#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:18:45 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267024 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/83/7128364.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_7128364
loop_
_publ_author_name
'He, Donglin'
'Clowes, Rob'
'Little, Marc A.'
'Liu, Ming'
'Cooper, Andrew I.'
_publ_section_title
;
 Creating porosity in a trianglimine macrocycle by heterochiral pairing.
;
_journal_issue                   50
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6141
_journal_page_last               6144
_journal_paper_doi               10.1039/d1cc01650d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '2(C42 H48 N6), 3(C8 H10), 0.1(H2 O)'
_chemical_formula_sum            'C108 H126.2 N12 O0.1'
_chemical_formula_weight         1594.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-27 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.221(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.9687(5)
_cell_length_b                   22.3149(3)
_cell_length_c                   14.6297(2)
_cell_measurement_reflns_used    41292
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.6900
_cell_measurement_theta_min      1.9550
_cell_volume                     9524.3(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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  15.00   1.00   20.00    --  -20.00 -68.00   0.00  125
  2  ω   -110.00  15.00   1.00   20.00    --  -20.00 -68.00 120.00  125
  3  ω   -110.00  15.00   1.00   20.00    --  -20.00 -68.00 240.00  125
  4  ω   -110.00  15.00   1.00   20.00    --  -20.00 -30.00  90.00  125
  5  ω   -110.00  15.00   1.00   20.00    --  -20.00 -30.00 210.00  125
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0242852000
_diffrn_orient_matrix_UB_12      -0.0017650000
_diffrn_orient_matrix_UB_13      -0.0113041000
_diffrn_orient_matrix_UB_21      -0.0010336000
_diffrn_orient_matrix_UB_22      0.0238494000
_diffrn_orient_matrix_UB_23      -0.0324595000
_diffrn_orient_matrix_UB_31      0.0008614000
_diffrn_orient_matrix_UB_32      -0.0209375000
_diffrn_orient_matrix_UB_33      -0.0360160000
_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  0.0762
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            133758
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         1.825
_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    0.065
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86472
_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    1.112
_exptl_crystal_description       plate
_exptl_crystal_F_000             3436
_exptl_crystal_size_max          0.448
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1147
_refine_ls_number_reflns         19494
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0668
_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)+(0.0434P)²+7.2918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13778
_reflns_number_total             19494
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01650d2.cif
_cod_data_source_block           3mX_2_1-rac_100K_publ
_cod_depositor_comments
'Adding full bibliography for 7128359--7128364.cif.'
_cod_original_formula_sum        'C108 H126.20 N12 O0.10'
_cod_database_code               7128364
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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   0.994
_shelx_estimated_absorpt_t_min   0.971
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C102-C101 = C115-C114 = C116-C110 = C108-C104
 1.49 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C107) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(C108) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C101, C108, C104, C105, C103, C106, C102, C107
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C115, C114, C109, C113, C110, C112, C111, C116
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C108)=Sof(H10C)=Sof(H10D)=Sof(H10E)=Sof(C102)=Sof(C107)=Sof(H107)=
 Sof(C106)=Sof(H106)=Sof(C105)=Sof(H105)=Sof(C104)=Sof(C103)=Sof(H103)=
 Sof(C101)=Sof(H10F)=Sof(H10G)=Sof(H10H)=1-FVAR(1)
 Sof(C114)=Sof(C109)=Sof(H109)=Sof(C110)=Sof(C111)=Sof(H111)=Sof(C112)=
 Sof(H112)=Sof(C113)=Sof(H113)=Sof(C115)=Sof(H11C)=Sof(H11D)=Sof(H11E)=
 Sof(C116)=Sof(H11F)=Sof(H11G)=Sof(H11H)=FVAR(1)
 Fixed Sof: O1(0.1)
6.a Ternary CH refined with riding coordinates:
 C43(H43), C37(H37), C48(H48), C42(H42), C62(H62), C75(H75), C14(H14), C9(H9),
 C57(H57), C28(H28), C71(H71), C23(H23)
6.b Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C41(H41A,H41B), C44(H44A,H44B), C39(H39A,H39B), C45(H45A,
 H45B), C38(H38A,H38B), C46(H46A,H46B), C40(H40A,H40B), C13(H13A,H13B),
 C61(H61A,H61B), C76(H76A,H76B), C27(H27A,H27B), C10(H10A,H10B), C12(H12A,H12B),
  C58(H58A,H58B), C11(H11A,H11B), C74(H74A,H74B), C60(H60A,H60B), C24(H24A,
 H24B), C72(H72A,H72B), C26(H26A,H26B), C59(H59A,H59B), C73(H73A,H73B),
 C25(H25A,H25B)
6.c Aromatic/amide H refined with riding coordinates:
 C84(H84), C29(H29), C81(H81), C36(H36), C31(H31), C79(H79), C33(H33), C2(H2),
 C83(H83), C35(H35), C7(H7), C77(H77), C15(H15), C8(H8), C17(H17), C4(H4),
 C82(H82), C63(H63), C56(H56), C55(H55), C51(H51), C70(H70), C49(H49), C5(H5),
 C21(H21), C34(H34), C53(H53), C52(H52), C6(H6), C20(H20), C95(H95), C22(H22),
 C19(H19), C65(H65), C98(H98), C69(H69), C68(H68), C87(H87), C67(H67),
 C100(H100), C99(H99), C89(H89), C91(H91), C90(H90), C109(H109), C111(H111),
 C112(H112), C113(H113), C107(H107), C106(H106), C105(H105), C103(H103)
6.d Fitted hexagon refined as free rotating group:
 C114(C109,C110,C111,C112,C113), C102(C107,C106,C105,C104,C103)
6.e Idealised Me refined as rotating group:
 C97(H97A,H97B,H97C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C85(H85A,H85B,
 H85C), C115(H11C,H11D,H11E), C116(H11F,H11G,H11H), C108(H10C,H10D,H10E),
 C101(H10F,H10G,H10H)
;
_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 1.315
_oxdiff_exptl_absorpt_empirical_full_min 0.754
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'
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
N7 N 0.89992(6) 0.40192(8) 0.96365(12) 0.0284(4) Uani 1 1 d . . . . .
N8 N 0.93108(6) 0.33474(8) 0.81756(12) 0.0283(4) Uani 1 1 d . . . . .
N6 N 0.59977(6) 0.60073(8) 1.04678(12) 0.0283(4) Uani 1 1 d . . . . .
