#------------------------------------------------------------------------------
#$Date: 2023-11-11 01:11:35 +0200 (Sat, 11 Nov 2023) $
#$Revision: 287523 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/23/7132328.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_7132328
loop_
_publ_author_name
'Nahon, Emily E.'
'Nelmes, Gareth Roland'
'Brothers, Penelope Jane'
'Hicks, Jamie'
_publ_section_title
;
 Intramolecular C--N bond activation by a transient boryl anion
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC05182J
_journal_year                    2023
_chemical_formula_moiety         'C50 H64 K2 N2 O, C6 H6'
_chemical_formula_sum            'C56 H70 K2 N2 O'
_chemical_formula_weight         865.34
_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_date             2023-10-17
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-17 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.342(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2232(2)
_cell_length_b                   9.80740(10)
_cell_length_c                   28.2050(6)
_cell_measurement_reflns_used    8917
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.4700
_cell_measurement_theta_min      4.8800
_cell_volume                     4974.00(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  99.00   1.00    4.00    --   36.95  57.00  30.00   78
  2  ω    -26.00  58.00   1.00    4.00    --   36.95 -19.00  30.00   84
  3  ω     27.00  87.00   1.00    4.00    --   36.95-125.00 150.00   60
  4  ω     30.00 102.00   1.00    4.00    --   36.95  57.00-180.00   72
  5  ω     55.00 105.00   1.00   16.00    --  111.00 -92.00 120.00   50
  6  ω     44.00 122.00   1.00   16.00    --  111.00 -38.00  30.00   78
  7  ω    111.00 176.00   1.00   16.00    --  111.00  38.00 -30.00   65
  8  ω     48.00 108.00   1.00   16.00    --  111.00 -50.00 120.00   60
  9  ω    103.00 167.00   1.00   16.00    --  111.00  77.00  60.00   64
 10  ω     96.00 130.00   1.00   16.00    --  111.00 -38.00 -60.00   34
 11  ω     47.00  88.00   1.00   16.00    --  111.00 -38.00 -60.00   41
 12  ω    103.00 175.00   1.00   16.00    --  111.00  77.00-180.00   72
 13  ω     45.00 105.00   1.00   16.00    --  111.00 -92.00  60.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18657
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.736
_diffrn_reflns_theta_min         3.687
_exptl_absorpt_coefficient_mu    1.973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         9738
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0478
_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)+(0.0748P)²+2.5139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1374
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8403
_reflns_number_total             9738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05182j2.cif
_cod_data_source_block           1
_cod_database_code               7132328
_shelx_shelxl_version_number     2019/3
_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   0.908
_shelx_estimated_absorpt_t_min   0.682
_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. Uiso/Uaniso restraints and constraints
C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C51: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
3.a Ternary CH refined with riding coordinates:
 C30(H30), C27(H27), C42(H42), C39(H39)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C6(H6), C5(H5), C25(H25), C23(H23), C3(H3), C13(H13),
 C24(H24), C35(H35), C36(H36), C37(H37), C49(H49), C50(H50), C46(H46), C45(H45),
  C48(H48), C47(H47), C55(H55), C54(H54), C53(H53), C52(H52), C51(H51), C56(H56)
3.c Fitted hexagon refined as free rotating group:
 C55(C54,C53,C52,C51,C56)
3.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C31(H31A,H31B,H31C), C28(H28A,H28B,H28C), C32(H32A,H32B,
 H32C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C41(H41A,H41B,H41C), C29(H29A,
 H29B,H29C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C),
 C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
K1 K 0.62913(2) 0.52705(4) 0.51690(2) 0.02706(11) Uani 1 1 d . . . . .
K2 K 0.72439(2) 0.56597(5) 0.37985(2) 0.03464(12) Uani 1 1 d . . . . .
O1 O 0.63048(6) 0.76096(13) 0.47615(4) 0.0229(3) Uani 1 1 d . . . . .
N2 N 0.76474(8) 0.62348(15) 0.47531(5) 0.0226(3) Uani 1 1 d . . . . .
N1 N 0.54685(8) 0.57159(15) 0.42328(5) 0.0235(3) Uani 1 1 d . . . . .
C1 C 0.62682(9) 0.76791(18) 0.42687(6) 0.0219(3) Uani 1 1 d . . . . .
C26 C 0.41399(10) 0.5821(2) 0.38490(6) 0.0254(4) Uani 1 1 d . . . . .
C15 C 0.74831(11) 0.93835(19) 0.57450(7) 0.0275(4) Uani 1 1 d . . . . .
H15 H 0.743191 1.009793 0.596472 0.033 Uiso 1 1 calc R U . . .
C16 C 0.68921(10) 0.90501(18) 0.53866(7) 0.0251(4) Uani 1 1 d . . . . .
H16 H 0.643651 0.953459 0.536525 0.030 Uiso 1 1 calc R U . . .
C21 C 0.48092(10) 0.50859(19) 0.40292(6) 0.0223(3) Uani 1 1 d . . . . .
C6 C 0.66459(10) 0.86523(19) 0.40533(7) 0.0264(4) Uani 1 1 d . . . . .
H6 H 0.698110 0.924765 0.424634 0.032 Uiso 1 1 calc R U . . .
C2 C 0.57769(9) 0.67243(18) 0.39978(6) 0.0218(3) Uani 1 1 d . . . . .
C11 C 0.69595(9) 0.80268(18) 0.50624(6) 0.0215(3) Uani 1 1 d . . . . .
C22 C 0.47633(10) 0.36317(19) 0.40523(6) 0.0243(4) Uani 1 1 d . . . . .
C4 C 0.60473(11) 0.7918(2) 0.32669(7) 0.0290(4) Uani 1 1 d . . . . .
C33 C 0.83397(9) 0.57312(19) 0.46761(6) 0.0230(3) Uani 1 1 d . . . . .
C5 C 0.65413(11) 0.8775(2) 0.35510(7) 0.0305(4) Uani 1 1 d . . . . .
H5 H 0.680869 0.944562 0.340560 0.037 Uiso 1 1 calc R U . . .
C12 C 0.76271(9) 0.72789(18) 0.50691(6) 0.0218(3) Uani 1 1 d . . . . .
C14 C 0.81525(10) 0.86648(19) 0.57811(6) 0.0255(4) Uani 1 1 d . . . . .
C25 C 0.34772(10) 0.5098(2) 0.37058(7) 0.0301(4) Uani 1 1 d . . . . .
H25 H 0.303901 0.558868 0.358032 0.036 Uiso 1 1 calc R U . . .
C23 C 0.40871(11) 0.2975(2) 0.39139(7) 0.0293(4) Uani 1 1 d . . . . .
