#------------------------------------------------------------------------------
#$Date: 2024-12-06 18:41:39 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296393 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572743.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_1572743
loop_
_publ_author_name
'Valdés, Hugo'
'Alpuente, Nora'
'Salvador, Pedro'
'Hashmi, A Stephen K'
'Ribas, Xavi'
_publ_section_title
;
 CCC-NHC Au(iii) pincer complexes as a reliable platform for isolating
 elusive species.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              17618
_journal_page_last               17628
_journal_paper_doi               10.1039/d4sc02999b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         '2(C30 H35 N6), 6(B F4), C2 H3 N'
_chemical_formula_sum            'C62 H73 B6 F24 N13'
_chemical_formula_weight         1521.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2024-02-20 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                95.25(4)
_cell_angle_beta                 99.16(4)
_cell_angle_gamma                108.37(3)
_cell_formula_units_Z            2
_cell_length_a                   14.84(2)
_cell_length_b                   15.50(2)
_cell_length_c                   16.50(3)
_cell_measurement_reflns_used    8974
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.1310
_cell_measurement_theta_min      2.8878
_cell_volume                     3515(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.1016
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33289
_diffrn_reflns_theta_full        26.20
_diffrn_reflns_theta_max         26.20
_diffrn_reflns_theta_min         2.69
_diffrn_source_type              'Ceramic x-ray tube'
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         13648
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0563P)²+3.2360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                7491
_reflns_number_total             13648
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02999b3.cif
_cod_data_source_block           HV164
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1572736--1572746.cif.
;
_cod_original_cell_volume        3515.(9)
_cod_database_code               1572743
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N7 0.16752(19) 0.11166(18) 0.58118(18) 0.0154(6) Uani d . . . 1.0 . .
N N8 0.1370(2) 0.13009(19) 0.52357(19) 0.0205(7) Uani d . . . 1.0 . .
N N10 0.00095(19) 0.05724(19) 0.76161(17) 0.0183(6) Uani d . . . 1.0 . .
N N12 -0.0621(2) 0.03559(19) 0.87148(17) 0.0202(7) Uani d . . . 1.0 . .
N N24 0.45591(19) 0.11937(17) 0.61543(17) 0.0141(6) Uani d . . . 1.0 . .
N N26 0.60728(18) 0.13705(17) 0.61518(16) 0.0143(6) Uani d . . . 1.0 . .
C C1 0.2088(2) 0.0895(2) 0.6567(2) 0.0148(7) Uani d . . . 1.0 . .
C C2 0.1479(2) 0.0578(2) 0.7111(2) 0.0182(8) Uani d . . . 1.0 . .
C C3 0.1920(2) 0.0424(2) 0.7856(2) 0.0223(8) Uani d . . . 1.0 . .
H H3 0.154193 0.020381 0.825438 0.027 Uiso calc U . R 1.0 . .
C C4 0.2905(3) 0.0584(2) 0.8032(2) 0.0216(8) Uani d . . . 1.0 . .
H H4 0.319295 0.047618 0.85523 0.026 Uiso calc U . R 1.0 . .
C C5 0.3483(2) 0.0899(2) 0.7468(2) 0.0191(8) Uani d . . . 1.0 . .
H H5 0.415886 0.100382 0.760376 0.023 Uiso calc U . R 1.0 . .
C C6 0.3083(2) 0.1060(2) 0.6712(2) 0.0141(7) Uani d . . . 1.0 . .
C C9 0.0392(2) 0.0373(3) 0.6887(2) 0.0228(8) Uani d . . . 1.0 . .
H H9A 0.024851 0.075064 0.64639 0.027 Uiso calc U . R 1.0 . .
H H9AB 0.006941 -0.028224 0.664433 0.027 Uiso calc U . R 1.0 . .
C C11 -0.0442(2) -0.0054(2) 0.8048(2) 0.0213(8) Uani d . . . 1.0 . .
H H11 -0.061084 -0.069994 0.790048 0.026 Uiso calc U . R 1.0 . .
C C13 -0.0269(2) 0.1300(2) 0.8719(2) 0.0206(8) Uani d . . . 1.0 . .
C C14 -0.0245(3) 0.2035(3) 0.9280(2) 0.0292(9) Uani d . . . 1.0 . .
H H14 -0.050077 0.194592 0.977067 0.035 Uiso calc U . R 1.0 . .
C C15 0.0166(3) 0.2894(3) 0.9089(3) 0.0363(10) Uani d . . . 1.0 . .
H H15 0.019905 0.341453 0.945859 0.044 Uiso calc U . R 1.0 . .
C C16 0.0538(3) 0.3029(3) 0.8368(3) 0.0342(10) Uani d . . . 1.0 . .
H H16 0.08043 0.363869 0.825682 0.041 Uiso calc U . R 1.0 . .
C C17 0.0530(3) 0.2304(3) 0.7813(2) 0.0281(9) Uani d . . . 1.0 . .
H H17 0.078533 0.239375 0.732232 0.034 Uiso calc U . R 1.0 . .
C C18 0.0127(2) 0.1440(2) 0.8016(2) 0.0190(8) Uani d . . . 1.0 . .
C C19 -0.1175(3) -0.0131(3) 0.9301(2) 0.0268(9) Uani d . . . 1.0 . .
H H19A -0.097752 0.026746 0.98475 0.032 Uiso calc U . R 1.0 . .
H H19B -0.100959 -0.069384 0.937646 0.032 Uiso calc U . R 1.0 . .
C C20 -0.2245(3) -0.0394(3) 0.9018(3) 0.0421(11) Uani d . . . 1.0 . .
H H20A -0.256923 -0.072346 0.943513 0.051 Uiso calc U P R 0.883(5) A 1
H H20B -0.244557 -0.082419 0.848971 0.051 Uiso calc U P R 0.883(5) A 1
H H20C -0.25121 -0.107205 0.887635 0.051 Uiso calc U P R 0.117(5) A 2
H H20D -0.236261 -0.013944 0.849825 0.051 Uiso calc U P R 0.117(5) A 2
C C21 -0.2584(3) 0.0407(3) 0.8891(3) 0.0433(14) Uani d . P . 0.883(5) A 1
H H21A -0.227347 0.072199 0.846114 0.052 Uiso calc U P R 0.883(5) A 1
H H21B -0.235739 0.084728 0.941468 0.052 Uiso calc U P R 0.883(5) A 1
C C22 -0.3659(4) 0.0171(4) 0.8636(5) 0.069(2) Uani d . P . 0.883(5) A 1
H H22A -0.380884 0.072709 0.853049 0.103 Uiso calc U P R 0.883(5) A 1
H H22B -0.397215 -0.008585 0.908169 0.103 Uiso calc U P R 0.883(5) A 1
H H22C -0.389778 -0.02835 0.812967 0.103 Uiso calc U P R 0.883(5) A 1
C C21' -0.2879(16) -0.008(2) 0.965(2) 0.0433(14) Uani d . P D 0.117(5) A 2
H H21C -0.302104 -0.058366 0.998949 0.052 Uiso calc U P R 0.117(5) A 2
H H21D -0.238551 0.045047 1.003283 0.052 Uiso calc U P R 0.117(5) A 2
C C22' -0.3797(17) 0.020(2) 0.958(3) 0.069(2) Uani d . P D 0.117(5) A 2
H H22D -0.364794 0.082221 0.944027 0.103 Uiso calc U P R 0.117(5) A 2
H H22E -0.402051 0.017306 1.010404 0.103 Uiso calc U P R 0.117(5) A 2
H H22F -0.430535 -0.02313 0.913513 0.103 Uiso calc U P R 0.117(5) A 2
C C23 0.3667(2) 0.1418(2) 0.6072(2) 0.0179(8) Uani d . . . 1.0 . .
