 1 1 calc R . . . .
C00V C 0.43257(8) 0.00362(17) 0.59389(5) 0.0298(3) Uani 1 1 d . . . . .
H00V H 0.4348 -0.0635 0.6274 0.036 Uiso 1 1 calc R . . . .
C00W C 0.17382(8) 1.03489(17) 0.07712(5) 0.0299(3) Uani 1 1 d . . . . .
H00W H 0.1997 1.1246 0.0583 0.036 Uiso 1 1 calc R . . . .
C00X C 0.46608(8) 0.97799(18) 0.16586(5) 0.0319(3) Uani 1 1 d . . . . .
H00X H 0.5143 1.0433 0.1600 0.038 Uiso 1 1 calc R . . . .
C00Y C 0.07274(8) -0.17972(17) 0.38930(5) 0.0295(3) Uani 1 1 d . . . . .
H00Y H 0.0661 -0.2549 0.4197 0.035 Uiso 1 1 calc R . . . .
C00Z C 0.09386(8) 0.76108(18) 0.13357(5) 0.0312(3) Uani 1 1 d . . . . .
H00Z H 0.0675 0.6711 0.1519 0.037 Uiso 1 1 calc R . . . .
C010 C 0.47558(8) 0.84031(18) 0.20748(5) 0.0302(3) Uani 1 1 d . . . . .
H010 H 0.5299 0.8170 0.2291 0.036 Uiso 1 1 calc R . . . .
C011 C 0.01283(8) -0.19156(17) 0.33888(6) 0.0318(3) Uani 1 1 d . . . . .
H011 H -0.0328 -0.2737 0.3355 0.038 Uiso 1 1 calc R . . . .
C012 C 0.24491(8) -0.25543(16) 0.46048(5) 0.0302(3) Uani 1 1 d . . . . .
H01A H 0.2704 -0.2859 0.4279 0.045 Uiso 1 1 calc GR . . . .
H01B H 0.1994 -0.3400 0.4634 0.045 Uiso 1 1 calc GR . . . .
H01C H 0.2881 -0.2616 0.4946 0.045 Uiso 1 1 calc GR . . . .
C013 C 0.15558(8) -0.00938(18) 0.50075(5) 0.0317(3) Uani 1 1 d . . . . .
H01D H 0.1946 0.0059 0.5365 0.048 Uiso 1 1 calc GR . . . .
H01E H 0.1155 -0.1053 0.5043 0.048 Uiso 1 1 calc GR . . . .
H01F H 0.1246 0.1021 0.4908 0.048 Uiso 1 1 calc GR . . . .
C014 C 0.04652(8) 0.87241(19) 0.09235(6) 0.0341(3) Uani 1 1 d . . . . .
H014 H -0.0130 0.8568 0.0830 0.041 Uiso 1 1 calc R . . . .
C015 C 0.08573(8) 1.00769(18) 0.06445(5) 0.0333(3) Uani 1 1 d . . . . .
H015 H 0.0520 1.0803 0.0370 0.040 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
N001 C005 1.4000(14) . ?
N001 C006 1.3963(14) . ?
N001 C008 1.4408(14) . ?
N002 C007 1.4291(14) . ?
N002 C00F 1.3939(15) . ?
N002 C00M 1.3936(15) . ?
N003 C00S 1.1497(16) . ?
C004 C00B 1.4410(16) . ?
C004 C00I 1.4356(16) . ?
C004 C00N 1.4310(16) . ?
C005 C00G 1.3957(16) . ?
C005 C00L 1.4001(16) . ?
C006 C00B 1.3941(16) . ?
C006 C00K 1.4250(16) . ?
C007 C00P 1.3824(17) . ?
C007 C00R 1.3904(17) . ?
C008 C00C 1.3846(16) . ?
C008 C00U 1.3863(17) . ?
C009 C00D 1.3731(16) . ?
C009 C00S 1.4411(16) . ?
C009 C00V 1.4114(17) . ?
C00A C00I 1.4081(16) . ?
C00A C00K 1.3522(16) . ?
C00B C00H 1.5438(15) . ?
C00C C00P 1.3878(16) . ?
C00D C00I 1.4068(16) . ?
C00E C00J 1.4454(16) . ?
