#------------------------------------------------------------------------------
#$Date: 2022-09-24 01:56:49 +0300 (Sat, 24 Sep 2022) $
#$Revision: 278139 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/13/7711330.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_7711330
loop_
_publ_author_name
'Li, Hai-Jun'
'Feng, Rui'
'Shi, Xianghui'
'Wei, Junnian'
'Xi, Zhenfeng'
_publ_section_title
;
 Synthesis and Isolation of Dinuclear N,C-Chelate Organoboron Compounds
 Bridged by Neutral, Anionic, and Dianionic 4,4’-Bipyridine via
 Reductive Coupling of Pyridines
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02650C
_journal_year                    2022
_chemical_formula_moiety
'C18 H36 K N2 O6, C58 H58 B2 N2, 2(C4 H8 O), [+ solvents]'
_chemical_formula_sum            'C80 H102 B2 K N4 O7'
_chemical_formula_weight         1292.37
_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             2022-02-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-06-22 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.383(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8912(4)
_cell_length_b                   26.8301(7)
_cell_length_c                   22.9414(6)
_cell_measurement_reflns_used    29346
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      28.2630
_cell_measurement_theta_min      2.1650
_cell_volume                     8159.8(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00 -22.00   0.50    6.00    --  -16.00 -77.00  60.00   68
  2  ω   -104.00 -71.00   0.50    6.00    --  -16.00 -77.00  60.00   66
  3  ω    -77.00  36.00   0.50    6.00    --  -16.00  37.00 -60.00  226
  4  ω    -70.00  24.00   0.50    6.00    --  -16.00 -77.00  90.00  188
  5  ω   -105.00 -20.00   0.50    6.00    --  -16.00 -57.00   0.00  170
  6  ω      3.00  47.00   0.50    6.00    --   16.20  77.00 -60.00   88
  7  ω     80.00 105.00   0.50    6.00    --   16.20  77.00-120.00   50
  8  ω     16.00  51.00   0.50    6.00    --   16.20  77.00-120.00   70
  9  ω    -31.00  60.00   0.50    6.00    --   16.20 -82.00   0.00  182
 10  ω    -49.00  46.00   0.50    6.00    --   16.20 -57.00 120.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0356423000
_diffrn_orient_matrix_UB_12      -0.0186248000
_diffrn_orient_matrix_UB_13      -0.0009915000
_diffrn_orient_matrix_UB_21      0.0262856000
_diffrn_orient_matrix_UB_22      0.0174314000
_diffrn_orient_matrix_UB_23      -0.0128442000
_diffrn_orient_matrix_UB_31      0.0300008000
_diffrn_orient_matrix_UB_32      0.0069062000
_diffrn_orient_matrix_UB_33      0.0297572000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            100990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.009
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_description       block
_exptl_crystal_F_000             2780
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         16076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0780P)²+2.7335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1483
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12900
_reflns_number_total             16076
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02650c2.cif
_cod_data_source_block           exp_6238
_cod_database_code               7711330
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N B K'
_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   0.983
_shelx_estimated_absorpt_t_min   0.970
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C69(H6,H7), C70(H8,H9), C68(H17,H18), C67(H19,H20), C64(H34,H35), C74(H36,
 H37), C61(H38,H39), C75(H40,H41), C62(H42,H43), C76(H44,H45), C73(H46,H47),
 C63(H48,H49), C66(H53,H54), C72(H55,H56), C71(H57,H58), C59(H59,H60), C60(H61,
 H62), C65(H63,H64), C92(H92A,H92B), C91(H91A,H91B), C94(H94A,H94B), C93(H93A,
 H93B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H), C1(HA), C34(HB), C32(HC), C4(HD), C31(HE), C7(HF), C14(HG), C16(HH),
 C10(HI), C9(HJ), C8(HK), C23(HL), C25(HM), C37(HN), C40(HU), C39(H2), C55(H3),
 C53(H4), C38(H5), C44(H10), C46(H30)
2.c Idealised Me refined as rotating group:
 C30(HO,HP,HQ), C18(HR,HS,HT), C20(HV,HW,HX), C27(HY,HZ,H1), C29(H11,H12,H13),
 C50(H14,H15,H16), C28(H21,H22,H23), C57(H24,H25,H26), C48(H27,H28,H29),
 C19(H31,H32,H33), C58(H50,H51,H52), C49(H65,H66,H67)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.337
_oxdiff_exptl_absorpt_empirical_full_min 0.807
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 0.66466(3) 0.13510(2) 0.66849(2) 0.04394(11) Uani 1 1 d . . . . .
O5 O 0.77602(10) 0.14092(5) 0.79395(6) 0.0487(3) Uani 1 1 d . . . . .
N1 N 0.20218(9) 0.52626(5) 0.49481(5) 0.0272(3) Uani 1 1 d . . . . .
N2 N 0.32288(9) 0.35339(5) 0.74148(6) 0.0318(3) Uani 1 1 d . . . . .
O6 O 0.46475(11) 0.14631(5) 0.67375(7) 0.0570(4) Uani 1 1 d . . . . .
O8 O 0.66439(11) 0.03043(5) 0.65961(6) 0.0560(4) Uani 1 1 d . . . . .
O2 O 0.86123(12) 0.18133(5) 0.70653(7) 0.0604(4) Uani 1 1 d . . . . .
O3 O 0.69369(12) 0.08784(6) 0.56324(6) 0.0602(4) Uani 1 1 d . . . . .
O4 O 0.54421(14) 0.21180(5) 0.60535(6) 0.0656(4) Uani 1 1 d . . . . .
C3 C 0.24971(11) 0.45652(6) 0.59252(7) 0.0284(3) Uani 1 1 d . . . . .
C33 C 0.27485(11) 0.42241(6) 0.64269(7) 0.0290(3) Uani 1 1 d . . . . .
C6 C 0.33371(11) 0.50430(6) 0.45778(7) 0.0306(3) Uani 1 1 d . . . . .
C2 C 0.16644(11) 0.49041(6) 0.58142(7) 0.0289(3) Uani 1 1 d . . . . .
H H 0.125214 0.489679 0.606746 0.035 Uiso 1 1 calc R U . . .
C5 C 0.28212(11) 0.49422(6) 0.50362(7) 0.0281(3) Uani 1 1 d . . . . .
C1 C 0.14658(11) 0.52361(6) 0.53456(7) 0.0287(3) Uani 1 1 d . . . . .
HA H 0.092702 0.545456 0.529426 0.034 Uiso 1 1 calc R U . . .
C34 C 0.36185(11) 0.39165(6) 0.65660(7) 0.0311(3) Uani 1 1 d . . . . .
HB H 0.404983 0.393742 0.632519 0.037 Uiso 1 1 calc R U . . .
C35 C 0.38385(11) 0.35893(6) 0.70464(7) 0.0302(3) Uani 1 1 d . . . . .
C12 C 0.10896(11) 0.55720(6) 0.37534(7) 0.0280(3) Uani 1 1 d . . . . .
C11 C 0.29631(11) 0.54801(6) 0.42527(7) 0.0311(3) Uani 1 1 d . . . . .
C32 C 0.21645(11) 0.41762(6) 0.68434(7) 0.0322(3) Uani 1 1 d . . . . .
HC H 0.159784 0.437572 0.679211 0.039 Uiso 1 1 calc R U . . .
C13 C 0.06070(11) 0.51106(6) 0.35559(7) 0.0312(3) Uani 1 1 d . . . . .
C4 C 0.30649(11) 0.46043(6) 0.55048(7) 0.0306(3) Uani 1 1 d . . . . .
HD H 0.361594 0.439508 0.554893 0.037 Uiso 1 1 calc R U . . .
C21 C 0.18822(12) 0.61977(6) 0.47711(7) 0.0303(3) Uani 1 1 d . . . . .
N4 N 0.59836(14) 0.07412(6) 0.75788(8) 0.0528(4) Uani 1 1 d . . . . .
C17 C 0.09190(12) 0.59533(6) 0.33048(7) 0.0341(3) Uani 1 1 d . . . . .
C31 C 0.24227(12) 0.38449(6) 0.73116(7) 0.0342(4) Uani 1 1 d . . . . .
HE H 0.202838 0.383002 0.757505 0.041 Uiso 1 1 calc R U . . .
C26 C 0.27466(12) 0.64377(6) 0.51578(7) 0.0344(4) Uani 1 1 d . . . . .
C36 C 0.47043(11) 0.32566(6) 0.72561(7) 0.0331(3) Uani 1 1 d . . . . .
