#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:52:37 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301865 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/78/7227884.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_7227884
loop_
_publ_author_name
'Sathiyashivan, Shankar Deval'
'Kumar, Chakka Kiran'
'Shankar, Bhaskaran'
'Sathiyendiran, Malaichamy'
'Masram, Dhanraj T.'
_publ_section_title
;
 Perfect symmetrical cyclic aromatic trimer motif in tripodal molecule
;
_journal_issue                   28
_journal_name_full               'RSC Adv.'
_journal_page_first              17297
_journal_paper_doi               10.1039/C7RA01682D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C60 H62 Cl3 N6 O4.5'
_chemical_formula_weight         1045.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-06 deposited with the CCDC.
2017-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                111.433(2)
_cell_angle_beta                 103.318(2)
_cell_angle_gamma                102.7320(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5121(3)
_cell_length_b                   17.4396(6)
_cell_length_c                   18.5025(7)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.57
_cell_volume                     2618.36(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59944
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         2.242
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.537
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         9958
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0689
_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)+(0.0575P)²+7.4238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7012
_reflns_number_total             9958
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra01682d2.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
;

2018-05-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        2618.36(16)
_cod_original_formula_moiety     'C120 H124 Cl6 N12 O9'
_cod_original_formula_sum        'C120 H124 Cl6 N12 O9'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     2091.00
_cod_database_code               7227884
_shelx_shelxl_version_number     2014/7
_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_min   0.984
_shelx_estimated_absorpt_t_max   0.989
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.7463(4) 0.4549(2) 0.6665(2) 0.0171(7) Uani 1 1 d . . .
H1 H 0.7428 0.3974 0.6526 0.021 Uiso 1 1 calc R U .
C16 C 0.8158(4) 0.2724(2) 0.51249(19) 0.0138(7) Uani 1 1 d . . .
H16A H 0.8150 0.3265 0.5091 0.017 Uiso 1 1 calc R U .
H16B H 0.7101 0.2352 0.4940 0.017 Uiso 1 1 calc R U .
C2 C 0.6347(4) 0.4842(2) 0.6919(2) 0.0191(7) Uani 1 1 d . . .
H2 H 0.5547 0.4455 0.6953 0.023 Uiso 1 1 calc R U .
C3 C 0.6381(4) 0.5702(2) 0.7126(2) 0.0209(8) Uani 1 1 d . . .
H3 H 0.5609 0.5877 0.7296 0.025 Uiso 1 1 calc R U .
C4 C 0.7548(4) 0.6298(2) 0.7082(2) 0.0241(8) Uani 1 1 d . . .
H4 H 0.7573 0.6871 0.7219 0.029 Uiso 1 1 calc R U .
C5 C 0.8678(4) 0.6014(2) 0.6828(2) 0.0178(7) Uani 1 1 d . . .
C6 C 0.8649(4) 0.5152(2) 0.66264(19) 0.0137(7) Uani 1 1 d . . .
C7 C 1.0662(4) 0.5921(2) 0.6475(2) 0.0150(7) Uani 1 1 d . . .
C8 C 1.2104(4) 0.6168(2) 0.6314(2) 0.0164(7) Uani 1 1 d . . .
C9 C 1.2461(4) 0.5636(2) 0.5667(2) 0.0177(7) Uani 1 1 d . . .
H9 H 1.1795 0.5067 0.5326 0.021 Uiso 1 1 calc R U .
C10 C 1.3797(4) 0.5936(2) 0.5516(2) 0.0196(7) Uani 1 1 d . . .
H10 H 1.4017 0.5571 0.5078 0.024 Uiso 1 1 calc R U .
C11 C 1.4795(4) 0.6783(2) 0.6025(2) 0.0206(8) Uani 1 1 d . . .
C12 C 1.4468(4) 0.7319(2) 0.6682(2) 0.0234(8) Uani 1 1 d . . .
H12 H 1.5150 0.7883 0.7030 0.028 Uiso 1 1 calc R U .
C13 C 1.3135(4) 0.7021(2) 0.6820(2) 0.0211(8) Uani 1 1 d . . .
H13 H 1.2915 0.7391 0.7255 0.025 Uiso 1 1 calc R U .