N5 N 0.56873(6) 0.67189(8) 0.87411(12) 0.0292(4) Uani 1 1 d . . . . .
N9 N 0.87990(7) 0.45501(8) 0.40311(13) 0.0315(4) Uani 1 1 d . . . . .
N2 N 0.69411(6) 0.28345(8) 0.93066(13) 0.0311(4) Uani 1 1 d . . . . .
N11 N 0.80871(6) 0.71798(8) 0.72735(13) 0.0290(4) Uani 1 1 d . . . . .
N4 N 0.61628(7) 0.53997(8) 0.51438(12) 0.0302(4) Uani 1 1 d . . . . .
N1 N 0.67437(7) 0.32927(8) 1.10211(13) 0.0321(4) Uani 1 1 d . . . . .
N3 N 0.63640(7) 0.41255(8) 0.52256(13) 0.0324(4) Uani 1 1 d . . . . .
N12 N 0.82815(7) 0.67457(8) 0.91932(13) 0.0337(5) Uani 1 1 d . . . . .
N10 N 0.86133(7) 0.58094(9) 0.37617(13) 0.0363(5) Uani 1 1 d . . . . .
C32 C 0.55617(8) 0.62167(9) 0.72373(15) 0.0270(5) Uani 1 1 d . . . . .
C84 C 0.91409(8) 0.36020(9) 0.73995(15) 0.0261(5) Uani 1 1 d . . . . .
H84 H 0.881717 0.364278 0.721448 0.031 Uiso 1 1 calc R . . . .
C30 C 0.55145(8) 0.57261(9) 0.57385(14) 0.0269(5) Uani 1 1 d . . . . .
C80 C 0.94187(8) 0.38386(9) 0.67679(14) 0.0256(5) Uani 1 1 d . . . . .
C78 C 0.94539(8) 0.42925(9) 0.52787(15) 0.0264(5) Uani 1 1 d . . . . .
C3 C 0.62403(8) 0.41349(10) 1.09635(14) 0.0278(5) Uani 1 1 d . . . . .
C29 C 0.57346(8) 0.54308(9) 0.50516(14) 0.0273(5) Uani 1 1 d . . . . .
H29 H 0.554311 0.525473 0.451058 0.033 Uiso 1 1 calc R . . . .
C81 C 0.98975(8) 0.38164(10) 0.70109(15) 0.0295(5) Uani 1 1 d . . . . .
H81 H 1.004936 0.365183 0.759871 0.035 Uiso 1 1 calc R . . . .
C36 C 0.58487(8) 0.64431(9) 0.81284(15) 0.0263(5) Uani 1 1 d . . . . .
H36 H 0.617033 0.637920 0.824965 0.032 Uiso 1 1 calc R . . . .
C43 C 0.89895(8) 0.31070(9) 0.87052(15) 0.0264(5) Uani 1 1 d . . . . .
H43 H 0.866999 0.321779 0.837459 0.032 Uiso 1 1 calc R . . . .
C31 C 0.57727(8) 0.59321(9) 0.66020(14) 0.0262(5) Uani 1 1 d . . . . .
H31 H 0.609563 0.587706 0.675604 0.031 Uiso 1 1 calc R . . . .
C79 C 0.91988(8) 0.40804(9) 0.59059(15) 0.0275(5) Uani 1 1 d . . . . .
H79 H 0.887371 0.410209 0.574039 0.033 Uiso 1 1 calc R . . . .
C33 C 0.50879(8) 0.62876(10) 0.70155(15) 0.0304(5) Uani 1 1 d . . . . .
H33 H 0.494250 0.648292 0.744626 0.036 Uiso 1 1 calc R . . . .
C2 C 0.61808(8) 0.47482(10) 1.08105(14) 0.0278(5) Uani 1 1 d . . . . .
H2 H 0.642783 0.498451 1.070459 0.033 Uiso 1 1 calc R . . . .
C83 C 0.99277(8) 0.42624(9) 0.55335(15) 0.0288(5) Uani 1 1 d . . . . .
H83 H 1.010230 0.440084 0.510948 0.035 Uiso 1 1 calc R . . . .
C35 C 0.50413(8) 0.57986(10) 0.55337(15) 0.0295(5) Uani 1 1 d . . . . .
H35 H 0.486244 0.565748 0.495175 0.035 Uiso 1 1 calc R . . . .
C7 C 0.56961(8) 0.56731(10) 1.06840(15) 0.0283(5) Uani 1 1 d . . . . .
H7 H 0.541941 0.584906 1.076715 0.034 Uiso 1 1 calc R . . . .
C16 C 0.63352(8) 0.28613(10) 0.78932(15) 0.0284(5) Uani 1 1 d . . . . .
C77 C 0.92286(8) 0.45424(9) 0.43509(15) 0.0281(5) Uani 1 1 d . . . . .
H77 H 0.941744 0.470669 0.397349 0.034 Uiso 1 1 calc R . . . .
C15 C 0.65627(8) 0.26365(10) 0.88298(16) 0.0299(5) Uani 1 1 d . . . . .
H15 H 0.641695 0.232383 0.909295 0.036 Uiso 1 1 calc R . . . .
C18 C 0.63003(8) 0.35209(10) 0.65592(15) 0.0303(5) Uani 1 1 d . . . . .
C37 C 0.60149(8) 0.69406(10) 0.95779(15) 0.0278(5) Uani 1 1 d . . . . .
H37 H 0.633292 0.683021 0.953554 0.033 Uiso 1 1 calc R . . . .
C8 C 0.66832(8) 0.38552(10) 1.09442(15) 0.0297(5) Uani 1 1 d . . . . .
H8 H 0.693073 0.410288 1.087219 0.036 Uiso 1 1 calc R . . . .
C48 C 0.90931(8) 0.33750(9) 0.96949(15) 0.0272(5) Uani 1 1 d . . . . .
H48 H 0.942202 0.330438 1.000850 0.033 Uiso 1 1 calc R . . . .
C1 C 0.57592(8) 0.50202(10) 1.08113(14) 0.0278(5) Uani 1 1 d . . . . .
C96 C 0.52034(8) 0.32749(10) 0.85245(15) 0.0291(5) Uani 1 1 d . . . . .
C17 C 0.65244(8) 0.33203(10) 0.74438(15) 0.0301(5) Uani 1 1 d . . . . .
H17 H 0.680853 0.349536 0.774823 0.036 Uiso 1 1 calc R . . . .
C64 C 0.86893(8) 0.71218(10) 0.64259(15) 0.0301(5) Uani 1 1 d . . . . .