C7 C 0.40873(12) 0.47519(7) 0.44579(7) 0.0380(4) Uani 1 1 d . . . . .
HF H 0.431030 0.446164 0.467856 0.046 Uiso 1 1 calc R U . . .
C14 C -0.00151(12) 0.50504(7) 0.29591(8) 0.0387(4) Uani 1 1 d . . . . .
HG H -0.032718 0.474393 0.284514 0.046 Uiso 1 1 calc R U . . .
C22 C 0.09414(12) 0.64083(6) 0.47613(7) 0.0344(4) Uani 1 1 d . . . . .
C41 C 0.46740(12) 0.29941(6) 0.77801(7) 0.0348(4) Uani 1 1 d . . . . .
C16 C 0.02891(13) 0.58759(7) 0.27149(8) 0.0404(4) Uani 1 1 d . . . . .
HH H 0.018596 0.613632 0.243546 0.048 Uiso 1 1 calc R U . . .
C10 C 0.33956(12) 0.56186(7) 0.37989(8) 0.0386(4) Uani 1 1 d . . . . .
HI H 0.317242 0.590603 0.357218 0.046 Uiso 1 1 calc R U . . .
C51 C 0.36629(13) 0.34286(6) 0.85848(7) 0.0380(4) Uani 1 1 d . . . . .
C9 C 0.41485(13) 0.53360(8) 0.36814(8) 0.0444(4) Uani 1 1 d . . . . .
HJ H 0.442875 0.543819 0.338024 0.053 Uiso 1 1 calc R U . . .
C15 C -0.01883(13) 0.54277(7) 0.25286(8) 0.0442(4) Uani 1 1 d . . . . .
C8 C 0.44929(13) 0.49018(8) 0.40062(8) 0.0437(4) Uani 1 1 d . . . . .
HK H 0.499480 0.471302 0.391951 0.052 Uiso 1 1 calc R U . . .
C23 C 0.08907(14) 0.68400(7) 0.50928(8) 0.0406(4) Uani 1 1 d . . . . .
HL H 0.026110 0.697434 0.506431 0.049 Uiso 1 1 calc R U . . .
C25 C 0.26633(14) 0.68622(6) 0.54898(7) 0.0408(4) Uani 1 1 d . . . . .
HM H 0.324866 0.700831 0.573968 0.049 Uiso 1 1 calc R U . . .
C37 C 0.54834(12) 0.32002(7) 0.69925(8) 0.0404(4) Uani 1 1 d . . . . .
HN H 0.548656 0.338484 0.665004 0.049 Uiso 1 1 calc R U . . .
C42 C 0.30364(13) 0.25846(7) 0.78644(8) 0.0386(4) Uani 1 1 d . . . . .
C30 C 0.37989(13) 0.62438(7) 0.52375(9) 0.0470(4) Uani 1 1 d . . . . .
HO H 0.382894 0.589636 0.534150 0.070 Uiso 1 1 calc R U . . .
HP H 0.427145 0.642543 0.555836 0.070 Uiso 1 1 calc R U . . .
HQ H 0.396502 0.628628 0.486331 0.070 Uiso 1 1 calc R U . . .
C18 C 0.07497(13) 0.46554(6) 0.39621(8) 0.0387(4) Uani 1 1 d . . . . .
HR H 0.144164 0.455084 0.407118 0.058 Uiso 1 1 calc R U . . .
HS H 0.032381 0.439103 0.374740 0.058 Uiso 1 1 calc R U . . .
HT H 0.057410 0.473555 0.432531 0.058 Uiso 1 1 calc R U . . .
C40 C 0.54442(13) 0.26456(7) 0.80095(8) 0.0430(4) Uani 1 1 d . . . . .
HU H 0.543590 0.245071 0.834322 0.052 Uiso 1 1 calc R U . . .
C24 C 0.17424(15) 0.70745(6) 0.54615(8) 0.0421(4) Uani 1 1 d . . . . .
C43 C 0.23080(14) 0.24120(7) 0.73323(9) 0.0469(4) Uani 1 1 d . . . . .
C52 C 0.45055(15) 0.37109(7) 0.89205(9) 0.0462(4) Uani 1 1 d . . . . .
C56 C 0.28253(15) 0.34321(7) 0.88142(8) 0.0434(4) Uani 1 1 d . . . . .
C20 C 0.13990(15) 0.64648(7) 0.34324(8) 0.0448(4) Uani 1 1 d . . . . .
HV H 0.097074 0.668164 0.357757 0.067 Uiso 1 1 calc R U . . .
HW H 0.148650 0.659892 0.306361 0.067 Uiso 1 1 calc R U . . .
HX H 0.204375 0.643785 0.373693 0.067 Uiso 1 1 calc R U . . .
C27 C -0.00674(13) 0.61884(7) 0.44068(9) 0.0448(4) Uani 1 1 d . . . . .
HY H -0.024349 0.629939 0.399037 0.067 Uiso 1 1 calc R U . . .
HZ H -0.057455 0.629513 0.458648 0.067 Uiso 1 1 calc R U . . .
H1 H -0.002395 0.583126 0.441884 0.067 Uiso 1 1 calc R U . . .
C39 C 0.62175(14) 0.25848(8) 0.77506(9) 0.0493(5) Uani 1 1 d . . . . .
H2 H 0.672305 0.235272 0.791493 0.059 Uiso 1 1 calc R U . . .
C55 C 0.28773(18) 0.36806(7) 0.93623(9) 0.0533(5) Uani 1 1 d . . . . .
H3 H 0.231332 0.367617 0.950133 0.064 Uiso 1 1 calc R U . . .
C54 C 0.37255(19) 0.39301(8) 0.97027(9) 0.0578(6) Uani 1 1 d . . . . .
N3 N 0.7348(2) 0.19534(8) 0.57969(9) 0.0762(6) Uani 1 1 d . . . . .
C53 C 0.45287(18) 0.39438(8) 0.94681(9) 0.0562(5) Uani 1 1 d . . . . .
H4 H 0.510859 0.411485 0.968278 0.067 Uiso 1 1 calc R U . . .
C38 C 0.62478(13) 0.28663(7) 0.72483(9) 0.0476(4) Uani 1 1 d . . . . .
H5 H 0.678137 0.282982 0.708507 0.057 Uiso 1 1 calc R U . . .
C47 C 0.33513(15) 0.22379(7) 0.83523(9) 0.0475(4) Uani 1 1 d . . . . .
C69 C 0.76017(17) 0.10194(8) 0.83204(9) 0.0536(5) Uani 1 1 d . . . . .
H6 H 0.790119 0.110923 0.874583 0.064 Uiso 1 1 calc R U . . .
H7 H 0.792353 0.071658 0.824179 0.064 Uiso 1 1 calc R U . . .
C70 C 0.65045(18) 0.09322(8) 0.81980(9) 0.0589(5) Uani 1 1 d . . . . .
H8 H 0.640864 0.069590 0.849584 0.071 Uiso 1 1 calc R U . . .
H9 H 0.618904 0.124312 0.825655 0.071 Uiso 1 1 calc R U . . .
C44 C 0.19031(17) 0.19323(9) 0.73058(11) 0.0616(6) Uani 1 1 d . . . . .
H10 H 0.140182 0.183548 0.695514 0.074 Uiso 1 1 calc R U . . .
C29 C 0.18319(15) 0.31748(8) 0.85026(10) 0.0537(5) Uani 1 1 d . . . . .
H11 H 0.170728 0.318464 0.806796 0.081 Uiso 1 1 calc R U . . .
H12 H 0.129564 0.334268 0.860685 0.081 Uiso 1 1 calc R U . . .
H13 H 0.186443 0.283434 0.863571 0.081 Uiso 1 1 calc R U . . .
C50 C 0.40844(17) 0.23665(8) 0.89698(9) 0.0557(5) Uani 1 1 d . . . . .
H14 H 0.456519 0.260605 0.891740 0.083 Uiso 1 1 calc R U . . .
H15 H 0.443147 0.207036 0.915492 0.083 Uiso 1 1 calc R U . . .
H16 H 0.372063 0.250434 0.922789 0.083 Uiso 1 1 calc R U . . .
C68 C 0.88043(17) 0.15040(9) 0.80627(11) 0.0615(6) Uani 1 1 d . . . . .
H17 H 0.913521 0.121149 0.796391 0.074 Uiso 1 1 calc R U . . .
H18 H 0.910071 0.157557 0.849373 0.074 Uiso 1 1 calc R U . . .
C67 C 0.89601(18) 0.19343(8) 0.76945(11) 0.0628(6) Uani 1 1 d . . . . .