H23 H 0.406602 0.200992 0.393783 0.035 Uiso 1 1 calc R U . . .
C3 C 0.56910(10) 0.68910(19) 0.34906(6) 0.0253(4) Uani 1 1 d . . . . .
H3 H 0.537571 0.627421 0.329311 0.030 Uiso 1 1 calc R U . . .
C13 C 0.82152(10) 0.76546(19) 0.54448(6) 0.0246(3) Uani 1 1 d . . . . .
H13 H 0.867584 0.718680 0.546595 0.029 Uiso 1 1 calc R U . . .
C38 C 0.84809(10) 0.4307(2) 0.47332(6) 0.0266(4) Uani 1 1 d . . . . .
C24 C 0.34405(11) 0.3691(2) 0.37415(7) 0.0331(4) Uani 1 1 d . . . . .
H24 H 0.298246 0.322461 0.364981 0.040 Uiso 1 1 calc R U . . .
C34 C 0.88632(10) 0.6546(2) 0.44808(6) 0.0258(4) Uani 1 1 d . . . . .
C30 C 0.54675(10) 0.28191(19) 0.42237(7) 0.0278(4) Uani 1 1 d . . . . .
H30 H 0.574246 0.330030 0.451133 0.033 Uiso 1 1 calc R U . . .
C27 C 0.41308(11) 0.7370(2) 0.38576(7) 0.0319(4) Uani 1 1 d . . . . .
H27 H 0.458568 0.768416 0.373302 0.038 Uiso 1 1 calc R U . . .
C42 C 0.87337(11) 0.8056(2) 0.43666(7) 0.0308(4) Uani 1 1 d . . . . .
H42 H 0.824376 0.831655 0.445634 0.037 Uiso 1 1 calc R U . . .
C35 C 0.95131(10) 0.5943(2) 0.43763(7) 0.0320(4) Uani 1 1 d . . . . .
H35 H 0.986627 0.649408 0.425202 0.038 Uiso 1 1 calc R U . . .
C39 C 0.79213(11) 0.3429(2) 0.49407(7) 0.0311(4) Uani 1 1 d . . . . .
H39 H 0.741404 0.374805 0.479356 0.037 Uiso 1 1 calc R U . . .
C17 C 0.87830(11) 0.9006(2) 0.61978(7) 0.0315(4) Uani 1 1 d . . . . .
C36 C 0.96573(11) 0.4571(2) 0.44481(8) 0.0356(5) Uani 1 1 d . . . . .
H36 H 1.010777 0.418739 0.438064 0.043 Uiso 1 1 calc R U . . .
C37 C 0.91359(11) 0.3762(2) 0.46201(7) 0.0326(4) Uani 1 1 d . . . . .
H37 H 0.922743 0.281197 0.466175 0.039 Uiso 1 1 calc R U . . .
C44 C 0.93365(13) 0.8949(2) 0.46589(9) 0.0403(5) Uani 1 1 d . . . . .
H44A H 0.933861 0.879940 0.500269 0.060 Uiso 1 1 calc R U . . .
H44B H 0.923204 0.991085 0.458168 0.060 Uiso 1 1 calc R U . . .
H44C H 0.982357 0.870601 0.457890 0.060 Uiso 1 1 calc R U . . .
C31 C 0.59715(12) 0.2822(3) 0.38373(9) 0.0406(5) Uani 1 1 d . . . . .
H31A H 0.575904 0.222344 0.357194 0.061 Uiso 1 1 calc R U . . .
H31B H 0.646738 0.249217 0.397680 0.061 Uiso 1 1 calc R U . . .
H31C H 0.600998 0.375165 0.371644 0.061 Uiso 1 1 calc R U . . .
C7 C 0.58525(15) 0.8118(3) 0.27186(8) 0.0427(5) Uani 1 1 d . . . . .
C28 C 0.41967(13) 0.7887(2) 0.43726(8) 0.0389(5) Uani 1 1 d . . . . .
H28A H 0.372935 0.771672 0.449227 0.058 Uiso 1 1 calc R U . . .
H28B H 0.429994 0.886770 0.438054 0.058 Uiso 1 1 calc R U . . .
H28C H 0.460312 0.740742 0.457589 0.058 Uiso 1 1 calc R U . . .
C32 C 0.53387(14) 0.1353(2) 0.43753(9) 0.0412(5) Uani 1 1 d . . . . .
H32A H 0.500092 0.135201 0.461259 0.062 Uiso 1 1 calc R U . . .
H32B H 0.581461 0.094355 0.451720 0.062 Uiso 1 1 calc R U . . .
H32C H 0.511814 0.082242 0.409343 0.062 Uiso 1 1 calc R U . . .
C40 C 0.79994(13) 0.3674(2) 0.54835(8) 0.0396(5) Uani 1 1 d . . . . .
H40A H 0.849348 0.337880 0.564006 0.059 Uiso 1 1 calc R U . . .
H40B H 0.761794 0.315236 0.561277 0.059 Uiso 1 1 calc R U . . .
H40C H 0.793681 0.464746 0.554452 0.059 Uiso 1 1 calc R U . . .
C43 C 0.87011(13) 0.8350(3) 0.38304(8) 0.0443(5) Uani 1 1 d . . . . .
H43A H 0.917609 0.810078 0.373372 0.066 Uiso 1 1 calc R U . . .
H43B H 0.860631 0.932357 0.376988 0.066 Uiso 1 1 calc R U . . .
H43C H 0.829984 0.781521 0.364458 0.066 Uiso 1 1 calc R U . . .
C41 C 0.79624(15) 0.1904(2) 0.48340(9) 0.0442(5) Uani 1 1 d . . . . .
H41A H 0.793119 0.176735 0.448706 0.066 Uiso 1 1 calc R U . . .
H41B H 0.754803 0.143226 0.494556 0.066 Uiso 1 1 calc R U . . .
H41C H 0.843428 0.153518 0.500085 0.066 Uiso 1 1 calc R U . . .
C29 C 0.34617(14) 0.8010(3) 0.35355(9) 0.0484(6) Uani 1 1 d . . . . .
H29A H 0.342456 0.764338 0.320927 0.073 Uiso 1 1 calc R U . . .
H29B H 0.352620 0.900163 0.352763 0.073 Uiso 1 1 calc R U . . .
H29C H 0.300645 0.779549 0.366350 0.073 Uiso 1 1 calc R U . . .
C20 C 0.94891(13) 0.8179(3) 0.61853(9) 0.0468(6) Uani 1 1 d . . . . .
H20A H 0.938450 0.720882 0.622416 0.070 Uiso 1 1 calc R U . . .