C00E C00M 1.4070(16) . ?
C00E C00Q 1.3958(17) . ?
C00F C00J 1.4099(16) . ?
C00F C00Z 1.3964(16) . ?
C00G C00H 1.5361(16) . ?
C00G C00Y 1.3970(16) . ?
C00H C012 1.5547(16) . ?
C00H C013 1.5504(16) . ?
C00J C00W 1.3943(16) . ?
C00L C00T 1.3825(17) . ?
C00M C00O 1.3929(16) . ?
C00N C00V 1.3653(17) . ?
C00O C010 1.3816(17) . ?
C00Q C00X 1.3793(18) . ?
C00R C00U 1.3914(17) . ?
C00T C011 1.3843(18) . ?
C00W C015 1.3795(18) . ?
C00X C010 1.4022(18) . ?
C00Y C011 1.3852(17) . ?
C00Z C014 1.3840(18) . ?
C014 C015 1.3980(19) . ?

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
C005 N001 C008 118.90(9) . . ?
C006 N001 C005 121.78(9) . . ?
C006 N001 C008 119.32(9) . . ?
C00F N002 C007 127.46(9) . . ?
C00M N002 C007 123.66(9) . . ?
C00M N002 C00F 108.36(9) . . ?
C00I C004 C00B 119.94(10) . . ?
C00N C004 C00B 125.05(10) . . ?
C00N C004 C00I 114.98(10) . . ?
N001 C005 C00L 119.80(10) . . ?
C00G C005 N001 119.86(10) . . ?
C00G C005 C00L 120.34(10) . . ?
N001 C006 C00K 116.45(10) . . ?
C00B C006 N001 122.46(10) . . ?
C00B C006 C00K 121.04(10) . . ?
C00P C007 N002 119.70(10) . . ?
C00P C007 C00R 120.45(11) . . ?
C00R C007 N002 119.74(10) . . ?
C00C C008 N001 118.64(10) . . ?
C00C C008 C00U 120.56(11) . . ?
C00U C008 N001 120.76(10) . . ?
C00D C009 C00S 120.27(11) . . ?
C00D C009 C00V 118.86(10) . . ?
C00V C009 C00S 120.87(11) . . ?
C00K C00A C00I 120.68(11) . . ?
C004 C00B C00H 121.28(10) . . ?
C006 C00B C004 117.79(10) . . ?
C006 C00B C00H 120.87(10) . . ?
C008 C00C C00P 120.05(11) . . ?
C009 C00D C00I 121.12(11) . . ?
C00M C00E C00J 106.72(10) . . ?
C00Q C00E C00J 133.94(11) . . ?
C00Q C00E C00M 119.33(11) . . ?
N002 C00F C00J 108.85(10) . . ?
N002 C00F C00Z 129.39(11) . . ?
C00Z C00F C00J 121.76(11) . . ?
C005 C00G C00H 123.39(10) . . ?
C005 C00G C00Y 117.29(11) . . ?
C00Y C00G C00H 119.32(10) . . ?
C00B C00H C012 109.68(9) . . ?
C00B C00H C013 110.82(9) . . ?
C00G C00H C00B 111.50(9) . . ?
C00G C00H C012 105.84(9) . . ?
C00G C00H C013 106.66(9) . . ?
C013 C00H C012 112.22(10) . . ?
C00A C00I C004 119.26(10) . . ?
C00D C00I C004 121.33(10) . . ?
C00D C00I C00A 119.38(10) . . ?
C00F C00J C00E 106.91(10) . . ?
C00W C00J C00E 133.46(11) . . ?
C00W C00J C00F 119.63(11) . . ?
C00A C00K C006 121.16(11) . . ?
C00T C00L C005 120.69(11) . . ?
N002 C00M C00E 109.12(10) . . ?
C00O C00M N002 128.84(11) . . ?
C00O C00M C00E 122.03(11) . . ?
C00V C00N C004 122.79(11) . . ?
C010 C00O C00M 117.48(11) . . ?
C007 C00P C00C 119.61(11) . . ?
C00X C00Q C00E 118.89(11) . . ?
C007 C00R C00U 119.90(11) . . ?
N003 C00S C009 178.49(14) . . ?
C00L C00T C011 119.98(11) . . ?