H19 H 0.859542 0.222177 0.777471 0.075 Uiso 1 1 calc R U . . .
H20 H 0.967137 0.201820 0.780824 0.075 Uiso 1 1 calc R U . . .
C28 C 0.16507(19) 0.75357(8) 0.58173(10) 0.0587(5) Uani 1 1 d . . . . .
H21 H 0.119500 0.776630 0.555313 0.088 Uiso 1 1 calc R U . . .
H22 H 0.230171 0.768841 0.597621 0.088 Uiso 1 1 calc R U . . .
H23 H 0.139707 0.744587 0.614905 0.088 Uiso 1 1 calc R U . . .
B1 B 0.19545(13) 0.56686(6) 0.44193(8) 0.0282(4) Uani 1 1 d . . . . .
C45 C 0.2221(2) 0.15966(8) 0.77826(12) 0.0677(7) Uani 1 1 d . . . . .
C57 C 0.54197(16) 0.37903(9) 0.87050(12) 0.0648(6) Uani 1 1 d . . . . .
H24 H 0.580725 0.348839 0.875873 0.097 Uiso 1 1 calc R U . . .
H25 H 0.582651 0.405279 0.893870 0.097 Uiso 1 1 calc R U . . .
H26 H 0.520683 0.388031 0.828067 0.097 Uiso 1 1 calc R U . . .
C48 C 0.19042(17) 0.27278(9) 0.67638(9) 0.0619(6) Uani 1 1 d . . . . .
H27 H 0.152702 0.300253 0.685179 0.093 Uiso 1 1 calc R U . . .
H28 H 0.147296 0.252863 0.644350 0.093 Uiso 1 1 calc R U . . .
H29 H 0.245694 0.285247 0.663608 0.093 Uiso 1 1 calc R U . . .
C46 C 0.29522(19) 0.17570(8) 0.82940(11) 0.0612(6) Uani 1 1 d . . . . .
H30 H 0.319246 0.153529 0.861644 0.073 Uiso 1 1 calc R U . . .
B2 B 0.36351(14) 0.31275(7) 0.79499(8) 0.0341(4) Uani 1 1 d . . . . .
C19 C -0.08645(18) 0.53474(10) 0.18836(9) 0.0678(6) Uani 1 1 d . . . . .
H31 H -0.051699 0.514882 0.166214 0.102 Uiso 1 1 calc R U . . .
H32 H -0.103757 0.566389 0.168458 0.102 Uiso 1 1 calc R U . . .
H33 H -0.146811 0.517858 0.189465 0.102 Uiso 1 1 calc R U . . .
C64 C 0.48862(19) 0.07919(9) 0.74437(12) 0.0692(6) Uani 1 1 d . . . . .
H34 H 0.469632 0.067403 0.779369 0.083 Uiso 1 1 calc R U . . .
H35 H 0.456231 0.057663 0.710155 0.083 Uiso 1 1 calc R U . . .
C74 C 0.6581(2) 0.01028(8) 0.60103(11) 0.0677(7) Uani 1 1 d . . . . .
H36 H 0.589220 0.012534 0.574596 0.081 Uiso 1 1 calc R U . . .
H37 H 0.677251 -0.024618 0.605146 0.081 Uiso 1 1 calc R U . . .
C61 C 0.4383(2) 0.20894(9) 0.59724(12) 0.0784(8) Uani 1 1 d . . . . .
H38 H 0.407724 0.184916 0.565518 0.094 Uiso 1 1 calc R U . . .
H39 H 0.407471 0.241159 0.584554 0.094 Uiso 1 1 calc R U . . .
C75 C 0.6047(2) 0.00321(8) 0.68885(11) 0.0661(6) Uani 1 1 d . . . . .
H40 H 0.620571 -0.032001 0.688988 0.079 Uiso 1 1 calc R U . . .
H41 H 0.533779 0.007535 0.666813 0.079 Uiso 1 1 calc R U . . .
C62 C 0.42040(18) 0.19379(9) 0.65500(12) 0.0689(7) Uani 1 1 d . . . . .
H42 H 0.449385 0.218315 0.686406 0.083 Uiso 1 1 calc R U . . .
H43 H 0.348430 0.192189 0.649367 0.083 Uiso 1 1 calc R U . . .
C76 C 0.6252(2) 0.02150(8) 0.75329(11) 0.0655(6) Uani 1 1 d . . . . .
H44 H 0.587607 0.001105 0.773809 0.079 Uiso 1 1 calc R U . . .
H45 H 0.696379 0.017141 0.774580 0.079 Uiso 1 1 calc R U . . .
C73 C 0.7259(2) 0.03801(9) 0.57348(11) 0.0696(7) Uani 1 1 d . . . . .
H46 H 0.794395 0.036933 0.600655 0.084 Uiso 1 1 calc R U . . .
H47 H 0.725178 0.022582 0.535117 0.084 Uiso 1 1 calc R U . . .
C63 C 0.44864(19) 0.13093(10) 0.72949(11) 0.0690(6) Uani 1 1 d . . . . .
H48 H 0.377121 0.131644 0.725454 0.083 Uiso 1 1 calc R U . . .
H49 H 0.482908 0.153494 0.762133 0.083 Uiso 1 1 calc R U . . .
O1 O -0.1231(2) 0.72624(12) 0.54752(18) 0.1460(12) Uani 1 1 d . . . . .
C58 C 0.3761(3) 0.41952(10) 1.02932(11) 0.0824(8) Uani 1 1 d . . . . .
H50 H 0.313634 0.414274 1.038334 0.124 Uiso 1 1 calc R U . . .
H51 H 0.385986 0.454572 1.024956 0.124 Uiso 1 1 calc R U . . .
H52 H 0.430755 0.406490 1.062006 0.124 Uiso 1 1 calc R U . . .
C66 C 0.8748(2) 0.22220(9) 0.67050(12) 0.0773(7) Uani 1 1 d . . . . .
H53 H 0.945232 0.232038 0.682806 0.093 Uiso 1 1 calc R U . . .
H54 H 0.835118 0.250381 0.676540 0.093 Uiso 1 1 calc R U . . .
C72 C 0.7518(3) 0.11430(11) 0.53194(12) 0.0869(9) Uani 1 1 d . . . . .
H55 H 0.745168 0.098632 0.492833 0.104 Uiso 1 1 calc R U . . .
H56 H 0.822400 0.113762 0.555726 0.104 Uiso 1 1 calc R U . . .
C71 C 0.7150(3) 0.16695(11) 0.52240(12) 0.0934(10) Uani 1 1 d . . . . .
H57 H 0.747539 0.183622 0.495825 0.112 Uiso 1 1 calc R U . . .
H58 H 0.642963 0.166797 0.501944 0.112 Uiso 1 1 calc R U . . .
C59 C 0.6748(3) 0.24153(10) 0.56838(14) 0.1011(11) Uani 1 1 d . . . . .
H59 H 0.687479 0.258983 0.534371 0.121 Uiso 1 1 calc R U . . .
H60 H 0.697876 0.262772 0.604066 0.121 Uiso 1 1 calc R U . . .
C60 C 0.5652(3) 0.23405(11) 0.55473(12) 0.0971(11) Uani 1 1 d . . . . .
H61 H 0.530755 0.265862 0.545731 0.117 Uiso 1 1 calc R U . . .
H62 H 0.540801 0.212786 0.519159 0.117 Uiso 1 1 calc R U . . .
C65 C 0.8423(3) 0.20734(11) 0.60430(13) 0.0940(10) Uani 1 1 d . . . . .
H63 H 0.857883 0.234343 0.580497 0.113 Uiso 1 1 calc R U . . .
H64 H 0.881290 0.178527 0.599327 0.113 Uiso 1 1 calc R U . . .
C92 C -0.2107(3) 0.65147(12) 0.53086(14) 0.0932(9) Uani 1 1 d . . . . .
H92A H -0.183571 0.622064 0.516830 0.112 Uiso 1 1 calc R U . . .
H92B H -0.260471 0.641113 0.550416 0.112 Uiso 1 1 calc R U . . .
C91 C -0.1322(2) 0.67951(19) 0.57212(13) 0.1129(14) Uani 1 1 d . . . . .
H91A H -0.147127 0.683635 0.610541 0.135 Uiso 1 1 calc R U . . .
H91B H -0.068940 0.661602 0.580172 0.135 Uiso 1 1 calc R U . . .
C49 C 0.1785(3) 0.10709(11) 0.77340(17) 0.1107(12) Uani 1 1 d . . . . .