C66 C 0.86984(8) 0.64461(10) 0.51317(16) 0.0331(5) Uani 1 1 d . . . . .
C4 C 0.58710(8) 0.37893(10) 1.11008(15) 0.0318(5) Uani 1 1 d . . . . .
H4 H 0.590916 0.337010 1.120301 0.038 Uiso 1 1 calc R . . . .
C42 C 0.59116(8) 0.66577(9) 1.04584(15) 0.0271(5) Uani 1 1 d . . . . .
H42 H 0.558355 0.673158 1.046782 0.033 Uiso 1 1 calc R . . . .
C50 C 0.92417(8) 0.50202(10) 1.01290(15) 0.0294(5) Uani 1 1 d . . . . .
C82 C 1.01524(8) 0.40318(10) 0.64029(16) 0.0306(5) Uani 1 1 d . . . . .
H82 H 1.047778 0.402270 0.657673 0.037 Uiso 1 1 calc R . . . .
C54 C 0.87678(8) 0.59040(10) 0.97253(14) 0.0285(5) Uani 1 1 d . . . . .
C63 C 0.84660(8) 0.73689(10) 0.71446(15) 0.0303(5) Uani 1 1 d . . . . .
H63 H 0.861438 0.768629 0.753004 0.036 Uiso 1 1 calc R . . . .
C56 C 0.83297(8) 0.61836(10) 0.92511(15) 0.0309(5) Uani 1 1 d . . . . .
H56 H 0.807698 0.593404 0.898192 0.037 Uiso 1 1 calc R . . . .
C55 C 0.88222(8) 0.52849(10) 0.97099(15) 0.0282(5) Uani 1 1 d . . . . .
H55 H 0.857172 0.503999 0.941169 0.034 Uiso 1 1 calc R . . . .
C47 C 0.87833(8) 0.30880(10) 1.02762(16) 0.0303(5) Uani 1 1 d . . . . .
H47A H 0.886024 0.325388 1.092082 0.036 Uiso 1 1 calc R . . . .
H47B H 0.845929 0.318696 0.999144 0.036 Uiso 1 1 calc R . . . .
C41 C 0.62214(8) 0.69235(10) 1.13431(15) 0.0308(5) Uani 1 1 d . . . . .
H41A H 0.614219 0.674423 1.190449 0.037 Uiso 1 1 calc R . . . .
H41B H 0.654453 0.682206 1.135768 0.037 Uiso 1 1 calc R . . . .
C62 C 0.79091(8) 0.74653(10) 0.80155(16) 0.0292(5) Uani 1 1 d . . . . .
H62 H 0.813604 0.776751 0.834521 0.035 Uiso 1 1 calc R . . . .
C51 C 0.96068(8) 0.53814(10) 1.05673(15) 0.0309(5) Uani 1 1 d . . . . .
H51 H 0.989067 0.520432 1.086857 0.037 Uiso 1 1 calc R . . . .
C44 C 0.90327(8) 0.24229(10) 0.87352(16) 0.0312(5) Uani 1 1 d . . . . .
H44A H 0.894127 0.226217 0.808858 0.037 Uiso 1 1 calc R . . . .
H44B H 0.935662 0.231138 0.899487 0.037 Uiso 1 1 calc R . . . .
C75 C 0.86378(8) 0.48085(10) 0.30939(15) 0.0319(5) Uani 1 1 d . . . . .
H75 H 0.890814 0.493200 0.284487 0.038 Uiso 1 1 calc R . . . .
C70 C 0.84636(9) 0.59892(11) 0.44623(16) 0.0351(6) Uani 1 1 d . . . . .
H70 H 0.818694 0.582062 0.455872 0.042 Uiso 1 1 calc R . . . .
C49 C 0.93049(8) 0.43633(10) 1.01038(15) 0.0288(5) Uani 1 1 d . . . . .
H49 H 0.958351 0.419359 1.044871 0.035 Uiso 1 1 calc R . . . .
C14 C 0.71182(8) 0.25613(10) 1.02255(16) 0.0307(5) Uani 1 1 d . . . . .
H14 H 0.688945 0.226434 1.035048 0.037 Uiso 1 1 calc R . . . .
C5 C 0.54523(8) 0.40503(11) 1.10893(15) 0.0332(5) Uani 1 1 d . . . . .
H5 H 0.520165 0.381043 1.116666 0.040 Uiso 1 1 calc R . . . .
C88 C 0.97934(8) 0.67578(10) 0.82237(15) 0.0320(5) Uani 1 1 d . . . . .
C9 C 0.71903(8) 0.30468(10) 1.09854(16) 0.0323(5) Uani 1 1 d . . . . .
H9 H 0.738862 0.337217 1.082417 0.039 Uiso 1 1 calc R . . . .
C21 C 0.59144(8) 0.26220(10) 0.74498(16) 0.0317(5) Uani 1 1 d . . . . .
H21 H 0.578387 0.231085 0.774748 0.038 Uiso 1 1 calc R . . . .
C34 C 0.48258(8) 0.60753(10) 0.61699(16) 0.0326(5) Uani 1 1 d . . . . .
H34 H 0.450192 0.611851 0.602630 0.039 Uiso 1 1 calc R . . . .
C53 C 0.91418(8) 0.62599(10) 1.01598(15) 0.0319(5) Uani 1 1 d . . . . .
H53 H 0.910775 0.668280 1.017405 0.038 Uiso 1 1 calc R . . . .
C52 C 0.95565(9) 0.60044(10) 1.05650(15) 0.0329(5) Uani 1 1 d . . . . .
H52 H 0.980953 0.625096 1.084392 0.039 Uiso 1 1 calc R . . . .
C6 C 0.53988(8) 0.46695(10) 1.09634(15) 0.0317(5) Uani 1 1 d . . . . .
H6 H 0.511458 0.485212 1.098167 0.038 Uiso 1 1 calc R . . . .
C20 C 0.56808(8) 0.28307(10) 0.65761(16) 0.0335(5) Uani 1 1 d . . . . .
H20 H 0.538953 0.266911 0.628597 0.040 Uiso 1 1 calc R . . . .
C95 C 0.55272(9) 0.37282(10) 0.86488(15) 0.0316(5) Uani 1 1 d . . . . .
H95 H 0.578817 0.370060 0.915710 0.038 Uiso 1 1 calc R . . . .
C57 C 0.78363(8) 0.69890(10) 0.87214(16) 0.0328(5) Uani 1 1 d . . . . .
