#------------------------------------------------------------------------------
#$Date: 2024-03-09 03:22:10 +0100 (sáb 09 de mar de 2024) $
#$Revision: 290420 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/82/7248290.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_7248290
loop_
_publ_author_name
'Godi, Mahendra'
'Kwon, Hyukmin'
'Park, Sangwook'
'Park, Sunwoo'
'Lee, Hayoon'
'Lee, Kiho'
'Park, Jongwook'
_publ_section_title
;
 Enhancing OLED emitter efficiency through increased rigidity
;
_journal_issue                   12
_journal_name_full               'RSC Advances'
_journal_page_first              8135
_journal_page_last               8144
_journal_paper_doi               10.1039/D3RA07937F
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C86 H66 N8 O'
_chemical_formula_weight         1227.46
_chemical_name_systematic        CN-PAI-InCz
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-10-20 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.2250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8165(2)
_cell_length_b                   31.2237(6)
_cell_length_c                   16.4633(3)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.25
_cell_volume                     6438.9(2)
_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      98(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_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  0.0708
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            178316
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_min         1.626
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHELXL-2014/7 (Sheldrick, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         14836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0468
_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)+(0.0428P)²+3.2378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1147
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10922
_reflns_number_total             14836
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra07937f2.cif
_cod_data_source_block           KHU-401_a
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7248290
_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   0.981
_shelx_estimated_absorpt_t_max   0.994
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
N1 N 0.27192(10) 0.60546(4) 0.39724(8) 0.0169(3) Uani 1 1 d . . . . .
N2 N 0.59837(10) 0.59608(4) 0.62304(8) 0.0174(3) Uani 1 1 d . . . . .
N3 N -0.05684(10) 0.44772(4) 0.34312(8) 0.0187(3) Uani 1 1 d . . . . .
N4 N 0.04674(10) 0.41993(4) 0.45792(8) 0.0169(3) Uani 1 1 d . . . . .
N5 N 0.37198(11) 0.45685(5) 0.83063(9) 0.0322(4) Uani 1 1 d . . . . .
N6 N 0.51060(10) 0.40267(4) 0.72286(8) 0.0176(3) Uani 1 1 d . . . . .
N7 N 0.61599(10) 0.41740(4) 0.84586(8) 0.0174(3) Uani 1 1 d . . . . .
N8 N 0.94480(13) 0.53005(5) 1.14547(9) 0.0344(4) Uani 1 1 d . . . . .
C1 C 0.24526(12) 0.63754(5) 0.33628(9) 0.0169(3) Uani 1 1 d . . . . .
C2 C 0.15338(12) 0.64160(5) 0.27471(9) 0.0191(3) Uani 1 1 d . . . . .
H2A H 0.0983 0.6207 0.2692 0.023 Uiso 1 1 calc R U . . .
C3 C 0.14273(12) 0.67662(5) 0.22103(9) 0.0197(3) Uani 1 1 d . . . . .
C4 C 0.22630(13) 0.70633(5) 0.23057(9) 0.0204(3) Uani 1 1 d . . . . .
H4A H 0.2208 0.7297 0.1928 0.024 Uiso 1 1 calc R U . . .
C5 C 0.31684(12) 0.70272(5) 0.29350(9) 0.0192(3) Uani 1 1 d . . . . .
H5A H 0.3719 0.7236 0.2990 0.023 Uiso 1 1 calc R U . . .
C6 C 0.32666(12) 0.66834(5) 0.34861(9) 0.0163(3) Uani 1 1 d . . . . .
C7 C 0.40557(12) 0.65553(5) 0.42101(9) 0.0164(3) Uani 1 1 d . . . . .
C8 C 0.50218(12) 0.67312(5) 0.46197(9) 0.0168(3) Uani 1 1 d . . . . .
H8A H 0.5263 0.6997 0.4446 0.020 Uiso 1 1 calc R U . . .
C9 C 0.56265(12) 0.65096(5) 0.52893(9) 0.0162(3) Uani 1 1 d . . . . .
C10 C 0.52490(12) 0.61148(5) 0.55413(9) 0.0161(3) Uani 1 1 d . . . . .
C11 C 0.42776(12) 0.59351(5) 0.51612(9) 0.0166(3) Uani 1 1 d . . . . .
H11A H 0.4030 0.5673 0.5344 0.020 Uiso 1 1 calc R U . . .
C12 C 0.36930(11) 0.61643(5) 0.44954(9) 0.0157(3) Uani 1 1 d . . . . .
C13 C 0.68261(12) 0.62535(5) 0.64277(9) 0.0168(3) Uani 1 1 d . . . . .
C14 C 0.66403(12) 0.65916(5) 0.58534(9) 0.0170(3) Uani 1 1 d . . . . .