H65 H 0.112917 0.108225 0.779206 0.166 Uiso 1 1 calc R U . . .
H66 H 0.222168 0.086313 0.804198 0.166 Uiso 1 1 calc R U . . .
H67 H 0.173031 0.093667 0.733751 0.166 Uiso 1 1 calc R U . . .
C94 C -0.2044(3) 0.73153(15) 0.4949(2) 0.1356(17) Uani 1 1 d . . . . .
H94A H -0.180812 0.742109 0.461083 0.163 Uiso 1 1 calc R U . . .
H94B H -0.250718 0.756516 0.501243 0.163 Uiso 1 1 calc R U . . .
C93 C -0.2545(3) 0.68418(13) 0.48133(18) 0.1259(15) Uani 1 1 d . . . . .
H93A H -0.326027 0.688078 0.476074 0.151 Uiso 1 1 calc R U . . .
H93B H -0.246374 0.670725 0.443843 0.151 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
O5 K1 O2 59.31(4) . . ?
O5 K1 O3 135.19(4) . . ?
O5 K1 N4 61.20(4) . . ?
O5 K1 N3 118.23(6) . . ?
O6 K1 O5 101.27(4) . . ?
O6 K1 O2 142.44(4) . . ?
O6 K1 O3 118.06(5) . . ?
O6 K1 N4 61.30(5) . . ?
O6 K1 N3 119.75(6) . . ?
O8 K1 O5 96.71(4) . . ?
O8 K1 O6 97.41(4) . . ?
O8 K1 O2 115.54(4) . . ?
O8 K1 O3 59.62(4) . . ?
O8 K1 N4 60.50(5) . . ?
O8 K1 N3 118.99(5) . . ?
O2 K1 N4 119.17(5) . . ?
O2 K1 N3 60.08(6) . . ?
O3 K1 O2 94.96(5) . . ?
O3 K1 N4 119.25(5) . . ?
O3 K1 N3 60.43(5) . . ?
O4 K1 O5 123.41(4) . . ?
O4 K1 O6 59.79(5) . . ?
O4 K1 O8 135.65(5) . . ?
O4 K1 O2 102.00(5) . . ?
O4 K1 O3 95.93(4) . . ?
O4 K1 N4 120.36(5) . . ?
O4 K1 N3 60.67(6) . . ?
N4 K1 N3 178.96(6) . . ?
C69 O5 K1 116.48(11) . . ?
C68 O5 K1 115.36(12) . . ?
C68 O5 C69 110.31(15) . . ?
C5 N1 B1 113.40(12) . . ?
C1 N1 C5 117.72(13) . . ?
C1 N1 B1 128.47(12) . . ?
C35 N2 B2 113.72(12) . . ?
C31 N2 C35 117.02(13) . . ?
C31 N2 B2 129.08(13) . . ?
C62 O6 K1 115.04(14) . . ?
C63 O6 K1 115.27(12) . . ?
C63 O6 C62 111.15(18) . . ?
C74 O8 K1 116.39(12) . . ?
C75 O8 K1 117.94(12) . . ?
C75 O8 C74 111.79(17) . . ?
C67 O2 K1 114.24(12) . . ?
C67 O2 C66 110.61(17) . . ?
C66 O2 K1 115.74(15) . . ?
C73 O3 K1 113.46(12) . . ?
C73 O3 C72 111.1(2) . . ?
C72 O3 K1 116.74(13) . . ?
C61 O4 K1 117.75(13) . . ?
C60 O4 K1 120.22(17) . . ?
C60 O4 C61 111.9(2) . . ?
C33 C3 C2 122.64(13) . . ?
C4 C3 C33 122.83(14) . . ?
C4 C3 C2 114.52(13) . . ?
C3 C33 C32 122.94(14) . . ?
C34 C33 C3 122.69(14) . . ?
C34 C33 C32 114.34(13) . . ?
C11 C6 C5 110.68(13) . . ?
C7 C6 C5 126.41(15) . . ?
C7 C6 C11 122.91(15) . . ?
C3 C2 H 119.4 . . ?
C1 C2 C3 121.24(14) . . ?
C1 C2 H 119.4 . . ?
N1 C5 C6 109.09(13) . . ?
C4 C5 N1 122.03(13) . . ?
C4 C5 C6 128.84(14) . . ?
N1 C1 HA 118.6 . . ?
C2 C1 N1 122.83(14) . . ?
C2 C1 HA 118.6 . . ?
C33 C34 HB 119.2 . . ?
C35 C34 C33 121.58(14) . . ?
C35 C34 HB 119.2 . . ?
N2 C35 C36 109.28(13) . . ?
C34 C35 N2 122.32(14) . . ?
C34 C35 C36 128.39(14) . . ?
C13 C12 C17 115.94(14) . . ?
C13 C12 B1 125.10(13) . . ?
C17 C12 B1 118.25(13) . . ?
C6 C11 B1 109.91(13) . . ?
C10 C11 C6 116.38(15) . . ?
C10 C11 B1 132.76(15) . . ?
C33 C32 HC 119.4 . . ?
C31 C32 C33 121.23(14) . . ?
C31 C32 HC 119.4 . . ?
C12 C13 C18 123.11(14) . . ?
C14 C13 C12 120.73(15) . . ?
C14 C13 C18 116.13(14) . . ?
C3 C4 HD 119.2 . . ?
C5 C4 C3 121.65(14) . . ?
C5 C4 HD 119.2 . . ?
C26 C21 C22 115.69(15) . . ?
C26 C21 B1 122.22(14) . . ?
C22 C21 B1 121.69(13) . . ?
C70 N4 K1 107.93(11) . . ?
C64 N4 K1 108.61(12) . . ?
C64 N4 C70 110.46(18) . . ?
C64 N4 C76 110.06(18) . . ?
C76 N4 K1 109.92(13) . . ?
C76 N4 C70 109.82(17) . . ?
C12 C17 C20 122.95(14) . . ?
C16 C17 C12 121.20(15) . . ?
C16 C17 C20 115.85(15) . . ?
N2 C31 HE 118.4 . . ?
C32 C31 N2 123.30(14) . . ?
C32 C31 HE 118.4 . . ?
C21 C26 C30 121.85(15) . . ?
C25 C26 C21 121.36(16) . . ?
C25 C26 C30 116.78(15) . . ?
C41 C36 C35 110.89(14) . . ?
C37 C36 C35 126.32(15) . . ?
C37 C36 C41 122.77(15) . . ?
C6 C7 HF 120.6 . . ?
C8 C7 C6 118.83(17) . . ?
C8 C7 HF 120.6 . . ?
C13 C14 HG 118.6 . . ?
C15 C14 C13 122.76(16) . . ?
C15 C14 HG 118.6 . . ?
C21 C22 C27 123.65(15) . . ?
C23 C22 C21 121.14(15) . . ?
C23 C22 C27 115.21(15) . . ?
C36 C41 B2 110.29(13) . . ?
C40 C41 C36 116.23(15) . . ?
C40 C41 B2 133.10(16) . . ?
C17 C16 HH 118.8 . . ?
C15 C16 C17 122.47(16) . . ?
C15 C16 HH 118.8 . . ?
C11 C10 HI 119.4 . . ?
C9 C10 C11 121.18(17) . . ?
C9 C10 HI 119.4 . . ?
C52 C51 B2 122.59(16) . . ?
C56 C51 C52 115.68(17) . . ?
C56 C51 B2 121.70(16) . . ?
C10 C9 HJ 119.5 . . ?
C10 C9 C8 121.01(16) . . ?
C8 C9 HJ 119.5 . . ?
C14 C15 C19 121.24(18) . . ?
C16 C15 C14 116.87(15) . . ?
C16 C15 C19 121.89(19) . . ?
C7 C8 C9 119.68(16) . . ?
C7 C8 HK 120.2 . . ?
C9 C8 HK 120.2 . . ?
C22 C23 HL 118.8 . . ?
C24 C23 C22 122.43(17) . . ?
C24 C23 HL 118.8 . . ?
C26 C25 HM 118.8 . . ?
C24 C25 C26 122.48(16) . . ?
C24 C25 HM 118.8 . . ?
C36 C37 HN 120.5 . . ?
C38 C37 C36 118.94(17) . . ?
C38 C37 HN 120.5 . . ?
C43 C42 C47 116.08(17) . . ?
C43 C42 B2 126.49(15) . . ?
C47 C42 B2 117.14(15) . . ?
C26 C30 HO 109.5 . . ?
C26 C30 HP 109.5 . . ?
C26 C30 HQ 109.5 . . ?
HO C30 HP 109.5 . . ?