C14 C 1.6496(4) 0.6657(3) 0.5257(3) 0.0343(10) Uani 1 1 d . . .
H14A H 1.7445 0.6997 0.5264 0.051 Uiso 1 1 calc R U .
H14B H 1.6605 0.6140 0.5303 0.051 Uiso 1 1 calc R U .
H14C H 1.5698 0.6492 0.4749 0.051 Uiso 1 1 calc R U .
C19 C 1.0660(3) 0.3963(2) 0.74130(19) 0.0112(6) Uani 1 1 d . . .
C20 C 1.0245(3) 0.3330(2) 0.76951(19) 0.0108(6) Uani 1 1 d . . .
C21 C 0.9205(3) 0.2481(2) 0.71328(19) 0.0111(6) Uani 1 1 d . . .
C22 C 0.8523(3) 0.23029(19) 0.63076(18) 0.0099(6) Uani 1 1 d . . .
C17 C 0.8935(3) 0.2927(2) 0.60185(19) 0.0117(6) Uani 1 1 d . . .
C18 C 1.0051(3) 0.3749(2) 0.65723(19) 0.0115(6) Uani 1 1 d . . .
C23 C 1.1787(4) 0.4877(2) 0.7999(2) 0.0137(7) Uani 1 1 d . . .
H23A H 1.1664 0.5044 0.8536 0.016 Uiso 1 1 calc R U .
H23B H 1.1541 0.5286 0.7793 0.016 Uiso 1 1 calc R U .
C24 C 1.3457(4) 0.4951(2) 0.8104(2) 0.0207(8) Uani 1 1 d . . .
H24A H 1.4109 0.5540 0.8479 0.031 Uiso 1 1 calc R U .
H24B H 1.3718 0.4559 0.8322 0.031 Uiso 1 1 calc R U .
H24C H 1.3595 0.4801 0.7578 0.031 Uiso 1 1 calc R U .
C26 C 1.0940(4) 0.3528(2) 0.85963(19) 0.0133(7) Uani 1 1 d . . .
H26A H 1.1377 0.3082 0.8623 0.016 Uiso 1 1 calc R U .
H26B H 1.1772 0.4084 0.8872 0.016 Uiso 1 1 calc R U .
C27 C 0.8847(4) 0.1774(2) 0.7421(2) 0.0142(7) Uani 1 1 d . . .
H27A H 0.7805 0.1379 0.7096 0.017 Uiso 1 1 calc R U .
H27B H 0.8911 0.2042 0.7994 0.017 Uiso 1 1 calc R U .
C28 C 0.9941(4) 0.1252(2) 0.7344(2) 0.0269(8) Uani 1 1 d . . .
H28A H 0.9672 0.0813 0.7533 0.040 Uiso 1 1 calc R U .
H28B H 0.9867 0.0975 0.6776 0.040 Uiso 1 1 calc R U .
H28C H 1.0973 0.1638 0.7674 0.040 Uiso 1 1 calc R U .
C29 C 0.7303(3) 0.1427(2) 0.56981(19) 0.0125(7) Uani 1 1 d . . .
H29A H 0.7513 0.1222 0.5185 0.015 Uiso 1 1 calc R U .
H29B H 0.7357 0.1004 0.5919 0.015 Uiso 1 1 calc R U .
C15 C 0.8940(4) 0.2270(2) 0.4544(2) 0.0207(8) Uani 1 1 d . . .
H15A H 0.8398 0.2159 0.3990 0.031 Uiso 1 1 calc R U .
H15B H 0.9980 0.2639 0.4714 0.031 Uiso 1 1 calc R U .
H15C H 0.8931 0.1726 0.4563 0.031 Uiso 1 1 calc R U .
C44 C 0.5730(4) 0.2513(2) 0.6931(2) 0.0169(7) Uani 1 1 d . . .
H44 H 0.6744 0.2645 0.7243 0.020 Uiso 1 1 calc R U .
C45 C 0.4756(4) 0.2866(2) 0.7285(2) 0.0190(7) Uani 1 1 d . . .
H45 H 0.5126 0.3247 0.7845 0.023 Uiso 1 1 calc R U .
