#------------------------------------------------------------------------------
#$Date: 2021-06-10 04:28:55 +0300 (Thu, 10 Jun 2021) $
#$Revision: 266339 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/32/1563272.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_1563272
loop_
_publ_author_name
'Liu, Yang'
'Xiao, Xin'
'You, Ran'
'Bin, Zhengyang'
'You, Jingsong'
_publ_section_title
;
 Molecular Design of Thermally Activated Delayed Fluorescent Emitters for
 Narrowband Orange−Red OLEDs: Boosted by a Cyano-Functionalization
 Strategy
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02042K
_journal_year                    2021
_chemical_formula_moiety         'C87 H94 B N5'
_chemical_formula_sum            'C87 H94 B N5'
_chemical_formula_weight         1220.48
_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             2020-12-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-25 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.263(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.299(3)
_cell_length_b                   29.627(5)
_cell_length_c                   14.364(3)
_cell_measurement_reflns_used    9474
_cell_measurement_temperature    150
_cell_measurement_theta_max      67.150
_cell_measurement_theta_min      2.983
_cell_volume                     7547(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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      150.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            75860
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.191
_diffrn_reflns_theta_min         2.491
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1451 before and 0.0926 after correction. The Ratio of minimum to maximum transmission is 0.6973. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.00103(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         13757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0923
_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)+(0.1891P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2561
_refine_ls_wR_factor_ref         0.3044
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8068
_reflns_number_total             13757
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02042k2.cif
_cod_data_source_block           cu_ly_red_150k_0ma
_cod_database_code               1563272
_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_max   0.913
_shelx_estimated_absorpt_t_min   0.873
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(1)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(1)
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=1-FVAR(2)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(2)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(3)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(3)
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=1-FVAR(4)
 Sof(C02D)=Sof(H02Y)=Sof(H)=Sof(HA)=FVAR(4)
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=1-FVAR(5)
 Sof(C028)=Sof(H02P)=Sof(H02Q)=Sof(H02R)=FVAR(5)
 Sof(C1AA)=Sof(H1AD)=Sof(H1AE)=Sof(H1AF)=1-FVAR(6)
 Sof(C02B)=Sof(H02V)=Sof(H02W)=Sof(H02X)=FVAR(6)
3.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z),
 C012(H012), C013(H013), C014(H014), C015(H015), C018(H018), C019(H019),
 C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01K(H01K),
 C01L(H01L), C01O(H01O), C01P(H01P), C01S(H01S)
3.b Idealised Me refined as rotating group:
 C01U(H01A,H01B,H01H), C01X(H01I,H01J,H01M), C01Y(H01N,H01Q,H01R), C01Z(H01T,
 H01U,H01V), C020(H02A,H02B,H02C), C021(H02D,H02E,H02F), C022(H02G,H02H,H02I),
 C024(H02J,H02K,H02L), C026(H02M,H02N,H02O), C028(H02P,H02Q,H02R), C02A(H02S,
 H02T,H02U), C02B(H02V,H02W,H02X), C02D(H02Y,H,HA), C02E(H02Z,HB,HC), C02F(H02,
 HD,HE), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C3A(H3AA,H3AB,H3AC),
  C2A(H2AA,H2AB,H2AC), C1A(H1AA,H1AB,H1AC), C0AA(H0AA,H0AB,H0AC), C0(H0A,H0B,
 H0C), C1AA(H1AD,H1AE,H1AF), C3AA(H3AD,H3AE,H3AF), C2AA(H2AD,H2AE,H2AF),
 C4AA(H4AA,H4AB,H4AC), C5AA(H5AA,H5AB,H5AC), C7AA(H7AA,H7AB,H7AC), C6AA(H6AA,
 H6AB,H6AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
N001 N 0.67320(15) 0.43621(8) 0.59262(18) 0.0407(7) Uani 1 1 d . . . . .
N002 N 0.43235(15) 0.48794(8) 0.62692(18) 0.0378(6) Uani 1 1 d . . . . .
N003 N 0.41039(15) 0.39948(8) 0.71324(19) 0.0423(7) Uani 1 1 d . . . . .
N004 N 0.65859(16) 0.35409(8) 0.6997(2) 0.0426(7) Uani 1 1 d . . . . .
C005 C 0.35439(18) 0.48791(10) 0.6276(2) 0.0389(7) Uani 1 1 d . . . . .
C006 C 0.60800(18) 0.42666(10) 0.6229(2) 0.0367(7) Uani 1 1 d . . . . .
C007 C 0.71736(19) 0.55581(10) 0.6431(2) 0.0428(8) Uani 1 1 d . . . . .
H007 H 0.6959 0.5837 0.6553 0.051 Uiso 1 1 calc R . . . .
C008 C 0.48512(18) 0.45267(9) 0.6387(2) 0.0368(7) Uani 1 1 d . . . . .
C009 C 0.52703(19) 0.54872(10) 0.6347(2) 0.0400(8) Uani 1 1 d . . . . .
C00A C 0.78175(19) 0.47577(10) 0.6044(2) 0.0411(8) Uani 1 1 d . . . . .
C00B C 0.45682(18) 0.53313(9) 0.6382(2) 0.0376(7) Uani 1 1 d . . . . .
C00C C 0.66955(18) 0.51791(10) 0.6249(2) 0.0387(7) Uani 1 1 d . . . . .
C00D C 0.33491(18) 0.53119(10) 0.6519(2) 0.0411(8) Uani 1 1 d . . . . .
C00E C 0.70590(18) 0.47881(10) 0.6076(2) 0.0386(7) Uani 1 1 d . . . . .
C00F C 0.55680(19) 0.46302(10) 0.6207(2) 0.0395(7) Uani 1 1 d . . . . .
C00G C 0.36308(19) 0.36233(10) 0.6821(3) 0.0461(8) Uani 1 1 d . . . . .
C00H C 0.79487(19) 0.42923(10) 0.5794(2) 0.0444(8) Uani 1 1 d . . . . .
C00I C 0.59890(18) 0.38533(10) 0.6674(2) 0.0399(8) Uani 1 1 d . . . . .
C00J C 0.3926(2) 0.41787(10) 0.7945(2) 0.0460(8) Uani 1 1 d . . . . .
C00K C 0.72606(18) 0.40662(10) 0.5674(2) 0.0404(8) Uani 1 1 d . . . . .
C00L C 0.47370(19) 0.41060(10) 0.6778(2) 0.0398(8) Uani 1 1 d . . . . .
C00M C 0.53283(19) 0.37928(10) 0.6966(2) 0.0420(8) Uani 1 1 d . . . . .
C00N C 0.72927(19) 0.36523(10) 0.7561(2) 0.0424(8) Uani 1 1 d . . . . .
C00O C 0.4829(2) 0.62468(10) 0.6702(2) 0.0453(8) Uani 1 1 d . . . . .
C00P C 0.7932(2) 0.55544(11) 0.6445(2) 0.0451(8) Uani 1 1 d . . . . .