H H23A 0.32684 0.115092 0.551038 0.022 Uiso calc U . R 1.0 . .
H H23B 0.383135 0.209365 0.612899 0.022 Uiso calc U . R 1.0 . .
C C25 0.5437(2) 0.1795(2) 0.6189(2) 0.0159(7) Uani d . . . 1.0 . .
H H25 0.558396 0.244167 0.623423 0.019 Uiso calc U . R 1.0 . .
C C27 0.5593(2) 0.0429(2) 0.6086(2) 0.0154(7) Uani d . . . 1.0 . .
C C28 0.5923(2) -0.0310(2) 0.6012(2) 0.0167(7) Uani d . . . 1.0 . .
H H28 0.658526 -0.022805 0.601004 0.02 Uiso calc U . R 1.0 . .
C C29 0.5244(2) -0.1170(2) 0.5940(2) 0.0197(8) Uani d . . . 1.0 . .
H H29 0.543925 -0.169697 0.589095 0.024 Uiso calc U . R 1.0 . .
C C30 0.4274(2) -0.1282(2) 0.5938(2) 0.0192(8) Uani d . . . 1.0 . .
H H30 0.382835 -0.188684 0.588978 0.023 Uiso calc U . R 1.0 . .
C C31 0.3934(2) -0.0554(2) 0.6003(2) 0.0185(8) Uani d . . . 1.0 . .
H H31 0.326975 -0.063726 0.599495 0.022 Uiso calc U . R 1.0 . .
C C32 0.4626(2) 0.0309(2) 0.6082(2) 0.0146(7) Uani d . . . 1.0 . .
C C33 0.7106(2) 0.1802(2) 0.6141(2) 0.0185(8) Uani d . . . 1.0 . .
H H33A 0.722828 0.244854 0.60509 0.022 Uiso calc U . R 1.0 . .
H H33B 0.726805 0.147762 0.566883 0.022 Uiso calc U . R 1.0 . .
C C34 0.7761(2) 0.1783(2) 0.6937(2) 0.0213(8) Uani d . . . 1.0 . .
H H34A 0.844298 0.203542 0.687251 0.026 Uiso calc U . R 1.0 . .
H H34B 0.763428 0.113513 0.70236 0.026 Uiso calc U . R 1.0 . .
C C35 0.7637(3) 0.2320(2) 0.7704(2) 0.0280(9) Uani d . . . 1.0 . .
H H35A 0.695689 0.206413 0.777251 0.034 Uiso calc U . R 1.0 . .
H H35B 0.805625 0.223261 0.819755 0.034 Uiso calc U . R 1.0 . .
C C36 0.7880(3) 0.3339(2) 0.7677(3) 0.0382(10) Uani d . . . 1.0 . .
H H36A 0.854659 0.359707 0.759353 0.057 Uiso calc U . R 1.0 . .
H H36B 0.78194 0.364461 0.820266 0.057 Uiso calc U . R 1.0 . .
H H36C 0.743319 0.343629 0.721826 0.057 Uiso calc U . R 1.0 . .
N N7A 0.3284(2) 0.38491(18) 0.40670(18) 0.0169(6) Uani d . . . 1.0 . .
N N8A 0.3610(2) 0.3637(2) 0.4619(2) 0.0233(7) Uani d . . . 1.0 . .
N N10A 0.5015(2) 0.46742(19) 0.23425(17) 0.0199(7) Uani d . . . 1.0 . .
N N12A 0.5959(2) 0.51401(19) 0.14754(17) 0.0210(7) Uani d . . . 1.0 . .
N N24A 0.04015(19) 0.37622(18) 0.37617(17) 0.0158(6) Uani d . . . 1.0 . .
N N26A -0.11065(19) 0.36252(17) 0.37438(17) 0.0155(6) Uani d . . . 1.0 . .
C C1A 0.2860(2) 0.4091(2) 0.3333(2) 0.0158(7) Uani d . . . 1.0 . .
C C2A 0.3472(2) 0.4465(2) 0.2803(2) 0.0184(8) Uani d . . . 1.0 . .
C C3A 0.3024(2) 0.4627(2) 0.2065(2) 0.0210(8) Uani d . . . 1.0 . .
H H3A 0.340411 0.488986 0.168075 0.025 Uiso calc U . R 1.0 . .
C C4A 0.2035(2) 0.4417(2) 0.1874(2) 0.0213(8) Uani d . . . 1.0 . .
H H4A 0.174238 0.451403 0.135103 0.026 Uiso calc U . R 1.0 . .
C C5A 0.1458(3) 0.4065(2) 0.2429(2) 0.0200(8) Uani d . . . 1.0 . .
H H5A 0.077821 0.394235 0.228854 0.024 Uiso calc U . R 1.0 . .
C C6A 0.1857(2) 0.3893(2) 0.3180(2) 0.0158(7) Uani d . . . 1.0 . .
C C9A 0.4558(2) 0.4711(3) 0.3055(2) 0.0253(9) Uani d . . . 1.0 . .
H H9AA 0.483485 0.533912 0.337612 0.03 Uiso calc U . R 1.0 . .
H H9AC 0.470287 0.428032 0.342136 0.03 Uiso calc U . R 1.0 . .
C C11A 0.5589(2) 0.5391(2) 0.2089(2) 0.0213(8) Uani d . . . 1.0 . .
H H11A 0.571803 0.601196 0.232202 0.026 Uiso calc U . R 1.0 . .
C C13A 0.5605(2) 0.4190(3) 0.1304(2) 0.0226(8) Uani d . . . 1.0 . .
C C14A 0.5747(3) 0.3587(3) 0.0705(2) 0.0294(9) Uani d . . . 1.0 . .
H H14A 0.615065 0.379356 0.031985 0.035 Uiso calc U . R 1.0 . .
C C15A 0.5276(3) 0.2688(3) 0.0703(3) 0.0372(10) Uani d . . . 1.0 . .
H H15A 0.534648 0.225086 0.02974 0.045 Uiso calc U . R 1.0 . .
C C16A 0.4694(3) 0.2369(3) 0.1264(3) 0.0411(11) Uani d . . . 1.0 . .
H H16A 0.439412 0.172512 0.12365 0.049 Uiso calc U . R 1.0 . .