H57 H 0.763944 0.665994 0.838179 0.039 Uiso 1 1 calc R . . . .
C39 C 0.62784(9) 0.78877(10) 1.05042(16) 0.0346(6) Uani 1 1 d . . . . .
H39A H 0.660447 0.781752 1.050337 0.041 Uiso 1 1 calc R . . . .
H39B H 0.622856 0.832585 1.051859 0.041 Uiso 1 1 calc R . . . .
C45 C 0.87330(8) 0.21425(10) 0.93354(16) 0.0323(5) Uani 1 1 d . . . . .
H45A H 0.840616 0.221487 0.903759 0.039 Uiso 1 1 calc R . . . .
H45B H 0.878386 0.170394 0.937220 0.039 Uiso 1 1 calc R . . . .
C22 C 0.65180(8) 0.39782(10) 0.60785(16) 0.0324(5) Uani 1 1 d . . . . .
H22 H 0.678636 0.417225 0.642280 0.039 Uiso 1 1 calc R . . . .
C28 C 0.63274(8) 0.50921(10) 0.44002(15) 0.0308(5) Uani 1 1 d . . . . .
H28 H 0.605831 0.493991 0.392014 0.037 Uiso 1 1 calc R . . . .
C19 C 0.58737(8) 0.32746(10) 0.61304(16) 0.0318(5) Uani 1 1 d . . . . .
H19 H 0.571588 0.341341 0.552946 0.038 Uiso 1 1 calc R . . . .
C65 C 0.84820(8) 0.66729(10) 0.58045(16) 0.0322(5) Uani 1 1 d . . . . .
H65 H 0.819055 0.652133 0.584218 0.039 Uiso 1 1 calc R . . . .
C38 C 0.59746(8) 0.76252(10) 0.96107(16) 0.0332(5) Uani 1 1 d . . . . .
H38A H 0.606368 0.780033 0.905665 0.040 Uiso 1 1 calc R . . . .
H38B H 0.565145 0.773562 0.957917 0.040 Uiso 1 1 calc R . . . .
C46 C 0.88432(8) 0.24053(10) 1.03188(16) 0.0318(5) Uani 1 1 d . . . . .
H46A H 0.916281 0.230504 1.063677 0.038 Uiso 1 1 calc R . . . .
H46B H 0.863713 0.222891 1.068772 0.038 Uiso 1 1 calc R . . . .
C98 C 0.48261(8) 0.33104(11) 0.77701(16) 0.0360(6) Uani 1 1 d . . . . .
H98 H 0.460504 0.299782 0.766192 0.043 Uiso 1 1 calc R . . . .
C94 C 0.54839(9) 0.42233(10) 0.80553(16) 0.0370(6) Uani 1 1 d . . . . .
C69 C 0.91188(8) 0.73315(11) 0.63769(16) 0.0332(5) Uani 1 1 d . . . . .
H69 H 0.926086 0.763937 0.679115 0.040 Uiso 1 1 calc R . . . .
C68 C 0.93431(9) 0.70937(11) 0.57244(16) 0.0363(6) Uani 1 1 d . . . . .
H68 H 0.964173 0.722966 0.570957 0.044 Uiso 1 1 calc R . . . .
C71 C 0.83389(9) 0.53616(11) 0.31504(16) 0.0361(6) Uani 1 1 d . . . . .
H71 H 0.807158 0.524257 0.341238 0.043 Uiso 1 1 calc R . . . .
C87 C 0.94526(9) 0.63249(10) 0.80591(15) 0.0342(6) Uani 1 1 d . . . . .
H87 H 0.918724 0.638282 0.830054 0.041 Uiso 1 1 calc R . . . .
C40 C 0.61703(9) 0.76020(10) 1.13751(16) 0.0337(5) Uani 1 1 d . . . . .
H40A H 0.638133 0.776212 1.194430 0.040 Uiso 1 1 calc R . . . .
H40B H 0.585302 0.770436 1.140873 0.040 Uiso 1 1 calc R . . . .
C13 C 0.75680(8) 0.22356(11) 1.02284(18) 0.0368(6) Uani 1 1 d . . . . .
H13A H 0.751250 0.191705 0.974457 0.044 Uiso 1 1 calc R . . . .
H13B H 0.779174 0.252208 1.007257 0.044 Uiso 1 1 calc R . . . .
C61 C 0.74591(8) 0.77823(10) 0.75737(17) 0.0348(5) Uani 1 1 d . . . . .
H61A H 0.751680 0.809543 0.713537 0.042 Uiso 1 1 calc R . . . .
H61B H 0.724068 0.748935 0.720973 0.042 Uiso 1 1 calc R . . . .
C67 C 0.91332(9) 0.66626(11) 0.51016(17) 0.0364(6) Uani 1 1 d . . . . .
H67 H 0.928461 0.651017 0.464667 0.044 Uiso 1 1 calc R . . . .
C23 C 0.66307(8) 0.45607(11) 0.48173(16) 0.0342(5) Uani 1 1 d . . . . .
H23 H 0.689359 0.470851 0.531678 0.041 Uiso 1 1 calc R . . . .
C86 C 0.94889(10) 0.58069(11) 0.75489(16) 0.0414(6) Uani 1 1 d . . . . .
C97 C 0.52659(9) 0.27546(10) 0.92007(16) 0.0355(6) Uani 1 1 d . . . . .
H97A H 0.559047 0.264249 0.937443 0.053 Uiso 1 1 calc GR . . . .
H97B H 0.508452 0.241263 0.890143 0.053 Uiso 1 1 calc GR . . . .
H97C H 0.516316 0.287067 0.976525 0.053 Uiso 1 1 calc GR . . . .
C76 C 0.83592(9) 0.43395(11) 0.24344(16) 0.0387(6) Uani 1 1 d . . . . .
H76A H 0.855533 0.398745 0.239723 0.046 Uiso 1 1 calc R . . . .
H76B H 0.809862 0.420395 0.269323 0.046 Uiso 1 1 calc R . . . .
C27 C 0.65972(9) 0.55329(11) 0.39301(16) 0.0369(6) Uani 1 1 d . . . . .
H27A H 0.639330 0.586485 0.364433 0.044 Uiso 1 1 calc R . . . .
H27B H 0.685183 0.570590 0.441050 0.044 Uiso 1 1 calc R . . . .
C10 C 0.74130(9) 0.27875(11) 1.19537(17) 0.0396(6) Uani 1 1 d . . . . .