C00Q C 0.39953(18) 0.56014(10) 0.6560(2) 0.0401(8) Uani 1 1 d . . . . .
C00R C 0.5272(2) 0.34227(11) 0.7598(3) 0.0490(9) Uani 1 1 d . . . . .
C00S C 0.7322(2) 0.29145(11) 0.7110(2) 0.0466(8) Uani 1 1 d . . . . .
C00T C 0.3323(2) 0.39317(11) 0.8135(2) 0.0488(9) Uani 1 1 d . . . . .
C00U C 0.30072(19) 0.45462(11) 0.6021(2) 0.0441(8) Uani 1 1 d . . . . .
H00U H 0.3115 0.4271 0.5745 0.053 Uiso 1 1 calc R . . . .
C00V C 0.7152(2) 0.36358(10) 0.5286(2) 0.0464(8) Uani 1 1 d . . . . .
H00V H 0.6669 0.3497 0.5139 0.056 Uiso 1 1 calc R . . . .
C00W C 0.5375(2) 0.59584(10) 0.6504(2) 0.0451(8) Uani 1 1 d . . . . .
H00W H 0.5845 0.6085 0.6474 0.054 Uiso 1 1 calc R . . . .
N00X N 0.5219(2) 0.31471(10) 0.8132(3) 0.0731(11) Uani 1 1 d . . . . .
C00Y C 0.4242(2) 0.45427(11) 0.8490(3) 0.0524(9) Uani 1 1 d . . . . .
H00Y H 0.4646 0.4708 0.8347 0.063 Uiso 1 1 calc R . . . .
C00Z C 0.41305(19) 0.60589(11) 0.6729(2) 0.0456(8) Uani 1 1 d . . . . .
H00Z H 0.3748 0.6246 0.6864 0.055 Uiso 1 1 calc R . . . .
C010 C 0.7765(2) 0.32744(11) 0.7655(2) 0.0478(9) Uani 1 1 d . . . . .
C011 C 0.6600(2) 0.30881(10) 0.6721(3) 0.0468(9) Uani 1 1 d . . . . .
C012 C 0.7543(2) 0.40586(11) 0.8006(2) 0.0469(8) Uani 1 1 d . . . . .
H012 H 0.7218 0.4312 0.7951 0.056 Uiso 1 1 calc R . . . .
C013 C 0.7773(2) 0.34163(11) 0.5123(3) 0.0517(9) Uani 1 1 d . . . . .
H013 H 0.7712 0.3121 0.4859 0.062 Uiso 1 1 calc R . . . .
C014 C 0.26359(19) 0.53875(11) 0.6673(2) 0.0456(8) Uani 1 1 d . . . . .
H014 H 0.2504 0.5678 0.6858 0.055 Uiso 1 1 calc R . . . .
C015 C 0.8252(2) 0.51444(10) 0.6244(2) 0.0459(8) Uani 1 1 d . . . . .
H015 H 0.8771 0.5133 0.6245 0.055 Uiso 1 1 calc R . . . .
C016 C 0.3138(2) 0.35780(10) 0.7423(3) 0.0488(9) Uani 1 1 d . . . . .
C017 C 0.2120(2) 0.50358(12) 0.6556(2) 0.0476(8) Uani 1 1 d . . . . .
C018 C 0.8571(2) 0.40590(11) 0.5645(3) 0.0488(9) Uani 1 1 d . . . . .
H018 H 0.9047 0.4205 0.5757 0.059 Uiso 1 1 calc R . . . .
C019 C 0.6048(2) 0.28317(11) 0.6124(3) 0.0533(9) Uani 1 1 d . . . . .
H019 H 0.5552 0.2947 0.5889 0.064 Uiso 1 1 calc R . . . .
C01A C 0.8496(2) 0.36134(12) 0.5332(3) 0.0515(9) Uani 1 1 d . . . . .
C01B C 0.4997(2) 0.67490(11) 0.6937(3) 0.0540(10) Uani 1 1 d . . . . .
C01C C 0.7493(2) 0.24768(11) 0.6863(3) 0.0547(10) Uani 1 1 d . . . . .
H01C H 0.7979 0.2355 0.7132 0.066 Uiso 1 1 calc R . . . .
C01D C 0.2303(2) 0.46282(11) 0.6182(2) 0.0478(8) Uani 1 1 d . . . . .
H01D H 0.1931 0.4398 0.6033 0.057 Uiso 1 1 calc R . . . .
C01E C 0.3603(2) 0.33414(11) 0.6053(3) 0.0539(10) Uani 1 1 d . . . . .
H01E H 0.3945 0.3376 0.5657 0.065 Uiso 1 1 calc R . . . .
C01F C 0.8505(2) 0.33079(13) 0.8191(3) 0.0557(10) Uani 1 1 d . . . . .
H01F H 0.8827 0.3052 0.8256 0.067 Uiso 1 1 calc R . . . .
C01G C 0.8283(2) 0.40807(13) 0.8532(3) 0.0566(10) Uani 1 1 d . . . . .
H01G H 0.8463 0.4357 0.8838 0.068 Uiso 1 1 calc R . . . .
C01H C 0.8781(2) 0.37132(13) 0.8635(3) 0.0580(10) Uani 1 1 d . . . . .
C01I C 0.1360(2) 0.50840(13) 0.6816(3) 0.0563(10) Uani 1 1 d . . . . .
C01J C 0.8428(2) 0.59758(11) 0.6690(3) 0.0525(9) Uani 1 1 d . . . . .
C01K C 0.6236(3) 0.24023(11) 0.5877(3) 0.0607(10) Uani 1 1 d . . . . .
H01K H 0.5862 0.2226 0.5455 0.073 Uiso 1 1 calc R . . . .
C01L C 0.2592(2) 0.32345(11) 0.7216(3) 0.0576(10) Uani 1 1 d . . . . .
H01L H 0.2246 0.3201 0.7606 0.069 Uiso 1 1 calc R . . . .
C01M C 0.3357(2) 0.44228(14) 0.9495(3) 0.0626(11) Uani 1 1 d . . . . .
C01N C 0.6961(3) 0.22195(12) 0.6229(3) 0.0587(11) Uani 1 1 d . . . . .
C01O C 0.3049(2) 0.40565(13) 0.8927(3) 0.0598(11) Uani 1 1 d . . . . .
H01O H 0.2649 0.3890 0.9077 0.072 Uiso 1 1 calc R . . . .
C01P C 0.3948(2) 0.46584(13) 0.9254(3) 0.0610(10) Uani 1 1 d . . . . .
H01P H 0.4157 0.4911 0.9636 0.073 Uiso 1 1 calc R . . . .
C01Q C 0.9175(2) 0.33303(12) 0.5238(3) 0.0610(11) Uani 1 1 d . . . . .
C01R C 0.2553(2) 0.29442(12) 0.6450(3) 0.0604(10) Uani 1 1 d . . . . .