C C17A 0.4531(3) 0.2967(3) 0.1873(3) 0.0343(10) Uani d . . . 1.0 . .
H H17A 0.413047 0.275647 0.225923 0.041 Uiso calc U . R 1.0 . .
C C18A 0.5003(2) 0.3886(2) 0.1863(2) 0.0223(8) Uani d . . . 1.0 . .
C C19A 0.6726(3) 0.5781(3) 0.1129(2) 0.0268(9) Uani d . . . 1.0 . .
H H19C 0.726196 0.553139 0.111783 0.032 Uiso calc U . R 1.0 . .
H H19D 0.698755 0.638002 0.149908 0.032 Uiso calc U . R 1.0 . .
C C20A 0.6365(3) 0.5928(2) 0.0272(2) 0.0280(9) Uani d . . . 1.0 . .
H H20E 0.581017 0.615268 0.027481 0.034 Uiso calc U . R 1.0 . .
H H20F 0.613509 0.533634 -0.010744 0.034 Uiso calc U . R 1.0 . .
C C21A 0.7154(3) 0.6618(2) -0.0041(2) 0.0286(9) Uani d . . . 1.0 . .
H H21E 0.772705 0.641473 0.00116 0.034 Uiso calc U . R 1.0 . .
H H21F 0.692503 0.661351 -0.063919 0.034 Uiso calc U . R 1.0 . .
C C22A 0.7469(3) 0.7592(2) 0.0397(3) 0.0368(10) Uani d . . . 1.0 . .
H H22G 0.796743 0.798928 0.014342 0.055 Uiso calc U . R 1.0 . .
H H22H 0.773264 0.761513 0.098535 0.055 Uiso calc U . R 1.0 . .
H H22I 0.690998 0.780651 0.034769 0.055 Uiso calc U . R 1.0 . .
C C23A 0.1272(2) 0.3509(2) 0.3809(2) 0.0187(8) Uani d . . . 1.0 . .
H H23C 0.108517 0.28302 0.371734 0.022 Uiso calc U . R 1.0 . .
H H23D 0.167818 0.373797 0.437269 0.022 Uiso calc U . R 1.0 . .
C C25A -0.0489(2) 0.3183(2) 0.3672(2) 0.0152(7) Uani d . . . 1.0 . .
H H25A -0.066247 0.253255 0.356861 0.018 Uiso calc U . R 1.0 . .
C C27A -0.0587(2) 0.4561(2) 0.3887(2) 0.0160(7) Uani d . . . 1.0 . .
C C28A -0.0886(2) 0.5317(2) 0.4021(2) 0.0188(8) Uani d . . . 1.0 . .
H H28A -0.154634 0.525189 0.401397 0.023 Uiso calc U . R 1.0 . .
C C29A -0.0175(2) 0.6163(2) 0.4165(2) 0.0194(8) Uani d . . . 1.0 . .
H H29A -0.034795 0.670001 0.424789 0.023 Uiso calc U . R 1.0 . .
C C30A 0.0797(3) 0.6254(2) 0.4194(2) 0.0217(8) Uani d . . . 1.0 . .
H H30A 0.126848 0.685264 0.430519 0.026 Uiso calc U . R 1.0 . .
C C31A 0.1095(2) 0.5506(2) 0.4065(2) 0.0197(8) Uani d . . . 1.0 . .
H H31A 0.175709 0.557108 0.408408 0.024 Uiso calc U . R 1.0 . .
C C32A 0.0376(2) 0.4653(2) 0.3907(2) 0.0153(7) Uani d . . . 1.0 . .
C C33A -0.2155(2) 0.3215(2) 0.3680(2) 0.0209(8) Uani d . . . 1.0 . .
H H33C -0.234964 0.35202 0.414305 0.025 Uiso calc U . R 1.0 . .
H H33D -0.2315 0.255598 0.373705 0.025 Uiso calc U . R 1.0 . .
C C34A -0.2724(3) 0.3302(2) 0.2866(2) 0.0258(9) Uani d . . . 1.0 . .
H H34C -0.255797 0.396191 0.281063 0.031 Uiso calc U . R 1.0 . .
H H34D -0.342366 0.305997 0.287562 0.031 Uiso calc U . R 1.0 . .
C C35A -0.2538(3) 0.2799(3) 0.2115(2) 0.0354(10) Uani d . . . 1.0 . .
H H35C -0.286158 0.296046 0.160701 0.042 Uiso calc U . R 1.0 . .
H H35D -0.183301 0.301455 0.212392 0.042 Uiso calc U . R 1.0 . .
C C36A -0.2892(3) 0.1765(3) 0.2068(3) 0.0503(12) Uani d . . . 1.0 . .
H H36D -0.358385 0.154696 0.208323 0.075 Uiso calc U . R 1.0 . .
H H36E -0.253034 0.159421 0.254109 0.075 Uiso calc U . R 1.0 . .
H H36F -0.279013 0.148251 0.154927 0.075 Uiso calc U . R 1.0 . .
F F2U 0.0456(2) 0.18571(19) 0.13293(17) 0.0646(8) Uani d . . . 1.0 . .
F F3U -0.1157(2) 0.11402(17) 0.10244(15) 0.0708(9) Uani d . . . 1.0 . .
F F4U -0.04152(17) 0.17571(18) 0.23390(13) 0.0482(7) Uani d . . . 1.0 . .
F F5U -0.05469(17) 0.26722(15) 0.13663(17) 0.0523(7) Uani d . . . 1.0 . .
B B1U -0.0413(4) 0.1863(3) 0.1518(3) 0.0340(11) Uani d . . . 1.0 . .
F F2T 0.55199(16) 0.71622(15) 0.14442(15) 0.0428(6) Uani d . . . 1.0 . .
F F3T 0.39348(18) 0.62945(15) 0.11295(13) 0.0465(7) Uani d . . . 1.0 . .
F F4T 0.46428(17) 0.69489(18) 0.24447(14) 0.0479(7) Uani d . . . 1.0 . .
F F5T 0.43802(16) 0.78312(15) 0.14714(18) 0.0546(7) Uani d . . . 1.0 . .
B B1T 0.4616(3) 0.7061(3) 0.1624(3) 0.0310(11) Uani d . . . 1.0 . .
F F2S 0.27302(15) 0.42969(13) 0.67931(13) 0.0314(5) Uani d . . . 1.0 . .
F F3S 0.35506(15) 0.34231(15) 0.63059(13) 0.0352(6) Uani d . . . 1.0 . .
F F4S 0.20634(14) 0.32814(13) 0.55957(12) 0.0286(5) Uani d . . . 1.0 . .
F F5S 0.22371(18) 0.27720(14) 0.68295(13) 0.0416(6) Uani d . . . 1.0 . .
B B1S 0.2637(3) 0.3448(3) 0.6378(3) 0.0213(9) Uani d . . . 1.0 . .
F F2R 0.69415(15) 0.47160(13) 0.48913(13) 0.0318(5) Uani d . . . 1.0 . .