H10A H 0.748541 0.311840 1.241469 0.047 Uiso 1 1 calc R . . . .
H10B H 0.719262 0.251681 1.215753 0.047 Uiso 1 1 calc R . . . .
C12 C 0.77650(9) 0.19580(11) 1.11930(19) 0.0426(6) Uani 1 1 d . . . . .
H12A H 0.754713 0.165873 1.133756 0.051 Uiso 1 1 calc R . . . .
H12B H 0.805608 0.175012 1.118672 0.051 Uiso 1 1 calc R . . . .
C92 C 0.97403(9) 0.73087(11) 0.87870(17) 0.0391(6) Uani 1 1 d . . . . .
H92A H 0.941478 0.741202 0.868404 0.059 Uiso 1 1 calc GR . . . .
H92B H 0.990735 0.764337 0.858734 0.059 Uiso 1 1 calc GR . . . .
H92C H 0.986437 0.722868 0.945555 0.059 Uiso 1 1 calc GR . . . .
C100 C 0.50956(10) 0.42564(11) 0.73195(16) 0.0420(6) Uani 1 1 d . . . . .
H100 H 0.505316 0.459433 0.691378 0.050 Uiso 1 1 calc R . . . .
C99 C 0.47720(9) 0.38048(12) 0.71725(17) 0.0422(6) Uani 1 1 d . . . . .
H99 H 0.451171 0.383113 0.666246 0.051 Uiso 1 1 calc R . . . .
C89 C 1.01771(9) 0.66777(13) 0.78548(16) 0.0420(6) Uani 1 1 d . . . . .
H89 H 1.040924 0.697605 0.794747 0.050 Uiso 1 1 calc R . . . .
C58 C 0.76078(9) 0.72608(13) 0.94587(18) 0.0446(7) Uani 1 1 d . . . . .
H58A H 0.753685 0.693737 0.986643 0.054 Uiso 1 1 calc R . . . .
H58B H 0.782423 0.754119 0.985805 0.054 Uiso 1 1 calc R . . . .
C11 C 0.78508(9) 0.24418(12) 1.19436(19) 0.0455(7) Uani 1 1 d . . . . .
H11A H 0.808662 0.272279 1.182384 0.055 Uiso 1 1 calc R . . . .
H11B H 0.796913 0.225526 1.256593 0.055 Uiso 1 1 calc R . . . .
C74 C 0.81779(10) 0.45928(12) 0.14534(17) 0.0452(7) Uani 1 1 d . . . . .
H74A H 0.798492 0.428826 0.105620 0.054 Uiso 1 1 calc R . . . .
H74B H 0.843828 0.468806 0.116662 0.054 Uiso 1 1 calc R . . . .
C60 C 0.72495(9) 0.80679(13) 0.83222(19) 0.0481(7) Uani 1 1 d . . . . .
H60A H 0.695548 0.826194 0.802175 0.058 Uiso 1 1 calc R . . . .
H60B H 0.745855 0.837993 0.866014 0.058 Uiso 1 1 calc R . . . .
C91 C 0.98846(11) 0.57319(13) 0.72082(18) 0.0502(8) Uani 1 1 d . . . . .
H91 H 0.992190 0.537806 0.687231 0.060 Uiso 1 1 calc R . . . .
C24 C 0.68151(10) 0.42504(12) 0.40425(19) 0.0456(7) Uani 1 1 d . . . . .
H24A H 0.701723 0.391437 0.431808 0.055 Uiso 1 1 calc R . . . .
H24B H 0.655560 0.408259 0.356779 0.055 Uiso 1 1 calc R . . . .
C72 C 0.81664(10) 0.56229(12) 0.21628(18) 0.0486(7) Uani 1 1 d . . . . .
H72A H 0.796804 0.597331 0.219553 0.058 Uiso 1 1 calc R . . . .
H72B H 0.843106 0.576196 0.192031 0.058 Uiso 1 1 calc R . . . .
C26 C 0.67911(10) 0.52233(12) 0.31718(18) 0.0475(7) Uani 1 1 d . . . . .
H26A H 0.653551 0.509111 0.265531 0.057 Uiso 1 1 calc R . . . .
H26B H 0.697971 0.551198 0.290996 0.057 Uiso 1 1 calc R . . . .
C93 C 0.58516(11) 0.46980(12) 0.81969(18) 0.0545(8) Uani 1 1 d . . . . .
H93A H 0.573536 0.506790 0.841955 0.082 Uiso 1 1 calc GR . . . .
H93B H 0.593728 0.477531 0.760021 0.082 Uiso 1 1 calc GR . . . .
H93C H 0.612088 0.455940 0.866300 0.082 Uiso 1 1 calc GR . . . .
C59 C 0.71673(10) 0.75950(15) 0.9015(2) 0.0547(8) Uani 1 1 d . . . . .
H59A H 0.693534 0.730538 0.868497 0.066 Uiso 1 1 calc R . . . .
H59B H 0.704479 0.778969 0.951414 0.066 Uiso 1 1 calc R . . . .
C90 C 1.02219(10) 0.61658(14) 0.73540(19) 0.0529(8) Uani 1 1 d . . . . .
H90 H 1.048637 0.611173 0.710808 0.063 Uiso 1 1 calc R . . . .
C73 C 0.78958(10) 0.51578(13) 0.14884(19) 0.0529(7) Uani 1 1 d . . . . .
H73A H 0.761321 0.505142 0.169361 0.063 Uiso 1 1 calc R . . . .
H73B H 0.780439 0.533300 0.085118 0.063 Uiso 1 1 calc R . . . .
C85 C 0.91047(12) 0.53565(12) 0.7366(2) 0.0629(9) Uani 1 1 d . . . . .
H85A H 0.919511 0.500452 0.776653 0.094 Uiso 1 1 calc GR . . . .
H85B H 0.903860 0.523497 0.670546 0.094 Uiso 1 1 calc GR . . . .
H85C H 0.883016 0.553689 0.750877 0.094 Uiso 1 1 calc GR . . . .