C008 C00U C00R 119.36(11) . . ?
C00N C00V C009 120.83(11) . . ?
C015 C00W C00J 118.86(11) . . ?
C00Q C00X C010 121.05(11) . . ?
C011 C00Y C00G 122.82(11) . . ?
C014 C00Z C00F 117.11(12) . . ?
C00O C010 C00X 121.22(11) . . ?
C00T C011 C00Y 118.85(11) . . ?
C00Z C014 C015 121.79(11) . . ?
C00W C015 C014 120.85(11) . . ?

_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 1.200
_oxdiff_exptl_absorpt_empirical_full_min 0.909
####################################################################### 
# 
# 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_nadpi
_database_code_depnum_ccdc_archive 'CCDC 2359188'
loop_
_audit_author_name
_audit_author_address
'Xu Qiu'
;Shandong University of Science and Technology
China
;
_audit_update_record             
;
2024-05-30 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_audit_creation_date             2024-05-28
_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         'C47 H32 N4'
_chemical_formula_sum            'C47 H32 N4'
_chemical_formula_weight         652.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.00170(10)
_cell_length_b                   13.7471(2)
_cell_length_c                   19.0637(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.7570(10)
_cell_angle_gamma                90
_cell_volume                     3367.64(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12808
_cell_measurement_temperature    151(2)
_cell_measurement_theta_max      73.7380
_cell_measurement_theta_min      3.2230
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16712
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.857
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      151(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  13.00   0.50    0.50    --    0.00 -72.00 -60.00   84
  2  ω    -62.00 -35.00   0.50    0.50    --    0.00 -72.00 -60.00   54
  3  ω    -73.00  11.00   0.50    0.50    --    0.00 -72.00-150.00  168
  4  ω    -41.00  -4.00   0.50    0.50    --    0.00 -37.00  90.00   74
  5  ω   -113.00 -20.00   0.50    0.50    --  -99.50  37.00 -90.00  186
  6  ω   -113.00 -11.00   0.50    0.50    --  -99.50  19.00-180.00  204
  7  ω   -102.00 -12.00   0.50    0.50    --  -99.50  72.00 -60.00  180
  8  ω   -185.00 -89.00   0.50    0.50    --  -99.50 -72.00 150.00  192
  9  ω   -112.00 -11.00   0.50    0.50    --  -99.50  57.00 -90.00  202
 10  ω   -165.00 -87.00   0.50    0.50    --  -99.50 -19.00   0.00  156
 11  ω   -105.00 -79.00   0.50    0.50    --  -99.50  72.00 -90.00   52
 12  ω    -76.00 -51.00   0.50    0.50    --  -99.50  72.00 -90.00   50
 13  ω   -175.00-150.00   0.50    0.50    --  -99.50 -57.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0843364000
_diffrn_orient_matrix_UB_12      0.0485074000
_diffrn_orient_matrix_UB_13      0.0542911000
_diffrn_orient_matrix_UB_21      -0.0093686000
_diffrn_orient_matrix_UB_22      0.0935575000
_diffrn_orient_matrix_UB_23      -0.0449041000
_diffrn_orient_matrix_UB_31      -0.0846646000
_diffrn_orient_matrix_UB_32      0.0380724000
_diffrn_orient_matrix_UB_33      0.0415150000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5667
_reflns_number_total             6000
_reflns_odcompleteness_completeness 99.49
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (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         0.189
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²+0.9760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0968
_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:
 C007(H007), C009(H009), C00B(H00B), C00F(H00F), C00K(H00K), C00O(H00O),
 C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01E(H01E), C01F(H01F)
2.b Idealised Me refined as rotating group:
 C00S(H00A,H00C,H00D), C00Y(H00E,H00G,H00H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.68650(8) 0.47881(7) 0.15440(5) 0.0246(2) Uani 1 1 d . . . . .
N002 N 0.58808(7) 0.33903(7) 0.46433(5) 0.0225(2) Uani 1 1 d . . . . .
N003 N 0.67959(8) 0.47447(7) 0.49613(5) 0.0258(2) Uani 1 1 d . . . . .
N004 N 0.50505(9) 0.99482(9) -0.12884(7) 0.0424(3) Uani 1 1 d . . . . .