C15 C 0.74097(12) 0.69125(5) 0.59188(10) 0.0197(3) Uani 1 1 d . . . . .
H15A H 0.7317 0.7142 0.5531 0.024 Uiso 1 1 calc R U . . .
C16 C 0.83102(13) 0.68946(5) 0.65539(10) 0.0210(3) Uani 1 1 d . . . . .
H16A H 0.8829 0.7115 0.6595 0.025 Uiso 1 1 calc R U . . .
C17 C 0.84824(12) 0.65606(5) 0.71390(9) 0.0188(3) Uani 1 1 d . . . . .
C18 C 0.77324(12) 0.62335(5) 0.70634(9) 0.0187(3) Uani 1 1 d . . . . .
H18A H 0.7838 0.5999 0.7441 0.022 Uiso 1 1 calc R U . . .
C19 C 0.03928(13) 0.68138(5) 0.15460(10) 0.0217(3) Uani 1 1 d . . . . .
C20 C 0.02032(14) 0.64116(5) 0.10000(10) 0.0279(4) Uani 1 1 d . . . . .
H20A H 0.0175 0.6160 0.1350 0.042 Uiso 1 1 calc R U . . .
H20B H -0.0474 0.6440 0.0595 0.042 Uiso 1 1 calc R U . . .
H20C H 0.0788 0.6379 0.0706 0.042 Uiso 1 1 calc R U . . .
C21 C -0.05527(13) 0.68720(6) 0.19755(10) 0.0267(4) Uani 1 1 d . . . . .
H21A H -0.0585 0.6628 0.2344 0.040 Uiso 1 1 calc R U . . .
H21B H -0.0457 0.7137 0.2302 0.040 Uiso 1 1 calc R U . . .
H21C H -0.1218 0.6888 0.1554 0.040 Uiso 1 1 calc R U . . .
C22 C 0.04304(14) 0.71968(5) 0.09758(10) 0.0272(4) Uani 1 1 d . . . . .
H22A H 0.0551 0.7459 0.1309 0.041 Uiso 1 1 calc R U . . .
H22B H 0.1013 0.7158 0.0682 0.041 Uiso 1 1 calc R U . . .
H22C H -0.0249 0.7219 0.0571 0.041 Uiso 1 1 calc R U . . .
C23 C 0.94295(12) 0.65752(5) 0.78866(10) 0.0218(3) Uani 1 1 d . . . . .
C24 C 0.97918(14) 0.61251(5) 0.82038(11) 0.0273(4) Uani 1 1 d . . . . .
H24A H 0.9187 0.5970 0.8341 0.041 Uiso 1 1 calc R U . . .
H24B H 1.0055 0.5969 0.7771 0.041 Uiso 1 1 calc R U . . .
H24C H 1.0364 0.6149 0.8701 0.041 Uiso 1 1 calc R U . . .
C25 C 0.90720(15) 0.68177(6) 0.85924(11) 0.0338(4) Uani 1 1 d . . . . .
H25A H 0.8457 0.6671 0.8734 0.051 Uiso 1 1 calc R U . . .
H25B H 0.9660 0.6825 0.9082 0.051 Uiso 1 1 calc R U . . .
H25C H 0.8871 0.7111 0.8412 0.051 Uiso 1 1 calc R U . . .
C26 C 1.03886(13) 0.68093(6) 0.76776(12) 0.0304(4) Uani 1 1 d . . . . .
H26A H 1.0976 0.6812 0.8168 0.046 Uiso 1 1 calc R U . . .
H26B H 1.0618 0.6661 0.7221 0.046 Uiso 1 1 calc R U . . .
H26C H 1.0186 0.7104 0.7511 0.046 Uiso 1 1 calc R U . . .
C27 C 0.21473(11) 0.56688(5) 0.39983(9) 0.0157(3) Uani 1 1 d . . . . .
C33 C 0.03046(12) 0.45303(5) 0.40051(9) 0.0169(3) Uani 1 1 d . . . . .
C34 C -0.10173(12) 0.41022(5) 0.36463(9) 0.0182(3) Uani 1 1 d . . . . .
C28 C 0.17380(12) 0.54451(5) 0.32688(9) 0.0175(3) Uani 1 1 d . . . . .
H28A H 0.1856 0.5549 0.2753 0.021 Uiso 1 1 calc R U . . .
C35 C -0.03955(12) 0.39240(5) 0.43459(9) 0.0179(3) Uani 1 1 d . . . . .
C29 C 0.11629(12) 0.50736(5) 0.32892(9) 0.0179(3) Uani 1 1 d . . . . .
H29A H 0.0878 0.4927 0.2785 0.021 Uiso 1 1 calc R U . . .
C30 C 0.09924(12) 0.49090(5) 0.40383(9) 0.0169(3) Uani 1 1 d . . . . .
