#------------------------------------------------------------------------------
#$Date: 2024-12-16 18:33:52 +0100 (Mon 16 de Dec de 2024) $
#$Revision: 296876 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/13/7131322.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7131322
loop_
_publ_author_name
'Kearsey, Rachel J.'
'Tarzia, Andrew'
'Little, Marc A.'
'Brand, Michael C.'
'Clowes, Rob'
'Jelfs, Kim E.'
'Cooper, Andrew I.'
'Greenaway, Rebecca L.'
_publ_section_title
;
 Competitive aminal formation during the synthesis of a highly soluble,
 isopropyl-decorated imine porous organic cage.
;
_journal_issue                   25
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3731
_journal_page_last               3734
_journal_paper_doi               10.1039/d3cc00072a
_journal_volume                  59
_journal_year                    2023
_chemical_absolute_configuration '-SS from synthesis'
_chemical_formula_moiety         'C84 H120 N12'
_chemical_formula_sum            'C84 H120 N12'
_chemical_formula_weight         1297.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2dzygt
_audit_creation_date             2019-10-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-04 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.0143(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7314(3)
_cell_length_b                   41.6927(8)
_cell_length_c                   15.9578(3)
_cell_measurement_reflns_used    22726
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.4200
_cell_measurement_theta_min      1.6690
_cell_volume                     9777.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_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   -100.00  25.00   1.00   55.00    --  -10.00 -68.00   0.00  125
  2  ω   -100.00  25.00   1.00   55.00    --  -10.00 -68.00 120.00  125
  3  ω   -100.00  25.00   1.00   55.00    --  -10.00 -68.00 240.00  125
  4  ω   -100.00  25.00   1.00   55.00    --  -10.00 -30.00  90.00  125
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0398304000
_diffrn_orient_matrix_UB_12      0.0079601000
_diffrn_orient_matrix_UB_13      -0.0114114000
_diffrn_orient_matrix_UB_21      0.0200374000
_diffrn_orient_matrix_UB_22      -0.0150117000
_diffrn_orient_matrix_UB_23      -0.0084853000
_diffrn_orient_matrix_UB_31      -0.0184049000
_diffrn_orient_matrix_UB_32      0.0008370000
_diffrn_orient_matrix_UB_33      -0.0422635000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.1048
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            86289
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        23.290
_diffrn_reflns_theta_max         23.290
_diffrn_reflns_theta_min         1.695
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.052
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.882
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 6155 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1777
_refine_ls_number_reflns         27809
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0637P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1399
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                17785
_reflns_number_total             27809
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00072a2.cif
_cod_data_source_block           CC21-alpha_100K_publ
_cod_depositor_comments
;
Adding full bibliography for 7131321--7131322.cif.

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C168 H240 N24'
_cod_original_formula_weight         2595.83
_cod_original_formula_moiety         '2(C84 H120 N12)'
_cod_original_formula_units_Z            2
_cod_database_code               7131322
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C90 H10 N12'
_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.
;
_shelx_estimated_absorpt_t_max   0.998
_shelx_estimated_absorpt_t_min   0.990
_reflns_odcompleteness_completeness 72.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.00
_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 Ternary CH refined with riding coordinates:
 C37(H37), C38(H38), C41(H41), C42(H42), C45(H45), C46(H46), C47(H47),
 C51(H51), C53(H53), C54(H54), C56(H56), C59(H59), C61(H61), C62(H62), C64(H64),
  C67(H67), C69(H69), C70(H70), C72(H72), C75(H75), C77(H77), C78(H78),
 C80(H80), C83(H83), C121(H121), C122(H122), C124(H124), C127(H127), C135(H135),
  C136(H136), C138(H138), C141(H141), C143(H143), C144(H144), C146(H146),
 C149(H149), C151(H151), C152(H152), C154(H154), C157(H157), C159(H159),
 C160(H160), C162(H162), C165(H165), C167(H167), C168(H168), C170(H170),
 C172(H172)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C29(H29), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36),
 C86(H86), C88(H88), C90(H90), C91(H91), C92(H92), C93(H93), C95(H95), C97(H97),
  C99(H99), C100(H100), C101(H101), C102(H102), C104(H104), C106(H106),
 C108(H108), C109(H109), C110(H110), C111(H111), C113(H113), C115(H115),
 C117(H117), C118(H118), C119(H119), C120(H120)
2.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,
 H52B,H52C), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C),
 C60(H60A,H60B,H60C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C66(H66A,H66B,
 H66C), C68(H68A,H68B,H68C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C74(H74A,
 H74B,H74C), C76(H76A,H76B,H76C), C79(H79A,H79B,H79C), C81(H81A,H81B,H81C),
 C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C123(H12A,H12B,H12C), C125(H12D,H12E,
 H12F), C126(H12G,H12H,H12I), C128(H12J,H12K,H12L), C137(H13A,H13B,H13C),
 C139(H13D,H13E,H13F), C140(H14A,H14B,H14C), C142(H14D,H14E,H14F), C145(H14G,
 H14H,H14I), C147(H14J,H14K,H14L), C148(H14M,H14N,H14O), C150(H15A,H15B,H15C),
 C153(H15D,H15E,H15F), C155(H15G,H15H,H15I), C156(H15J,H15K,H15L), C158(H15M,
 H15N,H15O), C161(H16A,H16B,H16C), C163(H16D,H16E,H16F), C164(H16G,H16H,H16I),
 C166(H16J,H16K,H16L), C169(H16M,H16N,H16O), C171(H17A,H17B,H17C), C173(H17D,
 H17E,H17F), C174(H17G,H17H,H17I)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.214
_oxdiff_exptl_absorpt_empirical_full_min 0.829
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3318(3) 0.71376(12) 0.6249(3) 0.0468(14) Uani 1 1 d . . . . .
N2 N 0.3183(4) 0.65324(11) 0.6986(3) 0.0438(13) Uani 1 1 d . . . . .
N3 N 0.2929(3) 0.52318(12) 0.4890(3) 0.0411(13) Uani 1 1 d . . . . .
N4 N 0.3491(3) 0.53109(11) 0.3255(3) 0.0437(13) Uani 1 1 d . . . . .
N5 N -0.0763(4) 0.60051(11) 0.5528(3) 0.0400(13) Uani 1 1 d . . . . .
N6 N -0.1925(3) 0.62797(12) 0.4174(3) 0.0382(12) Uani 1 1 d . . . . .
N7 N -0.0656(3) 0.64089(11) 0.0410(3) 0.0418(13) Uani 1 1 d . . . . .
N8 N 0.0915(3) 0.59971(11) 0.0340(3) 0.0389(12) Uani 1 1 d . . . . .
N9 N 0.4769(3) 0.66033(12) 0.1664(3) 0.0402(13) Uani 1 1 d . . . . .
N10 N 0.4722(3) 0.71634(11) 0.2652(3) 0.0374(12) Uani 1 1 d . . . . .
N11 N 0.1012(3) 0.78766(11) 0.3340(3) 0.0381(12) Uani 1 1 d . . . . .
N12 N -0.0778(3) 0.76664(11) 0.2842(3) 0.0389(12) Uani 1 1 d . . . . .
C1 C 0.3711(4) 0.61957(14) 0.2036(4) 0.0371(15) Uani 1 1 d . . . . .
C2 C 0.3047(4) 0.62744(14) 0.1403(4) 0.0370(15) Uani 1 1 d . . . . .
H2 H 0.3123 0.6460 0.1069 0.044 Uiso 1 1 calc R . . . .
C3 C 0.2279(4) 0.60857(13) 0.1254(4) 0.0345(15) Uani 1 1 d . . . . .
C4 C 0.2184(4) 0.58101(13) 0.1743(4) 0.0368(15) Uani 1 1 d . . . . .
H4 H 0.1657 0.5680 0.1649 0.044 Uiso 1 1 calc R . . . .
C5 C 0.2844(4) 0.57241(14) 0.2359(4) 0.0385(15) Uani 1 1 d . . . . .
C6 C 0.3612(4) 0.59220(13) 0.2505(4) 0.0394(16) Uani 1 1 d . . . . .
H6 H 0.4068 0.5866 0.2931 0.047 Uiso 1 1 calc R . . . .
C7 C 0.4527(4) 0.63951(14) 0.2185(4) 0.0423(16) Uani 1 1 d . . . . .
H7 H 0.4891 0.6367 0.2695 0.051 Uiso 1 1 calc R . . . .
C8 C 0.1609(4) 0.61657(15) 0.0551(4) 0.0387(15) Uani 1 1 d . . . . .
H8 H 0.1706 0.6355 0.0238 0.046 Uiso 1 1 calc R . . . .
C9 C 0.2808(5) 0.54155(14) 0.2806(4) 0.0421(16) Uani 1 1 d . . . . .
H9 H 0.2265 0.5292 0.2756 0.051 Uiso 1 1 calc R . . . .
C10 C 0.2056(4) 0.62146(14) 0.6172(3) 0.0392(15) Uani 1 1 d . . . . .
C11 C 0.2691(4) 0.60099(14) 0.5861(4) 0.0408(16) Uani 1 1 d . . . . .
H11 H 0.3321 0.6053 0.5975 0.049 Uiso 1 1 calc R . . . .
C12 C 0.2422(4) 0.57443(14) 0.5387(3) 0.0386(15) Uani 1 1 d . . . . .
C13 C 0.1495(4) 0.56909(14) 0.5191(3) 0.0401(15) Uani 1 1 d . . . . .
H13 H 0.1308 0.5509 0.4864 0.048 Uiso 1 1 calc R . . . .