C01S C 0.3063(2) 0.30070(12) 0.5877(3) 0.0585(10) Uani 1 1 d . . . . .
H01S H 0.3035 0.2811 0.5345 0.070 Uiso 1 1 calc R . . . .
C01T C 0.7160(3) 0.17591(12) 0.5864(3) 0.0695(13) Uani 1 1 d . . . . .
C01U C 0.4271(2) 0.70308(12) 0.6716(3) 0.0693(12) Uani 1 1 d . . . . .
H01A H 0.4011 0.6997 0.6036 0.104 Uiso 1 1 calc GR . . . .
H01B H 0.4396 0.7349 0.6856 0.104 Uiso 1 1 calc GR . . . .
H01H H 0.3941 0.6926 0.7115 0.104 Uiso 1 1 calc GR . . . .
C01V C 0.1977(2) 0.25572(12) 0.6194(4) 0.0674(11) Uani 1 1 d . . . . .
B01W B 0.5851(2) 0.51273(11) 0.6216(2) 0.0377(8) Uani 1 1 d . . . . .
C01X C 0.9238(3) 0.29155(13) 0.5898(4) 0.0765(13) Uani 1 1 d . . . . .
H01I H 0.9306 0.3015 0.6564 0.115 Uiso 1 1 calc GR . . . .
H01J H 0.9671 0.2732 0.5844 0.115 Uiso 1 1 calc GR . . . .
H01M H 0.8776 0.2735 0.5705 0.115 Uiso 1 1 calc GR . . . .
C01Y C 0.5517(3) 0.69475(12) 0.6358(4) 0.0826(15) Uani 1 1 d . . . . .
H01N H 0.6016 0.6807 0.6562 0.124 Uiso 1 1 calc GR . . . .
H01Q H 0.5563 0.7274 0.6468 0.124 Uiso 1 1 calc GR . . . .
H01R H 0.5305 0.6889 0.5673 0.124 Uiso 1 1 calc GR . . . .
C01Z C 0.9913(2) 0.35949(14) 0.5534(4) 0.0821(15) Uani 1 1 d . . . . .
H01T H 0.9888 0.3857 0.5112 0.123 Uiso 1 1 calc GR . . . .
H01U H 1.0333 0.3401 0.5478 0.123 Uiso 1 1 calc GR . . . .
H01V H 0.9989 0.3697 0.6200 0.123 Uiso 1 1 calc GR . . . .
C020 C 0.2399(3) 0.21057(13) 0.6239(4) 0.0874(16) Uani 1 1 d . . . . .
H02A H 0.2730 0.2115 0.5797 0.131 Uiso 1 1 calc GR . . . .
H02B H 0.2034 0.1860 0.6055 0.131 Uiso 1 1 calc GR . . . .
H02C H 0.2702 0.2055 0.6895 0.131 Uiso 1 1 calc GR . . . .
C021 C 0.5383(3) 0.67880(15) 0.8002(4) 0.0886(15) Uani 1 1 d . . . . .
H02D H 0.5055 0.6661 0.8382 0.133 Uiso 1 1 calc GR . . . .
H02E H 0.5481 0.7106 0.8171 0.133 Uiso 1 1 calc GR . . . .
H02F H 0.5861 0.6622 0.8139 0.133 Uiso 1 1 calc GR . . . .
C022 C 0.1448(3) 0.25408(15) 0.6860(4) 0.0870(15) Uani 1 1 d . . . . .
H02G H 0.1742 0.2500 0.7523 0.130 Uiso 1 1 calc GR . . . .
H02H H 0.1096 0.2288 0.6677 0.130 Uiso 1 1 calc GR . . . .
H02I H 0.1164 0.2824 0.6808 0.130 Uiso 1 1 calc GR . . . .
C023 C 0.9601(3) 0.37535(17) 0.9206(4) 0.0786(13) Uani 1 1 d . . . . .
C024 C 0.9058(3) 0.31661(16) 0.4198(3) 0.0897(16) Uani 1 1 d . . . . .
H02J H 0.8594 0.2987 0.4017 0.135 Uiso 1 1 calc GR . . . .
H02K H 0.9488 0.2980 0.4144 0.135 Uiso 1 1 calc GR . . . .
H02L H 0.9017 0.3427 0.3768 0.135 Uiso 1 1 calc GR . . . .
C025 C 0.3075(3) 0.45608(17) 1.0373(3) 0.0833(14) Uani 1 1 d . . . . .
C026 C 0.1489(3) 0.26276(15) 0.5155(4) 0.0862(14) Uani 1 1 d . . . . .
H02M H 0.1264 0.2930 0.5097 0.129 Uiso 1 1 calc GR . . . .
H02N H 0.1088 0.2400 0.5011 0.129 Uiso 1 1 calc GR . . . .
H02O H 0.1807 0.2597 0.4700 0.129 Uiso 1 1 calc GR . . . .
C028 C 0.0718(3) 0.5014(2) 0.5923(4) 0.072(2) Uani 0.808(13) 1 d . . P A 1
H02P H 0.0739 0.5248 0.5449 0.108 Uiso 0.808(13) 1 calc GR . P A 1
H02Q H 0.0234 0.5031 0.6099 0.108 Uiso 0.808(13) 1 calc GR . P A 1
H02R H 0.0768 0.4716 0.5647 0.108 Uiso 0.808(13) 1 calc GR . P A 1
C02A C 0.7232(4) 0.18247(17) 0.4850(4) 0.112(2) Uani 1 1 d . . . . .
H02S H 0.6752 0.1935 0.4449 0.169 Uiso 1 1 calc GR . . . .
H02T H 0.7359 0.1536 0.4596 0.169 Uiso 1 1 calc GR . . . .
H02U H 0.7630 0.2045 0.4846 0.169 Uiso 1 1 calc GR . . . .
C02B C 0.1295(4) 0.4696(3) 0.7509(5) 0.077(3) Uani 0.737(17) 1 d . . P A 1
H02V H 0.1295 0.4406 0.7181 0.115 Uiso 0.737(17) 1 calc GR . P A 1
H02W H 0.0825 0.4728 0.7714 0.115 Uiso 0.737(17) 1 calc GR . P A 1
H02X H 0.1724 0.4707 0.8073 0.115 Uiso 0.737(17) 1 calc GR . P A 1
C02D C 0.1279(5) 0.5523(4) 0.7295(11) 0.097(6) Uani 0.76(3) 1 d . . P A 1
H02Y H 0.1718 0.5570 0.7834 0.146 Uiso 0.76(3) 1 calc GR . P A 1
H H 0.0821 0.5516 0.7532 0.146 Uiso 0.76(3) 1 calc GR . P A 1
HA H 0.1244 0.5769 0.6831 0.146 Uiso 0.76(3) 1 calc GR . P A 1
C02E C 0.7912(5) 0.1585(2) 0.6449(6) 0.192(5) Uani 1 1 d . . . . .