H20B H 0.987729 0.847530 0.644703 0.070 Uiso 1 1 calc R U . . .
H20C H 0.965878 0.832188 0.587668 0.070 Uiso 1 1 calc R U . . .
C19 C 0.89875(15) 1.0522(3) 0.61724(11) 0.0525(6) Uani 1 1 d . . . . .
H19A H 0.915447 1.070730 0.586554 0.079 Uiso 1 1 calc R U . . .
H19B H 0.938782 1.074131 0.643743 0.079 Uiso 1 1 calc R U . . .
H19C H 0.855058 1.108236 0.619807 0.079 Uiso 1 1 calc R U . . .
C18 C 0.85162(15) 0.8721(4) 0.66759(8) 0.0554(7) Uani 1 1 d . . . . .
H18A H 0.808205 0.929088 0.670037 0.083 Uiso 1 1 calc R U . . .
H18B H 0.891596 0.893326 0.694219 0.083 Uiso 1 1 calc R U . . .
H18C H 0.837977 0.775754 0.669115 0.083 Uiso 1 1 calc R U . . .
C49 C 0.85439(15) 0.4080(4) 0.32901(10) 0.0640(9) Uani 1 1 d . . . . .
H49 H 0.901682 0.440233 0.343948 0.077 Uiso 1 1 calc R U . . .
C50 C 0.82529(19) 0.2968(4) 0.34658(11) 0.0655(8) Uani 1 1 d . . . . .
H50 H 0.852544 0.250390 0.373367 0.079 Uiso 1 1 calc R U . . .
C46 C 0.71825(16) 0.3148(5) 0.28847(14) 0.0783(12) Uani 1 1 d . . . . .
H46 H 0.670181 0.282416 0.275123 0.094 Uiso 1 1 calc R U . . .
C45 C 0.7578(2) 0.2503(4) 0.32655(13) 0.0743(10) Uani 1 1 d . . . . .
H45 H 0.737807 0.171490 0.339352 0.089 Uiso 1 1 calc R U . . .
C48 C 0.8172(2) 0.4755(4) 0.29003(12) 0.0738(10) Uani 1 1 d . . . . .
H48 H 0.838320 0.553634 0.277578 0.089 Uiso 1 1 calc R U . . .
C10 C 0.6163(2) 0.9428(3) 0.25460(10) 0.0650(8) Uani 1 1 d . . . . .
H10A H 0.601601 1.019793 0.273157 0.098 Uiso 1 1 calc R U . . .
H10B H 0.596590 0.956241 0.220470 0.098 Uiso 1 1 calc R U . . .
H10C H 0.670632 0.937177 0.259012 0.098 Uiso 1 1 calc R U . . .
C47 C 0.7473(2) 0.4273(4) 0.26883(11) 0.0765(11) Uani 1 1 d . . . . .
H47 H 0.720313 0.471325 0.241406 0.092 Uiso 1 1 calc R U . . .
C55 C 0.97408(12) 0.9403(3) 0.22661(10) 0.0840(10) Uani 1 1 d G U . . .
H55 H 1.018633 0.890049 0.226500 0.101 Uiso 1 1 calc R U . . .
C54 C 0.95364(17) 1.0412(3) 0.19243(10) 0.1052(12) Uani 1 1 d G U . . .
H54 H 0.984227 1.060048 0.168968 0.126 Uiso 1 1 calc R U . . .
C53 C 0.88845(19) 1.1147(3) 0.19259(11) 0.1144(13) Uani 1 1 d G U . . .
H53 H 0.874481 1.183711 0.169234 0.137 Uiso 1 1 calc R U . . .
C52 C 0.84369(16) 1.0872(4) 0.22692(11) 0.1135(13) Uani 1 1 d G U . . .
H52 H 0.799140 1.137378 0.227031 0.136 Uiso 1 1 calc R U . . .
C51 C 0.86413(15) 0.9862(4) 0.26110(9) 0.1072(12) Uani 1 1 d G U . . .
H51 H 0.833544 0.967380 0.284563 0.129 Uiso 1 1 calc R U . . .
C56 C 0.92932(15) 0.9127(3) 0.26094(9) 0.0864(10) Uani 1 1 d G U . . .
H56 H 0.943290 0.843715 0.284298 0.104 Uiso 1 1 calc R U . . .
C8 C 0.6060(4) 0.6898(4) 0.24600(11) 0.118(2) Uani 1 1 d . . . . .
H8A H 0.660299 0.683214 0.249780 0.177 Uiso 1 1 calc R U . . .
H8B H 0.585270 0.697533 0.211803 0.177 Uiso 1 1 calc R U . . .
H8C H 0.586150 0.607943 0.259314 0.177 Uiso 1 1 calc R U . . .
C9 C 0.49878(19) 0.8260(5) 0.25868(12) 0.0856(13) Uani 1 1 d . . . . .
H9A H 0.475298 0.738774 0.264111 0.128 Uiso 1 1 calc R U . . .
H9B H 0.485549 0.851825 0.224796 0.128 Uiso 1 1 calc R U . . .
H9C H 0.481353 0.896424 0.278869 0.128 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 0.0181 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'
K K 0.3868 1.0657 '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'
O O 0.0492 0.0322 '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
O1 K1 N2 58.94(4) . . ?
O1 K1 N1 59.35(4) . . ?
O1 K1 C1 20.34(4) . . ?
O1 K1 C26 135.35(5) . 3_666 ?
O1 K1 C21 117.12(4) . 3_666 ?
O1 K1 C11 27.94(4) . . ?
O1 K1 C22 93.16(4) . 3_666 ?
O1 K1 C12 48.98(4) . . ?
O1 K1 C25 122.92(5) . 3_666 ?
O1 K1 C23 84.41(5) . 3_666 ?
O1 K1 C24 97.72(5) . 3_666 ?
N2 K1 C1 54.63(4) . . ?
N2 K1 C26 140.15(4) . 3_666 ?
N2 K1 C21 157.35(4) . 3_666 ?
N2 K1 C22 138.12(4) . 3_666 ?
N2 K1 C12 25.14(4) . . ?
N2 K1 C25 115.96(5) . 3_666 ?
N2 K1 C23 115.37(4) . 3_666 ?
N2 K1 C24 105.28(5) . 3_666 ?
N1 K1 N2 86.19(4) . . ?
N1 K1 C1 43.48(4) . . ?
N1 K1 C26 133.65(5) . 3_666 ?
N1 K1 C21 111.53(4) . 3_666 ?
N1 K1 C11 85.99(5) . . ?
N1 K1 C22 106.79(5) . 3_666 ?