C14 C 0.0842(4) 0.58996(14) 0.5466(4) 0.0385(15) Uani 1 1 d . . . . .
C15 C 0.1137(4) 0.61602(14) 0.5971(3) 0.0391(15) Uani 1 1 d . . . . .
H15 H 0.0700 0.6302 0.6178 0.047 Uiso 1 1 calc R . . . .
C16 C 0.2354(5) 0.64875(14) 0.6730(4) 0.0437(16) Uani 1 1 d . . . . .
H16 H 0.1909 0.6634 0.6901 0.052 Uiso 1 1 calc R . . . .
C17 C 0.3112(4) 0.55162(16) 0.5112(4) 0.0429(16) Uani 1 1 d . . . . .
H17 H 0.3723 0.5588 0.5102 0.051 Uiso 1 1 calc R . . . .
C18 C -0.0129(5) 0.58396(14) 0.5255(4) 0.0419(16) Uani 1 1 d . . . . .
H18 H -0.0291 0.5665 0.4891 0.050 Uiso 1 1 calc R . . . .
C19 C 0.3174(4) 0.71615(14) 0.4741(4) 0.0425(16) Uani 1 1 d . . . . .
C20 C 0.2364(4) 0.73358(14) 0.4687(4) 0.0428(16) Uani 1 1 d . . . . .
H20 H 0.2029 0.7358 0.5171 0.051 Uiso 1 1 calc R . . . .
C21 C 0.2040(4) 0.74770(14) 0.3941(4) 0.0395(16) Uani 1 1 d . . . . .
C22 C 0.2533(4) 0.74391(13) 0.3233(4) 0.0390(16) Uani 1 1 d . . . . .
H22 H 0.2310 0.7534 0.2717 0.047 Uiso 1 1 calc R . . . .
C23 C 0.3342(4) 0.72663(14) 0.3260(4) 0.0377(15) Uani 1 1 d . . . . .
C24 C 0.3639(4) 0.71239(14) 0.4026(4) 0.0445(16) Uani 1 1 d . . . . .
H24 H 0.4178 0.6998 0.4055 0.053 Uiso 1 1 calc R . . . .
C25 C 0.3608(4) 0.70572(14) 0.5552(4) 0.0441(16) Uani 1 1 d . . . . .
H25 H 0.4130 0.6923 0.5553 0.053 Uiso 1 1 calc R . . . .
C26 C 0.1235(4) 0.76856(14) 0.3930(4) 0.0404(16) Uani 1 1 d . . . . .
H26 H 0.0863 0.7676 0.4393 0.049 Uiso 1 1 calc R . . . .
C27 C 0.3907(4) 0.72522(13) 0.2547(4) 0.0353(15) Uani 1 1 d . . . . .
H27 H 0.3660 0.7310 0.2002 0.042 Uiso 1 1 calc R . . . .
C28 C -0.0960(4) 0.65739(14) 0.1832(4) 0.0341(14) Uani 1 1 d . . . . .
C29 C -0.0781(4) 0.68989(14) 0.1737(4) 0.0380(15) Uani 1 1 d . . . . .
H29 H -0.0611 0.6976 0.1210 0.046 Uiso 1 1 calc R . . . .
C30 C -0.0847(4) 0.71108(14) 0.2395(4) 0.0362(15) Uani 1 1 d . . . . .
C31 C -0.1099(4) 0.69937(14) 0.3172(4) 0.0384(15) Uani 1 1 d . . . . .
H31 H -0.1134 0.7138 0.3629 0.046 Uiso 1 1 calc R . . . .
C32 C -0.1296(4) 0.66737(14) 0.3282(4) 0.0357(15) Uani 1 1 d . . . . .
C33 C -0.1219(4) 0.64633(14) 0.2604(4) 0.0376(15) Uani 1 1 d . . . . .
H33 H -0.1346 0.6242 0.2673 0.045 Uiso 1 1 calc R . . . .
C34 C -0.0879(4) 0.63386(14) 0.1142(4) 0.0403(16) Uani 1 1 d . . . . .
H34 H -0.1004 0.6120 0.1256 0.048 Uiso 1 1 calc R . . . .
C35 C -0.0629(4) 0.74555(14) 0.2303(4) 0.0384(15) Uani 1 1 d . . . . .
H35 H -0.0359 0.7522 0.1807 0.046 Uiso 1 1 calc R . . . .
C36 C -0.1609(4) 0.65571(15) 0.4082(4) 0.0383(15) Uani 1 1 d . . . . .
H36 H -0.1570 0.6698 0.4551 0.046 Uiso 1 1 calc R . . . .
C37 C 0.5599(4) 0.67932(14) 0.1886(4) 0.0402(16) Uani 1 1 d . . . . .
H37 H 0.5845 0.6725 0.2459 0.048 Uiso 1 1 calc R . . . .
C38 C 0.6317(4) 0.67231(15) 0.1277(4) 0.0494(17) Uani 1 1 d . . . . .
H38 H 0.6861 0.6859 0.1442 0.059 Uiso 1 1 calc R . . . .
C39 C 0.6611(4) 0.63695(15) 0.1360(4) 0.0595(19) Uani 1 1 d . . . . .
H39A H 0.6779 0.6320 0.1951 0.089 Uiso 1 1 calc GR . . . .
H39B H 0.7134 0.6332 0.1026 0.089 Uiso 1 1 calc GR . . . .
H39C H 0.6105 0.6231 0.1155 0.089 Uiso 1 1 calc GR . . . .
C40 C 0.5997(5) 0.68091(17) 0.0379(4) 0.066(2) Uani 1 1 d . . . . .
H40A H 0.5457 0.6682 0.0204 0.099 Uiso 1 1 calc GR . . . .
H40B H 0.6483 0.6762 0.0007 0.099 Uiso 1 1 calc GR . . . .
H40C H 0.5847 0.7038 0.0346 0.099 Uiso 1 1 calc GR . . . .
C41 C 0.5297(4) 0.71439(13) 0.1943(4) 0.0356(15) Uani 1 1 d . . . . .
H41 H 0.4925 0.7201 0.1416 0.043 Uiso 1 1 calc R . . . .
C42 C 0.6082(4) 0.73848(14) 0.2075(4) 0.0458(17) Uani 1 1 d . . . . .
H42 H 0.6493 0.7356 0.1607 0.055 Uiso 1 1 calc R . . . .
C43 C 0.5709(4) 0.77278(13) 0.2030(4) 0.0508(17) Uani 1 1 d . . . . .
H43A H 0.5339 0.7757 0.1501 0.076 Uiso 1 1 calc GR . . . .
H43B H 0.6216 0.7880 0.2056 0.076 Uiso 1 1 calc GR . . . .
H43C H 0.5332 0.7765 0.2503 0.076 Uiso 1 1 calc GR . . . .
C44 C 0.6646(4) 0.73339(14) 0.2902(4) 0.0551(18) Uani 1 1 d . . . . .
H44A H 0.6261 0.7366 0.3371 0.083 Uiso 1 1 calc GR . . . .
H44B H 0.7150 0.7488 0.2945 0.083 Uiso 1 1 calc GR . . . .
H44C H 0.6890 0.7115 0.2921 0.083 Uiso 1 1 calc GR . . . .
C45 C -0.1697(4) 0.59008(14) 0.5331(4) 0.0418(16) Uani 1 1 d . . . . .
H45 H -0.1697 0.5735 0.4877 0.050 Uiso 1 1 calc R . . . .
C46 C -0.2260(4) 0.61920(14) 0.4991(4) 0.0403(16) Uani 1 1 d . . . . .
H46 H -0.2142 0.6376 0.5387 0.048 Uiso 1 1 calc R . . . .
C47 C -0.2049(5) 0.57443(16) 0.6116(4) 0.0562(18) Uani 1 1 d . . . . .
H47 H -0.2694 0.5677 0.5974 0.067 Uiso 1 1 calc R . . . .
C48 C -0.2046(5) 0.59815(18) 0.6857(4) 0.071(2) Uani 1 1 d . . . . .
H48A H -0.1436 0.6073 0.6962 0.106 Uiso 1 1 calc GR . . . .
H48B H -0.2219 0.5868 0.7360 0.106 Uiso 1 1 calc GR . . . .
H48C H -0.2483 0.6154 0.6720 0.106 Uiso 1 1 calc GR . . . .
C49 C -0.1505(5) 0.54442(18) 0.6372(5) 0.080(2) Uani 1 1 d . . . . .
H49A H -0.1468 0.5304 0.5883 0.120 Uiso 1 1 calc GR . . . .
H49B H -0.1807 0.5330 0.6812 0.120 Uiso 1 1 calc GR . . . .
H49C H -0.0890 0.5506 0.6586 0.120 Uiso 1 1 calc GR . . . .
C50 C -0.3570(4) 0.58679(17) 0.4269(4) 0.065(2) Uani 1 1 d . . . . .
H50A H -0.3340 0.5915 0.3721 0.098 Uiso 1 1 calc GR . . . .
H50B H -0.4235 0.5851 0.4209 0.098 Uiso 1 1 calc GR . . . .
H50C H -0.3312 0.5665 0.4483 0.098 Uiso 1 1 calc GR . . . .
C51 C -0.3297(4) 0.61358(15) 0.4882(4) 0.0497(17) Uani 1 1 d . . . . .
H51 H -0.3502 0.6072 0.5442 0.060 Uiso 1 1 calc R . . . .
C52 C -0.3784(5) 0.64468(18) 0.4630(5) 0.074(2) Uani 1 1 d . . . . .
H52A H -0.3611 0.6614 0.5043 0.111 Uiso 1 1 calc GR . . . .