C005 C 0.54080(9) 0.26545(8) 0.41669(5) 0.0227(2) Uani 1 1 d . . . . .
C006 C 0.66043(8) 0.56345(8) 0.11541(6) 0.0211(2) Uani 1 1 d . . . . .
C007 C 0.74444(9) 0.46256(8) 0.35073(6) 0.0241(2) Uani 1 1 d . . . . .
H007 H 0.801480 0.467441 0.386471 0.029 Uiso 1 1 calc R . . . .
C008 C 0.66625(8) 0.56926(8) 0.04312(6) 0.0211(2) Uani 1 1 d . . . . .
C009 C 0.75696(9) 0.47855(8) 0.28078(6) 0.0242(2) Uani 1 1 d . . . . .
H009 H 0.822284 0.493681 0.269614 0.029 Uiso 1 1 calc R . . . .
C00A C 0.65395(9) 0.42845(8) 0.55532(6) 0.0237(2) Uani 1 1 d . . . . .
C00B C 0.62816(9) 0.64505(8) 0.15260(6) 0.0243(2) Uani 1 1 d . . . . .
H00B H 0.628049 0.640677 0.201267 0.029 Uiso 1 1 calc R . . . .
C00C C 0.70758(9) 0.39093(8) 0.12113(6) 0.0243(2) Uani 1 1 d . . . . .
C00D C 0.70023(8) 0.48117(8) 0.00250(6) 0.0224(2) Uani 1 1 d . . . . .
C00E C 0.63867(9) 0.41971(8) 0.44282(6) 0.0233(2) Uani 1 1 d . . . . .
C00F C 0.43362(9) 0.25861(9) 0.40181(6) 0.0297(3) Uani 1 1 d . . . . .
H00F H 0.391794 0.297769 0.425536 0.036 Uiso 1 1 calc R . . . .
C00G C 0.60036(8) 0.73894(8) 0.04476(6) 0.0241(2) Uani 1 1 d . . . . .
C00H C 0.56429(8) 0.28158(9) 0.59023(6) 0.0242(2) Uani 1 1 d . . . . .
C00I C 0.64727(9) 0.43929(8) 0.36787(6) 0.0231(2) Uani 1 1 d . . . . .
C00J C 0.59820(8) 0.34475(8) 0.53794(6) 0.0224(2) Uani 1 1 d . . . . .
C00K C 0.56169(9) 0.43478(9) 0.31411(6) 0.0269(3) Uani 1 1 d . . . . .
H00K H 0.496024 0.420883 0.325182 0.032 Uiso 1 1 calc R . . . .
C00L C 0.64300(9) 0.40455(9) 0.68038(6) 0.0265(3) Uani 1 1 d . . . . .
C00M C 0.63862(8) 0.65990(8) 0.00742(6) 0.0232(2) Uani 1 1 d . . . . .
C00N C 0.67196(9) 0.47196(8) 0.22748(6) 0.0234(2) Uani 1 1 d . . . . .
C00O C 0.57441(9) 0.45097(9) 0.24432(6) 0.0273(3) Uani 1 1 d . . . . .
H00O H 0.517240 0.447742 0.208566 0.033 Uiso 1 1 calc R . . . .
C00P C 0.58473(9) 0.31474(9) 0.66169(6) 0.0261(3) Uani 1 1 d . . . . .
C00Q C 0.71469(9) 0.39006(8) 0.04904(6) 0.0240(2) Uani 1 1 d . . . . .
C00R C 0.67945(9) 0.46097(9) 0.62726(6) 0.0258(2) Uani 1 1 d . . . . .
C00S C 0.80688(9) 0.50244(9) -0.02137(6) 0.0276(3) Uani 1 1 d . . . . .
H00A H 0.801172 0.559265 -0.050977 0.041 Uiso 1 1 calc GR . . . .
H00C H 0.827143 0.447847 -0.047538 0.041 Uiso 1 1 calc GR . . . .
H00D H 0.858298 0.513371 0.019640 0.041 Uiso 1 1 calc GR . . . .
C00T C 0.59757(9) 0.72906(9) 0.11830(6) 0.0262(2) Uani 1 1 d . . . . .
H00T H 0.574540 0.780650 0.143379 0.031 Uiso 1 1 calc R . . . .