C36 C -0.20369(12) 0.39267(5) 0.32677(10) 0.0201(3) Uani 1 1 d . . . . .
C31 C 0.14169(12) 0.51335(5) 0.47703(9) 0.0167(3) Uani 1 1 d . . . . .
H31A H 0.1313 0.5027 0.5288 0.020 Uiso 1 1 calc R U . . .
C37 C -0.26889(13) 0.41090(6) 0.25607(10) 0.0257(4) Uani 1 1 d . . . . .
H37A H -0.2443 0.4350 0.2304 0.031 Uiso 1 1 calc R U . . .
C32 C 0.19878(11) 0.55103(5) 0.47508(9) 0.0163(3) Uani 1 1 d . . . . .
H32A H 0.2269 0.5659 0.5252 0.020 Uiso 1 1 calc R U . . .
C38 C -0.36826(14) 0.39414(6) 0.22364(11) 0.0324(4) Uani 1 1 d . . . . .
H38A H -0.4122 0.4066 0.1758 0.039 Uiso 1 1 calc R U . . .
C39 C -0.40398(14) 0.35866(6) 0.26162(11) 0.0344(4) Uani 1 1 d . . . . .
H39A H -0.4726 0.3471 0.2394 0.041 Uiso 1 1 calc R U . . .
C40 C -0.34128(13) 0.34036(6) 0.33050(11) 0.0290(4) Uani 1 1 d . . . . .
H40A H -0.3674 0.3162 0.3552 0.035 Uiso 1 1 calc R U . . .
C41 C -0.23877(12) 0.35644(5) 0.36584(10) 0.0219(3) Uani 1 1 d . . . . .
C42 C -0.17005(13) 0.33706(5) 0.43899(10) 0.0209(3) Uani 1 1 d . . . . .
C43 C -0.20200(14) 0.30106(5) 0.47880(11) 0.0263(4) Uani 1 1 d . . . . .
H43A H -0.2717 0.2898 0.4594 0.032 Uiso 1 1 calc R U . . .
C44 C -0.13554(15) 0.28171(5) 0.54489(11) 0.0285(4) Uani 1 1 d . . . . .
H44A H -0.1604 0.2580 0.5716 0.034 Uiso 1 1 calc R U . . .
C45 C -0.03171(14) 0.29667(5) 0.57292(10) 0.0267(4) Uani 1 1 d . . . . .
H45A H 0.0154 0.2823 0.6168 0.032 Uiso 1 1 calc R U . . .
C46 C 0.00233(13) 0.33219(5) 0.53707(10) 0.0229(3) Uani 1 1 d . . . . .
H46A H 0.0731 0.3423 0.5564 0.027 Uiso 1 1 calc R U . . .
C47 C -0.06644(12) 0.35379(5) 0.47200(9) 0.0194(3) Uani 1 1 d . . . . .
C48 C 0.11904(12) 0.42211(5) 0.53700(9) 0.0168(3) Uani 1 1 d . . . . .
C49 C 0.22788(12) 0.42394(5) 0.54125(9) 0.0191(3) Uani 1 1 d . . . . .
H49A H 0.2557 0.4195 0.4928 0.023 Uiso 1 1 calc R U . . .
C50 C 0.29571(12) 0.43231(5) 0.61683(10) 0.0214(3) Uani 1 1 d . . . . .
H50A H 0.3705 0.4344 0.6205 0.026 Uiso 1 1 calc R U . . .
C51 C 0.25359(12) 0.43761(5) 0.68767(10) 0.0208(3) Uani 1 1 d . . . . .
C52 C 0.14416(13) 0.43365(5) 0.68333(10) 0.0209(3) Uani 1 1 d . . . . .
H52A H 0.1162 0.4362 0.7322 0.025 Uiso 1 1 calc R U . . .
C53 C 0.07708(12) 0.42597(5) 0.60783(9) 0.0190(3) Uani 1 1 d . . . . .
H53A H 0.0024 0.4233 0.6041 0.023 Uiso 1 1 calc R U . . .
C54 C 0.32141(13) 0.44803(6) 0.76680(10) 0.0248(4) Uani 1 1 d . . . . .
C55 C 0.59357(12) 0.55552(5) 0.66096(9) 0.0164(3) Uani 1 1 d . . . . .
C56 C 0.57644(12) 0.51879(5) 0.61193(9) 0.0176(3) Uani 1 1 d . . . . .
H56A H 0.5687 0.5210 0.5534 0.021 Uiso 1 1 calc R U . . .
C57 C 0.57068(12) 0.47930(5) 0.64820(9) 0.0170(3) Uani 1 1 d . . . . .
H57A H 0.5573 0.4545 0.6141 0.020 Uiso 1 1 calc R U . . .
C58 C 0.58424(12) 0.47510(5) 0.73425(9) 0.0165(3) Uani 1 1 d . . . . .