HO C30 HQ 109.5 . . ?
HP C30 HQ 109.5 . . ?
C13 C18 HR 109.5 . . ?
C13 C18 HS 109.5 . . ?
C13 C18 HT 109.5 . . ?
HR C18 HS 109.5 . . ?
HR C18 HT 109.5 . . ?
HS C18 HT 109.5 . . ?
C41 C40 HU 119.3 . . ?
C39 C40 C41 121.43(17) . . ?
C39 C40 HU 119.3 . . ?
C23 C24 C25 116.83(16) . . ?
C23 C24 C28 120.59(18) . . ?
C25 C24 C28 122.57(17) . . ?
C42 C43 C48 123.14(17) . . ?
C44 C43 C42 120.97(19) . . ?
C44 C43 C48 115.89(19) . . ?
C51 C52 C57 122.55(17) . . ?
C53 C52 C51 121.56(19) . . ?
C53 C52 C57 115.87(19) . . ?
C51 C56 C29 123.75(17) . . ?
C55 C56 C51 120.55(19) . . ?
C55 C56 C29 115.70(18) . . ?
C17 C20 HV 109.5 . . ?
C17 C20 HW 109.5 . . ?
C17 C20 HX 109.5 . . ?
HV C20 HW 109.5 . . ?
HV C20 HX 109.5 . . ?
HW C20 HX 109.5 . . ?
C22 C27 HY 109.5 . . ?
C22 C27 HZ 109.5 . . ?
C22 C27 H1 109.5 . . ?
HY C27 HZ 109.5 . . ?
HY C27 H1 109.5 . . ?
HZ C27 H1 109.5 . . ?
C40 C39 H2 119.6 . . ?
C40 C39 C38 120.79(17) . . ?
C38 C39 H2 119.6 . . ?
C56 C55 H3 118.5 . . ?
C54 C55 C56 123.0(2) . . ?
C54 C55 H3 118.5 . . ?
C55 C54 C58 121.9(2) . . ?
C53 C54 C55 116.58(19) . . ?
C53 C54 C58 121.5(2) . . ?
C71 N3 K1 108.50(15) . . ?
C71 N3 C59 109.5(2) . . ?
C59 N3 K1 107.06(15) . . ?
C65 N3 K1 111.03(15) . . ?
C65 N3 C71 110.8(2) . . ?
C65 N3 C59 109.9(3) . . ?
C52 C53 H4 118.8 . . ?
C54 C53 C52 122.5(2) . . ?
C54 C53 H4 118.8 . . ?
C37 C38 C39 119.72(17) . . ?
C37 C38 H5 120.1 . . ?
C39 C38 H5 120.1 . . ?
C42 C47 C50 123.37(17) . . ?
C46 C47 C42 120.7(2) . . ?
C46 C47 C50 115.88(18) . . ?
O5 C69 H6 109.7 . . ?
O5 C69 H7 109.7 . . ?
O5 C69 C70 109.80(16) . . ?
H6 C69 H7 108.2 . . ?
C70 C69 H6 109.7 . . ?
C70 C69 H7 109.7 . . ?
N4 C70 C69 114.60(17) . . ?
N4 C70 H8 108.6 . . ?
N4 C70 H9 108.6 . . ?
C69 C70 H8 108.6 . . ?
C69 C70 H9 108.6 . . ?
H8 C70 H9 107.6 . . ?
C43 C44 H10 118.8 . . ?
C45 C44 C43 122.4(2) . . ?
C45 C44 H10 118.8 . . ?
C56 C29 H11 109.5 . . ?
C56 C29 H12 109.5 . . ?
C56 C29 H13 109.5 . . ?
H11 C29 H12 109.5 . . ?
H11 C29 H13 109.5 . . ?
H12 C29 H13 109.5 . . ?
C47 C50 H14 109.5 . . ?
C47 C50 H15 109.5 . . ?
C47 C50 H16 109.5 . . ?
H14 C50 H15 109.5 . . ?
H14 C50 H16 109.5 . . ?
H15 C50 H16 109.5 . . ?
O5 C68 H17 109.7 . . ?
O5 C68 H18 109.7 . . ?
O5 C68 C67 109.95(18) . . ?
H17 C68 H18 108.2 . . ?
C67 C68 H17 109.7 . . ?
C67 C68 H18 109.7 . . ?
O2 C67 C68 109.78(18) . . ?
O2 C67 H19 109.7 . . ?
O2 C67 H20 109.7 . . ?
C68 C67 H19 109.7 . . ?
C68 C67 H20 109.7 . . ?
H19 C67 H20 108.2 . . ?
C24 C28 H21 109.5 . . ?
C24 C28 H22 109.5 . . ?
C24 C28 H23 109.5 . . ?
H21 C28 H22 109.5 . . ?
H21 C28 H23 109.5 . . ?
H22 C28 H23 109.5 . . ?
N1 B1 C12 116.81(12) . . ?
N1 B1 C11 96.05(11) . . ?
N1 B1 C21 102.21(12) . . ?
C11 B1 C12 99.87(12) . . ?
C11 B1 C21 124.10(13) . . ?
C21 B1 C12 116.87(12) . . ?
C44 C45 C49 121.2(3) . . ?
C46 C45 C44 116.9(2) . . ?
C46 C45 C49 121.9(3) . . ?
C52 C57 H24 109.5 . . ?
C52 C57 H25 109.5 . . ?
C52 C57 H26 109.5 . . ?
H24 C57 H25 109.5 . . ?
H24 C57 H26 109.5 . . ?
H25 C57 H26 109.5 . . ?
C43 C48 H27 109.5 . . ?
C43 C48 H28 109.5 . . ?
C43 C48 H29 109.5 . . ?
H27 C48 H28 109.5 . . ?
H27 C48 H29 109.5 . . ?
H28 C48 H29 109.5 . . ?
C47 C46 H30 118.5 . . ?
C45 C46 C47 122.9(2) . . ?
C45 C46 H30 118.5 . . ?
N2 B2 C41 95.70(12) . . ?
N2 B2 C51 104.51(13) . . ?
N2 B2 C42 117.02(13) . . ?
C41 B2 C51 121.58(14) . . ?
C41 B2 C42 103.03(13) . . ?
C51 B2 C42 114.28(14) . . ?
C15 C19 H31 109.5 . . ?
C15 C19 H32 109.5 . . ?
C15 C19 H33 109.5 . . ?
H31 C19 H32 109.5 . . ?
H31 C19 H33 109.5 . . ?
H32 C19 H33 109.5 . . ?
N4 C64 H34 108.5 . . ?
N4 C64 H35 108.5 . . ?
N4 C64 C63 115.16(19) . . ?
H34 C64 H35 107.5 . . ?
C63 C64 H34 108.5 . . ?
C63 C64 H35 108.5 . . ?
O8 C74 H36 109.6 . . ?
O8 C74 H37 109.6 . . ?
O8 C74 C73 110.10(19) . . ?
H36 C74 H37 108.2 . . ?
C73 C74 H36 109.6 . . ?
C73 C74 H37 109.6 . . ?
O4 C61 H38 109.7 . . ?
O4 C61 H39 109.7 . . ?
O4 C61 C62 109.93(18) . . ?
H38 C61 H39 108.2 . . ?
C62 C61 H38 109.7 . . ?
C62 C61 H39 109.7 . . ?
O8 C75 H40 109.8 . . ?
O8 C75 H41 109.8 . . ?
O8 C75 C76 109.37(18) . . ?
H40 C75 H41 108.2 . . ?
C76 C75 H40 109.8 . . ?
C76 C75 H41 109.8 . . ?
O6 C62 C61 110.10(19) . . ?
O6 C62 H42 109.6 . . ?
O6 C62 H43 109.6 . . ?
C61 C62 H42 109.6 . . ?
C61 C62 H43 109.6 . . ?
H42 C62 H43 108.2 . . ?
N4 C76 C75 113.95(18) . . ?
N4 C76 H44 108.8 . . ?
N4 C76 H45 108.8 . . ?
C75 C76 H44 108.8 . . ?
C75 C76 H45 108.8 . . ?
H44 C76 H45 107.7 . . ?
O3 C73 C74 109.75(19) . . ?
O3 C73 H46 109.7 . . ?
O3 C73 H47 109.7 . . ?
C74 C73 H46 109.7 . . ?
C74 C73 H47 109.7 . . ?
H46 C73 H47 108.2 . . ?
O6 C63 C64 109.06(19) . . ?
O6 C63 H48 109.9 . . ?
O6 C63 H49 109.9 . . ?