H52B H -0.4443 0.6413 0.4610 0.111 Uiso 1 1 calc GR . . . .
H52C H -0.3610 0.6514 0.4075 0.111 Uiso 1 1 calc GR . . . .
C53 C -0.0488(4) 0.79984(13) 0.2698(4) 0.0382(15) Uani 1 1 d . . . . .
H53 H -0.0179 0.8005 0.2159 0.046 Uiso 1 1 calc R . . . .
C54 C 0.0217(4) 0.80823(13) 0.3419(3) 0.0375(15) Uani 1 1 d . . . . .
H54 H -0.0048 0.8035 0.3965 0.045 Uiso 1 1 calc R . . . .
C55 C -0.1908(5) 0.81377(17) 0.1838(4) 0.068(2) Uani 1 1 d . . . . .
H55A H -0.1549 0.8144 0.1344 0.103 Uiso 1 1 calc GR . . . .
H55B H -0.2411 0.8291 0.1766 0.103 Uiso 1 1 calc GR . . . .
H55C H -0.2152 0.7921 0.1903 0.103 Uiso 1 1 calc GR . . . .
C56 C -0.1304(4) 0.82254(15) 0.2617(4) 0.0515(18) Uani 1 1 d . . . . .
H56 H -0.1065 0.8446 0.2529 0.062 Uiso 1 1 calc R . . . .
C57 C -0.1834(4) 0.82342(15) 0.3403(4) 0.0611(19) Uani 1 1 d . . . . .
H57A H -0.2060 0.8019 0.3519 0.092 Uiso 1 1 calc GR . . . .
H57B H -0.2349 0.8382 0.3316 0.092 Uiso 1 1 calc GR . . . .
H57C H -0.1434 0.8307 0.3882 0.092 Uiso 1 1 calc GR . . . .
C58 C 0.1191(5) 0.84983(15) 0.4204(4) 0.0555(18) Uani 1 1 d . . . . .
H58A H 0.0905 0.8428 0.4709 0.083 Uiso 1 1 calc GR . . . .
H58B H 0.1325 0.8728 0.4245 0.083 Uiso 1 1 calc GR . . . .
H58C H 0.1758 0.8379 0.4155 0.083 Uiso 1 1 calc GR . . . .
C59 C 0.0542(4) 0.84348(14) 0.3426(4) 0.0423(16) Uani 1 1 d . . . . .
H59 H -0.0004 0.8575 0.3463 0.051 Uiso 1 1 calc R . . . .
C60 C 0.0996(4) 0.85240(14) 0.2623(4) 0.0470(17) Uani 1 1 d . . . . .
H60A H 0.1512 0.8380 0.2554 0.071 Uiso 1 1 calc GR . . . .
H60B H 0.1214 0.8746 0.2664 0.071 Uiso 1 1 calc GR . . . .
H60C H 0.0554 0.8503 0.2138 0.071 Uiso 1 1 calc GR . . . .
C61 C 0.3900(4) 0.70562(14) 0.6999(3) 0.0467(17) Uani 1 1 d . . . . .
H61 H 0.4467 0.6953 0.6817 0.056 Uiso 1 1 calc R . . . .
C62 C 0.3396(4) 0.68112(14) 0.7521(3) 0.0416(16) Uani 1 1 d . . . . .
H62 H 0.2816 0.6909 0.7691 0.050 Uiso 1 1 calc R . . . .
C63 C 0.3362(6) 0.75499(17) 0.7773(4) 0.087(3) Uani 1 1 d . . . . .
H63A H 0.2958 0.7616 0.7290 0.131 Uiso 1 1 calc GR . . . .
H63B H 0.3581 0.7740 0.8087 0.131 Uiso 1 1 calc GR . . . .
H63C H 0.3027 0.7411 0.8141 0.131 Uiso 1 1 calc GR . . . .
C64 C 0.4166(5) 0.73673(17) 0.7467(4) 0.066(2) Uani 1 1 d . . . . .
H64 H 0.4586 0.7312 0.7966 0.079 Uiso 1 1 calc R . . . .
C65 C 0.4683(6) 0.75877(19) 0.6885(5) 0.099(3) Uani 1 1 d . . . . .
H65A H 0.5215 0.7474 0.6698 0.149 Uiso 1 1 calc GR . . . .
H65B H 0.4882 0.7782 0.7191 0.149 Uiso 1 1 calc GR . . . .
H65C H 0.4280 0.7647 0.6395 0.149 Uiso 1 1 calc GR . . . .
C66 C 0.3450(5) 0.64440(14) 0.8774(4) 0.0528(18) Uani 1 1 d . . . . .
H66A H 0.2840 0.6524 0.8867 0.079 Uiso 1 1 calc GR . . . .
H66B H 0.3775 0.6396 0.9316 0.079 Uiso 1 1 calc GR . . . .
H66C H 0.3400 0.6249 0.8432 0.079 Uiso 1 1 calc GR . . . .
C67 C 0.3972(4) 0.66989(14) 0.8317(4) 0.0443(16) Uani 1 1 d . . . . .
H67 H 0.4052 0.6888 0.8700 0.053 Uiso 1 1 calc R . . . .
C68 C 0.4913(4) 0.65811(17) 0.8139(4) 0.0577(19) Uani 1 1 d . . . . .
H68A H 0.4860 0.6416 0.7701 0.086 Uiso 1 1 calc GR . . . .
H68B H 0.5213 0.6490 0.8653 0.086 Uiso 1 1 calc GR . . . .
H68C H 0.5273 0.6761 0.7948 0.086 Uiso 1 1 calc GR . . . .
C69 C 0.0365(4) 0.60989(14) -0.0418(3) 0.0385(15) Uani 1 1 d . . . . .
H69 H 0.0598 0.6309 -0.0614 0.046 Uiso 1 1 calc R . . . .
C70 C -0.0624(4) 0.61398(14) -0.0192(4) 0.0425(16) Uani 1 1 d . . . . .
H70 H -0.0819 0.5939 0.0089 0.051 Uiso 1 1 calc R . . . .
C71 C 0.0156(5) 0.55100(15) -0.0870(4) 0.0587(19) Uani 1 1 d . . . . .
H71A H 0.0524 0.5433 -0.0376 0.088 Uiso 1 1 calc GR . . . .
H71B H 0.0218 0.5362 -0.1341 0.088 Uiso 1 1 calc GR . . . .
H71C H -0.0484 0.5521 -0.0741 0.088 Uiso 1 1 calc GR . . . .
C72 C 0.0480(4) 0.58413(14) -0.1106(4) 0.0464(17) Uani 1 1 d . . . . .
H72 H 0.0097 0.5910 -0.1617 0.056 Uiso 1 1 calc R . . . .
C73 C 0.1467(5) 0.58329(16) -0.1345(4) 0.063(2) Uani 1 1 d . . . . .
H73A H 0.1671 0.6051 -0.1457 0.094 Uiso 1 1 calc GR . . . .
H73B H 0.1509 0.5701 -0.1850 0.094 Uiso 1 1 calc GR . . . .
H73C H 0.1853 0.5740 -0.0882 0.094 Uiso 1 1 calc GR . . . .
C74 C -0.1039(5) 0.65038(17) -0.1438(4) 0.076(2) Uani 1 1 d . . . . .
H74A H -0.0976 0.6687 -0.1053 0.113 Uiso 1 1 calc GR . . . .
H74B H -0.1513 0.6550 -0.1883 0.113 Uiso 1 1 calc GR . . . .
H74C H -0.0459 0.6466 -0.1688 0.113 Uiso 1 1 calc GR . . . .
C75 C -0.1298(4) 0.62073(16) -0.0957(4) 0.0525(18) Uani 1 1 d . . . . .
H75 H -0.1264 0.6021 -0.1348 0.063 Uiso 1 1 calc R . . . .
C76 C -0.2271(5) 0.6225(2) -0.0704(5) 0.082(2) Uani 1 1 d . . . . .
H76A H -0.2410 0.6032 -0.0387 0.123 Uiso 1 1 calc GR . . . .
H76B H -0.2688 0.6239 -0.1209 0.123 Uiso 1 1 calc GR . . . .
H76C H -0.2343 0.6415 -0.0353 0.123 Uiso 1 1 calc GR . . . .
C77 C 0.3448(4) 0.49926(13) 0.3638(4) 0.0411(16) Uani 1 1 d . . . . .
H77 H 0.2812 0.4910 0.3545 0.049 Uiso 1 1 calc R . . . .
C78 C 0.3667(4) 0.50398(14) 0.4588(4) 0.0423(16) Uani 1 1 d . . . . .
H78 H 0.4245 0.5165 0.4671 0.051 Uiso 1 1 calc R . . . .
C79 C 0.5080(5) 0.48840(16) 0.3255(5) 0.074(2) Uani 1 1 d . . . . .
H79A H 0.5118 0.5093 0.2976 0.111 Uiso 1 1 calc GR . . . .
H79B H 0.5456 0.4728 0.2978 0.111 Uiso 1 1 calc GR . . . .
H79C H 0.5299 0.4905 0.3846 0.111 Uiso 1 1 calc GR . . . .
C80 C 0.4084(5) 0.47694(15) 0.3197(4) 0.0527(18) Uani 1 1 d . . . . .
H80 H 0.4071 0.4556 0.3484 0.063 Uiso 1 1 calc R . . . .
C81 C 0.3731(6) 0.47184(16) 0.2282(4) 0.075(2) Uani 1 1 d . . . . .
H81A H 0.3091 0.4652 0.2261 0.113 Uiso 1 1 calc GR . . . .
H81B H 0.4092 0.4551 0.2029 0.113 Uiso 1 1 calc GR . . . .