C59 C 0.60174(12) 0.51218(5) 0.78276(9) 0.0187(3) Uani 1 1 d . . . . .
H59A H 0.6109 0.5100 0.8414 0.022 Uiso 1 1 calc R U . . .
C60 C 0.60592(12) 0.55206(5) 0.74653(9) 0.0188(3) Uani 1 1 d . . . . .
H60A H 0.6172 0.5770 0.7803 0.023 Uiso 1 1 calc R U . . .
C61 C 0.57187(12) 0.43185(5) 0.76667(9) 0.0167(3) Uani 1 1 d . . . . .
C62 C 0.51216(12) 0.36833(5) 0.77527(10) 0.0185(3) Uani 1 1 d . . . . .
C63 C 0.57781(12) 0.37606(5) 0.85128(10) 0.0189(3) Uani 1 1 d . . . . .
C64 C 0.45097(13) 0.32961(5) 0.75864(10) 0.0212(3) Uani 1 1 d . . . . .
C65 C 0.37337(14) 0.32372(5) 0.68555(11) 0.0264(4) Uani 1 1 d . . . . .
H65A H 0.3605 0.3457 0.6448 0.032 Uiso 1 1 calc R U . . .
C66 C 0.31571(16) 0.28625(6) 0.67250(12) 0.0347(4) Uani 1 1 d . . . . .
H66A H 0.2628 0.2824 0.6231 0.042 Uiso 1 1 calc R U . . .
C67 C 0.33545(17) 0.25395(6) 0.73242(12) 0.0396(5) Uani 1 1 d . . . . .
H67A H 0.2967 0.2278 0.7231 0.048 Uiso 1 1 calc R U . . .
C68 C 0.40995(16) 0.25951(6) 0.80434(12) 0.0337(4) Uani 1 1 d . . . . .
H68A H 0.4219 0.2371 0.8443 0.040 Uiso 1 1 calc R U . . .
C69 C 0.46970(13) 0.29766(5) 0.82083(10) 0.0241(4) Uani 1 1 d . . . . .
C70 C 0.54523(13) 0.30505(5) 0.89939(10) 0.0229(3) Uani 1 1 d . . . . .
C71 C 0.56493(14) 0.27337(5) 0.96126(11) 0.0291(4) Uani 1 1 d . . . . .
H71A H 0.5308 0.2463 0.9504 0.035 Uiso 1 1 calc R U . . .
C72 C 0.63175(14) 0.28024(6) 1.03671(12) 0.0329(4) Uani 1 1 d . . . . .
H72A H 0.6428 0.2582 1.0774 0.039 Uiso 1 1 calc R U . . .
C73 C 0.68371(14) 0.31943(6) 1.05404(12) 0.0325(4) Uani 1 1 d . . . . .
H73A H 0.7294 0.3243 1.1067 0.039 Uiso 1 1 calc R U . . .
C74 C 0.66861(13) 0.35096(5) 0.99468(11) 0.0265(4) Uani 1 1 d . . . . .
H74A H 0.7054 0.3774 1.0063 0.032 Uiso 1 1 calc R U . . .
C75 C 0.59949(12) 0.34485(5) 0.91686(10) 0.0209(3) Uani 1 1 d . . . . .
C76 C 0.68474(12) 0.44055(5) 0.91058(9) 0.0175(3) Uani 1 1 d . . . . .
C77 C 0.79165(13) 0.44422(5) 0.90958(10) 0.0212(3) Uani 1 1 d . . . . .
H77A H 0.8192 0.4317 0.8659 0.025 Uiso 1 1 calc R U . . .
C78 C 0.85837(13) 0.46627(5) 0.97260(10) 0.0252(4) Uani 1 1 d . . . . .
H78A H 0.9323 0.4689 0.9728 0.030 Uiso 1 1 calc R U . . .
C79 C 0.81673(13) 0.48466(5) 1.03581(10) 0.0233(3) Uani 1 1 d . . . . .
C80 C 0.70924(13) 0.48046(5) 1.03714(10) 0.0241(4) Uani 1 1 d . . . . .
H80A H 0.6816 0.4928 1.0810 0.029 Uiso 1 1 calc R U . . .
C81 C 0.64291(13) 0.45820(5) 0.97405(10) 0.0229(3) Uani 1 1 d . . . . .
H81A H 0.5692 0.4550 0.9742 0.027 Uiso 1 1 calc R U . . .
C82 C 0.88671(14) 0.50951(6) 1.09870(10) 0.0282(4) Uani 1 1 d . . . . .
O1 O 0.63877(12) 0.62058(5) 0.90962(9) 0.0484(4) Uani 1 1 d . . . . .
C83 C 0.61962(16) 0.66356(6) 0.92779(12) 0.0379(5) Uani 1 1 d . . . . .