C46 C 0.3219(4) 0.2666(2) 0.6820(2) 0.0224(8) Uani 1 1 d . . .
H46 H 0.2588 0.2907 0.7079 0.027 Uiso 1 1 calc R U .
C47 C 0.2639(4) 0.2122(2) 0.5992(2) 0.0237(8) Uani 1 1 d . . .
H47 H 0.1626 0.1997 0.5684 0.028 Uiso 1 1 calc R U .
C48 C 0.3605(4) 0.1756(2) 0.5619(2) 0.0165(7) Uani 1 1 d . . .
C49 C 0.5133(4) 0.1948(2) 0.6087(2) 0.0129(7) Uani 1 1 d . . .
C50 C 0.4570(4) 0.1041(2) 0.4768(2) 0.0143(7) Uani 1 1 d . . .
C51 C 0.4715(4) 0.0521(2) 0.3972(2) 0.0145(7) Uani 1 1 d . . .
C56 C 0.3852(4) 0.0570(2) 0.3275(2) 0.0185(7) Uani 1 1 d . . .
H56 H 0.3259 0.0933 0.3337 0.022 Uiso 1 1 calc R U .
C55 C 0.3866(4) 0.0091(2) 0.2500(2) 0.0204(8) Uani 1 1 d . . .
H55 H 0.3281 0.0129 0.2045 0.025 Uiso 1 1 calc R U .
C54 C 0.4754(4) -0.0451(2) 0.2395(2) 0.0185(7) Uani 1 1 d . . .
C53 C 0.5629(4) -0.0504(2) 0.3076(2) 0.0177(7) Uani 1 1 d . . .
H53 H 0.6235 -0.0859 0.3011 0.021 Uiso 1 1 calc R U .
C52 C 0.5594(4) -0.0025(2) 0.3856(2) 0.0154(7) Uani 1 1 d . . .
H52 H 0.6171 -0.0070 0.4309 0.018 Uiso 1 1 calc R U .
C57 C 0.5530(5) -0.1484(3) 0.1461(2) 0.0322(9) Uani 1 1 d . . .
H57A H 0.5386 -0.1758 0.0883 0.048 Uiso 1 1 calc R U .
H57B H 0.6599 -0.1165 0.1770 0.048 Uiso 1 1 calc R U .
H57C H 0.5177 -0.1924 0.1635 0.048 Uiso 1 1 calc R U .
C34 C 0.8643(4) 0.4652(2) 0.8773(2) 0.0161(7) Uani 1 1 d . . .
H34 H 0.9205 0.4793 0.8462 0.019 Uiso 1 1 calc R U .
C33 C 0.7558(4) 0.5029(2) 0.8951(2) 0.0187(7) Uani 1 1 d . . .
H33 H 0.7403 0.5442 0.8765 0.022 Uiso 1 1 calc R U .
C32 C 0.6685(4) 0.4807(2) 0.9405(2) 0.0190(7) Uani 1 1 d . . .
H32 H 0.5967 0.5076 0.9515 0.023 Uiso 1 1 calc R U .
C31 C 0.6870(4) 0.4197(2) 0.9691(2) 0.0183(7) Uani 1 1 d . . .
H31 H 0.6279 0.4045 0.9986 0.022 Uiso 1 1 calc R U .
C30 C 0.7974(4) 0.3815(2) 0.95239(19) 0.0150(7) Uani 1 1 d . . .
C35 C 0.8860(4) 0.4050(2) 0.90797(19) 0.0141(7) Uani 1 1 d . . .
C36 C 0.9546(4) 0.3092(2) 0.94849(19) 0.0141(7) Uani 1 1 d . . .
C38 C 1.0327(4) 0.2496(2) 0.96299(19) 0.0159(7) Uani 1 1 d . . .
C37 C 1.1912(4) 0.2703(2) 0.9901(2) 0.0174(7) Uani 1 1 d . . .
H37 H 1.2528 0.3222 0.9942 0.021 Uiso 1 1 calc R U .
C42 C 1.2598(4) 0.2151(2) 1.0113(2) 0.0192(7) Uani 1 1 d . . .
H42 H 1.3661 0.2303 1.0301 0.023 Uiso 1 1 calc R U .