H81C H 0.3783 0.4919 0.1969 0.113 Uiso 1 1 calc GR . . . .
C82 C 0.2975(4) 0.44959(14) 0.4962(4) 0.0486(17) Uani 1 1 d . . . . .
H82A H 0.2425 0.4598 0.5148 0.073 Uiso 1 1 calc GR . . . .
H82B H 0.3101 0.4299 0.5287 0.073 Uiso 1 1 calc GR . . . .
H82C H 0.2883 0.4442 0.4364 0.073 Uiso 1 1 calc GR . . . .
C83 C 0.3779(4) 0.47258(14) 0.5097(4) 0.0459(17) Uani 1 1 d . . . . .
H83 H 0.4329 0.4613 0.4909 0.055 Uiso 1 1 calc R . . . .
C84 C 0.3959(4) 0.47997(15) 0.6031(4) 0.0569(19) Uani 1 1 d . . . . .
H84A H 0.4494 0.4939 0.6114 0.085 Uiso 1 1 calc GR . . . .
H84B H 0.4070 0.4599 0.6342 0.085 Uiso 1 1 calc GR . . . .
H84C H 0.3429 0.4908 0.6238 0.085 Uiso 1 1 calc GR . . . .
N13 N 0.2012(4) 0.77143(12) 0.0467(3) 0.0448(13) Uani 1 1 d . . . . .
N14 N 0.0391(3) 0.78953(12) -0.0465(3) 0.0452(13) Uani 1 1 d . . . . .
N15 N 0.0393(3) 0.92455(13) -0.2401(3) 0.0421(13) Uani 1 1 d . . . . .
N16 N 0.2126(3) 0.94860(11) -0.2761(3) 0.0395(12) Uani 1 1 d . . . . .
N17 N 0.4585(3) 1.01352(12) 0.0253(3) 0.0373(12) Uani 1 1 d . . . . .
N18 N 0.4244(4) 1.01662(11) 0.1983(3) 0.0402(13) Uani 1 1 d . . . . .
N19 N 0.5853(4) 0.88338(12) -0.1342(3) 0.0419(13) Uani 1 1 d . . . . .
N20 N 0.5650(4) 0.83049(12) -0.0349(3) 0.0493(14) Uani 1 1 d . . . . .
N21 N 0.3695(3) 0.89285(11) 0.4241(3) 0.0342(12) Uani 1 1 d . . . . .
N22 N 0.4467(3) 0.83971(11) 0.3446(3) 0.0406(13) Uani 1 1 d . . . . .
N23 N 0.0151(3) 0.96065(11) 0.2473(3) 0.0348(12) Uani 1 1 d . . . . .
N24 N -0.0921(3) 0.91957(11) 0.1340(3) 0.0362(12) Uani 1 1 d . . . . .
C85 C 0.1763(4) 0.95009(13) 0.2776(3) 0.0314(14) Uani 1 1 d . . . . .
C86 C 0.2114(4) 0.97569(13) 0.2323(3) 0.0346(15) Uani 1 1 d . . . . .
H86 H 0.1709 0.9894 0.2001 0.041 Uiso 1 1 calc R . . . .
C87 C 0.3043(4) 0.98112(13) 0.2339(3) 0.0323(14) Uani 1 1 d . . . . .
C88 C 0.3634(4) 0.96088(13) 0.2794(3) 0.0354(15) Uani 1 1 d . . . . .
H88 H 0.4271 0.9646 0.2796 0.042 Uiso 1 1 calc R . . . .
C89 C 0.3318(4) 0.93513(13) 0.3249(3) 0.0336(14) Uani 1 1 d . . . . .
C90 C 0.2379(4) 0.93058(13) 0.3236(3) 0.0328(15) Uani 1 1 d . . . . .
H90 H 0.2151 0.9135 0.3554 0.039 Uiso 1 1 calc R . . . .
C91 C 0.0788(4) 0.94396(14) 0.2822(3) 0.0336(14) Uani 1 1 d . . . . .
H91 H 0.0620 0.9259 0.3141 0.040 Uiso 1 1 calc R . . . .
C92 C 0.3411(5) 1.00931(13) 0.1905(3) 0.0377(15) Uani 1 1 d . . . . .
H92 H 0.3007 1.0222 0.1559 0.045 Uiso 1 1 calc R . . . .
C93 C 0.3952(4) 0.91437(14) 0.3760(4) 0.0373(15) Uani 1 1 d . . . . .
H93 H 0.4587 0.9174 0.3723 0.045 Uiso 1 1 calc R . . . .
C94 C 0.0331(4) 0.88727(15) -0.1250(4) 0.0394(15) Uani 1 1 d . . . . .
C95 C 0.0395(4) 0.85546(15) -0.1014(4) 0.0401(16) Uani 1 1 d . . . . .
H95 H 0.0617 0.8401 -0.1388 0.048 Uiso 1 1 calc R . . . .
C96 C 0.0132(4) 0.84569(14) -0.0220(3) 0.0358(15) Uani 1 1 d . . . . .
C97 C -0.0193(4) 0.86857(14) 0.0316(4) 0.0372(15) Uani 1 1 d . . . . .
H97 H -0.0383 0.8621 0.0847 0.045 Uiso 1 1 calc R . . . .
C98 C -0.0247(4) 0.90091(14) 0.0088(4) 0.0379(15) Uani 1 1 d . . . . .
C99 C 0.0009(4) 0.90989(14) -0.0700(4) 0.0425(16) Uani 1 1 d . . . . .
H99 H -0.0035 0.9317 -0.0866 0.051 Uiso 1 1 calc R . . . .
C100 C 0.0571(4) 0.89681(16) -0.2111(4) 0.0418(16) Uani 1 1 d . . . . .
H100 H 0.0864 0.8817 -0.2448 0.050 Uiso 1 1 calc R . . . .
C101 C 0.0202(4) 0.81181(15) 0.0031(4) 0.0424(16) Uani 1 1 d . . . . .
H101 H 0.0101 0.8064 0.0595 0.051 Uiso 1 1 calc R . . . .
C102 C -0.0617(4) 0.92558(14) 0.0636(4) 0.0377(15) Uani 1 1 d . . . . .
H102 H -0.0626 0.9472 0.0448 0.045 Uiso 1 1 calc R . . . .
C103 C 0.4506(4) 0.91541(14) -0.1338(4) 0.0383(15) Uani 1 1 d . . . . .
C104 C 0.3677(4) 0.92343(15) -0.1763(3) 0.0397(16) Uani 1 1 d . . . . .
H104 H 0.3420 0.9096 -0.2189 0.048 Uiso 1 1 calc R . . . .
C105 C 0.3220(4) 0.95165(15) -0.1569(4) 0.0400(15) Uani 1 1 d . . . . .
C106 C 0.3594(4) 0.97132(15) -0.0943(4) 0.0412(15) Uani 1 1 d . . . . .
H106 H 0.3283 0.9904 -0.0809 0.049 Uiso 1 1 calc R . . . .
C107 C 0.4416(4) 0.96395(14) -0.0504(4) 0.0380(15) Uani 1 1 d . . . . .
C108 C 0.4851(4) 0.93569(14) -0.0702(4) 0.0422(16) Uani 1 1 d . . . . .
H108 H 0.5403 0.9300 -0.0394 0.051 Uiso 1 1 calc R . . . .
C109 C 0.5017(4) 0.88692(14) -0.1578(3) 0.0394(16) Uani 1 1 d . . . . .
H109 H 0.4717 0.8709 -0.1916 0.047 Uiso 1 1 calc R . . . .
C110 C 0.2383(4) 0.96126(14) -0.2063(4) 0.0419(16) Uani 1 1 d . . . . .
H110 H 0.2018 0.9777 -0.1848 0.050 Uiso 1 1 calc R . . . .
C111 C 0.4859(4) 0.98528(16) 0.0124(4) 0.0430(16) Uani 1 1 d . . . . .
H111 H 0.5377 0.9776 0.0452 0.052 Uiso 1 1 calc R . . . .
C112 C 0.4691(4) 0.83622(14) 0.0771(4) 0.0421(16) Uani 1 1 d . . . . .
C113 C 0.3980(5) 0.82129(14) 0.0315(4) 0.0425(16) Uani 1 1 d . . . . .
H113 H 0.4015 0.8188 -0.0274 0.051 Uiso 1 1 calc R . . . .
C114 C 0.3223(4) 0.80986(14) 0.0676(4) 0.0408(16) Uani 1 1 d . . . . .
C115 C 0.3173(4) 0.81443(14) 0.1541(4) 0.0408(16) Uani 1 1 d . . . . .
H115 H 0.2656 0.8068 0.1804 0.049 Uiso 1 1 calc R . . . .
C116 C 0.3861(4) 0.82977(14) 0.2021(4) 0.0402(16) Uani 1 1 d . . . . .
C117 C 0.4617(4) 0.84101(13) 0.1626(4) 0.0418(16) Uani 1 1 d . . . . .
H117 H 0.5086 0.8521 0.1946 0.050 Uiso 1 1 calc R . . . .
C118 C 0.5534(4) 0.84303(14) 0.0359(4) 0.0460(17) Uani 1 1 d . . . . .
H118 H 0.5985 0.8567 0.0622 0.055 Uiso 1 1 calc R . . . .
C119 C 0.2571(5) 0.78982(15) 0.0171(4) 0.0440(17) Uani 1 1 d . . . . .
H119 H 0.2578 0.7910 -0.0423 0.053 Uiso 1 1 calc R . . . .
C120 C 0.3810(4) 0.83120(13) 0.2941(3) 0.0386(15) Uani 1 1 d . . . . .