F F3R 0.56084(18) 0.35372(15) 0.41885(14) 0.0471(7) Uani d . . . 1.0 . .
F F4R 0.56001(18) 0.4277(2) 0.5395(2) 0.0828(11) Uani d . . . 1.0 . .
F F5R 0.65009(18) 0.33491(17) 0.53249(19) 0.0682(9) Uani d . . . 1.0 . .
B B1R 0.6153(3) 0.3964(3) 0.4952(3) 0.0199(9) Uani d . . . 1.0 . .
F F2Q 0.29470(18) 0.21923(14) 0.30718(14) 0.0444(6) Uani d . . . 1.0 . .
F F3Q 0.22702(14) 0.06599(13) 0.30321(12) 0.0274(5) Uani d . . . 1.0 . .
F F4Q 0.14711(15) 0.16062(15) 0.33861(14) 0.0382(6) Uani d . . . 1.0 . .
F F5Q 0.28111(14) 0.16193(13) 0.42670(12) 0.0244(5) Uani d . . . 1.0 . .
B B1Q 0.2379(3) 0.1517(3) 0.3445(3) 0.0213(9) Uani d . . . 1.0 . .
F F2P 0.94113(15) 0.07219(15) 0.45698(15) 0.0453(7) Uani d . . . 1.0 . .
F F3P 0.80746(14) 0.03658(12) 0.51213(12) 0.0250(5) Uani d . . . 1.0 . .
F F4P 0.85023(15) 0.16593(15) 0.45458(15) 0.0445(6) Uani d . . . 1.0 . .
F F5P 0.94157(16) 0.15765(14) 0.57408(13) 0.0356(6) Uani d . . . 1.0 . .
B B1P 0.8850(3) 0.1086(3) 0.4993(3) 0.0195(9) Uani d . . . 1.0 . .
N N1M 0.1599(4) 0.5228(3) -0.0309(4) 0.0897(17) Uani d . . . 1.0 . .
C C2M 0.1824(3) 0.5976(4) -0.0152(3) 0.0506(13) Uani d . . . 1.0 . .
C C3M 0.2148(3) 0.6973(3) 0.0055(3) 0.0425(11) Uani d . . . 1.0 . .
H H3MA 0.200909 0.724032 -0.044673 0.064 Uiso calc U . R 1.0 . .
H H3MB 0.284747 0.720658 0.027878 0.064 Uiso calc U . R 1.0 . .
H H3MC 0.180679 0.714426 0.047078 0.064 Uiso calc U . R 1.0 . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N8 N7 C1 . . 178.8(3) ?
C11 N10 C18 . . 108.8(3) ?
C11 N10 C9 . . 124.9(3) ?
C18 N10 C9 . . 126.1(3) ?
C11 N12 C13 . . 108.3(3) ?
C11 N12 C19 . . 124.5(3) ?
C13 N12 C19 . . 127.0(3) ?
C25 N24 C32 . . 108.1(3) ?
C25 N24 C23 . . 124.9(3) ?
C32 N24 C23 . . 126.3(3) ?
C25 N26 C27 . . 108.3(3) ?
C25 N26 C33 . . 126.4(3) ?
C27 N26 C33 . . 125.2(3) ?
C2 C1 C6 . . 125.8(3) ?
C2 C1 N7 . . 117.5(3) ?
C6 C1 N7 . . 116.7(3) ?
C3 C2 C1 . . 115.5(3) ?
C3 C2 C9 . . 122.1(3) ?
C1 C2 C9 . . 122.4(3) ?
C2 C3 C4 . . 120.9(3) ?
C2 C3 H3 . . 119.5 ?
C4 C3 H3 . . 119.5 ?
C3 C4 C5 . . 121.5(3) ?
C3 C4 H4 . . 119.3 ?
C5 C4 H4 . . 119.3 ?
C6 C5 C4 . . 120.3(3) ?
C6 C5 H5 . . 119.9 ?
C4 C5 H5 . . 119.9 ?
C5 C6 C1 . . 116.0(3) ?
C5 C6 C23 . . 123.3(3) ?
C1 C6 C23 . . 120.6(3) ?
N10 C9 C2 . . 111.0(3) ?
N10 C9 H9A . . 109.4 ?
C2 C9 H9A . . 109.4 ?
N10 C9 H9AB . . 109.4 ?
C2 C9 H9AB . . 109.4 ?
H9A C9 H9AB . . 108.0 ?
N12 C11 N10 . . 110.0(3) ?
N12 C11 H11 . . 125.0 ?
N10 C11 H11 . . 125.0 ?
C18 C13 C14 . . 121.2(3) ?
C18 C13 N12 . . 107.0(3) ?
C14 C13 N12 . . 131.8(3) ?
C15 C14 C13 . . 116.4(4) ?
C15 C14 H14 . . 121.8 ?
C13 C14 H14 . . 121.8 ?
C14 C15 C16 . . 122.2(4) ?
C14 C15 H15 . . 118.9 ?
C16 C15 H15 . . 118.9 ?
C17 C16 C15 . . 121.9(4) ?
C17 C16 H16 . . 119.0 ?
C15 C16 H16 . . 119.0 ?
C16 C17 C18 . . 115.6(4) ?
C16 C17 H17 . . 122.2 ?
C18 C17 H17 . . 122.2 ?
C17 C18 C13 . . 122.7(3) ?
C17 C18 N10 . . 131.3(3) ?
C13 C18 N10 . . 106.0(3) ?
N12 C19 C20 . . 113.1(3) ?
N12 C19 H19A . . 109.0 ?
C20 C19 H19A . . 109.0 ?
N12 C19 H19B . . 109.0 ?
C20 C19 H19B . . 109.0 ?
H19A C19 H19B . . 107.8 ?
C19 C20 C21 . . 113.8(4) ?
C19 C20 C21' . . 118.7(11) ?
C19 C20 H20A . . 108.8 ?
C21 C20 H20A . . 108.8 ?
C19 C20 H20B . . 108.8 ?
C21 C20 H20B . . 108.8 ?
H20A C20 H20B . . 107.7 ?
C19 C20 H20C . . 107.6 ?
C21' C20 H20C . . 107.6 ?
C19 C20 H20D . . 107.6 ?
C21' C20 H20D . . 107.6 ?
H20C C20 H20D . . 107.1 ?
C20 C21 C22 . . 115.2(4) ?
C20 C21 H21A . . 108.5 ?
C22 C21 H21A . . 108.5 ?
C20 C21 H21B . . 108.5 ?
C22 C21 H21B . . 108.5 ?
H21A C21 H21B . . 107.5 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C22' C21' C20 . . 137.(3) ?
C22' C21' H21C . . 102.9 ?
C20 C21' H21C . . 102.9 ?
C22' C21' H21D . . 102.9 ?
C20 C21' H21D . . 102.8 ?
H21C C21' H21D . . 105.0 ?
C21' C22' H22D . . 109.5 ?
C21' C22' H22E . . 109.5 ?
H22D C22' H22E . . 109.5 ?
C21' C22' H22F . . 109.5 ?