C41 C 1.1667(4) 0.1371(2) 1.0038(2) 0.0225(8) Uani 1 1 d . . .
C40 C 1.0082(4) 0.1140(2) 0.9747(2) 0.0239(8) Uani 1 1 d . . .
H40 H 0.9468 0.0608 0.9684 0.029 Uiso 1 1 calc R U .
C39 C 0.9418(4) 0.1695(2) 0.9552(2) 0.0192(7) Uani 1 1 d . . .
H39 H 0.8355 0.1540 0.9367 0.023 Uiso 1 1 calc R U .
C43 C 1.3828(5) 0.0987(3) 1.0559(3) 0.0443(12) Uani 1 1 d . . .
H43A H 1.4047 0.0525 1.0676 0.066 Uiso 1 1 calc R U .
H43B H 1.4264 0.1049 1.0155 0.066 Uiso 1 1 calc R U .
H43C H 1.4264 0.1525 1.1057 0.066 Uiso 1 1 calc R U .
C58 C 0.9516(5) 0.1383(3) 0.2427(3) 0.0320(9) Uani 1 1 d . . .
C60 C -0.0020(9) 0.0346(5) 0.4557(6) 0.145(5) Uani 1 1 d D . .
H60A H -0.0082 0.0916 0.4830 0.218 Uiso 1 1 calc R U .
H60B H -0.0896 0.0002 0.4060 0.218 Uiso 1 1 calc R U .
H60C H 0.0900 0.0399 0.4421 0.218 Uiso 1 1 calc R U .
C59 C 0.7633(7) 0.2693(5) 0.1249(4) 0.079(2) Uani 1 1 d . . .
H59A H 0.8649 0.3062 0.1367 0.118 Uiso 1 1 calc R U .
H59B H 0.7619 0.2103 0.1105 0.118 Uiso 1 1 calc R U .
H59C H 0.7334 0.2896 0.1727 0.118 Uiso 1 1 calc R U .
C25 C 1.0583(4) 0.4390(2) 0.6239(2) 0.0133(7) Uani 1 1 d . . .
H25A H 1.1693 0.4643 0.6476 0.016 Uiso 1 1 calc R U .
H25B H 1.0316 0.4071 0.5646 0.016 Uiso 1 1 calc R U .
N1 N 0.9856(3) 0.35674(17) 0.90520(16) 0.0134(6) Uani 1 1 d . . .
N2 N 0.8418(3) 0.32210(18) 0.97663(17) 0.0174(6) Uani 1 1 d . . .
N3 N 0.5742(3) 0.14749(16) 0.55251(16) 0.0118(6) Uani 1 1 d . . .
N4 N 0.3279(3) 0.11896(18) 0.48028(17) 0.0181(6) Uani 1 1 d . . .
N5 N 0.9940(3) 0.51037(17) 0.64036(16) 0.0126(6) Uani 1 1 d . . .
N6 N 0.9940(3) 0.64783(19) 0.67176(19) 0.0211(7) Uani 1 1 d . . .
O1 O 1.2211(3) 0.07835(18) 1.02437(18) 0.0328(7) Uani 1 1 d . . .
O2 O 0.4677(3) -0.08975(16) 0.16012(14) 0.0249(6) Uani 1 1 d . . .
O3 O 1.6113(3) 0.71615(16) 0.59344(17) 0.0273(6) Uani 1 1 d . . .
O4 O 0.0000 0.0000 0.5000 0.345(17) Uani 1 2 d DS . P
O5 O 0.6650(4) 0.2718(2) 0.06152(19) 0.0438(8) Uani 1 1 d . . .
Cl1 Cl 1.03550(16) 0.10806(8) 0.31841(8) 0.0511(3) Uani 1 1 d . . .
Cl2 Cl 0.75416(14) 0.07791(8) 0.19562(9) 0.0602(4) Uani 1 1 d . . .
Cl3 Cl 1.04673(16) 0.12217(8) 0.17031(7) 0.0552(4) Uani 1 1 d . . .
H58 H 0.966(4) 0.198(3) 0.269(2) 0.030(11) Uiso 1 1 d . . .