H120 H 0.3253 0.8254 0.3166 0.046 Uiso 1 1 calc R . . . .
C121 C 0.0501(4) 0.75679(14) -0.0137(4) 0.0464(17) Uani 1 1 d . . . . .
H121 H 0.0306 0.7562 0.0451 0.056 Uiso 1 1 calc R . . . .
C122 C 0.1521(4) 0.74952(14) -0.0121(4) 0.0451(17) Uani 1 1 d . . . . .
H122 H 0.1727 0.7537 -0.0695 0.054 Uiso 1 1 calc R . . . .
C123 C 0.0176(5) 0.73175(17) -0.1584(4) 0.068(2) Uani 1 1 d . . . . .
H12A H 0.0115 0.7531 -0.1841 0.103 Uiso 1 1 calc GR . . . .
H12B H -0.0225 0.7166 -0.1901 0.103 Uiso 1 1 calc GR . . . .
H12C H 0.0808 0.7245 -0.1593 0.103 Uiso 1 1 calc GR . . . .
C124 C -0.0090(5) 0.73341(16) -0.0679(4) 0.0561(19) Uani 1 1 d . . . . .
H124 H 0.0003 0.7116 -0.0429 0.067 Uiso 1 1 calc R . . . .
C125 C -0.1080(5) 0.74203(17) -0.0622(5) 0.074(2) Uani 1 1 d . . . . .
H12D H -0.1228 0.7416 -0.0033 0.110 Uiso 1 1 calc GR . . . .
H12E H -0.1462 0.7265 -0.0945 0.110 Uiso 1 1 calc GR . . . .
H12F H -0.1192 0.7636 -0.0852 0.110 Uiso 1 1 calc GR . . . .
C126 C 0.2839(5) 0.71112(16) 0.0090(4) 0.060(2) Uani 1 1 d . . . . .
H12G H 0.3012 0.7185 -0.0459 0.090 Uiso 1 1 calc GR . . . .
H12H H 0.3002 0.6885 0.0165 0.090 Uiso 1 1 calc GR . . . .
H12I H 0.3160 0.7239 0.0534 0.090 Uiso 1 1 calc GR . . . .
C127 C 0.1812(4) 0.71508(14) 0.0140(4) 0.0451(16) Uani 1 1 d . . . . .
H127 H 0.1500 0.6998 -0.0268 0.054 Uiso 1 1 calc R . . . .
C128 C 0.1540(4) 0.70641(14) 0.1023(4) 0.0517(18) Uani 1 1 d . . . . .
H12J H 0.1805 0.7220 0.1429 0.078 Uiso 1 1 calc GR . . . .
H12K H 0.1766 0.6849 0.1173 0.078 Uiso 1 1 calc GR . . . .
H12L H 0.0876 0.7068 0.1030 0.078 Uiso 1 1 calc GR . . . .
C135 C 0.0628(4) 0.93193(14) -0.3260(3) 0.0399(16) Uani 1 1 d . . . . .
H135 H 0.0941 0.9129 -0.3490 0.048 Uiso 1 1 calc R . . . .
C136 C 0.1294(4) 0.96007(14) -0.3198(3) 0.0395(16) Uani 1 1 d . . . . .
H136 H 0.1033 0.9774 -0.2854 0.047 Uiso 1 1 calc R . . . .
C137 C -0.0810(5) 0.90735(17) -0.3919(4) 0.070(2) Uani 1 1 d . . . . .
H13A H -0.0415 0.8899 -0.4082 0.105 Uiso 1 1 calc GR . . . .
H13B H -0.1304 0.9104 -0.4356 0.105 Uiso 1 1 calc GR . . . .
H13C H -0.1068 0.9020 -0.3387 0.105 Uiso 1 1 calc GR . . . .
C138 C -0.0252(4) 0.93842(16) -0.3811(4) 0.0503(18) Uani 1 1 d . . . . .
H138 H -0.0070 0.9447 -0.4380 0.060 Uiso 1 1 calc R . . . .
C139 C -0.0814(4) 0.96598(18) -0.3487(4) 0.068(2) Uani 1 1 d . . . . .
H13D H -0.1022 0.9603 -0.2936 0.103 Uiso 1 1 calc GR . . . .
H13E H -0.1342 0.9699 -0.3881 0.103 Uiso 1 1 calc GR . . . .
H13F H -0.0438 0.9854 -0.3435 0.103 Uiso 1 1 calc GR . . . .
C140 C 0.1873(5) 0.95018(16) -0.4657(4) 0.063(2) Uani 1 1 d . . . . .
H14A H 0.2420 0.9399 -0.4394 0.094 Uiso 1 1 calc GR . . . .
H14B H 0.2023 0.9610 -0.5174 0.094 Uiso 1 1 calc GR . . . .
H14C H 0.1406 0.9339 -0.4790 0.094 Uiso 1 1 calc GR . . . .
C141 C 0.1516(4) 0.97448(15) -0.4056(4) 0.0471(17) Uani 1 1 d . . . . .
H141 H 0.0935 0.9832 -0.4327 0.056 Uiso 1 1 calc R . . . .
C142 C 0.2177(5) 1.00260(16) -0.3927(4) 0.066(2) Uani 1 1 d . . . . .
H14D H 0.1934 1.0181 -0.3538 0.099 Uiso 1 1 calc GR . . . .
H14E H 0.2253 1.0131 -0.4467 0.099 Uiso 1 1 calc GR . . . .
H14F H 0.2768 0.9947 -0.3692 0.099 Uiso 1 1 calc GR . . . .
C143 C 0.5150(4) 1.03291(14) 0.0843(4) 0.0398(16) Uani 1 1 d . . . . .
H143 H 0.5635 1.0188 0.1112 0.048 Uiso 1 1 calc R . . . .
C144 C 0.4552(4) 1.04488(14) 0.1537(4) 0.0422(16) Uani 1 1 d . . . . .
H144 H 0.4013 1.0567 0.1275 0.051 Uiso 1 1 calc R . . . .
C145 C 0.6246(5) 1.04517(16) -0.0255(4) 0.066(2) Uani 1 1 d . . . . .
H14G H 0.6662 1.0299 0.0038 0.099 Uiso 1 1 calc GR . . . .
H14H H 0.6598 1.0623 -0.0498 0.099 Uiso 1 1 calc GR . . . .
H14I H 0.5882 1.0341 -0.0704 0.099 Uiso 1 1 calc GR . . . .
C146 C 0.5615(4) 1.05955(14) 0.0368(4) 0.0456(17) Uani 1 1 d . . . . .
H146 H 0.5997 1.0724 0.0788 0.055 Uiso 1 1 calc R . . . .
C147 C 0.4933(5) 1.08260(16) -0.0096(4) 0.062(2) Uani 1 1 d . . . . .
H14J H 0.4522 1.0704 -0.0486 0.093 Uiso 1 1 calc GR . . . .
H14K H 0.5265 1.0984 -0.0409 0.093 Uiso 1 1 calc GR . . . .
H14L H 0.4577 1.0936 0.0314 0.093 Uiso 1 1 calc GR . . . .
C148 C 0.6013(5) 1.05276(18) 0.2527(4) 0.072(2) Uani 1 1 d . . . . .
H14M H 0.5912 1.0317 0.2779 0.108 Uiso 1 1 calc GR . . . .
H14N H 0.6295 1.0672 0.2955 0.108 Uiso 1 1 calc GR . . . .
H14O H 0.6416 1.0504 0.2068 0.108 Uiso 1 1 calc GR . . . .
C149 C 0.5089(5) 1.06695(16) 0.2179(4) 0.0550(19) Uani 1 1 d . . . . .
H149 H 0.5230 1.0871 0.1873 0.066 Uiso 1 1 calc R . . . .
C150 C 0.4505(6) 1.07651(18) 0.2877(4) 0.086(3) Uani 1 1 d . . . . .
H15A H 0.3929 1.0854 0.2636 0.129 Uiso 1 1 calc GR . . . .
H15B H 0.4824 1.0927 0.3232 0.129 Uiso 1 1 calc GR . . . .
H15C H 0.4382 1.0576 0.3217 0.129 Uiso 1 1 calc GR . . . .
C151 C 0.4321(4) 0.83879(13) 0.4347(3) 0.0366(15) Uani 1 1 d . . . . .
H151 H 0.3689 0.8309 0.4416 0.044 Uiso 1 1 calc R . . . .
C152 C 0.4405(4) 0.87322(13) 0.4691(3) 0.0369(15) Uani 1 1 d . . . . .
H152 H 0.5015 0.8819 0.4569 0.044 Uiso 1 1 calc R . . . .
C153 C 0.5988(4) 0.82344(17) 0.4694(4) 0.066(2) Uani 1 1 d . . . . .
H15D H 0.6105 0.8242 0.4098 0.099 Uiso 1 1 calc GR . . . .
H15E H 0.6377 0.8071 0.4977 0.099 Uiso 1 1 calc GR . . . .
H15F H 0.6123 0.8444 0.4952 0.099 Uiso 1 1 calc GR . . . .
C154 C 0.4997(5) 0.81508(14) 0.4782(4) 0.0490(17) Uani 1 1 d . . . . .
H154 H 0.4899 0.8159 0.5395 0.059 Uiso 1 1 calc R . . . .
C155 C 0.4768(5) 0.78094(15) 0.4487(4) 0.061(2) Uani 1 1 d . . . . .
H15G H 0.4119 0.7768 0.4535 0.092 Uiso 1 1 calc GR . . . .
H15H H 0.5128 0.7656 0.4837 0.092 Uiso 1 1 calc GR . . . .