H22D C22' H22F . . 109.5 ?
H22E C22' H22F . . 109.5 ?
N24 C23 C6 . . 112.4(3) ?
N24 C23 H23A . . 109.1 ?
C6 C23 H23A . . 109.1 ?
N24 C23 H23B . . 109.1 ?
C6 C23 H23B . . 109.1 ?
H23A C23 H23B . . 107.9 ?
N26 C25 N24 . . 110.7(3) ?
N26 C25 H25 . . 124.6 ?
N24 C25 H25 . . 124.6 ?
C28 C27 C32 . . 121.7(3) ?
C28 C27 N26 . . 131.3(3) ?
C32 C27 N26 . . 107.0(3) ?
C29 C28 C27 . . 116.6(3) ?
C29 C28 H28 . . 121.7 ?
C27 C28 H28 . . 121.7 ?
C28 C29 C30 . . 121.2(3) ?
C28 C29 H29 . . 119.4 ?
C30 C29 H29 . . 119.4 ?
C31 C30 C29 . . 122.9(3) ?
C31 C30 H30 . . 118.5 ?
C29 C30 H30 . . 118.5 ?
C30 C31 C32 . . 115.4(3) ?
C30 C31 H31 . . 122.3 ?
C32 C31 H31 . . 122.3 ?
C27 C32 C31 . . 122.3(3) ?
C27 C32 N24 . . 105.8(3) ?
C31 C32 N24 . . 131.9(3) ?
N26 C33 C34 . . 112.6(3) ?
N26 C33 H33A . . 109.1 ?
C34 C33 H33A . . 109.1 ?
N26 C33 H33B . . 109.1 ?
C34 C33 H33B . . 109.1 ?
H33A C33 H33B . . 107.8 ?
C33 C34 C35 . . 114.4(3) ?
C33 C34 H34A . . 108.7 ?
C35 C34 H34A . . 108.7 ?
C33 C34 H34B . . 108.7 ?
C35 C34 H34B . . 108.7 ?
H34A C34 H34B . . 107.6 ?
C36 C35 C34 . . 114.0(3) ?
C36 C35 H35A . . 108.7 ?
C34 C35 H35A . . 108.7 ?
C36 C35 H35B . . 108.7 ?
C34 C35 H35B . . 108.7 ?
H35A C35 H35B . . 107.6 ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
N8A N7A C1A . . 177.7(3) ?
C11A N10A C18A . . 108.1(3) ?
C11A N10A C9A . . 125.2(3) ?
C18A N10A C9A . . 126.4(3) ?
C11A N12A C13A . . 107.9(3) ?
C11A N12A C19A . . 124.0(3) ?
C13A N12A C19A . . 127.6(3) ?
C25A N24A C32A . . 108.2(3) ?
C25A N24A C23A . . 125.5(3) ?
C32A N24A C23A . . 125.9(3) ?
C25A N26A C27A . . 107.8(3) ?
C25A N26A C33A . . 126.8(3) ?
C27A N26A C33A . . 125.5(3) ?
C2A C1A C6A . . 125.6(3) ?
C2A C1A N7A . . 117.1(3) ?
C6A C1A N7A . . 117.3(3) ?
C3A C2A C1A . . 115.5(3) ?
C3A C2A C9A . . 123.3(3) ?
C1A C2A C9A . . 121.2(3) ?
C4A C3A C2A . . 121.2(3) ?
C4A C3A H3A . . 119.4 ?
C2A C3A H3A . . 119.4 ?
C3A C4A C5A . . 121.3(3) ?
C3A C4A H4A . . 119.3 ?
C5A C4A H4A . . 119.3 ?
C6A C5A C4A . . 120.6(3) ?
C6A C5A H5A . . 119.7 ?
C4A C5A H5A . . 119.7 ?
C5A C6A C1A . . 115.8(3) ?
C5A C6A C23A . . 123.4(3) ?
C1A C6A C23A . . 120.8(3) ?
N10A C9A C2A . . 112.1(3) ?
N10A C9A H9AA . . 109.2 ?
C2A C9A H9AA . . 109.2 ?
N10A C9A H9AC . . 109.2 ?
C2A C9A H9AC . . 109.2 ?
H9AA C9A H9AC . . 107.9 ?
N12A C11A N10A . . 111.5(3) ?
N12A C11A H11A . . 124.3 ?
N10A C11A H11A . . 124.3 ?
C14A C13A N12A . . 131.1(3) ?
C14A C13A C18A . . 122.0(4) ?
N12A C13A C18A . . 106.8(3) ?
C15A C14A C13A . . 115.7(4) ?
C15A C14A H14A . . 122.1 ?
C13A C14A H14A . . 122.1 ?
C14A C15A C16A . . 123.2(4) ?
C14A C15A H15A . . 118.4 ?
C16A C15A H15A . . 118.4 ?
C15A C16A C17A . . 122.2(4) ?
C15A C16A H16A . . 118.9 ?
C17A C16A H16A . . 118.9 ?
C18A C17A C16A . . 114.3(4) ?
C18A C17A H17A . . 122.9 ?
C16A C17A H17A . . 122.9 ?
C17A C18A N10A . . 131.7(4) ?
C17A C18A C13A . . 122.6(4) ?
N10A C18A C13A . . 105.7(3) ?
N12A C19A C20A . . 112.8(3) ?
N12A C19A H19C . . 109.0 ?
C20A C19A H19C . . 109.0 ?
N12A C19A H19D . . 109.0 ?
C20A C19A H19D . . 109.0 ?
H19C C19A H19D . . 107.8 ?
C19A C20A C21A . . 111.1(3) ?
C19A C20A H20E . . 109.4 ?
C21A C20A H20E . . 109.4 ?
C19A C20A H20F . . 109.4 ?
C21A C20A H20F . . 109.4 ?
H20E C20A H20F . . 108.0 ?
C22A C21A C20A . . 115.4(3) ?
C22A C21A H21E . . 108.4 ?
C20A C21A H21E . . 108.4 ?
C22A C21A H21F . . 108.4 ?
C20A C21A H21F . . 108.4 ?
H21E C21A H21F . . 107.5 ?
C21A C22A H22G . . 109.5 ?
C21A C22A H22H . . 109.5 ?
H22G C22A H22H . . 109.5 ?
C21A C22A H22I . . 109.5 ?
H22G C22A H22I . . 109.5 ?
H22H C22A H22I . . 109.5 ?
N24A C23A C6A . . 112.3(3) ?
N24A C23A H23C . . 109.1 ?
C6A C23A H23C . . 109.1 ?
N24A C23A H23D . . 109.1 ?
C6A C23A H23D . . 109.1 ?
H23C C23A H23D . . 107.9 ?
N24A C25A N26A . . 111.1(3) ?
N24A C25A H25A . . 124.5 ?
N26A C25A H25A . . 124.5 ?
C32A C27A N26A . . 107.0(3) ?
C32A C27A C28A . . 122.1(3) ?
N26A C27A C28A . . 130.9(3) ?
C29A C28A C27A . . 116.2(3) ?