N1 K1 C12 96.78(4) . . ?
N1 K1 C25 156.07(5) . 3_666 ?
N1 K1 C23 120.33(5) . 3_666 ?
N1 K1 C24 144.73(5) . 3_666 ?
C26 K1 C1 153.08(5) 3_666 . ?
C26 K1 C21 25.65(4) 3_666 3_666 ?
C26 K1 C22 44.23(5) 3_666 3_666 ?
C26 K1 C23 51.38(5) 3_666 3_666 ?
C26 K1 C24 44.96(5) 3_666 3_666 ?
C21 K1 C1 130.02(4) 3_666 . ?
C21 K1 C22 25.03(4) 3_666 3_666 ?
C11 K1 N2 46.78(4) . . ?
C11 K1 C1 43.01(4) . . ?
C11 K1 C26 123.48(5) . 3_666 ?
C11 K1 C21 117.99(5) . 3_666 ?
C11 K1 C22 93.56(5) . 3_666 ?
C11 K1 C12 26.33(4) . . ?
C11 K1 C25 102.36(5) . 3_666 ?
C11 K1 C23 75.31(5) . 3_666 ?
C11 K1 C24 78.93(5) . 3_666 ?
C22 K1 C1 108.91(4) 3_666 . ?
C12 K1 C1 55.30(4) . . ?
C12 K1 C26 125.87(5) . 3_666 ?
C12 K1 C21 133.69(5) . 3_666 ?
C12 K1 C22 113.02(5) . 3_666 ?
C12 K1 C23 90.40(5) . 3_666 ?
C12 K1 C24 83.57(5) . 3_666 ?
C25 K1 C1 143.11(5) 3_666 . ?
C25 K1 C26 25.56(5) 3_666 3_666 ?
C25 K1 C21 44.76(5) 3_666 3_666 ?
C25 K1 C22 50.91(5) 3_666 3_666 ?
C25 K1 C12 100.42(5) 3_666 . ?
C25 K1 C23 43.59(5) 3_666 3_666 ?
C25 K1 C24 25.20(6) 3_666 3_666 ?
C23 K1 C1 104.00(5) 3_666 . ?
C23 K1 C21 43.88(5) 3_666 3_666 ?
C23 K1 C22 24.30(5) 3_666 3_666 ?
C24 K1 C1 117.96(5) 3_666 . ?
C24 K1 C21 52.12(5) 3_666 3_666 ?
C24 K1 C22 43.66(5) 3_666 3_666 ?
C24 K1 C23 24.77(5) 3_666 3_666 ?
N2 K2 C1 61.83(4) . . ?
N2 K2 C6 69.03(5) . . ?
N2 K2 C2 81.34(5) . . ?
N2 K2 C4 111.24(5) . . ?
N2 K2 C33 28.54(4) . . ?
N2 K2 C5 92.85(5) . . ?
N2 K2 C3 106.61(5) . . ?
N2 K2 C34 46.56(4) . . ?
N2 K2 C49 114.98(6) . . ?
N2 K2 C50 110.95(6) . . ?
N2 K2 C48 134.79(8) . . ?
C1 K2 C6 24.85(5) . . ?
C1 K2 C4 51.81(5) . . ?
C1 K2 C5 43.81(5) . . ?
C1 K2 C34 95.80(5) . . ?
C1 K2 C49 167.28(7) . . ?
C1 K2 C50 167.94(7) . . ?
C1 K2 C48 151.48(8) . . ?
C6 K2 C4 43.34(5) . . ?
C6 K2 C5 24.53(5) . . ?
C6 K2 C34 86.26(5) . . ?
C6 K2 C49 143.09(8) . . ?
C6 K2 C50 165.45(7) . . ?
C6 K2 C48 128.91(7) . . ?
C2 K2 C1 27.00(5) . . ?
C2 K2 C6 45.99(5) . . ?
C2 K2 C4 46.25(5) . . ?
C2 K2 C5 53.10(5) . . ?
C2 K2 C3 27.06(5) . . ?
C2 K2 C34 121.82(5) . . ?
C2 K2 C49 162.70(6) . . ?
C2 K2 C50 148.19(7) . . ?
C2 K2 C48 142.97(8) . . ?
C4 K2 C5 24.12(5) . . ?
C4 K2 C34 122.75(5) . . ?
C4 K2 C49 125.41(7) . . ?
C4 K2 C50 137.47(6) . . ?
C4 K2 C48 102.11(8) . . ?
C33 K2 C1 89.02(5) . . ?
C33 K2 C6 89.92(5) . . ?
C33 K2 C2 109.87(5) . . ?
C33 K2 C4 132.95(5) . . ?
C33 K2 C5 109.96(5) . . ?
C33 K2 C3 134.68(5) . . ?
C33 K2 C34 24.88(5) . . ?
C33 K2 C49 86.56(6) . . ?
C33 K2 C50 85.83(7) . . ?
C33 K2 C48 106.56(8) . . ?
C5 K2 C34 98.85(5) . . ?
C5 K2 C50 148.17(7) . . ?
C5 K2 C48 107.71(8) . . ?
C3 K2 C1 45.83(5) . . ?
C3 K2 C6 51.74(5) . . ?
C3 K2 C4 25.15(5) . . ?
C3 K2 C5 43.70(5) . . ?
C3 K2 C34 137.97(5) . . ?
C3 K2 C49 138.25(6) . . ?
C3 K2 C50 137.31(7) . . ?
C3 K2 C48 116.16(8) . . ?
C34 K2 C50 84.04(7) . . ?
C34 K2 C48 89.85(8) . . ?
C49 K2 C5 127.47(8) . . ?
C49 K2 C34 75.42(6) . . ?
C49 K2 C50 22.80(8) . . ?
C49 K2 C48 23.42(9) . . ?
C48 K2 C50 40.47(9) . . ?
C1 O1 K1 119.46(10) . . ?
C1 O1 C11 119.32(13) . . ?
C11 O1 K1 93.35(9) . . ?
K2 N2 K1 102.09(5) . . ?
C33 N2 K1 138.95(12) . . ?
C33 N2 K2 83.09(9) . . ?
C12 N2 K1 82.64(9) . . ?
C12 N2 K2 140.22(12) . . ?
C12 N2 C33 119.09(14) . . ?
C21 N1 K1 127.17(11) . . ?
C2 N1 K1 111.45(11) . . ?
C2 N1 C21 121.27(15) . . ?
K2 C1 K1 86.46(4) . . ?
O1 C1 K1 40.21(8) . . ?
O1 C1 K2 117.46(10) . . ?
O1 C1 C2 115.42(15) . . ?