H15I H 0.4912 0.7785 0.3900 0.092 Uiso 1 1 calc GR . . . .
C156 C 0.4474(4) 0.90980(14) 0.5935(4) 0.0524(18) Uani 1 1 d . . . . .
H15J H 0.5067 0.9170 0.5764 0.079 Uiso 1 1 calc GR . . . .
H15K H 0.4472 0.9107 0.6549 0.079 Uiso 1 1 calc GR . . . .
H15L H 0.3995 0.9238 0.5684 0.079 Uiso 1 1 calc GR . . . .
C157 C 0.4303(4) 0.87567(14) 0.5641(3) 0.0374(15) Uani 1 1 d . . . . .
H157 H 0.4786 0.8619 0.5929 0.045 Uiso 1 1 calc R . . . .
C158 C 0.3389(4) 0.86366(15) 0.5906(4) 0.0500(18) Uani 1 1 d . . . . .
H15M H 0.2896 0.8752 0.5592 0.075 Uiso 1 1 calc GR . . . .
H15N H 0.3350 0.8673 0.6509 0.075 Uiso 1 1 calc GR . . . .
H15O H 0.3332 0.8407 0.5787 0.075 Uiso 1 1 calc GR . . . .
C159 C 0.6297(4) 0.85356(16) -0.1559(4) 0.0450(16) Uani 1 1 d . . . . .
H159 H 0.5859 0.8408 -0.1931 0.054 Uiso 1 1 calc R . . . .
C160 C 0.6504(5) 0.83459(16) -0.0737(4) 0.0554(19) Uani 1 1 d . . . . .
H160 H 0.6929 0.8474 -0.0352 0.067 Uiso 1 1 calc R . . . .
C161 C 0.7835(5) 0.88220(19) -0.1565(4) 0.073(2) Uani 1 1 d . . . . .
H16A H 0.7560 0.9028 -0.1435 0.109 Uiso 1 1 calc GR . . . .
H16B H 0.8350 0.8858 -0.1911 0.109 Uiso 1 1 calc GR . . . .
H16C H 0.8050 0.8715 -0.1042 0.109 Uiso 1 1 calc GR . . . .
C162 C 0.7126(4) 0.86104(17) -0.2047(4) 0.0555(19) Uani 1 1 d . . . . .
H162 H 0.7427 0.8402 -0.2162 0.067 Uiso 1 1 calc R . . . .
C163 C 0.6821(5) 0.87623(18) -0.2906(4) 0.066(2) Uani 1 1 d . . . . .
H16D H 0.6352 0.8628 -0.3195 0.098 Uiso 1 1 calc GR . . . .
H16E H 0.7345 0.8779 -0.3250 0.098 Uiso 1 1 calc GR . . . .
H16F H 0.6573 0.8977 -0.2818 0.098 Uiso 1 1 calc GR . . . .
C164 C 0.6929(6) 0.7819(2) -0.0044(5) 0.093(3) Uani 1 1 d . . . . .
H16G H 0.7281 0.7936 0.0400 0.139 Uiso 1 1 calc GR . . . .
H16H H 0.7205 0.7609 -0.0121 0.139 Uiso 1 1 calc GR . . . .
H16I H 0.6302 0.7792 0.0114 0.139 Uiso 1 1 calc GR . . . .
C165 C 0.6924(5) 0.80089(18) -0.0865(4) 0.070(2) Uani 1 1 d . . . . .
H165 H 0.7569 0.8039 -0.1007 0.084 Uiso 1 1 calc R . . . .
C166 C 0.6436(6) 0.78119(18) -0.1559(5) 0.080(2) Uani 1 1 d . . . . .
H16J H 0.5795 0.7787 -0.1444 0.120 Uiso 1 1 calc GR . . . .
H16K H 0.6720 0.7600 -0.1582 0.120 Uiso 1 1 calc GR . . . .
H16L H 0.6477 0.7921 -0.2099 0.120 Uiso 1 1 calc GR . . . .
C167 C -0.1327(4) 0.94639(13) 0.1784(3) 0.0349(15) Uani 1 1 d . . . . .
H167 H -0.1279 0.9663 0.1441 0.042 Uiso 1 1 calc R . . . .
C168 C -0.0786(4) 0.95127(13) 0.2631(3) 0.0340(14) Uani 1 1 d . . . . .
H168 H -0.0758 0.9302 0.2930 0.041 Uiso 1 1 calc R . . . .
C169 C -0.0659(4) 0.97791(15) 0.4063(3) 0.0496(17) Uani 1 1 d . . . . .
H16M H -0.0629 0.9566 0.4322 0.074 Uiso 1 1 calc GR . . . .
H16N H -0.0955 0.9929 0.4431 0.074 Uiso 1 1 calc GR . . . .
H16O H -0.0041 0.9854 0.3980 0.074 Uiso 1 1 calc GR . . . .
C170 C -0.1207(4) 0.97605(13) 0.3211(3) 0.0388(15) Uani 1 1 d . . . . .
H170 H -0.1831 0.9683 0.3318 0.047 Uiso 1 1 calc R . . . .
C171 C -0.1307(4) 1.00964(13) 0.2821(4) 0.0475(17) Uani 1 1 d . . . . .
H17A H -0.0706 1.0178 0.2698 0.071 Uiso 1 1 calc GR . . . .
H17B H -0.1581 1.0241 0.3216 0.071 Uiso 1 1 calc GR . . . .
H17C H -0.1698 1.0085 0.2299 0.071 Uiso 1 1 calc GR . . . .
C172 C -0.2345(4) 0.93874(14) 0.1859(4) 0.0428(16) Uani 1 1 d . . . . .
H172 H -0.2619 0.9576 0.2134 0.051 Uiso 1 1 calc R . . . .
C173 C -0.2514(4) 0.90947(15) 0.2396(4) 0.0553(18) Uani 1 1 d . . . . .
H17D H -0.2215 0.8907 0.2167 0.083 Uiso 1 1 calc GR . . . .
H17E H -0.3170 0.9055 0.2394 0.083 Uiso 1 1 calc GR . . . .
H17F H -0.2265 0.9133 0.2973 0.083 Uiso 1 1 calc GR . . . .
C174 C -0.2839(4) 0.93512(18) 0.0988(4) 0.068(2) Uani 1 1 d . . . . .
H17G H -0.2719 0.9540 0.0646 0.102 Uiso 1 1 calc GR . . . .
H17H H -0.3495 0.9332 0.1045 0.102 Uiso 1 1 calc GR . . . .
H17I H -0.2620 0.9158 0.0716 0.102 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-cn4q1 2023
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
C25 N1 C61 116.3(5) . . ?
C16 N2 C62 117.7(5) . . ?
C17 N3 C78 117.3(5) . . ?
C9 N4 C77 119.4(5) . . ?
C18 N5 C45 118.2(5) . . ?
C36 N6 C46 118.8(5) . . ?
C34 N7 C70 116.4(5) . . ?
C8 N8 C69 116.5(5) . . ?
C7 N9 C37 118.3(5) . . ?
C27 N10 C41 120.9(5) . . ?
C26 N11 C54 118.3(5) . . ?
C35 N12 C53 118.8(5) . . ?
C2 C1 C7 120.6(5) . . ?
C6 C1 C2 119.5(6) . . ?
C6 C1 C7 119.9(6) . . ?
C3 C2 C1 120.9(5) . . ?
C2 C3 C4 118.9(5) . . ?
C2 C3 C8 119.7(5) . . ?
C4 C3 C8 121.3(5) . . ?
C5 C4 C3 121.1(5) . . ?
C4 C5 C6 118.9(5) . . ?
C4 C5 C9 121.6(6) . . ?
C6 C5 C9 119.2(6) . . ?
C1 C6 C5 120.7(5) . . ?
N9 C7 C1 123.1(6) . . ?
N8 C8 C3 124.0(6) . . ?
N4 C9 C5 121.2(6) . . ?
C11 C10 C15 119.3(5) . . ?
C11 C10 C16 120.3(6) . . ?
C15 C10 C16 120.3(5) . . ?
C10 C11 C12 121.0(6) . . ?
C11 C12 C13 119.2(5) . . ?
C11 C12 C17 120.0(6) . . ?
C13 C12 C17 120.8(6) . . ?
C14 C13 C12 121.1(5) . . ?
C13 C14 C15 118.2(5) . . ?
C13 C14 C18 120.4(6) . . ?
C15 C14 C18 121.4(6) . . ?
C10 C15 C14 121.1(5) . . ?
N2 C16 C10 122.7(6) . . ?
N3 C17 C12 123.3(6) . . ?
N5 C18 C14 124.1(6) . . ?
C20 C19 C25 121.8(5) . . ?
C24 C19 C20 118.7(5) . . ?
C24 C19 C25 118.9(6) . . ?
C21 C20 C19 121.2(5) . . ?
C20 C21 C22 118.8(6) . . ?
C20 C21 C26 119.5(6) . . ?
C22 C21 C26 121.5(5) . . ?
C23 C22 C21 121.8(5) . . ?
C22 C23 C24 117.5(5) . . ?
C22 C23 C27 122.1(5) . . ?
C24 C23 C27 120.2(5) . . ?
C19 C24 C23 122.0(6) . . ?
N1 C25 C19 122.9(6) . . ?
N11 C26 C21 123.4(6) . . ?
N10 C27 C23 120.0(5) . . ?
C29 C28 C33 119.0(5) . . ?
C29 C28 C34 122.4(5) . . ?
C33 C28 C34 118.6(5) . . ?
C30 C29 C28 121.0(5) . . ?
C29 C30 C31 119.0(5) . . ?