C29A C28A H28A . . 121.9 ?
C27A C28A H28A . . 121.9 ?
C28A C29A C30A . . 121.6(3) ?
C28A C29A H29A . . 119.2 ?
C30A C29A H29A . . 119.2 ?
C31A C30A C29A . . 122.2(3) ?
C31A C30A H30A . . 118.9 ?
C29A C30A H30A . . 118.9 ?
C30A C31A C32A . . 116.2(3) ?
C30A C31A H31A . . 121.9 ?
C32A C31A H31A . . 121.9 ?
C31A C32A C27A . . 121.7(3) ?
C31A C32A N24A . . 132.3(3) ?
C27A C32A N24A . . 106.0(3) ?
N26A C33A C34A . . 112.3(3) ?
N26A C33A H33C . . 109.1 ?
C34A C33A H33C . . 109.1 ?
N26A C33A H33D . . 109.1 ?
C34A C33A H33D . . 109.1 ?
H33C C33A H33D . . 107.9 ?
C33A C34A C35A . . 113.8(3) ?
C33A C34A H34C . . 108.8 ?
C35A C34A H34C . . 108.8 ?
C33A C34A H34D . . 108.8 ?
C35A C34A H34D . . 108.8 ?
H34C C34A H34D . . 107.7 ?
C36A C35A C34A . . 113.8(4) ?
C36A C35A H35C . . 108.8 ?
C34A C35A H35C . . 108.8 ?
C36A C35A H35D . . 108.8 ?
C34A C35A H35D . . 108.8 ?
H35C C35A H35D . . 107.7 ?
C35A C36A H36D . . 109.5 ?
C35A C36A H36E . . 109.5 ?
H36D C36A H36E . . 109.5 ?
C35A C36A H36F . . 109.5 ?
H36D C36A H36F . . 109.5 ?
H36E C36A H36F . . 109.5 ?
F5U B1U F2U . . 109.3(4) ?
F5U B1U F4U . . 110.8(4) ?
F2U B1U F4U . . 109.7(4) ?
F5U B1U F3U . . 109.1(4) ?
F2U B1U F3U . . 109.2(4) ?
F4U B1U F3U . . 108.7(4) ?
F4T B1T F5T . . 110.6(4) ?
F4T B1T F3T . . 109.1(4) ?
F5T B1T F3T . . 109.5(3) ?
F4T B1T F2T . . 108.9(3) ?
F5T B1T F2T . . 109.0(4) ?
F3T B1T F2T . . 109.7(4) ?
F5S B1S F2S . . 109.5(3) ?
F5S B1S F4S . . 109.7(3) ?
F2S B1S F4S . . 111.0(3) ?
F5S B1S F3S . . 108.0(3) ?
F2S B1S F3S . . 109.2(3) ?
F4S B1S F3S . . 109.3(3) ?
F4R B1R F3R . . 108.9(3) ?
F4R B1R F5R . . 112.5(4) ?
F3R B1R F5R . . 108.3(3) ?
F4R B1R F2R . . 107.6(3) ?
F3R B1R F2R . . 111.6(3) ?
F5R B1R F2R . . 108.0(3) ?
F5Q B1Q F2Q . . 109.1(3) ?
F5Q B1Q F3Q . . 110.9(3) ?
F2Q B1Q F3Q . . 109.4(3) ?
F5Q B1Q F4Q . . 109.8(3) ?
F2Q B1Q F4Q . . 109.1(3) ?
F3Q B1Q F4Q . . 108.5(3) ?
F4P B1P F5P . . 109.4(3) ?
F4P B1P F2P . . 111.0(3) ?
F5P B1P F2P . . 108.3(3) ?
F4P B1P F3P . . 109.2(3) ?
F5P B1P F3P . . 110.6(3) ?
F2P B1P F3P . . 108.3(3) ?
N1M C2M C3M . . 178.6(6) ?
C2M C3M H3MA . . 109.5 ?
C2M C3M H3MB . . 109.5 ?
H3MA C3M H3MB . . 109.5 ?
C2M C3M H3MC . . 109.5 ?
H3MA C3M H3MC . . 109.5 ?
H3MB C3M H3MC . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N7 N8 . 1.088(4) ?
N7 C1 . 1.419(5) ?
N10 C11 . 1.330(5) ?
N10 C18 . 1.388(5) ?
N10 C9 . 1.457(4) ?
N12 C11 . 1.325(4) ?
N12 C13 . 1.389(5) ?
N12 C19 . 1.475(5) ?
N24 C25 . 1.330(4) ?
N24 C32 . 1.402(4) ?
N24 C23 . 1.460(4) ?
N26 C25 . 1.315(4) ?
N26 C27 . 1.392(4) ?
N26 C33 . 1.471(4) ?
C1 C2 . 1.387(5) ?
C1 C6 . 1.392(5) ?
C2 C3 . 1.374(5) ?
C2 C9 . 1.519(5) ?
C3 C4 . 1.380(5) ?
C3 H3 . 0.95 ?
C4 C5 . 1.382(5) ?
C4 H4 . 0.95 ?
C5 C6 . 1.373(5) ?
C5 H5 . 0.95 ?
C6 C23 . 1.506(5) ?
C9 H9A . 0.99 ?
C9 H9AB . 0.99 ?
C11 H11 . 0.95 ?
C13 C18 . 1.386(5) ?
C13 C14 . 1.388(5) ?
C14 C15 . 1.368(6) ?
C14 H14 . 0.95 ?
C15 C16 . 1.393(6) ?
C15 H15 . 0.95 ?
C16 C17 . 1.380(5) ?
C16 H16 . 0.95 ?
C17 C18 . 1.380(5) ?
C17 H17 . 0.95 ?
C19 C20 . 1.492(6) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 C21 . 1.498(6) ?
C20 C21' . 1.65(3) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C20 H20C . 0.99 ?
C20 H20D . 0.99 ?
C21 C22 . 1.498(7) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C21' C22' . 1.540(2) ?
C21' H21C . 0.99 ?
C21' H21D . 0.99 ?
C22' H22D . 0.98 ?
C22' H22E . 0.98 ?
C22' H22F . 0.98 ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C25 H25 . 0.95 ?
C27 C28 . 1.384(5) ?
C27 C32 . 1.386(5) ?
C28 C29 . 1.376(5) ?
C28 H28 . 0.95 ?
C29 C30 . 1.393(5) ?
C29 H29 . 0.95 ?
C30 C31 . 1.376(5) ?
C30 H30 . 0.95 ?
C31 C32 . 1.386(5) ?
C31 H31 . 0.95 ?
C33 C34 . 1.513(5) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 C35 . 1.520(5) ?
C34 H34A . 0.99 ?
C34 H34B . 0.99 ?
C35 C36 . 1.512(5) ?
C35 H35A . 0.99 ?
C35 H35B . 0.99 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
N7A N8A . 1.088(4) ?
N7A C1A . 1.412(5) ?
N10A C11A . 1.318(4) ?
N10A C18A . 1.388(5) ?