H83A H 0.5440 0.6677 0.9308 0.045 Uiso 1 1 calc R U . . .
H83B H 0.6365 0.6828 0.8846 0.045 Uiso 1 1 calc R U . . .
C84 C 0.69223(14) 0.67256(6) 1.01101(11) 0.0312(4) Uani 1 1 d . . . . .
H84A H 0.6629 0.6955 1.0412 0.037 Uiso 1 1 calc R U . . .
H84B H 0.7646 0.6808 1.0046 0.037 Uiso 1 1 calc R U . . .
C85 C 0.69355(16) 0.62998(7) 1.05486(12) 0.0383(5) Uani 1 1 d . . . . .
H85A H 0.7640 0.6245 1.0917 0.046 Uiso 1 1 calc R U . . .
H85B H 0.6377 0.6288 1.0881 0.046 Uiso 1 1 calc R U . . .
C86 C 0.6714(4) 0.59870(9) 0.98478(17) 0.1009(13) Uani 1 1 d . . . . .
H86A H 0.7366 0.5819 0.9837 0.121 Uiso 1 1 calc R U . . .
H86B H 0.6147 0.5786 0.9928 0.121 Uiso 1 1 calc R U . . .
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
C12 N1 C1 108.32(12) . . ?
C12 N1 C27 126.12(12) . . ?
C1 N1 C27 125.31(12) . . ?
C10 N2 C13 108.54(12) . . ?
C10 N2 C55 125.43(12) . . ?
C13 N2 C55 125.74(12) . . ?
C33 N3 C34 105.06(12) . . ?
C33 N4 C35 106.06(12) . . ?
C33 N4 C48 124.05(12) . . ?
C35 N4 C48 127.25(12) . . ?
C61 N6 C62 105.60(12) . . ?
C61 N7 C63 106.53(12) . . ?
C61 N7 C76 127.11(12) . . ?
C63 N7 C76 126.33(12) . . ?
C2 C1 C6 122.25(13) . . ?
C2 C1 N1 128.77(14) . . ?
C6 C1 N1 108.91(13) . . ?
C1 C2 C3 119.26(14) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C2 C3 C4 118.59(14) . . ?
C2 C3 C19 118.73(14) . . ?
C4 C3 C19 122.67(14) . . ?
C5 C4 C3 121.93(14) . . ?
C5 C4 H4A 119.0 . . ?
C3 C4 H4A 119.0 . . ?
C4 C5 C6 119.66(14) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C5 C6 C1 118.18(14) . . ?
C5 C6 C7 134.45(14) . . ?
C1 C6 C7 107.37(13) . . ?
C8 C7 C12 119.92(13) . . ?
C8 C7 C6 133.25(14) . . ?
C12 C7 C6 106.82(13) . . ?
C9 C8 C7 118.50(13) . . ?
C9 C8 H8A 120.7 . . ?
C7 C8 H8A 120.7 . . ?
C8 C9 C10 119.82(13) . . ?
C8 C9 C14 133.86(14) . . ?
C10 C9 C14 106.32(12) . . ?
C11 C10 N2 127.81(13) . . ?
C11 C10 C9 123.26(13) . . ?
N2 C10 C9 108.88(13) . . ?
C10 C11 C12 115.48(13) . . ?
C10 C11 H11A 122.3 . . ?
C12 C11 H11A 122.3 . . ?
C11 C12 N1 128.39(13) . . ?
C11 C12 C7 122.97(14) . . ?
N1 C12 C7 108.56(12) . . ?
C18 C13 N2 128.75(14) . . ?
C18 C13 C14 122.43(14) . . ?
N2 C13 C14 108.81(13) . . ?
C15 C14 C13 118.19(14) . . ?
C15 C14 C9 134.37(14) . . ?
C13 C14 C9 107.43(13) . . ?
C16 C15 C14 119.48(14) . . ?
C16 C15 H15A 120.3 . . ?
C14 C15 H15A 120.3 . . ?
C15 C16 C17 122.18(14) . . ?
C15 C16 H16A 118.9 . . ?
C17 C16 H16A 118.9 . . ?
C18 C17 C16 118.60(14) . . ?
C18 C17 C23 120.53(14) . . ?
C16 C17 C23 120.68(14) . . ?
C17 C18 C13 119.08(14) . . ?
C17 C18 H18A 120.5 . . ?
C13 C18 H18A 120.5 . . ?
C22 C19 C20 107.61(13) . . ?
C22 C19 C3 112.22(13) . . ?
C20 C19 C3 110.10(13) . . ?
C22 C19 C21 108.70(13) . . ?
C20 C19 C21 108.90(14) . . ?
C3 C19 C21 109.23(13) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C17 111.73(13) . . ?
C26 C23 C25 108.49(14) . . ?
C17 C23 C25 108.02(13) . . ?