C6 C1 K1 148.24(12) . . ?
C6 C1 K2 83.77(11) . . ?
C6 C1 O1 122.19(16) . . ?
C6 C1 C2 122.29(16) . . ?
C2 C1 K1 82.93(10) . . ?
C2 C1 K2 72.87(9) . . ?
C21 C26 K1 80.72(10) . 3_666 ?
C21 C26 C27 120.46(17) . . ?
C25 C26 K1 75.99(10) . 3_666 ?
C25 C26 C21 119.33(18) . . ?
C25 C26 C27 119.95(17) . . ?
C27 C26 K1 108.51(11) . 3_666 ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.86(17) . . ?
C14 C15 H15 120.1 . . ?
C15 C16 H16 119.6 . . ?
C11 C16 C15 120.80(16) . . ?
C11 C16 H16 119.6 . . ?
N1 C21 K1 110.31(10) . 3_666 ?
N1 C21 C26 123.39(17) . . ?
N1 C21 C22 118.51(16) . . ?
C26 C21 K1 73.63(9) . 3_666 ?
C22 C21 K1 79.35(10) . 3_666 ?
C22 C21 C26 117.64(16) . . ?
K2 C6 H6 118.3 . . ?
C1 C6 K2 71.38(10) . . ?
C1 C6 H6 119.7 . . ?
C1 C6 C5 120.67(17) . . ?
C5 C6 K2 81.38(12) . . ?
C5 C6 H6 119.7 . . ?
N1 C2 K2 106.77(11) . . ?
N1 C2 C1 119.21(15) . . ?
N1 C2 C3 125.89(16) . . ?
C1 C2 K2 80.13(9) . . ?
C3 C2 K2 78.94(10) . . ?
C3 C2 C1 114.81(16) . . ?
O1 C11 K1 58.71(8) . . ?
O1 C11 C12 119.92(15) . . ?
C16 C11 K1 120.60(12) . . ?
C16 C11 O1 117.01(15) . . ?
C16 C11 C12 122.49(16) . . ?
C12 C11 K1 83.91(10) . . ?
C21 C22 K1 75.62(10) . 3_666 ?
C21 C22 C30 118.97(16) . . ?
C23 C22 K1 75.77(10) . 3_666 ?
C23 C22 C21 120.34(17) . . ?
C23 C22 C30 120.69(17) . . ?
C30 C22 K1 120.54(11) . 3_666 ?
C5 C4 K2 79.92(12) . . ?
C5 C4 C3 118.67(17) . . ?
C5 C4 C7 121.61(18) . . ?
C3 C4 K2 68.46(10) . . ?
C3 C4 C7 119.64(18) . . ?
C7 C4 K2 124.73(14) . . ?
N2 C33 K2 68.37(9) . . ?
N2 C33 C38 118.54(17) . . ?
N2 C33 C34 122.57(17) . . ?
C38 C33 K2 99.12(11) . . ?
C34 C33 K2 95.44(11) . . ?
C34 C33 C38 118.32(16) . . ?
K2 C5 H5 121.1 . . ?
C6 C5 K2 74.09(11) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 K2 75.95(12) . . ?
C4 C5 C6 119.98(17) . . ?
C4 C5 H5 120.0 . . ?
N2 C12 K1 72.22(9) . . ?
N2 C12 C11 119.64(15) . . ?
N2 C12 C13 125.65(16) . . ?
C11 C12 K1 69.76(10) . . ?
C11 C12 C13 114.54(15) . . ?
C13 C12 K1 125.97(11) . . ?
C15 C14 C17 118.67(16) . . ?
C13 C14 C15 118.50(17) . . ?
C13 C14 C17 122.81(17) . . ?
K1 C25 H25 113.6 3_666 . ?
C26 C25 K1 78.46(11) . 3_666 ?
C26 C25 H25 118.9 . . ?
C24 C25 K1 79.22(11) . 3_666 ?
C24 C25 C26 122.14(18) . . ?
C24 C25 H25 118.9 . . ?
K1 C23 H23 116.9 3_666 . ?
C22 C23 K1 79.93(11) . 3_666 ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.81(19) . . ?
C24 C23 K1 74.67(11) . 3_666 ?
C24 C23 H23 119.1 . . ?
K2 C3 H3 110.9 . . ?
C2 C3 K2 74.00(10) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 K2 86.39(11) . . ?
C4 C3 C2 123.46(17) . . ?
C4 C3 H3 118.3 . . ?
C12 C13 H13 118.1 . . ?
C14 C13 C12 123.78(16) . . ?
C14 C13 H13 118.1 . . ?
C33 C38 K2 56.78(9) . . ?
C33 C38 C39 118.56(16) . . ?
C39 C38 K2 96.67(11) . . ?
C37 C38 K2 116.86(13) . . ?
C37 C38 C33 119.81(18) . . ?
C37 C38 C39 121.57(18) . . ?
K1 C24 H24 113.9 3_666 . ?
C25 C24 K1 75.58(11) . 3_666 ?
C25 C24 C23 118.70(18) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 K1 80.56(11) . 3_666 ?
C23 C24 H24 120.7 . . ?
C33 C34 K2 59.68(9) . . ?
C33 C34 C42 122.45(16) . . ?
C42 C34 K2 92.22(11) . . ?
C35 C34 K2 117.69(12) . . ?
C35 C34 C33 119.25(18) . . ?
C35 C34 C42 118.27(17) . . ?
C22 C30 H30 107.2 . . ?
C22 C30 C31 110.16(16) . . ?
C22 C30 C32 114.95(17) . . ?
C31 C30 H30 107.2 . . ?
C32 C30 H30 107.2 . . ?
C32 C30 C31 109.68(17) . . ?
C26 C27 H27 106.9 . . ?
C26 C27 C28 110.37(16) . . ?
C26 C27 C29 114.21(19) . . ?
C28 C27 H27 106.9 . . ?
C28 C27 C29 111.15(18) . . ?
C29 C27 H27 106.9 . . ?
C34 C42 H42 108.0 . . ?
C34 C42 C44 111.56(17) . . ?
C34 C42 C43 111.80(18) . . ?
C44 C42 H42 108.0 . . ?
C43 C42 H42 108.0 . . ?
C43 C42 C44 109.41(17) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 C34 121.98(19) . . ?
C36 C35 H35 119.0 . . ?
C38 C39 H39 107.2 . . ?
C38 C39 C40 109.63(17) . . ?
C38 C39 C41 114.84(17) . . ?
C40 C39 H39 107.2 . . ?
C41 C39 H39 107.2 . . ?
C41 C39 C40 110.49(18) . . ?