N10A C9A . 1.453(5) ?
N12A C11A . 1.311(4) ?
N12A C13A . 1.383(5) ?
N12A C19A . 1.485(5) ?
N24A C25A . 1.319(4) ?
N24A C32A . 1.394(4) ?
N24A C23A . 1.457(4) ?
N26A C25A . 1.319(4) ?
N26A C27A . 1.389(4) ?
N26A C33A . 1.466(5) ?
C1A C2A . 1.392(5) ?
C1A C6A . 1.397(5) ?
C2A C3A . 1.375(5) ?
C2A C9A . 1.511(5) ?
C3A C4A . 1.375(5) ?
C3A H3A . 0.95 ?
C4A C5A . 1.383(5) ?
C4A H4A . 0.95 ?
C5A C6A . 1.372(5) ?
C5A H5A . 0.95 ?
C6A C23A . 1.503(5) ?
C9A H9AA . 0.99 ?
C9A H9AC . 0.99 ?
C11A H11A . 0.95 ?
C13A C14A . 1.384(5) ?
C13A C18A . 1.395(5) ?
C14A C15A . 1.348(6) ?
C14A H14A . 0.95 ?
C15A C16A . 1.383(6) ?
C15A H15A . 0.95 ?
C16A C17A . 1.405(6) ?
C16A H16A . 0.95 ?
C17A C18A . 1.377(5) ?
C17A H17A . 0.95 ?
C19A C20A . 1.494(5) ?
C19A H19C . 0.99 ?
C19A H19D . 0.99 ?
C20A C21A . 1.512(5) ?
C20A H20E . 0.99 ?
C20A H20F . 0.99 ?
C21A C22A . 1.506(5) ?
C21A H21E . 0.99 ?
C21A H21F . 0.99 ?
C22A H22G . 0.98 ?
C22A H22H . 0.98 ?
C22A H22I . 0.98 ?
C23A H23C . 0.99 ?
C23A H23D . 0.99 ?
C25A H25A . 0.95 ?
C27A C32A . 1.385(5) ?
C27A C28A . 1.390(5) ?
C28A C29A . 1.371(5) ?
C28A H28A . 0.95 ?
C29A C30A . 1.398(5) ?
C29A H29A . 0.95 ?
C30A C31A . 1.376(5) ?
C30A H30A . 0.95 ?
C31A C32A . 1.383(5) ?
C31A H31A . 0.95 ?
C33A C34A . 1.510(5) ?
C33A H33C . 0.99 ?
C33A H33D . 0.99 ?
C34A C35A . 1.512(6) ?
C34A H34C . 0.99 ?
C34A H34D . 0.99 ?
C35A C36A . 1.513(6) ?
C35A H35C . 0.99 ?
C35A H35D . 0.99 ?
C36A H36D . 0.98 ?
C36A H36E . 0.98 ?
C36A H36F . 0.98 ?
F2U B1U . 1.376(6) ?
F3U B1U . 1.380(6) ?
F4U B1U . 1.379(5) ?
F5U B1U . 1.369(5) ?
F2T B1T . 1.382(5) ?
F3T B1T . 1.379(5) ?
F4T B1T . 1.377(6) ?
F5T B1T . 1.380(5) ?
F2S B1S . 1.381(5) ?
F3S B1S . 1.392(5) ?
F4S B1S . 1.381(5) ?
F5S B1S . 1.377(5) ?
F2R B1R . 1.392(5) ?
F3R B1R . 1.366(5) ?
F4R B1R . 1.348(5) ?
F5R B1R . 1.367(5) ?
F2Q B1Q . 1.382(5) ?
F3Q B1Q . 1.385(5) ?
F4Q B1Q . 1.386(5) ?
F5Q B1Q . 1.377(5) ?
F2P B1P . 1.383(5) ?
F3P B1P . 1.387(5) ?
F4P B1P . 1.374(5) ?
F5P B1P . 1.379(5) ?
N1M C2M . 1.093(6) ?
C2M C3M . 1.456(7) ?
C3M H3MA . 0.98 ?
C3M H3MB . 0.98 ?
C3M H3MC . 0.98 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 0.3(5) ?
N7 C1 C2 C3 . . . . -176.3(3) ?
C6 C1 C2 C9 . . . . -177.1(3) ?
N7 C1 C2 C9 . . . . 6.3(5) ?
C1 C2 C3 C4 . . . . 0.2(5) ?
C9 C2 C3 C4 . . . . 177.7(3) ?
C2 C3 C4 C5 . . . . -0.4(5) ?
C3 C4 C5 C6 . . . . 0.0(5) ?
C4 C5 C6 C1 . . . . 0.5(5) ?
C4 C5 C6 C23 . . . . 179.0(3) ?
C2 C1 C6 C5 . . . . -0.6(5) ?
N7 C1 C6 C5 . . . . 175.9(3) ?
C2 C1 C6 C23 . . . . -179.2(3) ?
N7 C1 C6 C23 . . . . -2.6(4) ?
C11 N10 C9 C2 . . . . -100.5(4) ?
C18 N10 C9 C2 . . . . 73.5(4) ?
C3 C2 C9 N10 . . . . 35.8(5) ?
C1 C2 C9 N10 . . . . -147.0(3) ?
C13 N12 C11 N10 . . . . 0.0(4) ?
C19 N12 C11 N10 . . . . 175.4(3) ?
C18 N10 C11 N12 . . . . -0.5(4) ?
C9 N10 C11 N12 . . . . 174.4(3) ?
C11 N12 C13 C18 . . . . 0.5(4) ?
C19 N12 C13 C18 . . . . -174.8(3) ?
C11 N12 C13 C14 . . . . -178.0(4) ?
C19 N12 C13 C14 . . . . 6.7(6) ?
C18 C13 C14 C15 . . . . 1.5(5) ?
N12 C13 C14 C15 . . . . 179.8(4) ?
C13 C14 C15 C16 . . . . 0.3(6) ?
C14 C15 C16 C17 . . . . -1.3(6) ?
C15 C16 C17 C18 . . . . 0.3(5) ?
C16 C17 C18 C13 . . . . 1.6(5) ?
C16 C17 C18 N10 . . . . -179.1(3) ?
C14 C13 C18 C17 . . . . -2.6(5) ?
N12 C13 C18 C17 . . . . 178.7(3) ?
C14 C13 C18 N10 . . . . 178.0(3) ?
N12 C13 C18 N10 . . . . -0.7(4) ?
C11 N10 C18 C17 . . . . -178.6(4) ?
C9 N10 C18 C17 . . . . 6.6(6) ?
C11 N10 C18 C13 . . . . 0.7(4) ?
C9 N10 C18 C13 . . . . -174.0(3) ?
C11 N12 C19 C20 . . . . -83.2(4) ?
C13 N12 C19 C20 . . . . 91.4(4) ?
N12 C19 C20 C21 . . . . -59.3(5) ?
N12 C19 C20 C21' . . . . -126.5(12) ?
C19 C20 C21 C22 . . . . -177.9(5) ?