C26 C23 C24 108.29(13) . . ?
C17 C23 C24 112.08(13) . . ?
C25 C23 C24 108.11(14) . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 119.39(13) . . ?
C32 C27 N1 120.35(13) . . ?
C28 C27 N1 120.26(13) . . ?
N3 C33 N4 112.25(13) . . ?
N3 C33 C30 122.80(13) . . ?
N4 C33 C30 124.91(13) . . ?
C35 C34 N3 111.04(13) . . ?
C35 C34 C36 121.63(14) . . ?
N3 C34 C36 127.09(14) . . ?
C29 C28 C27 120.46(14) . . ?
C29 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C34 C35 N4 105.55(13) . . ?
C34 C35 C47 123.62(14) . . ?
N4 C35 C47 130.81(14) . . ?
C28 C29 C30 121.07(14) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
C29 C30 C31 118.11(13) . . ?
C29 C30 C33 117.94(13) . . ?
C31 C30 C33 123.75(13) . . ?
C37 C36 C41 120.61(14) . . ?
C37 C36 C34 122.30(15) . . ?
C41 C36 C34 117.05(14) . . ?
C32 C31 C30 120.95(14) . . ?
C32 C31 H31A 119.5 . . ?
C30 C31 H31A 119.5 . . ?
C38 C37 C36 120.51(16) . . ?
C38 C37 H37A 119.7 . . ?
C36 C37 H37A 119.7 . . ?
C27 C32 C31 120.01(13) . . ?
C27 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C37 C38 C39 119.50(17) . . ?
C37 C38 H38A 120.2 . . ?
C39 C38 H38A 120.2 . . ?
C40 C39 C38 120.79(16) . . ?
C40 C39 H39A 119.6 . . ?
C38 C39 H39A 119.6 . . ?
C39 C40 C41 121.67(17) . . ?
C39 C40 H40A 119.2 . . ?
C41 C40 H40A 119.2 . . ?
C40 C41 C36 116.93(15) . . ?
C40 C41 C42 122.50(15) . . ?
C36 C41 C42 120.57(14) . . ?
C43 C42 C47 117.13(15) . . ?
C43 C42 C41 122.03(15) . . ?
C47 C42 C41 120.84(14) . . ?
C44 C43 C42 121.94(16) . . ?
C44 C43 H43A 119.0 . . ?
C42 C43 H43A 119.0 . . ?
C43 C44 C45 120.26(16) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C46 C45 C44 119.83(16) . . ?
C46 C45 H45A 120.1 . . ?
C44 C45 H45A 120.1 . . ?
C45 C46 C47 120.71(16) . . ?
C45 C46 H46A 119.6 . . ?
C47 C46 H46A 119.6 . . ?
C46 C47 C42 119.89(14) . . ?
C46 C47 C35 124.28(14) . . ?
C42 C47 C35 115.83(14) . . ?
C49 C48 C53 121.31(14) . . ?
C49 C48 N4 119.99(13) . . ?
C53 C48 N4 118.48(13) . . ?
C48 C49 C50 119.23(14) . . ?
C48 C49 H49A 120.4 . . ?
C50 C49 H49A 120.4 . . ?
C49 C50 C51 119.58(15) . . ?
C49 C50 H50A 120.2 . . ?
C51 C50 H50A 120.2 . . ?
C52 C51 C50 120.65(14) . . ?
C52 C51 C54 118.26(14) . . ?
C50 C51 C54 121.08(14) . . ?
C53 C52 C51 119.43(14) . . ?
C53 C52 H52A 120.3 . . ?
C51 C52 H52A 120.3 . . ?
C52 C53 C48 119.68(14) . . ?
C52 C53 H53A 120.2 . . ?
C48 C53 H53A 120.2 . . ?
N5 C54 C51 177.44(18) . . ?
C60 C55 C56 119.62(13) . . ?
C60 C55 N2 120.64(13) . . ?
C56 C55 N2 119.74(13) . . ?
C57 C56 C55 120.10(14) . . ?
C57 C56 H56A 119.9 . . ?
C55 C56 H56A 119.9 . . ?
C56 C57 C58 121.13(14) . . ?
C56 C57 H57A 119.4 . . ?
C58 C57 H57A 119.4 . . ?
C57 C58 C59 118.18(13) . . ?
C57 C58 C61 117.01(13) . . ?
C59 C58 C61 124.68(13) . . ?
C60 C59 C58 120.96(14) . . ?
C60 C59 H59A 119.5 . . ?
C58 C59 H59A 119.5 . . ?
C59 C60 C55 119.99(14) . . ?
C59 C60 H60A 120.0 . . ?
C55 C60 H60A 120.0 . . ?
N6 C61 N7 111.64(13) . . ?
N6 C61 C58 122.30(13) . . ?
N7 C61 C58 125.96(13) . . ?