C114 C 0.75243(10) 0.45784(11) 0.8345(2) 0.0369(11) Uani 0.625(4) 1 d D U P A 1
C109 C 0.75949(10) 0.49035(13) 0.7580(2) 0.0458(11) Uani 0.625(4) 1 d G U P A 1
H109 H 0.779925 0.475695 0.722228 0.055 Uiso 0.625(4) 1 calc R . P A 1
C110 C 0.73665(12) 0.54430(13) 0.7338(2) 0.0474(14) Uani 0.625(4) 1 d DG U P A
1
C111 C 0.70675(10) 0.56574(11) 0.7862(2) 0.0512(11) Uani 0.625(4) 1 d G U P A 1
H111 H 0.691139 0.602612 0.769653 0.061 Uiso 0.625(4) 1 calc R . P A 1
C112 C 0.69969(10) 0.53323(13) 0.8627(2) 0.0566(13) Uani 0.625(4) 1 d G U P A 1
H112 H 0.679252 0.547890 0.898451 0.068 Uiso 0.625(4) 1 calc R . P A 1
C113 C 0.72253(11) 0.47929(12) 0.88685(19) 0.0469(11) Uani 0.625(4) 1 d G U P A
1
H113 H 0.717701 0.457070 0.939137 0.056 Uiso 0.625(4) 1 calc R . P A 1
C25 C 0.70827(11) 0.46851(13) 0.3567(2) 0.0539(8) Uani 1 1 d . . . . .
H25A H 0.735920 0.482285 0.402726 0.065 Uiso 1 1 calc R . . . .
H25B H 0.718386 0.447636 0.305198 0.065 Uiso 1 1 calc R . . . .
C115 C 0.77697(15) 0.39946(19) 0.8638(3) 0.0519(12) Uani 0.625(4) 1 d D U P A 1
H11C H 0.780138 0.377273 0.807779 0.078 Uiso 0.625(4) 1 calc GR . P A 1
H11D H 0.759278 0.375503 0.899141 0.078 Uiso 0.625(4) 1 calc GR . P A 1
H11E H 0.807423 0.407695 0.903341 0.078 Uiso 0.625(4) 1 calc GR . P A 1
C116 C 0.7432(2) 0.5804(2) 0.6495(3) 0.0684(17) Uani 0.625(4) 1 d D U P A 1
H11F H 0.763238 0.558267 0.617035 0.103 Uiso 0.625(4) 1 calc GR . P A 1
H11G H 0.757255 0.619100 0.670923 0.103 Uiso 0.625(4) 1 calc GR . P A 1
H11H H 0.713406 0.587051 0.606449 0.103 Uiso 0.625(4) 1 calc GR . P A 1
C108 C 0.7149(4) 0.6035(4) 0.6638(7) 0.071(3) Uani 0.375(4) 1 d D U P A 2
H10C H 0.737525 0.627358 0.640712 0.107 Uiso 0.375(4) 1 calc GR . P A 2
H10D H 0.703079 0.627014 0.709705 0.107 Uiso 0.375(4) 1 calc GR . P A 2
H10E H 0.689578 0.592840 0.611053 0.107 Uiso 0.375(4) 1 calc GR . P A 2
C102 C 0.7443(3) 0.4713(3) 0.8291(4) 0.090(3) Uani 0.375(4) 1 d D U P A 2
C107 C 0.7799(3) 0.4449(3) 0.7971(6) 0.102(3) Uani 0.375(4) 1 d G U P A 2
H107 H 0.794472 0.409978 0.826924 0.122 Uiso 0.375(4) 1 calc R . P A 2
C106 C 0.7942(2) 0.4697(3) 0.7214(6) 0.101(3) Uani 0.375(4) 1 d G U P A 2
H106 H 0.818511 0.451692 0.699490 0.122 Uiso 0.375(4) 1 calc R . P A 2
C105 C 0.7729(2) 0.5209(3) 0.6777(5) 0.078(3) Uani 0.375(4) 1 d G U P A 2
H105 H 0.782635 0.537796 0.625975 0.094 Uiso 0.375(4) 1 calc R . P A 2
C104 C 0.7373(2) 0.5472(2) 0.7097(4) 0.049(2) Uani 0.375(4) 1 d DG U P A 2
C103 C 0.7230(2) 0.5225(3) 0.7854(4) 0.0559(19) Uani 0.375(4) 1 d G U P A 2
H103 H 0.698679 0.540475 0.807329 0.067 Uiso 0.375(4) 1 calc R . P A 2
C101 C 0.7287(6) 0.4448(6) 0.9102(7) 0.139(5) Uani 0.375(4) 1 d D U P A 2
H10F H 0.727786 0.401084 0.904429 0.209 Uiso 0.375(4) 1 calc GR . P A 2
H10G H 0.697949 0.459831 0.910354 0.209 Uiso 0.375(4) 1 calc GR . P A 2
H10H H 0.749988 0.456260 0.968893 0.209 Uiso 0.375(4) 1 calc GR . P A 2
O1 O 0.6858(6) 0.5815(8) 0.9833(14) 0.050(5) Uani 0.1 1 d . . P B 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C49 N7 C48 117.2(2) . . ?
C84 N8 C43 117.30(19) . . ?
C7 N6 C42 116.66(19) . . ?
C36 N5 C37 117.48(19) . . ?
C77 N9 C75 116.20(19) . . ?
C15 N2 C14 116.87(19) . . ?
C63 N11 C62 117.26(19) . . ?
C29 N4 C28 116.99(19) . . ?
C8 N1 C9 118.8(2) . . ?
C22 N3 C23 117.5(2) . . ?
C56 N12 C57 118.6(2) . . ?
C70 N10 C71 117.1(2) . . ?
C31 C32 C36 118.9(2) . . ?
C33 C32 C36 121.6(2) . . ?
C33 C32 C31 119.5(2) . . ?
N8 C84 C80 123.5(2) . . ?
C31 C30 C29 121.3(2) . . ?
C35 C30 C29 119.8(2) . . ?
C35 C30 C31 118.9(2) . . ?
C81 C80 C84 121.4(2) . . ?
C79 C80 C84 119.2(2) . . ?
C79 C80 C81 119.3(2) . . ?
C79 C78 C77 121.6(2) . . ?
C83 C78 C79 119.1(2) . . ?
C83 C78 C77 119.33(19) . . ?
C2 C3 C8 119.8(2) . . ?
C2 C3 C4 119.2(2) . . ?
C4 C3 C8 121.0(2) . . ?
N4 C29 C30 123.6(2) . . ?
C82 C81 C80 120.6(2) . . ?
N5 C36 C32 123.3(2) . . ?
N8 C43 C48 109.92(17) . . ?
N8 C43 C44 108.53(18) . . ?
C48 C43 C44 111.37(18) . . ?
C32 C31 C30 120.7(2) . . ?
C80 C79 C78 120.5(2) . . ?