C00U C 0.60359(10) 0.20711(9) 0.38208(6) 0.0304(3) Uani 1 1 d . . . . .
H00U H 0.675645 0.211671 0.392705 0.036 Uiso 1 1 calc R . . . .
C00V C 0.57184(9) 0.83827(9) -0.06133(6) 0.0292(3) Uani 1 1 d . . . . .
C00W C 0.64664(10) 0.67869(9) -0.06534(6) 0.0298(3) Uani 1 1 d . . . . .
H00W H 0.674841 0.630749 -0.091109 0.036 Uiso 1 1 calc R . . . .
C00X C 0.56604(9) 0.82590(9) 0.00939(6) 0.0279(3) Uani 1 1 d . . . . .
H00X H 0.539125 0.875516 0.034355 0.034 Uiso 1 1 calc R . . . .
C00Y C 0.61436(10) 0.45510(9) -0.06032(6) 0.0296(3) Uani 1 1 d . . . . .
H00E H 0.554434 0.430444 -0.042295 0.044 Uiso 1 1 calc GR . . . .
H00G H 0.640080 0.406452 -0.089350 0.044 Uiso 1 1 calc GR . . . .
H00H H 0.595377 0.512257 -0.088243 0.044 Uiso 1 1 calc GR . . . .
C00Z C 0.53475(10) 0.92588(10) -0.09816(7) 0.0335(3) Uani 1 1 d . . . . .
C010 C 0.73727(10) 0.54592(10) 0.64480(7) 0.0318(3) Uani 1 1 d . . . . .
H010 H 0.761731 0.581699 0.609356 0.038 Uiso 1 1 calc R . . . .
C011 C 0.66659(10) 0.43833(10) 0.75072(6) 0.0334(3) Uani 1 1 d . . . . .
H011 H 0.643714 0.403007 0.786987 0.040 Uiso 1 1 calc R . . . .
C012 C 0.51503(9) 0.19124(9) 0.57520(6) 0.0295(3) Uani 1 1 d . . . . .
H012 H 0.503069 0.168707 0.528670 0.035 Uiso 1 1 calc R . . . .
C013 C 0.38933(10) 0.19266(10) 0.35111(7) 0.0373(3) Uani 1 1 d . . . . .
H013 H 0.317286 0.187432 0.340897 0.045 Uiso 1 1 calc R . . . .
C014 C 0.61493(10) 0.76343(10) -0.09856(6) 0.0332(3) Uani 1 1 d . . . . .
H014 H 0.621633 0.772187 -0.146026 0.040 Uiso 1 1 calc R . . . .
C015 C 0.73676(10) 0.30141(9) 0.01894(7) 0.0316(3) Uani 1 1 d . . . . .
H015 H 0.741780 0.299679 -0.029186 0.038 Uiso 1 1 calc R . . . .
C016 C 0.72170(11) 0.30490(9) 0.16060(7) 0.0344(3) Uani 1 1 d . . . . .
H016 H 0.716106 0.305748 0.208650 0.041 Uiso 1 1 calc R . . . .
C017 C 0.54854(10) 0.25666(10) 0.71372(6) 0.0335(3) Uani 1 1 d . . . . .
H017 H 0.558180 0.278321 0.760478 0.040 Uiso 1 1 calc R . . . .
C018 C 0.75148(12) 0.21616(9) 0.05743(7) 0.0389(3) Uani 1 1 d . . . . .
H018 H 0.766195 0.158264 0.035754 0.047 Uiso 1 1 calc R . . . .
C019 C 0.48430(10) 0.13576(10) 0.62840(7) 0.0358(3) Uani 1 1 d . . . . .
H019 H 0.453136 0.075559 0.617802 0.043 Uiso 1 1 calc R . . . .
C01A C 0.75796(10) 0.57656(11) 0.71403(7) 0.0386(3) Uani 1 1 d . . . . .
H01A H 0.795493 0.633437 0.725501 0.046 Uiso 1 1 calc R . . . .
C01B C 0.74385(12) 0.21885(10) 0.12887(7) 0.0410(3) Uani 1 1 d . . . . .
H01B H 0.753722 0.162241 0.155767 0.049 Uiso 1 1 calc R . . . .