H02Z H 0.8305 0.1809 0.6444 0.289 Uiso 1 1 calc GR . . . .
HB H 0.8035 0.1302 0.6170 0.289 Uiso 1 1 calc GR . . . .
HC H 0.7882 0.1532 0.7112 0.289 Uiso 1 1 calc GR . . . .
C02F C 0.6553(5) 0.14153(16) 0.5863(7) 0.175(4) Uani 1 1 d . . . . .
H02 H 0.6512 0.1365 0.6522 0.262 Uiso 1 1 calc GR . . . .
HD H 0.6681 0.1131 0.5594 0.262 Uiso 1 1 calc GR . . . .
HE H 0.6070 0.1527 0.5471 0.262 Uiso 1 1 calc GR . . . .
C1 C 0.2775(9) 0.5068(4) 1.0170(10) 0.106(5) Uani 0.608(17) 1 d . . P B 1
H1A H 0.3202 0.5270 1.0185 0.159 Uiso 0.608(17) 1 calc GR . P B 1
H1B H 0.2520 0.5161 1.0665 0.159 Uiso 0.608(17) 1 calc GR . P B 1
H1C H 0.2420 0.5084 0.9537 0.159 Uiso 0.608(17) 1 calc GR . P B 1
C2 C 0.2375(10) 0.4295(8) 1.0424(10) 0.156(8) Uani 0.69(3) 1 d . . P B 1
H2A H 0.1963 0.4368 0.9865 0.235 Uiso 0.69(3) 1 calc GR . P B 1
H2B H 0.2225 0.4376 1.1013 0.235 Uiso 0.69(3) 1 calc GR . P B 1
H2C H 0.2484 0.3971 1.0428 0.235 Uiso 0.69(3) 1 calc GR . P B 1
C3 C 0.3713(6) 0.4596(11) 1.1221(6) 0.153(13) Uani 0.70(4) 1 d . . P B 1
H3A H 0.3905 0.4294 1.1423 0.230 Uiso 0.70(4) 1 calc GR . P B 1
H3B H 0.3546 0.4742 1.1745 0.230 Uiso 0.70(4) 1 calc GR . P B 1
H3C H 0.4114 0.4777 1.1061 0.230 Uiso 0.70(4) 1 calc GR . P B 1
C3A C 0.347(3) 0.4959(11) 1.096(3) 0.15(2) Uani 0.30(4) 1 d . . P B 2
H3AA H 0.4006 0.4952 1.0974 0.229 Uiso 0.30(4) 1 calc GR . P B 2
H3AB H 0.3402 0.4941 1.1612 0.229 Uiso 0.30(4) 1 calc GR . P B 2
H3AC H 0.3247 0.5241 1.0657 0.229 Uiso 0.30(4) 1 calc GR . P B 2
C2A C 0.2357(17) 0.476(3) 1.017(2) 0.18(3) Uani 0.31(3) 1 d . . P B 2
H2AA H 0.2405 0.5077 1.0382 0.272 Uiso 0.31(3) 1 calc GR . P B 2
H2AB H 0.2038 0.4599 1.0517 0.272 Uiso 0.31(3) 1 calc GR . P B 2
H2AC H 0.2129 0.4747 0.9480 0.272 Uiso 0.31(3) 1 calc GR . P B 2
C1A C 0.3255(15) 0.4134(5) 1.1096(10) 0.111(9) Uani 0.392(17) 1 d . . P B 2
H1AA H 0.2879 0.3897 1.0872 0.166 Uiso 0.392(17) 1 calc GR . P B 2
H1AB H 0.3236 0.4230 1.1743 0.166 Uiso 0.392(17) 1 calc GR . P B 2
H1AC H 0.3759 0.4017 1.1112 0.166 Uiso 0.392(17) 1 calc GR . P B 2
C0AA C 0.094(3) 0.5530(19) 0.645(6) 0.19(4) Uani 0.24(3) 1 d . . P A 2
H0AA H 0.1309 0.5778 0.6529 0.283 Uiso 0.24(3) 1 calc GR . P A 2
H0AB H 0.0572 0.5596 0.6820 0.283 Uiso 0.24(3) 1 calc GR . P A 2
H0AC H 0.0686 0.5499 0.5769 0.283 Uiso 0.24(3) 1 calc GR . P A 2
C0 C 0.0790(14) 0.4720(11) 0.656(2) 0.089(11) Uani 0.192(13) 1 d . . P A 2
H0A H 0.0809 0.4589 0.5940 0.134 Uiso 0.192(13) 1 calc GR . P A 2
H0B H 0.0287 0.4845 0.6515 0.134 Uiso 0.192(13) 1 calc GR . P A 2
H0C H 0.0897 0.4485 0.7055 0.134 Uiso 0.192(13) 1 calc GR . P A 2
C1AA C 0.1513(12) 0.5128(16) 0.791(2) 0.126(17) Uani 0.263(17) 1 d . . P A 2
H1AD H 0.1506 0.4828 0.8191 0.190 Uiso 0.263(17) 1 calc GR . P A 2
H1AE H 0.1123 0.5317 0.8068 0.190 Uiso 0.263(17) 1 calc GR . P A 2
H1AF H 0.2008 0.5267 0.8157 0.190 Uiso 0.263(17) 1 calc GR . P A 2
C3AA C 0.9790(4) 0.3406(3) 0.9982(6) 0.160(3) Uani 1 1 d . . . . .
H3AD H 0.9477 0.3452 1.0437 0.240 Uiso 1 1 calc GR . . . .
H3AE H 1.0324 0.3432 1.0320 0.240 Uiso 1 1 calc GR . . . .
H3AF H 0.9695 0.3104 0.9697 0.240 Uiso 1 1 calc GR . . . .
C2AA C 0.9811(4) 0.4212(3) 0.9643(7) 0.191(4) Uani 1 1 d . . . . .
H2AD H 0.9692 0.4442 0.9139 0.286 Uiso 1 1 calc GR . . . .
H2AE H 1.0352 0.4219 0.9951 0.286 Uiso 1 1 calc GR . . . .
H2AF H 0.9525 0.4272 1.0124 0.286 Uiso 1 1 calc GR . . . .
C4AA C 1.0133(4) 0.3661(4) 0.8551(7) 0.227(6) Uani 1 1 d . . . . .
H4AA H 1.0055 0.3352 0.8302 0.341 Uiso 1 1 calc GR . . . .
H4AB H 1.0657 0.3698 0.8919 0.341 Uiso 1 1 calc GR . . . .
H4AC H 1.0026 0.3875 0.8014 0.341 Uiso 1 1 calc GR . . . .
C5AA C 0.7965(3) 0.64032(16) 0.6745(5) 0.118(2) Uani 1 1 d . . . . .
H5AA H 0.7647 0.6473 0.6106 0.177 Uiso 1 1 calc GR . . . .
H5AB H 0.8307 0.6657 0.6972 0.177 Uiso 1 1 calc GR . . . .