C34 C33 C32 120.5(2) . . ?
C3 C2 C1 120.5(2) . . ?
C78 C83 C82 121.0(2) . . ?
C30 C35 C34 120.9(2) . . ?
N6 C7 C1 122.3(2) . . ?
C17 C16 C15 122.3(2) . . ?
C21 C16 C15 118.8(2) . . ?
C21 C16 C17 118.9(2) . . ?
N9 C77 C78 123.8(2) . . ?
N2 C15 C16 124.0(2) . . ?
C17 C18 C22 119.7(2) . . ?
C17 C18 C19 119.2(2) . . ?
C19 C18 C22 121.1(2) . . ?
N5 C37 C42 109.75(18) . . ?
N5 C37 C38 108.61(18) . . ?
C42 C37 C38 110.63(18) . . ?
N1 C8 C3 121.9(2) . . ?
N7 C48 C43 109.49(17) . . ?
N7 C48 C47 108.02(18) . . ?
C43 C48 C47 110.09(18) . . ?
C2 C1 C7 121.1(2) . . ?
C6 C1 C2 119.3(2) . . ?
C6 C1 C7 119.6(2) . . ?
C95 C96 C98 118.7(2) . . ?
C95 C96 C97 119.9(2) . . ?
C98 C96 C97 121.4(2) . . ?
C18 C17 C16 120.7(2) . . ?
C65 C64 C63 121.6(2) . . ?
C69 C64 C63 119.2(2) . . ?
C69 C64 C65 119.2(2) . . ?
C65 C66 C70 119.5(2) . . ?
C65 C66 C67 119.0(2) . . ?
C67 C66 C70 121.6(2) . . ?
C5 C4 C3 120.8(2) . . ?
N6 C42 C37 110.23(17) . . ?
N6 C42 C41 107.63(18) . . ?
C37 C42 C41 110.63(18) . . ?
C55 C50 C49 121.0(2) . . ?
C51 C50 C55 119.4(2) . . ?
C51 C50 C49 119.6(2) . . ?
C81 C82 C83 119.5(2) . . ?
C55 C54 C56 120.5(2) . . ?
C55 C54 C53 119.0(2) . . ?
C53 C54 C56 120.4(2) . . ?
N11 C63 C64 123.4(2) . . ?
N12 C56 C54 121.8(2) . . ?
C54 C55 C50 120.6(2) . . ?
C46 C47 C48 110.91(18) . . ?
C40 C41 C42 111.44(19) . . ?
N11 C62 C57 109.32(17) . . ?
N11 C62 C61 108.93(18) . . ?
C61 C62 C57 110.99(19) . . ?
C50 C51 C52 120.1(2) . . ?
C45 C44 C43 111.60(19) . . ?
N9 C75 C71 109.71(18) . . ?
N9 C75 C76 109.62(19) . . ?
C76 C75 C71 110.0(2) . . ?
N10 C70 C66 123.3(2) . . ?
N7 C49 C50 122.2(2) . . ?
N2 C14 C9 109.51(18) . . ?
N2 C14 C13 109.58(19) . . ?
C13 C14 C9 110.84(19) . . ?
C4 C5 C6 119.7(2) . . ?
C87 C88 C92 119.8(2) . . ?
C87 C88 C89 119.0(2) . . ?
C89 C88 C92 121.1(2) . . ?
N1 C9 C14 108.29(18) . . ?
N1 C9 C10 108.52(19) . . ?
C14 C9 C10 111.27(19) . . ?
C16 C21 C20 120.9(2) . . ?
C33 C34 C35 119.5(2) . . ?
C52 C53 C54 120.8(2) . . ?
C53 C52 C51 120.0(2) . . ?
C1 C6 C5 120.4(2) . . ?
C19 C20 C21 119.8(2) . . ?
C96 C95 C94 122.4(2) . . ?
N12 C57 C62 108.74(18) . . ?
N12 C57 C58 108.81(19) . . ?
C58 C57 C62 110.9(2) . . ?
C40 C39 C38 110.83(19) . . ?
C46 C45 C44 110.95(19) . . ?
N3 C22 C18 123.1(2) . . ?
N4 C28 C23 109.67(17) . . ?
N4 C28 C27 109.55(18) . . ?
C27 C28 C23 110.5(2) . . ?
C20 C19 C18 120.5(2) . . ?
C66 C65 C64 120.7(2) . . ?
C39 C38 C37 111.88(19) . . ?
C45 C46 C47 110.31(18) . . ?
C96 C98 C99 120.0(2) . . ?
C95 C94 C100 117.7(2) . . ?
C95 C94 C93 120.7(2) . . ?
C100 C94 C93 121.5(2) . . ?
C64 C69 C68 120.4(2) . . ?
C67 C68 C69 120.1(2) . . ?
N10 C71 C75 109.2(2) . . ?
N10 C71 C72 109.7(2) . . ?
C72 C71 C75 109.23(19) . . ?
C88 C87 C86 121.8(2) . . ?
C41 C40 C39 110.36(18) . . ?
C12 C13 C14 110.4(2) . . ?
C60 C61 C62 111.0(2) . . ?
C68 C67 C66 120.6(2) . . ?
N3 C23 C28 110.18(19) . . ?
N3 C23 C24 108.86(19) . . ?
C28 C23 C24 109.62(19) . . ?
C87 C86 C91 117.8(3) . . ?
C87 C86 C85 119.9(2) . . ?
C91 C86 C85 122.3(2) . . ?
C74 C76 C75 111.4(2) . . ?
C26 C27 C28 111.3(2) . . ?
C11 C10 C9 112.0(2) . . ?
C11 C12 C13 110.2(2) . . ?
C99 C100 C94 120.9(2) . . ?
C100 C99 C98 120.2(2) . . ?
C90 C89 C88 120.2(3) . . ?
C59 C58 C57 112.1(2) . . ?
C12 C11 C10 111.3(2) . . ?
C76 C74 C73 110.9(2) . . ?
C61 C60 C59 110.2(2) . . ?
C90 C91 C86 120.8(2) . . ?
C25 C24 C23 111.5(2) . . ?
C73 C72 C71 111.4(2) . . ?
C25 C26 C27 111.2(2) . . ?
C60 C59 C58 111.5(2) . . ?
C89 C90 C91 120.4(3) . . ?
C74 C73 C72 111.5(2) . . ?
C109 C114 C113 120.0 . . ?
C109 C114 C115 121.7(3) . . ?