C01C C 0.72239(11) 0.52194(11) 0.76700(7) 0.0389(3) Uani 1 1 d . . . . .
H01C H 0.736692 0.542475 0.813960 0.047 Uiso 1 1 calc R . . . .
C01D C 0.49969(10) 0.16943(11) 0.69785(7) 0.0389(3) Uani 1 1 d . . . . .
H01D H 0.476871 0.132828 0.733511 0.047 Uiso 1 1 calc R . . . .
C01E C 0.55806(12) 0.14185(10) 0.33146(7) 0.0406(3) Uani 1 1 d . . . . .
H01E H 0.599851 0.102477 0.307866 0.049 Uiso 1 1 calc R . . . .
C01F C 0.45105(12) 0.13463(10) 0.31562(7) 0.0407(3) Uani 1 1 d . . . . .
H01F H 0.420844 0.090967 0.281280 0.049 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
N001 C006 1.3945(14) . ?
N001 C00C 1.4106(15) . ?
N001 C00N 1.4373(14) . ?
N002 C005 1.4337(14) . ?
N002 C00E 1.3831(15) . ?
N002 C00J 1.3916(14) . ?
N003 C00A 1.3781(14) . ?
N003 C00E 1.3108(15) . ?
N004 C00Z 1.1491(17) . ?
C005 C00F 1.3824(16) . ?
C005 C00U 1.3818(16) . ?
C006 C008 1.3939(15) . ?
C006 C00B 1.4239(15) . ?
C007 C009 1.3853(16) . ?
C007 C00I 1.3896(16) . ?
C008 C00D 1.5380(15) . ?
C008 C00M 1.4388(16) . ?
C009 C00N 1.3857(16) . ?
C00A C00J 1.3733(16) . ?
C00A C00R 1.4325(15) . ?
C00B C00T 1.3565(16) . ?
C00C C00Q 1.3914(15) . ?
C00C C016 1.3987(17) . ?
C00D C00Q 1.5298(15) . ?
C00D C00S 1.5516(15) . ?
C00D C00Y 1.5499(15) . ?
C00E C00I 1.4747(14) . ?
C00F C013 1.3850(18) . ?
C00G C00M 1.4292(16) . ?
C00G C00T 1.4144(15) . ?
C00G C00X 1.4112(16) . ?
C00H C00J 1.4408(15) . ?
C00H C00P 1.4226(16) . ?
C00H C012 1.4067(17) . ?
C00I C00K 1.3947(16) . ?
C00K C00O 1.3834(16) . ?
C00L C00P 1.4640(18) . ?
C00L C00R 1.4135(17) . ?
C00L C011 1.4080(16) . ?
C00M C00W 1.4302(15) . ?
C00N C00O 1.3852(16) . ?
C00P C017 1.4089(17) . ?
C00Q C015 1.3953(16) . ?
C00R C010 1.4015(18) . ?
C00U C01E 1.3829(18) . ?
C00V C00X 1.3723(17) . ?
C00V C00Z 1.4398(17) . ?
C00V C014 1.4132(18) . ?
C00W C014 1.3596(17) . ?
C010 C01A 1.3725(17) . ?
C011 C01C 1.369(2) . ?
C012 C019 1.3761(17) . ?
C013 C01F 1.380(2) . ?
C015 C018 1.3805(18) . ?
C016 C01B 1.3788(18) . ?
C017 C01D 1.369(2) . ?
C018 C01B 1.3811(19) . ?
C019 C01D 1.388(2) . ?
C01A C01C 1.393(2) . ?
C01E C01F 1.382(2) . ?

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
C006 N001 C00C 121.53(9) . . ?
C006 N001 C00N 120.95(9) . . ?
C00C N001 C00N 116.29(9) . . ?
C00E N002 C005 123.73(9) . . ?
C00E N002 C00J 106.11(9) . . ?
C00J N002 C005 130.10(9) . . ?
C00E N003 C00A 104.53(10) . . ?
C00F C005 N002 119.98(10) . . ?
C00U C005 N002 118.98(10) . . ?
C00U C005 C00F 120.86(11) . . ?
N001 C006 C00B 117.26(9) . . ?
C008 C006 N001 121.97(10) . . ?