C63 C62 N6 111.08(13) . . ?
C63 C62 C64 121.76(14) . . ?
N6 C62 C64 127.07(14) . . ?
C62 C63 N7 105.12(13) . . ?
C62 C63 C75 123.30(14) . . ?
N7 C63 C75 131.55(14) . . ?
C65 C64 C69 120.67(15) . . ?
C65 C64 C62 122.28(15) . . ?
C69 C64 C62 117.02(14) . . ?
C66 C65 C64 120.37(17) . . ?
C66 C65 H65A 119.8 . . ?
C64 C65 H65A 119.8 . . ?
C65 C66 C67 119.53(18) . . ?
C65 C66 H66A 120.2 . . ?
C67 C66 H66A 120.2 . . ?
C68 C67 C66 120.65(17) . . ?
C68 C67 H67A 119.7 . . ?
C66 C67 H67A 119.7 . . ?
C67 C68 C69 121.70(17) . . ?
C67 C68 H68A 119.2 . . ?
C69 C68 H68A 119.2 . . ?
C68 C69 C64 117.04(16) . . ?
C68 C69 C70 122.33(16) . . ?
C64 C69 C70 120.60(14) . . ?
C71 C70 C75 117.61(16) . . ?
C71 C70 C69 120.99(15) . . ?
C75 C70 C69 121.38(14) . . ?
C72 C71 C70 122.03(16) . . ?
C72 C71 H71A 119.0 . . ?
C70 C71 H71A 119.0 . . ?
C71 C72 C73 120.24(16) . . ?
C71 C72 H72A 119.9 . . ?
C73 C72 H72A 119.9 . . ?
C74 C73 C72 119.68(18) . . ?
C74 C73 H73A 120.2 . . ?
C72 C73 H73A 120.2 . . ?
C73 C74 C75 121.17(16) . . ?
C73 C74 H74A 119.4 . . ?
C75 C74 H74A 119.4 . . ?
C74 C75 C70 119.25(14) . . ?
C74 C75 C63 125.17(14) . . ?
C70 C75 C63 115.58(14) . . ?
C77 C76 C81 121.34(14) . . ?
C77 C76 N7 119.43(14) . . ?
C81 C76 N7 119.22(14) . . ?
C76 C77 C78 119.45(15) . . ?
C76 C77 H77A 120.3 . . ?
C78 C77 H77A 120.3 . . ?
C77 C78 C79 119.57(15) . . ?
C77 C78 H78A 120.2 . . ?
C79 C78 H78A 120.2 . . ?
C80 C79 C78 120.82(15) . . ?
C80 C79 C82 120.46(15) . . ?
C78 C79 C82 118.69(15) . . ?
C81 C80 C79 119.34(15) . . ?
C81 C80 H80A 120.3 . . ?
C79 C80 H80A 120.3 . . ?
C80 C81 C76 119.47(15) . . ?
C80 C81 H81A 120.3 . . ?
C76 C81 H81A 120.3 . . ?
N8 C82 C79 176.43(19) . . ?
C86 O1 C83 108.10(17) . . ?
O1 C83 C84 105.57(15) . . ?
O1 C83 H83A 110.6 . . ?
C84 C83 H83A 110.6 . . ?
O1 C83 H83B 110.6 . . ?
C84 C83 H83B 110.6 . . ?
H83A C83 H83B 108.8 . . ?
C83 C84 C85 102.25(15) . . ?
C83 C84 H84A 111.3 . . ?
C85 C84 H84A 111.3 . . ?
C83 C84 H84B 111.3 . . ?
C85 C84 H84B 111.3 . . ?
H84A C84 H84B 109.2 . . ?
C86 C85 C84 103.02(17) . . ?
C86 C85 H85A 111.2 . . ?
C84 C85 H85A 111.2 . . ?
C86 C85 H85B 111.2 . . ?
C84 C85 H85B 111.2 . . ?
H85A C85 H85B 109.1 . . ?
O1 C86 C85 109.7(2) . . ?
O1 C86 H86A 109.7 . . ?
C85 C86 H86A 109.7 . . ?
O1 C86 H86B 109.7 . . ?
C85 C86 H86B 109.7 . . ?
H86A C86 H86B 108.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C12 1.4006(19) . ?
N1 C1 1.4078(18) . ?
N1 C27 1.4152(18) . ?
N2 C10 1.3973(19) . ?
N2 C13 1.3993(19) . ?
N2 C55 1.4190(18) . ?
N3 C33 1.3132(19) . ?
N3 C34 1.3832(19) . ?
N4 C33 1.3862(19) . ?
N4 C35 1.3890(19) . ?
N4 C48 1.4309(19) . ?
N5 C54 1.145(2) . ?
N6 C61 1.3141(19) . ?
N6 C62 1.3739(19) . ?