H5AC H 0.7646 0.6353 0.7192 0.177 Uiso 1 1 calc GR . . . .
C7AA C 0.8840(3) 0.60660(17) 0.5906(4) 0.103(2) Uani 1 1 d . . . . .
H7AA H 0.9177 0.5813 0.5873 0.154 Uiso 1 1 calc GR . . . .
H7AB H 0.9135 0.6344 0.6055 0.154 Uiso 1 1 calc GR . . . .
H7AC H 0.8471 0.6099 0.5287 0.154 Uiso 1 1 calc GR . . . .
C6AA C 0.8991(4) 0.5906(2) 0.7630(4) 0.142(3) Uani 1 1 d . . . . .
H6AA H 0.8726 0.5868 0.8141 0.213 Uiso 1 1 calc GR . . . .
H6AB H 0.9326 0.6169 0.7772 0.213 Uiso 1 1 calc GR . . . .
H6AC H 0.9290 0.5635 0.7593 0.213 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
C006 N001 C00K 130.1(2) . . ?
C00E N001 C006 120.2(2) . . ?
C00E N001 C00K 107.9(2) . . ?
C008 N002 C005 131.0(2) . . ?
C008 N002 C00B 120.3(3) . . ?
C00B N002 C005 106.8(2) . . ?
C00G N003 C00L 124.3(2) . . ?
C00J N003 C00G 108.7(2) . . ?
C00J N003 C00L 126.2(3) . . ?
C00N N004 C00I 124.6(3) . . ?
C00N N004 C011 108.3(3) . . ?
C011 N004 C00I 126.7(3) . . ?
C00D C005 N002 108.5(3) . . ?
C00U C005 N002 130.3(3) . . ?
C00U C005 C00D 121.0(3) . . ?
N001 C006 C00F 116.6(3) . . ?
N001 C006 C00I 121.5(3) . . ?
C00I C006 C00F 121.2(3) . . ?
C00C C007 H007 117.6 . . ?
C00P C007 H007 117.6 . . ?
C00P C007 C00C 124.9(3) . . ?
N002 C008 C00F 116.9(2) . . ?
C00L C008 N002 122.9(3) . . ?
C00L C008 C00F 119.7(3) . . ?
C00B C009 C00W 114.4(3) . . ?
C00B C009 B01W 116.6(3) . . ?
C00W C009 B01W 128.8(3) . . ?
C00E C00A C00H 107.0(3) . . ?
C015 C00A C00E 117.5(3) . . ?
C015 C00A C00H 135.4(3) . . ?
C009 C00B N002 126.0(3) . . ?
C009 C00B C00Q 124.4(3) . . ?
C00Q C00B N002 109.6(3) . . ?
C007 C00C B01W 131.1(3) . . ?
C00E C00C C007 113.3(3) . . ?
C00E C00C B01W 115.6(3) . . ?
C005 C00D C00Q 107.3(3) . . ?
C014 C00D C005 119.6(3) . . ?
C014 C00D C00Q 133.1(3) . . ?
N001 C00E C00A 109.1(2) . . ?
C00C C00E N001 125.3(3) . . ?
C00C C00E C00A 125.5(3) . . ?
C006 C00F C008 117.5(3) . . ?
C006 C00F B01W 119.9(3) . . ?
C008 C00F B01W 121.2(3) . . ?
C016 C00G N003 108.6(3) . . ?
C01E C00G N003 129.1(3) . . ?
C01E C00G C016 122.4(3) . . ?
C00K C00H C00A 106.6(3) . . ?
C018 C00H C00A 134.2(3) . . ?
C018 C00H C00K 119.2(3) . . ?
C006 C00I N004 123.2(3) . . ?
C00M C00I N004 118.4(3) . . ?
C00M C00I C006 117.3(3) . . ?
N003 C00J C00T 108.4(3) . . ?
C00Y C00J N003 129.1(3) . . ?
C00Y C00J C00T 122.5(3) . . ?
C00H C00K N001 108.8(3) . . ?
C00V C00K N001 129.3(3) . . ?
C00V C00K C00H 121.7(3) . . ?
C008 C00L N003 124.5(3) . . ?
C00M C00L N003 116.0(3) . . ?
C00M C00L C008 118.8(3) . . ?
C00I C00M C00L 123.1(3) . . ?
C00I C00M C00R 119.5(3) . . ?
C00L C00M C00R 116.9(3) . . ?
N004 C00N C010 109.3(3) . . ?
N004 C00N C012 129.1(3) . . ?
C012 C00N C010 121.6(3) . . ?
C00W C00O C00Z 117.7(3) . . ?
C00W C00O C01B 121.4(3) . . ?
C00Z C00O C01B 120.8(3) . . ?
C007 C00P C015 118.0(3) . . ?
C007 C00P C01J 122.2(3) . . ?
C015 C00P C01J 119.8(3) . . ?
C00B C00Q C00D 107.2(3) . . ?
C00Z C00Q C00B 118.9(3) . . ?
C00Z C00Q C00D 133.9(3) . . ?
N00X C00R C00M 176.3(4) . . ?
C011 C00S C010 107.0(3) . . ?
C01C C00S C010 133.7(4) . . ?
C01C C00S C011 119.1(4) . . ?
C00J C00T C016 107.4(3) . . ?
C01O C00T C00J 118.4(3) . . ?
C01O C00T C016 134.2(3) . . ?
C005 C00U H00U 121.2 . . ?
C005 C00U C01D 117.5(3) . . ?
C01D C00U H00U 121.2 . . ?
C00K C00V H00V 121.3 . . ?
C013 C00V C00K 117.4(3) . . ?
C013 C00V H00V 121.3 . . ?
C009 C00W H00W 118.0 . . ?
C00O C00W C009 124.0(3) . . ?
C00O C00W H00W 118.0 . . ?
C00J C00Y H00Y 121.4 . . ?
C00J C00Y C01P 117.2(3) . . ?
C01P C00Y H00Y 121.4 . . ?
C00O C00Z H00Z 119.8 . . ?
C00Q C00Z C00O 120.5(3) . . ?
C00Q C00Z H00Z 119.8 . . ?
C00N C010 C00S 106.7(3) . . ?
C01F C010 C00N 119.4(3) . . ?
C01F C010 C00S 133.9(3) . . ?
C00S C011 N004 108.7(3) . . ?
C019 C011 N004 129.9(3) . . ?
C019 C011 C00S 121.3(3) . . ?
C00N C012 H012 121.2 . . ?
C01G C012 C00N 117.5(3) . . ?
C01G C012 H012 121.2 . . ?
C00V C013 H013 118.7 . . ?
C00V C013 C01A 122.5(3) . . ?
C01A C013 H013 118.7 . . ?
C00D C014 H014 120.2 . . ?
C017 C014 C00D 119.7(3) . . ?
C017 C014 H014 120.2 . . ?
C00A C015 C00P 120.7(3) . . ?