C20 C17 C14 113.21(16) . . ?
C20 C17 C19 107.5(2) . . ?
C20 C17 C18 108.2(2) . . ?
C19 C17 C14 109.32(17) . . ?
C18 C17 C14 109.15(17) . . ?
C18 C17 C19 109.3(2) . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.04(18) . . ?
C37 C36 H36 120.5 . . ?
C38 C37 H37 119.3 . . ?
C36 C37 C38 121.50(19) . . ?
C36 C37 H37 119.3 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C4 C7 C9 108.0(2) . . ?
C10 C7 C4 113.1(2) . . ?
C10 C7 C9 105.2(2) . . ?
C8 C7 C4 110.8(2) . . ?
C8 C7 C10 112.9(3) . . ?
C8 C7 C9 106.4(3) . . ?
K1 C28 H28A 55.9 3_666 . ?
K1 C28 H28B 155.9 3_666 . ?
K1 C28 H28C 64.9 3_666 . ?
C27 C28 K1 94.13(12) . 3_666 ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
K1 C40 H40A 165.8 . . ?
K1 C40 H40B 70.7 . . ?
K1 C40 H40C 58.7 . . ?
C39 C40 K1 83.18(12) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
K2 C49 H49 108.1 . . ?
C50 C49 K2 82.44(18) . . ?
C50 C49 H49 119.4 . . ?
C50 C49 C48 121.1(3) . . ?
C48 C49 K2 80.0(2) . . ?
C48 C49 H49 119.4 . . ?
K2 C50 H50 112.6 . . ?
C49 C50 K2 74.77(19) . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C45 120.6(3) . . ?
C45 C50 K2 83.2(2) . . ?
C45 C50 H50 119.7 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.3(3) . . ?
C47 C46 H46 119.8 . . ?
K2 C45 H45 116.6 . . ?
C50 C45 K2 74.6(2) . . ?
C50 C45 C46 120.6(3) . . ?
C50 C45 H45 119.7 . . ?
C46 C45 K2 79.7(2) . . ?
C46 C45 H45 119.7 . . ?
K2 C48 H48 110.3 . . ?
C49 C48 K2 76.57(17) . . ?
C49 C48 H48 120.7 . . ?
C49 C48 C47 118.6(3) . . ?
C47 C48 K2 83.0(2) . . ?
C47 C48 H48 120.7 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
K2 C47 H47 115.5 . . ?
C46 C47 K2 80.93(19) . . ?
C46 C47 C48 118.8(3) . . ?
C46 C47 H47 120.6 . . ?
C48 C47 K2 73.66(18) . . ?
C48 C47 H47 120.6 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C56 C51 C52 120.0 . . ?
C56 C51 H51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 C55 120.0 . . ?
C51 C56 H56 120.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
K1 O1 2.5678(13) . ?
K1 N2 3.0527(15) . ?
K1 N1 2.8506(15) . ?
K1 C1 3.4635(18) . ?
K1 C26 3.1845(18) 3_666 ?
K1 C21 3.2756(17) 3_666 ?
K1 C11 2.9998(18) . ?
K1 C22 3.3237(17) 3_666 ?
K1 C12 3.1793(17) . ?
K1 C25 3.1535(19) 3_666 ?
K1 C23 3.2720(19) 3_666 ?
K1 C24 3.199(2) 3_666 ?
K2 N2 2.7322(15) . ?
K2 C1 3.0995(17) . ?
K2 C6 3.2515(19) . ?
K2 C2 3.0065(17) . ?
K2 C4 3.294(2) . ?
K2 C33 2.9179(17) . ?
K2 C5 3.343(2) . ?
K2 C3 3.0696(18) . ?
K2 C34 3.3650(18) . ?
K2 C49 3.343(3) . ?
K2 C50 3.434(3) . ?
K2 C48 3.385(3) . ?
O1 C1 1.382(2) . ?
O1 C11 1.408(2) . ?
N2 C33 1.404(2) . ?
N2 C12 1.362(2) . ?
N1 C21 1.390(2) . ?
N1 C2 1.362(2) . ?
C1 C6 1.375(3) . ?
C1 C2 1.428(2) . ?
C26 C21 1.437(2) . ?
C26 C25 1.402(3) . ?
C26 C27 1.519(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(3) . ?
C15 C14 1.398(3) . ?
C16 H16 0.9500 . ?
C16 C11 1.376(2) . ?
C21 C22 1.431(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.404(3) . ?
C2 C3 1.423(2) . ?
C11 C12 1.418(2) . ?
C22 C23 1.389(3) . ?
C22 C30 1.521(3) . ?
C4 C5 1.388(3) . ?
C4 C3 1.403(3) . ?
C4 C7 1.542(3) . ?
C33 C38 1.424(3) . ?
C33 C34 1.422(3) . ?
C5 H5 0.9500 . ?
C12 C13 1.428(2) . ?
C14 C13 1.389(3) . ?
C14 C17 1.541(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(3) . ?
C3 H3 0.9500 . ?
C13 H13 0.9500 . ?
C38 C39 1.522(3) . ?
C38 C37 1.392(3) . ?
C24 H24 0.9500 . ?
C34 C42 1.526(3) . ?
C34 C35 1.397(3) . ?
C30 H30 1.0000 . ?
C30 C31 1.535(3) . ?
C30 C32 1.529(3) . ?
C27 H27 1.0000 . ?
C27 C28 1.525(3) . ?
C27 C29 1.532(3) . ?
C42 H42 1.0000 . ?
C42 C44 1.536(3) . ?
C42 C43 1.531(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(3) . ?
C39 H39 1.0000 . ?
C39 C40 1.533(3) . ?
C39 C41 1.530(3) . ?
C17 C20 1.526(3) . ?
C17 C19 1.537(3) . ?
C17 C18 1.532(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(3) . ?
C37 H37 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C7 C10 1.515(4) . ?
C7 C8 1.482(4) . ?
C7 C9 1.565(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.342(5) . ?
C49 C48 1.366(5) . ?
C50 H50 0.9500 . ?
C50 C45 1.347(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.350(6) . ?
C46 C47 1.379(6) . ?
C45 H45 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.399(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C47 H47 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.3900 . ?
C55 C56 1.3900 . ?
C54 H54 0.9500 . ?
C54 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C56 1.3900 . ?
C56 H56 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O1 C1 K2 -43.73(13) . . . . ?
K1 O1 C1 C6 -144.26(14) . . . . ?
K1 O1 C1 C2 39.35(17) . . . . ?
K1 O1 C11 C16 -111.03(15) . . . . ?
K1 O1 C11 C12 60.46(15) . . . . ?