C64 C63 H48 109.9 . . ?
C64 C63 H49 109.9 . . ?
H48 C63 H49 108.3 . . ?
C94 O1 C91 107.1(3) . . ?
C54 C58 H50 109.5 . . ?
C54 C58 H51 109.5 . . ?
C54 C58 H52 109.5 . . ?
H50 C58 H51 109.5 . . ?
H50 C58 H52 109.5 . . ?
H51 C58 H52 109.5 . . ?
O2 C66 H53 109.8 . . ?
O2 C66 H54 109.8 . . ?
O2 C66 C65 109.3(2) . . ?
H53 C66 H54 108.3 . . ?
C65 C66 H53 109.8 . . ?
C65 C66 H54 109.8 . . ?
O3 C72 H55 109.9 . . ?
O3 C72 H56 109.9 . . ?
O3 C72 C71 109.0(2) . . ?
H55 C72 H56 108.3 . . ?
C71 C72 H55 109.9 . . ?
C71 C72 H56 109.9 . . ?
N3 C71 C72 113.2(2) . . ?
N3 C71 H57 108.9 . . ?
N3 C71 H58 108.9 . . ?
C72 C71 H57 108.9 . . ?
C72 C71 H58 108.9 . . ?
H57 C71 H58 107.8 . . ?
N3 C59 H59 108.6 . . ?
N3 C59 H60 108.6 . . ?
N3 C59 C60 114.6(2) . . ?
H59 C59 H60 107.6 . . ?
C60 C59 H59 108.6 . . ?
C60 C59 H60 108.6 . . ?
O4 C60 C59 109.7(2) . . ?
O4 C60 H61 109.7 . . ?
O4 C60 H62 109.7 . . ?
C59 C60 H61 109.7 . . ?
C59 C60 H62 109.7 . . ?
H61 C60 H62 108.2 . . ?
N3 C65 C66 114.3(2) . . ?
N3 C65 H63 108.7 . . ?
N3 C65 H64 108.7 . . ?
C66 C65 H63 108.7 . . ?
C66 C65 H64 108.7 . . ?
H63 C65 H64 107.6 . . ?
H92A C92 H92B 108.8 . . ?
C91 C92 H92A 110.7 . . ?
C91 C92 H92B 110.7 . . ?
C93 C92 H92A 110.7 . . ?
C93 C92 H92B 110.7 . . ?
C93 C92 C91 105.3(3) . . ?
O1 C91 C92 110.5(3) . . ?
O1 C91 H91A 109.6 . . ?
O1 C91 H91B 109.6 . . ?
C92 C91 H91A 109.6 . . ?
C92 C91 H91B 109.6 . . ?
H91A C91 H91B 108.1 . . ?
C45 C49 H65 109.5 . . ?
C45 C49 H66 109.5 . . ?
C45 C49 H67 109.5 . . ?
H65 C49 H66 109.5 . . ?
H65 C49 H67 109.5 . . ?
H66 C49 H67 109.5 . . ?
O1 C94 H94A 110.1 . . ?
O1 C94 H94B 110.1 . . ?
O1 C94 C93 108.2(3) . . ?
H94A C94 H94B 108.4 . . ?
C93 C94 H94A 110.1 . . ?
C93 C94 H94B 110.1 . . ?
C92 C93 C94 108.0(3) . . ?
C92 C93 H93A 110.1 . . ?
C92 C93 H93B 110.1 . . ?
C94 C93 H93A 110.1 . . ?
C94 C93 H93B 110.1 . . ?
H93A C93 H93B 108.4 . . ?
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 O5 2.8356(13) . ?
K1 O6 2.8315(15) . ?
K1 O8 2.8156(14) . ?
K1 O2 2.8865(16) . ?
K1 O3 2.8604(14) . ?
K1 O4 2.7720(14) . ?
K1 N4 2.9764(16) . ?
K1 N3 2.9828(18) . ?
O5 C69 1.422(2) . ?
O5 C68 1.415(3) . ?
N1 C5 1.3707(19) . ?
N1 C1 1.3615(19) . ?
N1 B1 1.612(2) . ?
N2 C35 1.372(2) . ?
N2 C31 1.359(2) . ?
N2 B2 1.613(2) . ?
O6 C62 1.424(3) . ?
O6 C63 1.424(3) . ?
O8 C74 1.427(3) . ?
O8 C75 1.416(3) . ?
O2 C67 1.416(3) . ?
O2 C66 1.419(3) . ?
O3 C73 1.407(3) . ?
O3 C72 1.420(3) . ?
O4 C61 1.429(3) . ?
O4 C60 1.411(3) . ?
C3 C33 1.430(2) . ?
C3 C2 1.433(2) . ?
C3 C4 1.421(2) . ?
C33 C34 1.419(2) . ?
C33 C32 1.432(2) . ?
C6 C5 1.464(2) . ?
C6 C11 1.404(2) . ?
C6 C7 1.394(2) . ?
C2 H 0.9300 . ?
C2 C1 1.359(2) . ?
C5 C4 1.369(2) . ?
C1 HA 0.9300 . ?
C34 HB 0.9300 . ?
C34 C35 1.370(2) . ?
C35 C36 1.459(2) . ?
C12 C13 1.416(2) . ?
C12 C17 1.420(2) . ?
C12 B1 1.658(2) . ?
C11 C10 1.399(2) . ?
C11 B1 1.639(2) . ?
C32 HC 0.9300 . ?
C32 C31 1.357(2) . ?
C13 C14 1.393(2) . ?
C13 C18 1.513(2) . ?
C4 HD 0.9300 . ?
C21 C26 1.417(2) . ?
C21 C22 1.418(2) . ?
C21 B1 1.651(2) . ?
N4 C70 1.480(3) . ?
N4 C64 1.468(3) . ?
N4 C76 1.472(3) . ?
C17 C16 1.390(2) . ?
C17 C20 1.516(2) . ?
C31 HE 0.9300 . ?
C26 C25 1.394(2) . ?
C26 C30 1.510(3) . ?
C36 C41 1.405(2) . ?
C36 C37 1.397(2) . ?
C7 HF 0.9300 . ?
C7 C8 1.379(2) . ?
C14 HG 0.9300 . ?
C14 C15 1.384(3) . ?
C22 C23 1.399(2) . ?
C22 C27 1.514(2) . ?
C41 C40 1.400(2) . ?
C41 B2 1.643(2) . ?
C16 HH 0.9300 . ?
C16 C15 1.378(3) . ?
C10 HI 0.9300 . ?
C10 C9 1.382(3) . ?
C51 C52 1.414(3) . ?
C51 C56 1.413(3) . ?
C51 B2 1.656(3) . ?
C9 HJ 0.9300 . ?
C9 C8 1.389(3) . ?
C15 C19 1.513(2) . ?
C8 HK 0.9300 . ?
C23 HL 0.9300 . ?
C23 C24 1.383(3) . ?
C25 HM 0.9300 . ?
C25 C24 1.384(3) . ?
C37 HN 0.9300 . ?
C37 C38 1.379(3) . ?
C42 C43 1.411(3) . ?
C42 C47 1.420(2) . ?
C42 B2 1.660(3) . ?
C30 HO 0.9600 . ?
C30 HP 0.9600 . ?
C30 HQ 0.9600 . ?
C18 HR 0.9600 . ?
C18 HS 0.9600 . ?
C18 HT 0.9600 . ?
C40 HU 0.9300 . ?
C40 C39 1.384(3) . ?
C24 C28 1.509(3) . ?
C43 C44 1.399(3) . ?
C43 C48 1.515(3) . ?
C52 C53 1.395(3) . ?
C52 C57 1.509(3) . ?
C56 C55 1.406(3) . ?
C56 C29 1.517(3) . ?
C20 HV 0.9600 . ?
C20 HW 0.9600 . ?
C20 HX 0.9600 . ?
C27 HY 0.9600 . ?
C27 HZ 0.9600 . ?
C27 H1 0.9600 . ?
C39 H2 0.9300 . ?
C39 C38 1.389(3) . ?
C55 H3 0.9300 . ?
C55 C54 1.377(3) . ?
C54 C53 1.376(3) . ?
C54 C58 1.518(3) . ?
N3 C71 1.472(3) . ?
N3 C59 1.472(4) . ?
N3 C65 1.466(4) . ?
C53 H4 0.9300 . ?
C38 H5 0.9300 . ?
C47 C50 1.517(3) . ?
C47 C46 1.395(3) . ?
C69 H6 0.9700 . ?
C69 H7 0.9700 . ?
C69 C70 1.484(3) . ?