H61 H 0.721(6) 0.281(3) 0.028(3) 0.063(16) Uiso 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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
C2 C1 C6 117.2(3) .
C2 C1 H1 121.4 .
C6 C1 H1 121.4 .
C17 C16 C15 113.4(3) .
C17 C16 H16A 108.9 .
C15 C16 H16A 108.9 .
C17 C16 H16B 108.9 .
C15 C16 H16B 108.9 .
H16A C16 H16B 107.7 .
C1 C2 C3 122.0(3) .
C1 C2 H2 119.0 .
C3 C2 H2 119.0 .
C4 C3 C2 120.8(3) .
C4 C3 H3 119.6 .
C2 C3 H3 119.6 .
C3 C4 C5 117.9(3) .
C3 C4 H4 121.1 .
C5 C4 H4 121.1 .
C4 C5 N6 128.7(3) .
C4 C5 C6 121.2(3) .
N6 C5 C6 110.1(3) .
N5 C6 C1 133.8(3) .
N5 C6 C5 105.4(3) .
C1 C6 C5 120.9(3) .
N6 C7 N5 112.9(3) .
N6 C7 C8 122.3(3) .
N5 C7 C8 124.7(3) .
C9 C8 C13 118.0(3) .
C9 C8 C7 124.5(3) .
C13 C8 C7 117.4(3) .
C8 C9 C10 121.4(3) .
C8 C9 H9 119.3 .
C10 C9 H9 119.3 .
C11 C10 C9 119.4(3) .
C11 C10 H10 120.3 .
C9 C10 H10 120.3 .
O3 C11 C12 114.7(3) .
O3 C11 C10 125.3(3) .
C12 C11 C10 120.0(3) .
C13 C12 C11 120.2(3) .
C13 C12 H12 119.9 .
C11 C12 H12 119.9 .
C12 C13 C8 121.0(3) .
C12 C13 H13 119.5 .
C8 C13 H13 119.5 .
O3 C14 H14A 109.5 .
O3 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
O3 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C18 C19 C20 119.7(3) .
C18 C19 C23 118.9(3) .
C20 C19 C23 121.5(3) .
C19 C20 C21 120.2(3) .
C19 C20 C26 121.0(3) .
C21 C20 C26 118.8(3) .
C22 C21 C20 119.1(3) .
C22 C21 C27 120.5(3) .
C20 C21 C27 120.4(3) .
C21 C22 C17 121.1(3) .
C21 C22 C29 121.0(3) .
C17 C22 C29 117.9(3) .
C22 C17 C18 119.2(3) .
C22 C17 C16 120.1(3) .
C18 C17 C16 120.8(3) .
C19 C18 C17 120.5(3) .
C19 C18 C25 120.8(3) .
C17 C18 C25 118.7(3) .
C19 C23 C24 113.4(3) .
C19 C23 H23A 108.9 .
C24 C23 H23A 108.9 .
C19 C23 H23B 108.9 .
C24 C23 H23B 108.9 .
H23A C23 H23B 107.7 .
C23 C24 H24A 109.5 .
C23 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C23 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
N1 C26 C20 114.7(3) .
N1 C26 H26A 108.6 .
C20 C26 H26A 108.6 .
N1 C26 H26B 108.6 .
C20 C26 H26B 108.6 .
H26A C26 H26B 107.6 .
C21 C27 C28 112.4(3) .
C21 C27 H27A 109.1 .
C28 C27 H27A 109.1 .
C21 C27 H27B 109.1 .
C28 C27 H27B 109.1 .
H27A C27 H27B 107.9 .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
N3 C29 C22 112.7(2) .
N3 C29 H29A 109.1 .
C22 C29 H29A 109.1 .
N3 C29 H29B 109.1 .
C22 C29 H29B 109.1 .
H29A C29 H29B 107.8 .
C16 C15 H15A 109.5 .
C16 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C16 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C45 C44 C49 117.4(3) .
C45 C44 H44 121.3 .
C49 C44 H44 121.3 .
C44 C45 C46 121.7(3) .
C44 C45 H45 119.2 .
C46 C45 H45 119.2 .
C47 C46 C45 121.0(3) .
C47 C46 H46 119.5 .