C00A C015 H015 119.7 . . ?
C00P C015 H015 119.7 . . ?
C00G C016 C00T 107.0(3) . . ?
C00G C016 C01L 118.0(3) . . ?
C01L C016 C00T 134.9(3) . . ?
C014 C017 C01D 118.4(3) . . ?
C014 C017 C01I 122.1(3) . . ?
C01D C017 C01I 119.5(3) . . ?
C00H C018 H018 120.0 . . ?
C01A C018 C00H 120.1(3) . . ?
C01A C018 H018 120.0 . . ?
C011 C019 H019 120.8 . . ?
C011 C019 C01K 118.4(4) . . ?
C01K C019 H019 120.8 . . ?
C013 C01A C01Q 119.6(3) . . ?
C018 C01A C013 118.4(3) . . ?
C018 C01A C01Q 122.0(3) . . ?
C01U C01B C00O 111.3(3) . . ?
C01Y C01B C00O 111.7(3) . . ?
C01Y C01B C01U 107.5(3) . . ?
C021 C01B C00O 108.2(3) . . ?
C021 C01B C01U 109.3(3) . . ?
C021 C01B C01Y 108.7(4) . . ?
C00S C01C H01C 119.6 . . ?
C01N C01C C00S 120.8(4) . . ?
C01N C01C H01C 119.6 . . ?
C00U C01D C017 122.5(3) . . ?
C00U C01D H01D 118.7 . . ?
C017 C01D H01D 118.7 . . ?
C00G C01E H01E 121.1 . . ?
C00G C01E C01S 117.8(3) . . ?
C01S C01E H01E 121.1 . . ?
C010 C01F H01F 119.7 . . ?
C010 C01F C01H 120.7(3) . . ?
C01H C01F H01F 119.7 . . ?
C012 C01G H01G 118.5 . . ?
C012 C01G C01H 123.0(4) . . ?
C01H C01G H01G 118.5 . . ?
C01F C01H C01G 117.7(4) . . ?
C01F C01H C023 120.7(4) . . ?
C01G C01H C023 121.5(4) . . ?
C017 C01I C02B 107.9(3) . . ?
C017 C01I C0AA 113.3(10) . . ?
C028 C01I C017 109.8(3) . . ?
C028 C01I C02B 105.9(5) . . ?
C02D C01I C017 113.1(4) . . ?
C02D C01I C028 111.2(7) . . ?
C02D C01I C02B 108.6(7) . . ?
C0 C01I C017 119.8(11) . . ?
C0 C01I C0AA 106(3) . . ?
C0 C01I C1AA 104.9(18) . . ?
C1AA C01I C017 108.1(8) . . ?
C1AA C01I C0AA 103(4) . . ?
C00P C01J C5AA 112.3(3) . . ?
C7AA C01J C00P 110.2(3) . . ?
C7AA C01J C5AA 105.8(4) . . ?
C6AA C01J C00P 109.4(3) . . ?
C6AA C01J C5AA 109.5(5) . . ?
C6AA C01J C7AA 109.6(4) . . ?
C019 C01K H01K 118.9 . . ?
C019 C01K C01N 122.1(4) . . ?
C01N C01K H01K 118.9 . . ?
C016 C01L H01L 119.5 . . ?
C01R C01L C016 121.0(3) . . ?
C01R C01L H01L 119.5 . . ?
C01O C01M C01P 118.0(3) . . ?
C01O C01M C025 121.4(4) . . ?
C01P C01M C025 120.5(4) . . ?
C01C C01N C01K 118.2(3) . . ?
C01C C01N C01T 121.7(4) . . ?
C01K C01N C01T 120.0(4) . . ?
C00T C01O H01O 119.8 . . ?
C01M C01O C00T 120.5(3) . . ?
C01M C01O H01O 119.8 . . ?
C00Y C01P C01M 123.3(4) . . ?
C00Y C01P H01P 118.3 . . ?
C01M C01P H01P 118.3 . . ?
C01A C01Q C01X 108.7(3) . . ?
C01A C01Q C024 109.7(4) . . ?
C01Z C01Q C01A 112.0(3) . . ?
C01Z C01Q C01X 108.2(4) . . ?
C01Z C01Q C024 109.6(3) . . ?
C024 C01Q C01X 108.5(4) . . ?
C01L C01R C01S 118.2(3) . . ?
C01L C01R C01V 123.4(3) . . ?
C01S C01R C01V 118.4(4) . . ?
C01E C01S C01R 122.6(4) . . ?
C01E C01S H01S 118.7 . . ?
C01R C01S H01S 118.7 . . ?
C02A C01T C01N 107.5(3) . . ?
C02A C01T C02E 107.3(5) . . ?
C02A C01T C02F 109.0(5) . . ?
C02E C01T C01N 111.8(4) . . ?
C02F C01T C01N 111.3(4) . . ?
C02F C01T C02E 109.8(6) . . ?
C01B C01U H01A 109.5 . . ?
C01B C01U H01B 109.5 . . ?
C01B C01U H01H 109.5 . . ?
H01A C01U H01B 109.5 . . ?
H01A C01U H01H 109.5 . . ?
H01B C01U H01H 109.5 . . ?
C01R C01V C026 109.1(3) . . ?
C020 C01V C01R 109.3(3) . . ?
C020 C01V C026 108.7(4) . . ?
C022 C01V C01R 112.3(4) . . ?
C022 C01V C020 109.7(3) . . ?
C022 C01V C026 107.8(4) . . ?
C009 B01W C00F 114.5(3) . . ?
C00C B01W C009 129.8(3) . . ?
C00C B01W C00F 115.0(3) . . ?
C01Q C01X H01I 109.5 . . ?
C01Q C01X H01J 109.5 . . ?
C01Q C01X H01M 109.5 . . ?
H01I C01X H01J 109.5 . . ?
H01I C01X H01M 109.5 . . ?
H01J C01X H01M 109.5 . . ?
C01B C01Y H01N 109.5 . . ?
C01B C01Y H01Q 109.5 . . ?
C01B C01Y H01R 109.5 . . ?
H01N C01Y H01Q 109.5 . . ?
H01N C01Y H01R 109.5 . . ?
H01Q C01Y H01R 109.5 . . ?
C01Q C01Z H01T 109.5 . . ?
C01Q C01Z H01U 109.5 . . ?
C01Q C01Z H01V 109.5 . . ?
H01T C01Z H01U 109.5 . . ?
H01T C01Z H01V 109.5 . . ?
H01U C01Z H01V 109.5 . . ?
C01V C020 H02A 109.5 . . ?
C01V C020 H02B 109.5 . . ?
C01V C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01B C021 H02D 109.5 . . ?
C01B C021 H02E 109.5 . . ?
C01B C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C01V C022 H02G 109.5 . . ?
C01V C022 H02H 109.5 . . ?
C01V C022 H02I 109.5 . . ?
H02G C022 H02H 109.5 . . ?