C70 H8 0.9700 . ?
C70 H9 0.9700 . ?
C44 H10 0.9300 . ?
C44 C45 1.383(4) . ?
C29 H11 0.9600 . ?
C29 H12 0.9600 . ?
C29 H13 0.9600 . ?
C50 H14 0.9600 . ?
C50 H15 0.9600 . ?
C50 H16 0.9600 . ?
C68 H17 0.9700 . ?
C68 H18 0.9700 . ?
C68 C67 1.484(3) . ?
C67 H19 0.9700 . ?
C67 H20 0.9700 . ?
C28 H21 0.9600 . ?
C28 H22 0.9600 . ?
C28 H23 0.9600 . ?
C45 C46 1.371(4) . ?
C45 C49 1.526(3) . ?
C57 H24 0.9600 . ?
C57 H25 0.9600 . ?
C57 H26 0.9600 . ?
C48 H27 0.9600 . ?
C48 H28 0.9600 . ?
C48 H29 0.9600 . ?
C46 H30 0.9300 . ?
C19 H31 0.9600 . ?
C19 H32 0.9600 . ?
C19 H33 0.9600 . ?
C64 H34 0.9700 . ?
C64 H35 0.9700 . ?
C64 C63 1.496(3) . ?
C74 H36 0.9700 . ?
C74 H37 0.9700 . ?
C74 C73 1.481(4) . ?
C61 H38 0.9700 . ?
C61 H39 0.9700 . ?
C61 C62 1.477(4) . ?
C75 H40 0.9700 . ?
C75 H41 0.9700 . ?
C75 C76 1.502(3) . ?
C62 H42 0.9700 . ?
C62 H43 0.9700 . ?
C76 H44 0.9700 . ?
C76 H45 0.9700 . ?
C73 H46 0.9700 . ?
C73 H47 0.9700 . ?
C63 H48 0.9700 . ?
C63 H49 0.9700 . ?
O1 C91 1.396(5) . ?
O1 C94 1.393(5) . ?
C58 H50 0.9600 . ?
C58 H51 0.9600 . ?
C58 H52 0.9600 . ?
C66 H53 0.9700 . ?
C66 H54 0.9700 . ?
C66 C65 1.503(4) . ?
C72 H55 0.9700 . ?
C72 H56 0.9700 . ?
C72 C71 1.496(4) . ?
C71 H57 0.9700 . ?
C71 H58 0.9700 . ?
C59 H59 0.9700 . ?
C59 H60 0.9700 . ?
C59 C60 1.474(5) . ?
C60 H61 0.9700 . ?
C60 H62 0.9700 . ?
C65 H63 0.9700 . ?
C65 H64 0.9700 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 C91 1.426(5) . ?
C92 C93 1.421(5) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C49 H65 0.9600 . ?
C49 H66 0.9600 . ?
C49 H67 0.9600 . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 C93 1.437(5) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
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 O5 C69 C70 -47.42(19) . . . . ?
K1 O5 C68 C67 49.4(2) . . . . ?
K1 O6 C62 C61 46.6(2) . . . . ?
K1 O6 C63 C64 -51.7(2) . . . . ?
K1 O8 C74 C73 43.5(2) . . . . ?
K1 O8 C75 C76 -48.9(2) . . . . ?
K1 O2 C67 C68 46.9(2) . . . . ?
K1 O2 C66 C65 -51.0(3) . . . . ?
K1 O3 C73 C74 51.3(2) . . . . ?
K1 O3 C72 C71 -47.6(3) . . . . ?
K1 O4 C61 C62 44.4(2) . . . . ?
K1 O4 C60 C59 -42.1(3) . . . . ?
K1 N4 C70 C69 -46.4(2) . . . . ?
K1 N4 C64 C63 -42.5(2) . . . . ?
K1 N4 C76 C75 -42.8(2) . . . . ?
K1 N3 C71 C72 -49.2(3) . . . . ?
K1 N3 C59 C60 -48.2(3) . . . . ?
K1 N3 C65 C66 -41.9(3) . . . . ?
O5 C69 C70 N4 65.5(2) . . . . ?
O5 C68 C67 O2 -64.7(2) . . . . ?
N1 C5 C4 C3 0.3(2) . . . . ?
N2 C35 C36 C41 -2.04(18) . . . . ?
N2 C35 C36 C37 178.92(16) . . . . ?
O8 C74 C73 O3 -63.7(2) . . . . ?
O8 C75 C76 N4 62.5(3) . . . . ?
O2 C66 C65 N3 63.8(3) . . . . ?
O3 C72 C71 N3 67.1(3) . . . . ?
O4 C61 C62 O6 -59.8(2) . . . . ?
C3 C33 C34 C35 -179.43(15) . . . . ?
C3 C33 C32 C31 179.45(15) . . . . ?
C3 C2 C1 N1 1.4(2) . . . . ?
C33 C3 C2 C1 177.67(14) . . . . ?
C33 C3 C4 C5 -178.49(14) . . . . ?
C33 C34 C35 N2 1.0(2) . . . . ?
C33 C34 C35 C36 -178.73(15) . . . . ?
C33 C32 C31 N2 -1.0(3) . . . . ?
C6 C5 C4 C3 177.85(15) . . . . ?
C6 C11 C10 C9 0.1(2) . . . . ?
C6 C11 B1 N1 6.28(15) . . . . ?
C6 C11 B1 C12 -112.33(13) . . . . ?
C6 C11 B1 C21 115.47(16) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C2 C3 C33 C34 -174.84(14) . . . . ?
C2 C3 C33 C32 2.9(2) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C5 N1 C1 C2 -0.9(2) . . . . ?
C5 N1 B1 C12 103.47(15) . . . . ?
C5 N1 B1 C11 -0.82(15) . . . . ?
C5 N1 B1 C21 -127.67(13) . . . . ?
C5 C6 C11 C10 180.00(14) . . . . ?
C5 C6 C11 B1 -9.72(17) . . . . ?
C5 C6 C7 C8 179.84(16) . . . . ?
C1 N1 C5 C6 -177.94(13) . . . . ?
C1 N1 C5 C4 0.0(2) . . . . ?
C1 N1 B1 C12 -84.14(19) . . . . ?
C1 N1 B1 C11 171.58(14) . . . . ?
C1 N1 B1 C21 44.73(18) . . . . ?
C34 C33 C32 C31 -2.6(2) . . . . ?
C34 C35 C36 C41 177.68(16) . . . . ?
C34 C35 C36 C37 -1.4(3) . . . . ?
C35 N2 C31 C32 4.6(2) . . . . ?
C35 N2 B2 C41 2.16(16) . . . . ?
C35 N2 B2 C51 126.87(14) . . . . ?
C35 N2 B2 C42 -105.62(16) . . . . ?
C35 C36 C41 C40 177.28(15) . . . . ?
C35 C36 C41 B2 3.53(19) . . . . ?
C35 C36 C37 C38 -179.80(17) . . . . ?
C12 C13 C14 C15 0.7(2) . . . . ?
C12 C17 C16 C15 -1.1(3) . . . . ?
C11 C6 C5 N1 9.14(17) . . . . ?
C11 C6 C5 C4 -168.62(15) . . . . ?
C11 C6 C7 C8 0.9(2) . . . . ?
C11 C10 C9 C8 0.7(3) . . . . ?
C32 C33 C34 C35 2.6(2) . . . . ?
C13 C12 C17 C16 1.9(2) . . . . ?
C13 C12 C17 C20 -178.29(15) . . . . ?
C13 C12 B1 N1 -18.2(2) . . . . ?
C13 C12 B1 C11 83.81(16) . . . . ?
C13 C12 B1 C21 -139.63(15) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C13 C14 C15 C19 179.65(18) . . . . ?
C4 C3 C33 C34 3.6(2) . . . . ?
C4 C3 C33 C32 -178.57(15) . . . . ?
C4 C3 C2 C1 -0.9(2) . . . . ?
C21 C26 C25 C24 -0.2(3) . . . . ?
C21 C22 C23 C24 -2.2(3) . . . . ?
N4 C64 C63 O6 65.5(3) . . . . ?
C17 C12 C13 C14 -1.7(2) . . . . ?
C17 C12 C13 C18 176.57(14) . . . . ?
C17 C12 B1 N1 171.88(13) . . . . ?
C17 C12 B1 C11 -86.13(15) . . . . ?
C17 C12 B1 C21 50.43(18) . . . . ?
C17 C16 C15 C14 0.1(3) . . . . ?
C17 C16 C15 C19 -179.45(18) . . . . ?