C45 C46 H46 119.5 .
C46 C47 C48 118.4(3) .
C46 C47 H47 120.8 .
C48 C47 H47 120.8 .
N4 C48 C47 128.9(3) .
N4 C48 C49 110.7(3) .
C47 C48 C49 120.4(3) .
C44 C49 N3 134.0(3) .
C44 C49 C48 121.1(3) .
N3 C49 C48 105.0(3) .
N4 C50 N3 112.9(3) .
N4 C50 C51 121.2(3) .
N3 C50 C51 125.7(3) .
C52 C51 C56 117.9(3) .
C52 C51 C50 125.6(3) .
C56 C51 C50 116.5(3) .
C55 C56 C51 121.2(3) .
C55 C56 H56 119.4 .
C51 C56 H56 119.4 .
C56 C55 C54 120.2(3) .
C56 C55 H55 119.9 .
C54 C55 H55 119.9 .
O2 C54 C53 125.0(3) .
O2 C54 C55 115.2(3) .
C53 C54 C55 119.8(3) .
C54 C53 C52 119.6(3) .
C54 C53 H53 120.2 .
C52 C53 H53 120.2 .
C53 C52 C51 121.3(3) .
C53 C52 H52 119.3 .
C51 C52 H52 119.3 .
O2 C57 H57A 109.5 .
O2 C57 H57B 109.5 .
H57A C57 H57B 109.5 .
O2 C57 H57C 109.5 .
H57A C57 H57C 109.5 .
H57B C57 H57C 109.5 .
C33 C34 C35 117.1(3) .
C33 C34 H34 121.4 .
C35 C34 H34 121.4 .
C34 C33 C32 121.8(3) .
C34 C33 H33 119.1 .
C32 C33 H33 119.1 .
C31 C32 C33 121.3(3) .
C31 C32 H32 119.4 .
C33 C32 H32 119.4 .
C32 C31 C30 117.7(3) .
C32 C31 H31 121.1 .
C30 C31 H31 121.1 .
N2 C30 C31 129.0(3) .
N2 C30 C35 110.3(3) .
C31 C30 C35 120.7(3) .
C34 C35 N1 133.6(3) .
C34 C35 C30 121.4(3) .
N1 C35 C30 105.0(3) .
N2 C36 N1 112.2(3) .
N2 C36 C38 121.7(3) .
N1 C36 C38 126.1(3) .
C37 C38 C39 118.1(3) .
C37 C38 C36 124.0(3) .
C39 C38 C36 117.7(3) .
C38 C37 C42 121.6(3) .
C38 C37 H37 119.2 .
C42 C37 H37 119.2 .
C41 C42 C37 118.8(3) .
C41 C42 H42 120.6 .
C37 C42 H42 120.6 .
O1 C41 C40 115.3(3) .
O1 C41 C42 124.1(3) .
C40 C41 C42 120.6(3) .
C39 C40 C41 120.1(3) .
C39 C40 H40 119.9 .
C41 C40 H40 119.9 .
C40 C39 C38 120.8(3) .
C40 C39 H39 119.6 .
C38 C39 H39 119.6 .
O1 C43 H43A 109.5 .
O1 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
O1 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
Cl1 C58 Cl3 109.1(2) .
Cl1 C58 Cl2 110.0(2) .
Cl3 C58 Cl2 111.7(2) .
Cl1 C58 H58 108(2) .
Cl3 C58 H58 108(2) .
Cl2 C58 H58 110(2) .
O4 C60 H60A 109.5 .
O4 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
O4 C60 H60C 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
O5 C59 H59A 109.5 .
O5 C59 H59B 109.5 .
H59A C59 H59B 109.5 .
O5 C59 H59C 109.5 .
H59A C59 H59C 109.5 .
H59B C59 H59C 109.5 .
N5 C25 C18 115.0(2) .
N5 C25 H25A 108.5 .
C18 C25 H25A 108.5 .
N5 C25 H25B 108.5 .
C18 C25 H25B 108.5 .
H25A C25 H25B 107.5 .
C36 N1 C35 106.6(3) .
C36 N1 C26 126.9(3) .
C35 N1 C26 126.4(3) .
C36 N2 C30 105.9(3) .