N7 C61 1.3823(19) . ?
N7 C63 1.3899(19) . ?
N7 C76 1.4272(19) . ?
N8 C82 1.147(2) . ?
C1 C2 1.387(2) . ?
C1 C6 1.402(2) . ?
C2 C3 1.394(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.400(2) . ?
C3 C19 1.537(2) . ?
C4 C5 1.387(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.394(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.447(2) . ?
C7 C8 1.391(2) . ?
C7 C12 1.421(2) . ?
C8 C9 1.390(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.418(2) . ?
C9 C14 1.451(2) . ?
C10 C11 1.388(2) . ?
C11 C12 1.388(2) . ?
C11 H11A 0.9500 . ?
C13 C18 1.391(2) . ?
C13 C14 1.404(2) . ?
C14 C15 1.394(2) . ?
C15 C16 1.385(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.405(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.390(2) . ?
C17 C23 1.535(2) . ?
C18 H18A 0.9500 . ?
C19 C22 1.527(2) . ?
C19 C20 1.533(2) . ?
C19 C21 1.538(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.531(2) . ?
C23 C25 1.536(2) . ?
C23 C24 1.537(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.389(2) . ?
C27 C28 1.392(2) . ?
C33 C30 1.469(2) . ?
C34 C35 1.372(2) . ?
C34 C36 1.432(2) . ?
C28 C29 1.379(2) . ?
C28 H28A 0.9500 . ?
C35 C47 1.429(2) . ?
C29 C30 1.395(2) . ?
C29 H29A 0.9500 . ?
C30 C31 1.401(2) . ?
C36 C37 1.402(2) . ?
C36 C41 1.420(2) . ?
C31 C32 1.389(2) . ?
C31 H31A 0.9500 . ?
C37 C38 1.376(2) . ?
C37 H37A 0.9500 . ?
C32 H32A 0.9500 . ?
C38 C39 1.396(3) . ?
C38 H38A 0.9500 . ?
C39 C40 1.368(3) . ?
C39 H39A 0.9500 . ?
C40 C41 1.412(2) . ?
C40 H40A 0.9500 . ?
C41 C42 1.464(2) . ?
C42 C43 1.405(2) . ?
C42 C47 1.423(2) . ?
C43 C44 1.372(2) . ?
C43 H43A 0.9500 . ?
C44 C45 1.394(2) . ?
C44 H44A 0.9500 . ?
C45 C46 1.370(2) . ?
C45 H45A 0.9500 . ?
C46 C47 1.407(2) . ?
C46 H46A 0.9500 . ?
C48 C49 1.383(2) . ?
C48 C53 1.389(2) . ?
C49 C50 1.384(2) . ?
C49 H49A 0.9500 . ?
C50 C51 1.395(2) . ?
C50 H50A 0.9500 . ?
C51 C52 1.395(2) . ?
C51 C54 1.442(2) . ?
C52 C53 1.374(2) . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9500 . ?
C55 C60 1.388(2) . ?
C55 C56 1.393(2) . ?
C56 C57 1.379(2) . ?
C56 H56A 0.9500 . ?
C57 C58 1.396(2) . ?
C57 H57A 0.9500 . ?
C58 C59 1.397(2) . ?
C58 C61 1.473(2) . ?
C59 C60 1.387(2) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C62 C63 1.373(2) . ?
C62 C64 1.435(2) . ?
C63 C75 1.437(2) . ?
C64 C65 1.401(2) . ?
C64 C69 1.413(2) . ?
C65 C66 1.376(2) . ?
C65 H65A 0.9500 . ?
C66 C67 1.396(3) . ?
C66 H66A 0.9500 . ?
C67 C68 1.366(3) . ?
C67 H67A 0.9500 . ?
C68 C69 1.411(2) . ?
C68 H68A 0.9500 . ?
C69 C70 1.460(2) . ?
C70 C71 1.404(2) . ?
C70 C75 1.423(2) . ?
C71 C72 1.368(3) . ?
C71 H71A 0.9500 . ?
C72 C73 1.393(3) . ?
C72 H72A 0.9500 . ?
C73 C74 1.372(2) . ?
C73 H73A 0.9500 . ?
C74 C75 1.408(2) . ?
C74 H74A 0.9500 . ?
C76 C77 1.379(2) . ?
C76 C81 1.386(2) . ?
C77 C78 1.381(2) . ?
C77 H77A 0.9500 . ?
C78 C79 1.390(2) . ?
C78 H78A 0.9500 . ?
C79 C80 1.389(2) . ?
C79 C82 1.444(2) . ?
C80 C81 1.382(2) . ?
C80 H80A 0.9500 . ?
C81 H81A 0.9500 . ?
O1 C86 1.398(3) . ?
O1 C83 1.408(2) . ?
C83 C84 1.511(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.511(3) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.492(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