C008 C006 C00B 120.77(10) . . ?
C009 C007 C00I 120.48(10) . . ?
C006 C008 C00D 121.04(10) . . ?
C006 C008 C00M 118.04(10) . . ?
C00M C008 C00D 120.92(9) . . ?
C007 C009 C00N 119.86(10) . . ?
N003 C00A C00R 126.23(11) . . ?
C00J C00A N003 111.82(10) . . ?
C00J C00A C00R 121.95(10) . . ?
C00T C00B C006 121.18(10) . . ?
C00Q C00C N001 119.88(10) . . ?
C00Q C00C C016 120.07(11) . . ?
C016 C00C N001 120.06(10) . . ?
C008 C00D C00S 109.71(9) . . ?
C008 C00D C00Y 110.05(9) . . ?
C00Q C00D C008 111.84(9) . . ?
C00Q C00D C00S 106.73(9) . . ?
C00Q C00D C00Y 105.63(9) . . ?
C00Y C00D C00S 112.81(9) . . ?
N002 C00E C00I 122.91(10) . . ?
N003 C00E N002 112.70(9) . . ?
N003 C00E C00I 124.38(10) . . ?
C005 C00F C013 119.13(12) . . ?
C00T C00G C00M 118.95(10) . . ?
C00X C00G C00M 120.98(10) . . ?
C00X C00G C00T 120.06(10) . . ?
C00P C00H C00J 115.92(11) . . ?
C012 C00H C00J 124.68(10) . . ?
C012 C00H C00P 119.39(10) . . ?
C007 C00I C00E 118.41(10) . . ?
C007 C00I C00K 119.31(10) . . ?
C00K C00I C00E 122.28(10) . . ?
N002 C00J C00H 132.20(10) . . ?
C00A C00J N002 104.83(9) . . ?
C00A C00J C00H 122.95(10) . . ?
C00O C00K C00I 120.05(11) . . ?
C00R C00L C00P 120.39(10) . . ?
C011 C00L C00P 122.66(11) . . ?
C011 C00L C00R 116.95(12) . . ?
C00G C00M C008 120.23(10) . . ?
C00G C00M C00W 115.34(10) . . ?
C00W C00M C008 124.43(10) . . ?
C009 C00N N001 119.90(10) . . ?
C00O C00N N001 119.90(10) . . ?
C00O C00N C009 119.99(10) . . ?
C00K C00O C00N 120.27(11) . . ?
C00H C00P C00L 121.17(10) . . ?
C017 C00P C00H 117.32(12) . . ?
C017 C00P C00L 121.50(11) . . ?
C00C C00Q C00D 123.02(10) . . ?
C00C C00Q C015 117.54(10) . . ?
C015 C00Q C00D 119.43(10) . . ?
C00L C00R C00A 117.43(11) . . ?
C010 C00R C00A 121.73(11) . . ?
C010 C00R C00L 120.83(11) . . ?
C00B C00T C00G 120.64(10) . . ?
C005 C00U C01E 119.25(12) . . ?
C00X C00V C00Z 121.22(11) . . ?
C00X C00V C014 119.24(11) . . ?
C014 C00V C00Z 119.54(11) . . ?
C014 C00W C00M 123.01(11) . . ?
C00V C00X C00G 120.91(11) . . ?
N004 C00Z C00V 178.61(14) . . ?
C01A C010 C00R 120.30(12) . . ?
C01C C011 C00L 121.59(12) . . ?
C019 C012 C00H 120.90(12) . . ?
C01F C013 C00F 120.64(12) . . ?
C00W C014 C00V 120.34(11) . . ?
C018 C015 C00Q 122.92(11) . . ?
C01B C016 C00C 120.57(11) . . ?
C01D C017 C00P 122.28(12) . . ?
C015 C018 C01B 118.45(12) . . ?
C012 C019 C01D 120.15(13) . . ?
C010 C01A C01C 119.59(13) . . ?
C016 C01B C018 120.44(12) . . ?
C011 C01C C01A 120.73(12) . . ?
C017 C01D C019 119.85(12) . . ?
C01F C01E C00U 120.59(12) . . ?
C013 C01F C01E 119.53(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.177
_oxdiff_exptl_absorpt_empirical_full_min 0.888