H02G C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?
C01H C023 C4AA 110.2(5) . . ?
C3AA C023 C01H 111.3(4) . . ?
C3AA C023 C2AA 108.8(6) . . ?
C3AA C023 C4AA 105.5(6) . . ?
C2AA C023 C01H 114.3(4) . . ?
C2AA C023 C4AA 106.3(6) . . ?
C01Q C024 H02J 109.5 . . ?
C01Q C024 H02K 109.5 . . ?
C01Q C024 H02L 109.5 . . ?
H02J C024 H02K 109.5 . . ?
H02J C024 H02L 109.5 . . ?
H02K C024 H02L 109.5 . . ?
C01M C025 C1 105.7(5) . . ?
C01M C025 C1A 105.3(6) . . ?
C2 C025 C01M 111.1(5) . . ?
C2 C025 C1 103.8(11) . . ?
C3 C025 C01M 110.0(6) . . ?
C3 C025 C1 104.5(14) . . ?
C3 C025 C2 120.3(11) . . ?
C3A C025 C01M 116.8(11) . . ?
C3A C025 C1A 105(2) . . ?
C2A C025 C01M 115.6(13) . . ?
C2A C025 C3A 94(3) . . ?
C2A C025 C1A 120(3) . . ?
C01V C026 H02M 109.5 . . ?
C01V C026 H02N 109.5 . . ?
C01V C026 H02O 109.5 . . ?
H02M C026 H02N 109.5 . . ?
H02M C026 H02O 109.5 . . ?
H02N C026 H02O 109.5 . . ?
C01I C028 H02P 109.5 . . ?
C01I C028 H02Q 109.5 . . ?
C01I C028 H02R 109.5 . . ?
H02P C028 H02Q 109.5 . . ?
H02P C028 H02R 109.5 . . ?
H02Q C028 H02R 109.5 . . ?
C01T C02A H02S 109.5 . . ?
C01T C02A H02T 109.5 . . ?
C01T C02A H02U 109.5 . . ?
H02S C02A H02T 109.5 . . ?
H02S C02A H02U 109.5 . . ?
H02T C02A H02U 109.5 . . ?
C01I C02B H02V 109.5 . . ?
C01I C02B H02W 109.5 . . ?
C01I C02B H02X 109.5 . . ?
H02V C02B H02W 109.5 . . ?
H02V C02B H02X 109.5 . . ?
H02W C02B H02X 109.5 . . ?
C01I C02D H02Y 109.5 . . ?
C01I C02D H 109.5 . . ?
C01I C02D HA 109.5 . . ?
H02Y C02D H 109.5 . . ?
H02Y C02D HA 109.5 . . ?
H C02D HA 109.5 . . ?
C01T C02E H02Z 109.5 . . ?
C01T C02E HB 109.5 . . ?
C01T C02E HC 109.5 . . ?
H02Z C02E HB 109.5 . . ?
H02Z C02E HC 109.5 . . ?
HB C02E HC 109.5 . . ?
C01T C02F H02 109.5 . . ?
C01T C02F HD 109.5 . . ?
C01T C02F HE 109.5 . . ?
H02 C02F HD 109.5 . . ?
H02 C02F HE 109.5 . . ?
HD C02F HE 109.5 . . ?
C025 C1 H1A 109.5 . . ?
C025 C1 H1B 109.5 . . ?
C025 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C025 C2 H2A 109.5 . . ?
C025 C2 H2B 109.5 . . ?
C025 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C025 C3 H3A 109.5 . . ?
C025 C3 H3B 109.5 . . ?
C025 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C025 C3A H3AA 109.5 . . ?
C025 C3A H3AB 109.5 . . ?
C025 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C025 C2A H2AA 109.5 . . ?
C025 C2A H2AB 109.5 . . ?
C025 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C025 C1A H1AA 109.5 . . ?
C025 C1A H1AB 109.5 . . ?
C025 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C01I C0AA H0AA 109.5 . . ?
C01I C0AA H0AB 109.5 . . ?
C01I C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C01I C0 H0A 109.5 . . ?
C01I C0 H0B 109.5 . . ?
C01I C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C01I C1AA H1AD 109.5 . . ?
C01I C1AA H1AE 109.5 . . ?
C01I C1AA H1AF 109.5 . . ?
H1AD C1AA H1AE 109.5 . . ?
H1AD C1AA H1AF 109.5 . . ?
H1AE C1AA H1AF 109.5 . . ?
C023 C3AA H3AD 109.5 . . ?
C023 C3AA H3AE 109.5 . . ?
C023 C3AA H3AF 109.5 . . ?
H3AD C3AA H3AE 109.5 . . ?
H3AD C3AA H3AF 109.5 . . ?
H3AE C3AA H3AF 109.5 . . ?
C023 C2AA H2AD 109.5 . . ?
C023 C2AA H2AE 109.5 . . ?
C023 C2AA H2AF 109.5 . . ?
H2AD C2AA H2AE 109.5 . . ?
H2AD C2AA H2AF 109.5 . . ?
H2AE C2AA H2AF 109.5 . . ?
C023 C4AA H4AA 109.5 . . ?
C023 C4AA H4AB 109.5 . . ?
C023 C4AA H4AC 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
C01J C5AA H5AA 109.5 . . ?
C01J C5AA H5AB 109.5 . . ?
C01J C5AA H5AC 109.5 . . ?
H5AA C5AA H5AB 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?
C01J C7AA H7AA 109.5 . . ?
C01J C7AA H7AB 109.5 . . ?
C01J C7AA H7AC 109.5 . . ?
H7AA C7AA H7AB 109.5 . . ?
H7AA C7AA H7AC 109.5 . . ?
H7AB C7AA H7AC 109.5 . . ?
C01J C6AA H6AA 109.5 . . ?
C01J C6AA H6AB 109.5 . . ?
C01J C6AA H6AC 109.5 . . ?
H6AA C6AA H6AB 109.5 . . ?
H6AA C6AA H6AC 109.5 . . ?
H6AB C6AA H6AC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C006 1.396(4) . ?
N001 C00E 1.390(4) . ?
N001 C00K 1.417(4) . ?
N002 C005 1.429(4) . ?
N002 C008 1.404(4) . ?
N002 C00B 1.408(4) . ?
N003 C00G 1.404(4) . ?
N003 C00J 1.397(4) . ?
N003 C00L 1.415(4) . ?
N004 C00I 1.419(4) . ?
N004 C00N 1.387(4) . ?
N004 C011 1.401(4) . ?
C005 C00D 1.398(4) . ?
C005 C00U 1.376(4) . ?
C006 C00F 1.423(4) . ?
C006 C00I 1.410(4) . ?
C007 H007 0.9500 . ?
C007 C00C 1.408(4) . ?
C007 C00P 1.382(4) . ?
C008 C00F 1.432(4) . ?
C008 C00L 1.403(4) . ?
C009 C00B 1.378(4) . ?