C50 N3 C49 106.2(3) .
C50 N3 C29 126.3(3) .
C49 N3 C29 127.5(3) .
C50 N4 C48 105.2(3) .
C7 N5 C6 106.4(3) .
C7 N5 C25 124.4(3) .
C6 N5 C25 128.6(3) .
C7 N6 C5 105.2(3) .
C41 O1 C43 118.2(3) .
C54 O2 C57 117.2(3) .
C11 O3 C14 117.7(3) .
C60 O4 C60 180.0 2_556
C59 O5 H61 106(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.379(5) .
C1 C6 1.398(4) .
C1 H1 0.9300 .
C16 C17 1.516(4) .
C16 C15 1.530(4) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C2 C3 1.397(5) .
C2 H2 0.9300 .
C3 C4 1.383(5) .
C3 H3 0.9300 .
C4 C5 1.386(5) .
C4 H4 0.9300 .
C5 N6 1.394(4) .
C5 C6 1.403(5) .
C6 N5 1.393(4) .
C7 N6 1.318(4) .
C7 N5 1.382(4) .
C7 C8 1.475(4) .
C8 C9 1.388(5) .
C8 C13 1.403(5) .
C9 C10 1.394(5) .
C9 H9 0.9300 .
C10 C11 1.387(5) .
C10 H10 0.9300 .
C11 O3 1.360(4) .
C11 C12 1.385(5) .
C12 C13 1.378(5) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O3 1.423(5) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C19 C18 1.400(4) .
C19 C20 1.404(4) .
C19 C23 1.522(4) .
C20 C21 1.416(4) .
C20 C26 1.519(4) .
C21 C22 1.399(4) .
C21 C27 1.517(4) .
C22 C17 1.400(4) .
C22 C29 1.520(4) .
C17 C18 1.409(4) .
C18 C25 1.512(4) .
C23 C24 1.526(4) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C26 N1 1.472(4) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.524(5) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 N3 1.473(4) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C44 C45 1.379(5) .
C44 C49 1.398(5) .
C44 H44 0.9300 .
C45 C46 1.405(5) .
C45 H45 0.9300 .
C46 C47 1.367(5) .
C46 H46 0.9300 .
C47 C48 1.399(5) .
C47 H47 0.9300 .
C48 N4 1.382(4) .
C48 C49 1.403(5) .
C49 N3 1.399(4) .
C50 N4 1.321(4) .
C50 N3 1.383(4) .
C50 C51 1.477(4) .
C51 C52 1.392(5) .
C51 C56 1.403(5) .
C56 C55 1.375(5) .
C56 H56 0.9300 .
C55 C54 1.391(5) .
C55 H55 0.9300 .
C54 O2 1.364(4) .
C54 C53 1.387(5) .
C53 C52 1.391(5) .
C53 H53 0.9300 .
C52 H52 0.9300 .
C57 O2 1.428(5) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C34 C33 1.380(5) .
C34 C35 1.393(5) .
C34 H34 0.9300 .
C33 C32 1.401(5) .
C33 H33 0.9300 .
C32 C31 1.375(5) .
C32 H32 0.9300 .
C31 C30 1.397(5) .
C31 H31 0.9300 .
C30 N2 1.377(4) .
C30 C35 1.403(5) .
C35 N1 1.397(4) .
C36 N2 1.323(4) .
C36 N1 1.379(4) .
C36 C38 1.469(5) .
C38 C37 1.391(5) .
C38 C39 1.408(5) .
C37 C42 1.393(5) .
C37 H37 0.9300 .
C42 C41 1.390(5) .
C42 H42 0.9300 .
C41 O1 1.374(4) .
C41 C40 1.388(5) .
C40 C39 1.373(5) .
C40 H40 0.9300 .
C39 H39 0.9300 .
C43 O1 1.424(5) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C58 Cl1 1.757(5) .
C58 Cl3 1.757(4) .
C58 Cl2 1.761(4) .
C58 H58 0.94(4) .
C60 O4 1.181(11) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C59 O5 1.342(6) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C25 N5 1.470(4) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
O4 C60 1.181(11) 2_556
O5 H61 0.94(5) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139203363