C19 C20 C21' C22' . . . . 148.(3) ?
C25 N24 C23 C6 . . . . -129.4(3) ?
C32 N24 C23 C6 . . . . 61.1(4) ?
C5 C6 C23 N24 . . . . 25.5(4) ?
C1 C6 C23 N24 . . . . -156.1(3) ?
C27 N26 C25 N24 . . . . 0.2(4) ?
C33 N26 C25 N24 . . . . 177.5(3) ?
C32 N24 C25 N26 . . . . -0.5(4) ?
C23 N24 C25 N26 . . . . -171.6(3) ?
C25 N26 C27 C28 . . . . 178.5(3) ?
C33 N26 C27 C28 . . . . 1.1(6) ?
C25 N26 C27 C32 . . . . 0.3(4) ?
C33 N26 C27 C32 . . . . -177.1(3) ?
C32 C27 C28 C29 . . . . -0.5(5) ?
N26 C27 C28 C29 . . . . -178.5(3) ?
C27 C28 C29 C30 . . . . 0.4(5) ?
C28 C29 C30 C31 . . . . 0.3(5) ?
C29 C30 C31 C32 . . . . -0.7(5) ?
C28 C27 C32 C31 . . . . 0.0(5) ?
N26 C27 C32 C31 . . . . 178.4(3) ?
C28 C27 C32 N24 . . . . -179.0(3) ?
N26 C27 C32 N24 . . . . -0.6(4) ?
C30 C31 C32 C27 . . . . 0.6(5) ?
C30 C31 C32 N24 . . . . 179.4(3) ?
C25 N24 C32 C27 . . . . 0.7(4) ?
C23 N24 C32 C27 . . . . 171.6(3) ?
C25 N24 C32 C31 . . . . -178.2(3) ?
C23 N24 C32 C31 . . . . -7.3(6) ?
C25 N26 C33 C34 . . . . 109.9(4) ?
C27 N26 C33 C34 . . . . -73.2(4) ?
N26 C33 C34 C35 . . . . -63.0(4) ?
C33 C34 C35 C36 . . . . -62.5(4) ?
C6A C1A C2A C3A . . . . -1.4(5) ?
N7A C1A C2A C3A . . . . 175.3(3) ?
C6A C1A C2A C9A . . . . 175.9(3) ?
N7A C1A C2A C9A . . . . -7.5(5) ?
C1A C2A C3A C4A . . . . -0.8(5) ?
C9A C2A C3A C4A . . . . -178.0(3) ?
C2A C3A C4A C5A . . . . 2.4(5) ?
C3A C4A C5A C6A . . . . -1.9(5) ?
C4A C5A C6A C1A . . . . -0.2(5) ?
C4A C5A C6A C23A . . . . -179.8(3) ?
C2A C1A C6A C5A . . . . 1.9(5) ?
N7A C1A C6A C5A . . . . -174.7(3) ?
C2A C1A C6A C23A . . . . -178.5(3) ?
N7A C1A C6A C23A . . . . 4.8(4) ?
C11A N10A C9A C2A . . . . 111.2(4) ?
C18A N10A C9A C2A . . . . -75.5(4) ?
C3A C2A C9A N10A . . . . -29.9(5) ?
C1A C2A C9A N10A . . . . 153.1(3) ?
C13A N12A C11A N10A . . . . 0.3(4) ?
C19A N12A C11A N10A . . . . -172.0(3) ?
C18A N10A C11A N12A . . . . 0.2(4) ?
C9A N10A C11A N12A . . . . 174.5(3) ?
C11A N12A C13A C14A . . . . 178.0(4) ?
C19A N12A C13A C14A . . . . -10.1(6) ?
C11A N12A C13A C18A . . . . -0.6(4) ?
C19A N12A C13A C18A . . . . 171.3(3) ?
N12A C13A C14A C15A . . . . -179.2(4) ?
C18A C13A C14A C15A . . . . -0.7(5) ?
C13A C14A C15A C16A . . . . -0.8(6) ?
C14A C15A C16A C17A . . . . 1.4(6) ?
C15A C16A C17A C18A . . . . -0.4(6) ?
C16A C17A C18A N10A . . . . 178.7(3) ?
C16A C17A C18A C13A . . . . -1.2(5) ?
C11A N10A C18A C17A . . . . 179.6(4) ?
C9A N10A C18A C17A . . . . 5.4(6) ?
C11A N10A C18A C13A . . . . -0.5(4) ?
C9A N10A C18A C13A . . . . -174.8(3) ?
C14A C13A C18A C17A . . . . 1.8(5) ?
N12A C13A C18A C17A . . . . -179.4(3) ?
C14A C13A C18A N10A . . . . -178.1(3) ?
N12A C13A C18A N10A . . . . 0.7(4) ?
C11A N12A C19A C20A . . . . -110.6(4) ?
C13A N12A C19A C20A . . . . 78.7(4) ?
N12A C19A C20A C21A . . . . 177.3(3) ?
C19A C20A C21A C22A . . . . -68.2(4) ?
C25A N24A C23A C6A . . . . 125.7(3) ?
C32A N24A C23A C6A . . . . -62.9(4) ?
C5A C6A C23A N24A . . . . -28.9(4) ?
C1A C6A C23A N24A . . . . 151.6(3) ?
C32A N24A C25A N26A . . . . 0.2(4) ?
C23A N24A C25A N26A . . . . 172.9(3) ?
C27A N26A C25A N24A . . . . 0.4(4) ?
C33A N26A C25A N24A . . . . 179.9(3) ?
C25A N26A C27A C32A . . . . -0.8(4) ?
C33A N26A C27A C32A . . . . 179.6(3) ?
C25A N26A C27A C28A . . . . -178.6(4) ?
C33A N26A C27A C28A . . . . 1.8(6) ?
C32A C27A C28A C29A . . . . 0.8(5) ?
N26A C27A C28A C29A . . . . 178.4(3) ?
C27A C28A C29A C30A . . . . -1.4(5) ?
C28A C29A C30A C31A . . . . 1.1(6) ?
C29A C30A C31A C32A . . . . -0.1(5) ?
C30A C31A C32A C27A . . . . -0.5(5) ?
C30A C31A C32A N24A . . . . -179.0(3) ?
N26A C27A C32A C31A . . . . -177.9(3) ?
C28A C27A C32A C31A . . . . 0.2(5) ?
N26A C27A C32A N24A . . . . 0.9(4) ?
C28A C27A C32A N24A . . . . 179.0(3) ?
C25A N24A C32A C31A . . . . 177.9(4) ?
C23A N24A C32A C31A . . . . 5.2(6) ?
C25A N24A C32A C27A . . . . -0.7(4) ?
C23A N24A C32A C27A . . . . -173.4(3) ?
C25A N26A C33A C34A . . . . -104.8(4) ?
C27A N26A C33A C34A . . . . 74.7(4) ?
N26A C33A C34A C35A . . . . 63.0(4) ?
C33A C34A C35A C36A . . . . 66.4(4) ?