C113 C114 C115 118.3(3) . . ?
C110 C109 C114 120.0 . . ?
C109 C110 C111 120.0 . . ?
C109 C110 C116 121.1(3) . . ?
C111 C110 C116 118.9(3) . . ?
C112 C111 C110 120.0 . . ?
C111 C112 C113 120.0 . . ?
C112 C113 C114 120.0 . . ?
C26 C25 C24 111.1(2) . . ?
C107 C102 C103 120.0 . . ?
C107 C102 C101 120.3(9) . . ?
C103 C102 C101 119.7(9) . . ?
C102 C107 C106 120.0 . . ?
C105 C106 C107 120.0 . . ?
C106 C105 C104 120.0 . . ?
C105 C104 C108 120.0(7) . . ?
C105 C104 C103 120.0 . . ?
C103 C104 C108 120.0(7) . . ?
C104 C103 C102 120.0 . . ?
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
N7 C48 1.464(3) . ?
N7 C49 1.269(3) . ?
N8 C84 1.268(3) . ?
N8 C43 1.468(3) . ?
N6 C7 1.267(3) . ?
N6 C42 1.474(3) . ?
N5 C36 1.271(3) . ?
N5 C37 1.469(3) . ?
N9 C77 1.265(3) . ?
N9 C75 1.464(3) . ?
N2 C15 1.267(3) . ?
N2 C14 1.461(3) . ?
N11 C63 1.265(3) . ?
N11 C62 1.461(3) . ?
N4 C29 1.261(3) . ?
N4 C28 1.464(3) . ?
N1 C8 1.270(3) . ?
N1 C9 1.458(3) . ?
N3 C22 1.271(3) . ?
N3 C23 1.469(3) . ?
N12 C56 1.263(3) . ?
N12 C57 1.460(3) . ?
N10 C70 1.274(3) . ?
N10 C71 1.462(3) . ?
C32 C36 1.477(3) . ?
C32 C31 1.391(3) . ?
C32 C33 1.391(3) . ?
C84 C80 1.476(3) . ?
C30 C29 1.477(3) . ?
C30 C31 1.400(3) . ?
C30 C35 1.390(3) . ?
C80 C81 1.398(3) . ?
C80 C79 1.391(3) . ?
C78 C79 1.404(3) . ?
C78 C83 1.385(3) . ?
C78 C77 1.480(3) . ?
C3 C2 1.392(3) . ?
C3 C8 1.473(3) . ?
C3 C4 1.401(3) . ?
C81 C82 1.384(3) . ?
C43 C48 1.531(3) . ?
C43 C44 1.532(3) . ?
C33 C34 1.388(3) . ?
C2 C1 1.402(3) . ?
C83 C82 1.394(3) . ?
C35 C34 1.393(3) . ?
C7 C1 1.476(3) . ?
C16 C15 1.472(3) . ?
C16 C17 1.405(3) . ?
C16 C21 1.386(3) . ?
C18 C17 1.389(3) . ?
C18 C22 1.474(3) . ?
C18 C19 1.401(3) . ?
C37 C42 1.528(3) . ?
C37 C38 1.534(3) . ?
C48 C47 1.535(3) . ?
C1 C6 1.392(3) . ?
C96 C95 1.385(3) . ?
C96 C98 1.390(3) . ?
C96 C97 1.509(3) . ?
C64 C63 1.476(3) . ?
C64 C65 1.399(3) . ?
C64 C69 1.387(3) . ?
C66 C70 1.476(3) . ?
C66 C65 1.392(3) . ?
C66 C67 1.400(3) . ?
C4 C5 1.380(3) . ?
C42 C41 1.529(3) . ?
C50 C55 1.398(3) . ?
C50 C51 1.392(3) . ?
C50 C49 1.480(3) . ?
C54 C56 1.476(3) . ?
C54 C55 1.392(3) . ?
C54 C53 1.402(3) . ?
C47 C46 1.534(3) . ?
C41 C40 1.524(3) . ?
C62 C57 1.532(3) . ?
C62 C61 1.529(3) . ?
C51 C52 1.398(3) . ?
C44 C45 1.526(3) . ?
C75 C71 1.538(3) . ?
C75 C76 1.535(3) . ?
C14 C9 1.532(3) . ?
C14 C13 1.531(3) . ?
C5 C6 1.398(3) . ?
C88 C87 1.386(3) . ?
C88 C92 1.509(3) . ?
C88 C89 1.389(3) . ?
C9 C10 1.535(3) . ?
C21 C20 1.390(3) . ?
C53 C52 1.373(3) . ?
C20 C19 1.383(3) . ?
C95 C94 1.393(3) . ?
C57 C58 1.529(3) . ?
C39 C38 1.528(3) . ?
C39 C40 1.524(3) . ?
C45 C46 1.518(3) . ?
C28 C23 1.533(3) . ?
C28 C27 1.532(3) . ?
C98 C99 1.394(3) . ?
C94 C100 1.395(4) . ?
C94 C93 1.508(4) . ?
C69 C68 1.392(3) . ?
C68 C67 1.374(4) . ?
C71 C72 1.534(3) . ?
C87 C86 1.393(3) . ?
C13 C12 1.531(3) . ?
C61 C60 1.521(3) . ?
C23 C24 1.535(3) . ?
C86 C91 1.397(4) . ?
C86 C85 1.506(4) . ?
C76 C74 1.522(3) . ?
C27 C26 1.530(3) . ?
C10 C11 1.525(4) . ?
C12 C11 1.519(4) . ?
C100 C99 1.381(4) . ?
C89 C90 1.380(4) . ?
C58 C59 1.526(4) . ?
C74 C73 1.525(4) . ?
C60 C59 1.521(4) . ?
C91 C90 1.381(4) . ?
C24 C25 1.525(4) . ?
C72 C73 1.530(4) . ?
C26 C25 1.519(4) . ?
C114 C109 1.3900 . ?
C114 C113 1.3900 . ?
C114 C115 1.509(4) . ?
C109 C110 1.3900 . ?
C110 C111 1.3900 . ?
C110 C116 1.523(5) . ?
C111 C112 1.3900 . ?
C112 C113 1.3900 . ?
C108 C104 1.508(7) . ?
C102 C107 1.3900 . ?
C102 C103 1.3900 . ?
C102 C101 1.493(8) . ?
C107 C106 1.3900 . ?
C106 C105 1.3900 . ?
C105 C104 1.3900 . ?
C104 C103 1.3900 . ?