C009 C00W 1.419(4) . ?
C009 B01W 1.549(5) . ?
C00A C00E 1.403(4) . ?
C00A C00H 1.459(4) . ?
C00A C015 1.383(4) . ?
C00B C00Q 1.392(4) . ?
C00C C00E 1.388(4) . ?
C00C B01W 1.542(5) . ?
C00D C00Q 1.450(4) . ?
C00D C014 1.394(4) . ?
C00F B01W 1.560(4) . ?
C00G C016 1.402(4) . ?
C00G C01E 1.374(5) . ?
C00H C00K 1.399(5) . ?
C00H C018 1.393(4) . ?
C00I C00M 1.385(4) . ?
C00J C00T 1.406(4) . ?
C00J C00Y 1.374(5) . ?
C00K C00V 1.386(4) . ?
C00L C00M 1.400(4) . ?
C00M C00R 1.444(4) . ?
C00N C010 1.400(4) . ?
C00N C012 1.387(5) . ?
C00O C00W 1.396(4) . ?
C00O C00Z 1.403(4) . ?
C00O C01B 1.540(4) . ?
C00P C015 1.409(4) . ?
C00P C01J 1.533(5) . ?
C00Q C00Z 1.388(4) . ?
C00R N00X 1.141(4) . ?
C00S C010 1.447(5) . ?
C00S C011 1.401(5) . ?
C00S C01C 1.400(4) . ?
C00T C016 1.445(5) . ?
C00T C01O 1.401(4) . ?
C00U H00U 0.9500 . ?
C00U C01D 1.386(4) . ?
C00V H00V 0.9500 . ?
C00V C013 1.379(4) . ?
C00W H00W 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C01P 1.380(4) . ?
C00Z H00Z 0.9500 . ?
C010 C01F 1.386(5) . ?
C011 C019 1.380(5) . ?
C012 H012 0.9500 . ?
C012 C01G 1.379(5) . ?
C013 H013 0.9500 . ?
C013 C01A 1.408(5) . ?
C014 H014 0.9500 . ?
C014 C017 1.388(5) . ?
C015 H015 0.9500 . ?
C016 C01L 1.405(5) . ?
C017 C01D 1.395(5) . ?
C017 C01I 1.532(4) . ?
C018 H018 0.9500 . ?
C018 C01A 1.390(5) . ?
C019 H019 0.9500 . ?
C019 C01K 1.387(5) . ?
C01A C01Q 1.533(5) . ?
C01B C01U 1.536(5) . ?
C01B C01Y 1.527(5) . ?
C01B C021 1.523(6) . ?
C01C H01C 0.9500 . ?
C01C C01N 1.385(6) . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01E C01S 1.379(5) . ?
C01F H01F 0.9500 . ?
C01F C01H 1.395(5) . ?
C01G H01G 0.9500 . ?
C01G C01H 1.405(5) . ?
C01H C023 1.526(6) . ?
C01I C028 1.526(7) . ?
C01I C02B 1.545(7) . ?
C01I C02D 1.495(8) . ?
C01I C0AA 1.55(3) . ?
C01I C0 1.48(3) . ?
C01I C1AA 1.53(3) . ?
C01J C5AA 1.536(6) . ?
C01J C7AA 1.525(5) . ?
C01J C6AA 1.498(7) . ?
C01K H01K 0.9500 . ?
C01K C01N 1.407(6) . ?
C01L H01L 0.9500 . ?
C01L C01R 1.385(5) . ?
C01M C01O 1.391(6) . ?
C01M C01P 1.400(5) . ?
C01M C025 1.531(5) . ?
C01N C01T 1.538(5) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01Q C01X 1.539(5) . ?
C01Q C01Z 1.527(6) . ?
C01Q C024 1.536(6) . ?
C01R C01S 1.401(5) . ?
C01R C01V 1.539(5) . ?
C01S H01S 0.9500 . ?
C01T C02A 1.506(6) . ?
C01T C02E 1.515(8) . ?
C01T C02F 1.508(7) . ?
C01U H01A 0.9800 . ?
C01U H01B 0.9800 . ?
C01U H01H 0.9800 . ?
C01V C020 1.538(5) . ?
C01V C022 1.519(6) . ?
C01V C026 1.553(7) . ?
C01X H01I 0.9800 . ?
C01X H01J 0.9800 . ?
C01X H01M 0.9800 . ?
C01Y H01N 0.9800 . ?
C01Y H01Q 0.9800 . ?
C01Y H01R 0.9800 . ?
C01Z H01T 0.9800 . ?
C01Z H01U 0.9800 . ?
C01Z H01V 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C022 H02G 0.9800 . ?
C022 H02H 0.9800 . ?
C022 H02I 0.9800 . ?
C023 C3AA 1.495(8) . ?
C023 C2AA 1.505(8) . ?
C023 C4AA 1.535(8) . ?
C024 H02J 0.9800 . ?
C024 H02K 0.9800 . ?
C024 H02L 0.9800 . ?
C025 C1 1.603(13) . ?
C025 C2 1.521(12) . ?
C025 C3 1.469(11) . ?
C025 C3A 1.52(3) . ?
C025 C2A 1.40(3) . ?
C025 C1A 1.617(16) . ?
C026 H02M 0.9800 . ?
C026 H02N 0.9800 . ?
C026 H02O 0.9800 . ?
C028 H02P 0.9800 . ?
C028 H02Q 0.9800 . ?
C028 H02R 0.9800 . ?
C02A H02S 0.9800 . ?
C02A H02T 0.9800 . ?
C02A H02U 0.9800 . ?
C02B H02V 0.9800 . ?
C02B H02W 0.9800 . ?
C02B H02X 0.9800 . ?
C02D H02Y 0.9800 . ?
C02D H 0.9800 . ?
C02D HA 0.9800 . ?
C02E H02Z 0.9800 . ?
C02E HB 0.9800 . ?
C02E HC 0.9800 . ?
C02F H02 0.9800 . ?
C02F HD 0.9800 . ?
C02F HE 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C1AA H1AD 0.9800 . ?
C1AA H1AE 0.9800 . ?
C1AA H1AF 0.9800 . ?
C3AA H3AD 0.9800 . ?
C3AA H3AE 0.9800 . ?
C3AA H3AF 0.9800 . ?
C2AA H2AD 0.9800 . ?
C2AA H2AE 0.9800 . ?
C2AA H2AF 0.9800 . ?
C4AA H4AA 0.9800 . ?
C4AA H4AB 0.9800 . ?
C4AA H4AC 0.9800 . ?
C5AA H5AA 0.9800 . ?
C5AA H5AB 0.9800 . ?
C5AA H5AC 0.9800 . ?
C7AA H7AA 0.9800 . ?
C7AA H7AB 0.9800 . ?
C7AA H7AC 0.9800 . ?
C6AA H6AA 0.9800 . ?
C6AA H6AB 0.9800 . ?
C6AA H6AC 0.9800 . ?