K1 N2 C33 K2 100.50(14) . . . . ?
K1 N2 C33 C38 11.7(3) . . . . ?
K1 N2 C33 C34 -177.10(12) . . . . ?
K1 N2 C12 C11 -53.09(15) . . . . ?
K1 N2 C12 C13 121.95(17) . . . . ?
K1 N1 C21 K1 39.48(16) . . . 3_666 ?
K1 N1 C21 C26 122.82(15) . . . . ?
K1 N1 C21 C22 -49.2(2) . . . . ?
K1 N1 C2 K2 67.88(10) . . . . ?
K1 N1 C2 C1 -20.02(19) . . . . ?
K1 N1 C2 C3 156.20(14) . . . . ?
K1 C1 C6 K2 72.9(2) . . . . ?
K1 C1 C6 C5 140.33(19) . . . . ?
K1 C1 C2 K2 -88.46(3) . . . . ?
K1 C1 C2 N1 15.32(14) . . . . ?
K1 C1 C2 C3 -161.31(14) . . . . ?
K1 C26 C21 N1 -103.87(15) 3_666 . . . ?
K1 C26 C21 C22 68.21(14) 3_666 . . . ?
K1 C26 C25 C24 -69.28(17) 3_666 . . . ?
K1 C26 C27 C28 20.07(18) 3_666 . . . ?
K1 C26 C27 C29 -106.01(16) 3_666 . . . ?
K1 C21 C22 C23 63.63(15) 3_666 . . . ?
K1 C21 C22 C30 -117.23(15) 3_666 . . . ?
K1 C11 C12 N2 54.25(15) . . . . ?
K1 C11 C12 C13 -121.32(14) . . . . ?
K1 C22 C23 C24 64.78(17) 3_666 . . . ?
K1 C22 C30 C31 -162.31(13) 3_666 . . . ?
K1 C22 C30 C32 73.18(19) 3_666 . . . ?
K1 C12 C13 C14 -81.9(2) . . . . ?
K1 C25 C24 C23 -70.50(17) 3_666 . . . ?
K1 C23 C24 C25 67.74(16) 3_666 . . . ?
K2 N2 C33 C38 -88.77(15) . . . . ?
K2 N2 C33 C34 82.39(16) . . . . ?
K2 N2 C12 K1 100.07(15) . . . . ?
K2 N2 C12 C11 47.0(3) . . . . ?
K2 N2 C12 C13 -137.98(16) . . . . ?
K2 C1 C6 C5 67.43(17) . . . . ?
K2 C1 C2 N1 103.79(15) . . . . ?
K2 C1 C2 C3 -72.85(13) . . . . ?
K2 C6 C5 C4 62.88(18) . . . . ?
K2 C2 C3 C4 -74.46(17) . . . . ?
K2 C4 C5 C6 -61.93(18) . . . . ?
K2 C4 C3 C2 68.12(16) . . . . ?
K2 C4 C7 C10 -108.4(2) . . . . ?
K2 C4 C7 C8 19.5(4) . . . . ?
K2 C4 C7 C9 135.6(2) . . . . ?
K2 C33 C38 C39 -78.56(16) . . . . ?
K2 C33 C38 C37 104.32(16) . . . . ?
K2 C33 C34 C42 71.42(17) . . . . ?
K2 C33 C34 C35 -106.82(16) . . . . ?
K2 C38 C39 C40 -130.55(14) . . . . ?
K2 C38 C39 C41 104.38(17) . . . . ?
K2 C38 C37 C36 64.8(2) . . . . ?
K2 C34 C42 C44 174.06(14) . . . . ?
K2 C34 C42 C43 -63.06(15) . . . . ?
K2 C34 C35 C36 -67.7(2) . . . . ?
K2 C49 C50 C45 72.3(3) . . . . ?
K2 C49 C48 C47 -74.1(3) . . . . ?
K2 C50 C45 C46 67.8(3) . . . . ?
K2 C48 C47 C46 -69.6(3) . . . . ?
O1 C1 C6 K2 118.65(15) . . . . ?
O1 C1 C6 C5 -173.91(16) . . . . ?
O1 C1 C2 K2 -112.82(13) . . . . ?
O1 C1 C2 N1 -9.0(2) . . . . ?
O1 C1 C2 C3 174.33(14) . . . . ?
O1 C11 C12 K1 -48.39(13) . . . . ?
O1 C11 C12 N2 5.9(2) . . . . ?
O1 C11 C12 C13 -169.71(15) . . . . ?
N2 C33 C38 K2 70.27(13) . . . . ?
N2 C33 C38 C39 -8.3(2) . . . . ?
N2 C33 C38 C37 174.58(16) . . . . ?
N2 C33 C34 K2 -67.75(14) . . . . ?
N2 C33 C34 C42 3.7(3) . . . . ?
N2 C33 C34 C35 -174.57(16) . . . . ?
N2 C12 C13 C14 -175.18(17) . . . . ?
N1 C21 C22 K1 107.45(14) . . . 3_666 ?
N1 C21 C22 C23 171.08(16) . . . . ?
N1 C21 C22 C30 -9.8(2) . . . . ?
N1 C2 C3 K2 -102.80(17) . . . . ?
N1 C2 C3 C4 -177.25(18) . . . . ?
C1 O1 C11 K1 -126.72(14) . . . . ?
C1 O1 C11 C16 122.25(17) . . . . ?
C1 O1 C11 C12 -66.3(2) . . . . ?
C1 C6 C5 K2 -62.26(16) . . . . ?
C1 C6 C5 C4 0.6(3) . . . . ?
C1 C2 C3 K2 73.57(13) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C26 C21 C22 K1 -65.03(14) . . . 3_666 ?
C26 C21 C22 C23 -1.4(2) . . . . ?
C26 C21 C22 C30 177.74(15) . . . . ?
C26 C25 C24 K1 68.89(17) . . . 3_666 ?
C26 C25 C24 C23 -1.6(3) . . . . ?
C26 C27 C28 K1 -17.15(16) . . . 3_666 ?
C15 C16 C11 K1 102.28(18) . . . . ?
C15 C16 C11 O1 170.20(16) . . . . ?
C15 C16 C11 C12 -1.0(3) . . . . ?
C15 C14 C13 C12 -1.7(3) . . . . ?
C15 C14 C17 C20 -178.2(2) . . . . ?
C15 C14 C17 C19 -58.4(2) . . . . ?
C15 C14 C17 C18 61.2(3) . . . . ?
C16 C15 C14 C13 1.9(3) . . . . ?
C16 C15 C14 C17 -176.82(17) . . . . ?
C16 C11 C12 K1 122.62(17) . . . . ?