C29 C30 C35 121.1(5) . . ?
C31 C30 C35 119.8(5) . . ?
C32 C31 C30 121.3(5) . . ?
C31 C32 C33 118.5(5) . . ?
C31 C32 C36 120.8(5) . . ?
C33 C32 C36 120.6(5) . . ?
C28 C33 C32 121.1(5) . . ?
N7 C34 C28 124.7(6) . . ?
N12 C35 C30 124.0(5) . . ?
N6 C36 C32 123.2(5) . . ?
N9 C37 C38 110.2(5) . . ?
N9 C37 C41 106.6(4) . . ?
C38 C37 C41 116.1(5) . . ?
C37 C38 C39 109.5(5) . . ?
C37 C38 C40 112.0(5) . . ?
C40 C38 C39 111.9(5) . . ?
N10 C41 C37 106.6(4) . . ?
N10 C41 C42 109.2(4) . . ?
C37 C41 C42 114.4(5) . . ?
C43 C42 C41 109.8(5) . . ?
C44 C42 C41 112.8(5) . . ?
C44 C42 C43 110.1(5) . . ?
N5 C45 C46 108.5(5) . . ?
N5 C45 C47 108.6(5) . . ?
C47 C45 C46 114.5(5) . . ?
N6 C46 C45 107.5(5) . . ?
N6 C46 C51 109.1(5) . . ?
C51 C46 C45 115.0(5) . . ?
C45 C47 C48 111.8(5) . . ?
C49 C47 C45 111.5(6) . . ?
C49 C47 C48 110.3(6) . . ?
C50 C51 C46 113.6(5) . . ?
C50 C51 C52 111.0(5) . . ?
C52 C51 C46 110.2(5) . . ?
N12 C53 C54 106.6(4) . . ?
N12 C53 C56 111.1(5) . . ?
C56 C53 C54 114.1(5) . . ?
N11 C54 C53 107.7(4) . . ?
N11 C54 C59 108.0(5) . . ?
C53 C54 C59 114.5(5) . . ?
C55 C56 C53 109.4(5) . . ?
C55 C56 C57 112.0(5) . . ?
C57 C56 C53 113.0(5) . . ?
C58 C59 C54 110.1(5) . . ?
C60 C59 C54 112.2(5) . . ?
C60 C59 C58 110.5(5) . . ?
N1 C61 C62 108.6(5) . . ?
N1 C61 C64 108.5(5) . . ?
C64 C61 C62 114.4(5) . . ?
N2 C62 C61 107.6(5) . . ?
N2 C62 C67 108.7(5) . . ?
C61 C62 C67 112.7(5) . . ?
C61 C64 C65 109.2(6) . . ?
C63 C64 C61 113.8(6) . . ?
C63 C64 C65 108.9(7) . . ?
C66 C67 C62 109.7(5) . . ?
C68 C67 C62 113.6(5) . . ?
C68 C67 C66 111.2(5) . . ?
N8 C69 C70 108.4(4) . . ?
N8 C69 C72 107.5(5) . . ?
C70 C69 C72 113.3(5) . . ?
N7 C70 C69 108.1(5) . . ?
N7 C70 C75 109.1(5) . . ?
C69 C70 C75 113.7(5) . . ?
C71 C72 C69 113.7(5) . . ?
C71 C72 C73 111.2(5) . . ?
C73 C72 C69 110.2(5) . . ?
C74 C75 C70 112.2(5) . . ?
C74 C75 C76 111.8(6) . . ?
C76 C75 C70 111.4(5) . . ?
N4 C77 C78 106.4(5) . . ?
N4 C77 C80 108.3(5) . . ?
C80 C77 C78 116.0(5) . . ?
N3 C78 C77 106.6(5) . . ?
N3 C78 C83 110.2(5) . . ?
C77 C78 C83 114.7(5) . . ?
C77 C80 C79 113.3(5) . . ?
C77 C80 C81 110.2(5) . . ?
C81 C80 C79 111.1(6) . . ?
C82 C83 C78 113.9(5) . . ?
C82 C83 C84 110.2(5) . . ?
C84 C83 C78 110.4(5) . . ?
C119 N13 C122 116.9(5) . . ?
C101 N14 C121 119.0(5) . . ?
C100 N15 C135 118.4(5) . . ?
C110 N16 C136 118.5(5) . . ?
C111 N17 C143 116.6(5) . . ?
C92 N18 C144 118.6(5) . . ?
C109 N19 C159 118.1(5) . . ?
C118 N20 C160 120.5(6) . . ?
C93 N21 C152 117.4(5) . . ?
C120 N22 C151 117.2(5) . . ?
C91 N23 C168 117.0(5) . . ?
C102 N24 C167 117.3(5) . . ?
C86 C85 C91 123.7(5) . . ?
C90 C85 C86 117.7(5) . . ?
C90 C85 C91 118.5(5) . . ?
C87 C86 C85 120.8(5) . . ?
C86 C87 C92 120.8(5) . . ?
C88 C87 C86 119.8(5) . . ?
C88 C87 C92 119.4(5) . . ?
C87 C88 C89 121.5(5) . . ?
C88 C89 C90 117.7(5) . . ?
C88 C89 C93 121.2(5) . . ?
C90 C89 C93 121.1(5) . . ?
C85 C90 C89 122.6(5) . . ?
N23 C91 C85 125.5(5) . . ?
N18 C92 C87 121.9(6) . . ?
N21 C93 C89 123.4(5) . . ?
C95 C94 C99 119.9(5) . . ?
C95 C94 C100 119.3(6) . . ?
C99 C94 C100 120.8(6) . . ?
C94 C95 C96 120.3(5) . . ?
C95 C96 C101 120.2(5) . . ?
C97 C96 C95 118.9(5) . . ?
C97 C96 C101 120.9(5) . . ?
C96 C97 C98 121.3(5) . . ?
C97 C98 C102 122.3(5) . . ?
C99 C98 C97 118.8(5) . . ?
C99 C98 C102 118.9(5) . . ?
C98 C99 C94 120.9(6) . . ?
N15 C100 C94 121.4(6) . . ?
N14 C101 C96 123.4(6) . . ?
N24 C102 C98 123.8(5) . . ?
C104 C103 C109 120.9(6) . . ?
C108 C103 C104 118.2(6) . . ?
C108 C103 C109 120.8(6) . . ?
C103 C104 C105 120.8(6) . . ?
C104 C105 C110 120.5(6) . . ?
C106 C105 C104 119.1(6) . . ?
C106 C105 C110 120.2(6) . . ?
C105 C106 C107 121.6(6) . . ?
C106 C107 C111 122.9(6) . . ?
C108 C107 C106 118.2(5) . . ?
C108 C107 C111 118.8(6) . . ?
C107 C108 C103 122.1(6) . . ?
N19 C109 C103 121.3(6) . . ?
N16 C110 C105 123.0(6) . . ?
N17 C111 C107 123.1(6) . . ?
C113 C112 C117 118.2(6) . . ?
C113 C112 C118 119.0(6) . . ?
C117 C112 C118 122.5(6) . . ?
C114 C113 C112 122.9(6) . . ?
C113 C114 C115 117.7(6) . . ?
C113 C114 C119 119.0(5) . . ?
C115 C114 C119 122.7(6) . . ?
C116 C115 C114 121.5(6) . . ?
C115 C116 C117 118.7(5) . . ?
C115 C116 C120 118.9(6) . . ?
C117 C116 C120 122.2(6) . . ?
C112 C117 C116 121.0(6) . . ?
N20 C118 C112 119.3(6) . . ?
N13 C119 C114 124.5(6) . . ?
N22 C120 C116 123.6(6) . . ?
N14 C121 C122 105.9(5) . . ?
N14 C121 C124 110.3(5) . . ?
C122 C121 C124 113.7(5) . . ?
N13 C122 C121 109.1(5) . . ?
N13 C122 C127 106.9(5) . . ?
C121 C122 C127 116.2(5) . . ?
C123 C124 C121 113.0(6) . . ?
C125 C124 C121 109.1(5) . . ?
C125 C124 C123 112.3(6) . . ?
C126 C127 C122 110.1(5) . . ?
C126 C127 C128 110.2(5) . . ?
C128 C127 C122 112.3(5) . . ?
N15 C135 C136 107.0(4) . . ?
N15 C135 C138 109.0(5) . . ?
C136 C135 C138 114.4(5) . . ?
N16 C136 C135 107.2(4) . . ?
N16 C136 C141 109.2(5) . . ?
C135 C136 C141 114.5(5) . . ?
C137 C138 C135 109.8(5) . . ?
C139 C138 C135 113.1(5) . . ?
C139 C138 C137 111.9(6) . . ?
C140 C141 C136 113.8(5) . . ?
C140 C141 C142 110.6(5) . . ?
C142 C141 C136 110.5(5) . . ?
N17 C143 C144 108.3(5) . . ?
N17 C143 C146 109.7(5) . . ?
C146 C143 C144 114.6(5) . . ?
N18 C144 C143 107.4(5) . . ?
N18 C144 C149 108.4(5) . . ?
C143 C144 C149 112.0(5) . . ?
C143 C146 C147 113.0(5) . . ?
C145 C146 C143 110.5(5) . . ?
C145 C146 C147 109.8(5) . . ?
C148 C149 C144 113.9(5) . . ?
C150 C149 C144 110.7(6) . . ?
C150 C149 C148 111.6(6) . . ?
N22 C151 C152 108.1(4) . . ?
N22 C151 C154 108.9(5) . . ?
C154 C151 C152 113.9(5) . . ?
N21 C152 C151 107.9(4) . . ?