C16 C11 C12 N2 176.87(16) . . . . ?
C16 C11 C12 C13 1.3(3) . . . . ?
C21 N1 C2 K2 -115.62(15) . . . . ?
C21 N1 C2 C1 156.48(16) . . . . ?
C21 N1 C2 C3 -27.3(3) . . . . ?
C21 C26 C25 K1 70.67(15) . . . 3_666 ?
C21 C26 C25 C24 1.4(3) . . . . ?
C21 C26 C27 C28 -69.9(2) . . . . ?
C21 C26 C27 C29 164.02(17) . . . . ?
C21 C22 C23 K1 -63.55(15) . . . 3_666 ?
C21 C22 C23 C24 1.2(3) . . . . ?
C21 C22 C30 C31 -72.5(2) . . . . ?
C21 C22 C30 C32 163.01(17) . . . . ?
C6 C1 C2 K2 70.79(16) . . . . ?
C6 C1 C2 N1 174.58(16) . . . . ?
C6 C1 C2 C3 -2.1(2) . . . . ?
C2 N1 C21 K1 -136.43(14) . . . 3_666 ?
C2 N1 C21 C26 -53.1(2) . . . . ?
C2 N1 C21 C22 134.89(17) . . . . ?
C2 C1 C6 K2 -65.20(15) . . . . ?
C2 C1 C6 C5 2.2(3) . . . . ?
C11 O1 C1 K1 113.22(16) . . . . ?
C11 O1 C1 K2 69.50(17) . . . . ?
C11 O1 C1 C6 -31.0(2) . . . . ?
C11 O1 C1 C2 152.58(15) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C22 C23 C24 K1 -67.46(17) . . . 3_666 ?
C22 C23 C24 C25 0.3(3) . . . . ?
C33 N2 C12 K1 -142.97(16) . . . . ?
C33 N2 C12 C11 163.93(16) . . . . ?
C33 N2 C12 C13 -21.0(3) . . . . ?
C33 C38 C39 C40 -74.9(2) . . . . ?
C33 C38 C39 C41 160.02(18) . . . . ?
C33 C38 C37 C36 -0.5(3) . . . . ?
C33 C34 C42 C44 119.09(19) . . . . ?
C33 C34 C42 C43 -118.03(19) . . . . ?
C33 C34 C35 C36 1.3(3) . . . . ?
C5 C4 C3 K2 -64.52(18) . . . . ?
C5 C4 C3 C2 3.6(3) . . . . ?
C5 C4 C7 C10 -8.2(3) . . . . ?
C5 C4 C7 C8 119.7(3) . . . . ?
C5 C4 C7 C9 -124.2(3) . . . . ?
C12 N2 C33 K2 -144.93(16) . . . . ?
C12 N2 C33 C38 126.30(18) . . . . ?
C12 N2 C33 C34 -62.5(2) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C25 C26 C21 K1 -68.08(15) . . . 3_666 ?
C25 C26 C21 N1 -171.95(16) . . . . ?
C25 C26 C21 C22 0.1(2) . . . . ?
C25 C26 C27 C28 104.2(2) . . . . ?
C25 C26 C27 C29 -21.9(3) . . . . ?
C23 C22 C30 C31 106.6(2) . . . . ?
C23 C22 C30 C32 -17.9(3) . . . . ?
C3 C4 C5 K2 58.52(16) . . . . ?
C3 C4 C5 C6 -3.4(3) . . . . ?
C3 C4 C7 C10 168.5(2) . . . . ?
C3 C4 C7 C8 -63.7(4) . . . . ?
C3 C4 C7 C9 52.5(3) . . . . ?
C13 C14 C17 C20 3.1(3) . . . . ?
C13 C14 C17 C19 122.9(2) . . . . ?
C13 C14 C17 C18 -117.5(2) . . . . ?
C38 C33 C34 K2 103.43(16) . . . . ?
C38 C33 C34 C42 174.85(16) . . . . ?
C38 C33 C34 C35 -3.4(3) . . . . ?
C38 C39 C40 K1 109.72(14) . . . . ?
C34 C33 C38 K2 -101.28(16) . . . . ?
C34 C33 C38 C39 -179.83(16) . . . . ?
C34 C33 C38 C37 3.0(3) . . . . ?
C34 C35 C36 C37 1.3(3) . . . . ?
C30 C22 C23 K1 117.33(15) . . . 3_666 ?
C30 C22 C23 C24 -177.90(17) . . . . ?
C27 C26 C21 K1 106.09(16) . . . 3_666 ?
C27 C26 C21 N1 2.2(3) . . . . ?
C27 C26 C21 C22 174.30(16) . . . . ?
C27 C26 C25 K1 -103.52(16) . . . 3_666 ?
C27 C26 C25 C24 -172.81(18) . . . . ?
C42 C34 C35 C36 -177.04(18) . . . . ?
C35 C34 C42 C44 -62.7(2) . . . . ?
C35 C34 C42 C43 60.2(2) . . . . ?
C35 C36 C37 C38 -1.7(3) . . . . ?
C39 C38 C37 C36 -177.55(18) . . . . ?
C17 C14 C13 C12 177.03(17) . . . . ?
C37 C38 C39 C40 102.2(2) . . . . ?
C37 C38 C39 C41 -22.9(3) . . . . ?
C7 C4 C5 K2 -124.8(2) . . . . ?
C7 C4 C5 C6 173.31(19) . . . . ?
C7 C4 C3 K2 118.69(18) . . . . ?
C7 C4 C3 C2 -173.19(19) . . . . ?
C41 C39 C40 K1 -122.74(16) . . . . ?
C29 C27 C28 K1 110.63(16) . . . 3_666 ?
C49 C50 C45 K2 -67.8(3) . . . . ?
C49 C50 C45 C46 0.0(5) . . . . ?
C49 C48 C47 K2 70.5(3) . . . . ?
C49 C48 C47 C46 0.9(5) . . . . ?
C50 C49 C48 K2 74.8(3) . . . . ?
C50 C49 C48 C47 0.7(5) . . . . ?
C45 C46 C47 K2 -67.6(3) . . . . ?
C45 C46 C47 C48 -2.0(5) . . . . ?
C48 C49 C50 K2 -73.5(3) . . . . ?
C48 C49 C50 C45 -1.1(5) . . . . ?
C47 C46 C45 K2 66.7(3) . . . . ?
C47 C46 C45 C50 1.5(5) . . . . ?
C55 C54 C53 C52 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C54 C53 C52 C51 0.0 . . . . ?
C53 C52 C51 C56 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
C56 C55 C54 C53 0.0 . . . . ?