N21 C152 C157 109.1(5) . . ?
C157 C152 C151 113.8(5) . . ?
C153 C154 C151 114.1(5) . . ?
C153 C154 C155 112.2(6) . . ?
C155 C154 C151 109.8(5) . . ?
C156 C157 C152 110.0(5) . . ?
C156 C157 C158 110.8(5) . . ?
C158 C157 C152 113.6(5) . . ?
N19 C159 C160 107.5(5) . . ?
N19 C159 C162 109.6(5) . . ?
C162 C159 C160 114.9(5) . . ?
N20 C160 C159 107.3(5) . . ?
N20 C160 C165 108.4(6) . . ?
C159 C160 C165 114.1(5) . . ?
C159 C162 C161 113.8(5) . . ?
C159 C162 C163 110.1(5) . . ?
C161 C162 C163 110.7(6) . . ?
C164 C165 C160 109.4(6) . . ?
C166 C165 C160 114.3(6) . . ?
C166 C165 C164 108.6(7) . . ?
N24 C167 C168 108.7(4) . . ?
N24 C167 C172 108.0(4) . . ?
C168 C167 C172 114.0(5) . . ?
N23 C168 C167 108.7(4) . . ?
N23 C168 C170 110.2(4) . . ?
C167 C168 C170 114.3(4) . . ?
C169 C170 C168 110.9(5) . . ?
C169 C170 C171 110.1(5) . . ?
C171 C170 C168 113.4(4) . . ?
C173 C172 C167 114.0(5) . . ?
C173 C172 C174 110.3(5) . . ?
C174 C172 C167 110.7(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C25 1.265(7) . ?
N1 C61 1.462(7) . ?
N2 C16 1.274(7) . ?
N2 C62 1.463(7) . ?
N3 C17 1.261(7) . ?
N3 C78 1.460(7) . ?
N4 C9 1.271(7) . ?
N4 C77 1.464(7) . ?
N5 C18 1.262(7) . ?
N5 C45 1.456(7) . ?
N6 C36 1.260(7) . ?
N6 C46 1.472(7) . ?
N7 C34 1.269(7) . ?
N7 C70 1.480(7) . ?
N8 C8 1.267(7) . ?
N8 C69 1.470(7) . ?
N9 C7 1.270(7) . ?
N9 C37 1.478(7) . ?
N10 C27 1.256(7) . ?
N10 C41 1.462(7) . ?
N11 C26 1.259(7) . ?
N11 C54 1.464(7) . ?
N12 C35 1.261(7) . ?
N12 C53 1.472(7) . ?
C1 C2 1.395(8) . ?
C1 C6 1.377(7) . ?
C1 C7 1.467(8) . ?
C2 C3 1.385(7) . ?
C3 C4 1.401(7) . ?
C3 C8 1.480(8) . ?
C4 C5 1.381(8) . ?
C5 C6 1.406(8) . ?
C5 C9 1.474(8) . ?
C10 C11 1.384(8) . ?
C10 C15 1.388(8) . ?
C10 C16 1.492(8) . ?
C11 C12 1.383(8) . ?
C12 C13 1.397(8) . ?
C12 C17 1.480(8) . ?
C13 C14 1.392(8) . ?
C14 C15 1.403(8) . ?
C14 C18 1.468(8) . ?
C19 C20 1.395(8) . ?
C19 C24 1.380(8) . ?
C19 C25 1.469(8) . ?
C20 C21 1.382(8) . ?
C21 C22 1.395(8) . ?
C21 C26 1.470(8) . ?
C22 C23 1.391(8) . ?
C23 C24 1.402(8) . ?
C23 C27 1.458(8) . ?
C28 C29 1.391(7) . ?
C28 C33 1.393(8) . ?
C28 C34 1.486(8) . ?
C29 C30 1.382(7) . ?
C30 C31 1.406(8) . ?
C30 C35 1.482(8) . ?
C31 C32 1.379(7) . ?
C32 C33 1.404(7) . ?
C32 C36 1.470(8) . ?
C37 C38 1.514(8) . ?
C37 C41 1.533(7) . ?
C38 C39 1.539(8) . ?
C38 C40 1.521(9) . ?
C41 C42 1.535(8) . ?
C42 C43 1.532(8) . ?
C42 C44 1.523(8) . ?
C45 C46 1.547(8) . ?
C45 C47 1.535(8) . ?
C46 C51 1.544(8) . ?
C47 C48 1.542(9) . ?
C47 C49 1.527(9) . ?
C50 C51 1.519(8) . ?
C51 C52 1.522(9) . ?
C53 C54 1.536(8) . ?
C53 C56 1.529(8) . ?
C54 C59 1.545(8) . ?
C55 C56 1.521(8) . ?
C56 C57 1.524(8) . ?
C58 C59 1.537(8) . ?
C59 C60 1.532(8) . ?
C61 C62 1.542(8) . ?
C61 C64 1.534(9) . ?
C62 C67 1.549(8) . ?
C63 C64 1.517(10) . ?
C64 C65 1.545(9) . ?
C66 C67 1.527(8) . ?
C67 C68 1.516(8) . ?
C69 C70 1.535(8) . ?
C69 C72 1.553(8) . ?
C70 C75 1.545(8) . ?
C71 C72 1.518(8) . ?
C72 C73 1.529(8) . ?
C74 C75 1.517(9) . ?
C75 C76 1.519(9) . ?
C77 C78 1.540(8) . ?
C77 C80 1.527(8) . ?
C78 C83 1.544(8) . ?
C79 C80 1.539(9) . ?
C80 C81 1.530(9) . ?
C82 C83 1.527(8) . ?
C83 C84 1.527(8) . ?
N13 C119 1.243(7) . ?
N13 C122 1.464(7) . ?
N14 C101 1.264(7) . ?
N14 C121 1.467(7) . ?
N15 C100 1.266(7) . ?
N15 C135 1.470(7) . ?
N16 C110 1.267(7) . ?
N16 C136 1.448(7) . ?
N17 C111 1.266(7) . ?
N17 C143 1.457(7) . ?
N18 C92 1.262(7) . ?
N18 C144 1.465(7) . ?
N19 C109 1.270(7) . ?
N19 C159 1.458(7) . ?
N20 C118 1.268(7) . ?
N20 C160 1.450(8) . ?
N21 C93 1.257(7) . ?
N21 C152 1.475(7) . ?
N22 C120 1.267(7) . ?
N22 C151 1.469(7) . ?
N23 C91 1.265(7) . ?
N23 C168 1.474(7) . ?
N24 C102 1.263(7) . ?
N24 C167 1.474(7) . ?
C85 C86 1.408(7) . ?
C85 C90 1.389(7) . ?
C85 C91 1.465(8) . ?
C86 C87 1.386(7) . ?
C87 C88 1.381(7) . ?
C87 C92 1.486(8) . ?
C88 C89 1.395(7) . ?
C89 C90 1.395(7) . ?
C89 C93 1.476(8) . ?
C94 C95 1.380(8) . ?
C94 C99 1.393(8) . ?
C94 C100 1.497(8) . ?
C95 C96 1.411(8) . ?
C96 C97 1.388(7) . ?
C96 C101 1.470(8) . ?
C97 C98 1.397(8) . ?
C98 C99 1.389(8) . ?
C98 C102 1.479(8) . ?
C103 C104 1.395(8) . ?
C103 C108 1.389(8) . ?
C103 C109 1.471(8) . ?
C104 C105 1.401(8) . ?
C105 C106 1.377(8) . ?
C105 C110 1.472(8) . ?
C106 C107 1.391(8) . ?
C107 C108 1.389(8) . ?
C107 C111 1.459(8) . ?
C112 C113 1.382(8) . ?
C112 C117 1.391(8) . ?
C112 C118 1.471(8) . ?
C113 C114 1.376(8) . ?
C114 C115 1.401(8) . ?
C114 C119 1.470(8) . ?
C115 C116 1.384(8) . ?
C116 C117 1.399(8) . ?
C116 C120 1.476(8) . ?
C121 C122 1.531(8) . ?
C121 C124 1.533(8) . ?
C122 C127 1.547(8) . ?
C123 C124 1.525(9) . ?
C124 C125 1.511(9) . ?
C126 C127 1.528(8) . ?
C127 C128 1.535(8) . ?
C135 C136 1.529(8) . ?
C135 C138 1.539(8) . ?
C136 C141 1.550(8) . ?
C137 C138 1.537(9) . ?
C138 C139 1.527(8) . ?
C140 C141 1.513(8) . ?
C141 C142 1.529(9) . ?
C143 C144 1.545(8) . ?
C143 C146 1.533(8) . ?
C144 C149 1.553(8) . ?
C145 C146 1.531(8) . ?
C146 C147 1.541(9) . ?
C148 C149 1.551(9) . ?
C149 C150 1.508(9) . ?
C151 C152 1.539(7) . ?
C151 C154 1.534(8) . ?
C152 C157 1.537(8) . ?
C153 C154 1.518(9) . ?
C154 C155 1.529(8) . ?
C156 C157 1.514(8) . ?
C157 C158 1.524(8) . ?
C159 C160 1.544(8) . ?
C159 C162 1.525(8) . ?
C160 C165 1.555(9) . ?
C161 C162 1.533(9) . ?
C162 C163 1.548(9) . ?
C164 C165 1.529(9) . ?
C165 C166 1.519(10) . ?
C167 C168 1.533(7) . ?
C167 C172 1.545(8) . ?
C168 C170 1.546(7) . ?
C169 C170 1.534(8) . ?
C170 C171 1.536(8) . ?
C172 C173 1.522(8) . ?
C172 C174 1.530(8) . ?