C31 N2 C35 C34 -4.6(2) . . . . ?
C31 N2 C35 C36 175.16(14) . . . . ?
C31 N2 B2 C41 -172.71(15) . . . . ?
C31 N2 B2 C51 -48.0(2) . . . . ?
C31 N2 B2 C42 79.5(2) . . . . ?
C26 C21 C22 C23 3.0(2) . . . . ?
C26 C21 C22 C27 -176.29(16) . . . . ?
C26 C21 B1 N1 81.34(16) . . . . ?
C26 C21 B1 C12 -149.84(14) . . . . ?
C26 C21 B1 C11 -24.7(2) . . . . ?
C26 C25 C24 C23 1.1(3) . . . . ?
C26 C25 C24 C28 -179.61(17) . . . . ?
C36 C41 C40 C39 3.3(3) . . . . ?
C36 C41 B2 N2 -3.30(16) . . . . ?
C36 C41 B2 C51 -114.21(16) . . . . ?
C36 C41 B2 C42 116.16(15) . . . . ?
C36 C37 C38 C39 1.6(3) . . . . ?
C7 C6 C5 N1 -169.87(15) . . . . ?
C7 C6 C5 C4 12.4(3) . . . . ?
C7 C6 C11 C10 -0.9(2) . . . . ?
C7 C6 C11 B1 169.34(15) . . . . ?
C22 C21 C26 C25 -1.8(2) . . . . ?
C22 C21 C26 C30 177.33(15) . . . . ?
C22 C21 B1 N1 -91.12(16) . . . . ?
C22 C21 B1 C12 37.7(2) . . . . ?
C22 C21 B1 C11 162.81(14) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C22 C23 C24 C28 -179.19(17) . . . . ?
C41 C36 C37 C38 1.3(3) . . . . ?
C41 C40 C39 C38 -0.6(3) . . . . ?
C10 C11 B1 N1 174.40(17) . . . . ?
C10 C11 B1 C12 55.8(2) . . . . ?
C10 C11 B1 C21 -76.4(2) . . . . ?
C10 C9 C8 C7 -0.7(3) . . . . ?
C51 C52 C53 C54 -2.5(3) . . . . ?
C51 C56 C55 C54 0.0(3) . . . . ?
C37 C36 C41 C40 -3.6(2) . . . . ?
C37 C36 C41 B2 -177.39(15) . . . . ?
C42 C43 C44 C45 -2.9(3) . . . . ?
C42 C47 C46 C45 -2.3(3) . . . . ?
C30 C26 C25 C24 -179.42(16) . . . . ?
C18 C13 C14 C15 -177.64(16) . . . . ?
C40 C41 B2 N2 -175.62(18) . . . . ?
C40 C41 B2 C51 73.5(3) . . . . ?
C40 C41 B2 C42 -56.2(2) . . . . ?
C40 C39 C38 C37 -1.9(3) . . . . ?
C43 C42 C47 C50 -176.59(17) . . . . ?
C43 C42 C47 C46 0.2(3) . . . . ?
C43 C42 B2 N2 10.3(2) . . . . ?
C43 C42 B2 C41 -93.14(19) . . . . ?
C43 C42 B2 C51 132.90(18) . . . . ?
C43 C44 C45 C46 0.8(3) . . . . ?
C43 C44 C45 C49 -178.4(2) . . . . ?
C52 C51 C56 C55 -3.6(2) . . . . ?
C52 C51 C56 C29 176.77(17) . . . . ?
C52 C51 B2 N2 -87.34(18) . . . . ?
C52 C51 B2 C41 18.9(2) . . . . ?
C52 C51 B2 C42 143.49(16) . . . . ?
C56 C51 C52 C53 4.8(3) . . . . ?
C56 C51 C52 C57 -173.62(18) . . . . ?
C56 C51 B2 N2 90.51(17) . . . . ?
C56 C51 B2 C41 -163.25(15) . . . . ?
C56 C51 B2 C42 -38.7(2) . . . . ?
C56 C55 C54 C53 2.5(3) . . . . ?
C56 C55 C54 C58 -179.99(19) . . . . ?
C20 C17 C16 C15 179.02(17) . . . . ?
C27 C22 C23 C24 177.11(16) . . . . ?
C55 C54 C53 C52 -1.2(3) . . . . ?
N3 C59 C60 O4 62.4(3) . . . . ?
C47 C42 C43 C44 2.3(3) . . . . ?
C47 C42 C43 C48 -178.64(18) . . . . ?
C47 C42 B2 N2 -176.13(15) . . . . ?
C47 C42 B2 C41 80.42(17) . . . . ?
C47 C42 B2 C51 -53.5(2) . . . . ?
C69 O5 C68 C67 -176.06(18) . . . . ?
C70 N4 C64 C63 75.7(2) . . . . ?
C70 N4 C76 C75 -161.4(2) . . . . ?
C44 C45 C46 C47 1.8(3) . . . . ?
C29 C56 C55 C54 179.67(18) . . . . ?
C50 C47 C46 C45 174.7(2) . . . . ?
C68 O5 C69 C70 178.59(18) . . . . ?
C67 O2 C66 C65 177.1(2) . . . . ?
B1 N1 C5 C6 -4.65(17) . . . . ?
B1 N1 C5 C4 173.29(14) . . . . ?
B1 N1 C1 C2 -172.98(14) . . . . ?
B1 C12 C13 C14 -171.83(14) . . . . ?
B1 C12 C13 C18 6.4(2) . . . . ?
B1 C12 C17 C16 172.74(15) . . . . ?
B1 C12 C17 C20 -7.4(2) . . . . ?
B1 C11 C10 C9 -167.40(16) . . . . ?
B1 C21 C26 C25 -174.70(14) . . . . ?
B1 C21 C26 C30 4.5(2) . . . . ?
B1 C21 C22 C23 175.91(14) . . . . ?
B1 C21 C22 C27 -3.4(2) . . . . ?
C57 C52 C53 C54 176.0(2) . . . . ?
C48 C43 C44 C45 177.9(2) . . . . ?
B2 N2 C35 C34 179.89(14) . . . . ?
B2 N2 C35 C36 -0.37(18) . . . . ?
B2 N2 C31 C32 179.36(16) . . . . ?
B2 C41 C40 C39 175.25(18) . . . . ?
B2 C51 C52 C53 -177.21(16) . . . . ?
B2 C51 C52 C57 4.3(3) . . . . ?
B2 C51 C56 C55 178.43(15) . . . . ?
B2 C51 C56 C29 -1.2(3) . . . . ?
B2 C42 C43 C44 175.92(17) . . . . ?
B2 C42 C43 C48 -5.0(3) . . . . ?
B2 C42 C47 C50 9.2(3) . . . . ?
B2 C42 C47 C46 -174.03(17) . . . . ?
C64 N4 C70 C69 -165.02(18) . . . . ?
C64 N4 C76 C75 76.7(2) . . . . ?
C74 O8 C75 C76 172.21(18) . . . . ?
C61 O4 C60 C59 173.3(2) . . . . ?
C75 O8 C74 C73 -176.89(19) . . . . ?
C62 O6 C63 C64 175.14(19) . . . . ?
C76 N4 C70 C69 73.4(2) . . . . ?
C76 N4 C64 C63 -162.9(2) . . . . ?
C73 O3 C72 C71 -179.8(2) . . . . ?
C63 O6 C62 C61 179.9(2) . . . . ?
O1 C94 C93 C92 7.6(5) . . . . ?
C58 C54 C53 C52 -178.76(19) . . . . ?
C66 O2 C67 C68 179.6(2) . . . . ?
C72 O3 C73 C74 -174.9(2) . . . . ?
C71 N3 C59 C60 69.2(3) . . . . ?
C71 N3 C65 C66 -162.5(2) . . . . ?
C59 N3 C71 C72 -165.7(3) . . . . ?
C59 N3 C65 C66 76.4(3) . . . . ?
C60 O4 C61 C62 -170.1(2) . . . . ?
C65 N3 C71 C72 72.9(3) . . . . ?
C65 N3 C59 C60 -168.9(2) . . . . ?
C91 O1 C94 C93 -9.8(5) . . . . ?
C91 C92 C93 C94 -2.2(5) . . . . ?
C49 C45 C46 C47 -179.0(2) . . . . ?
C94 O1 C91 C92 8.6(4) . . . . ?
C93 C92 C91 O1 -3.9(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 778.8 159.8 '4 THF'
2 0.000 0.500 0.000 778.8 159.8 '4 THF'
3 0.468 0.134 0.054 9.7 0.6 '0.02 TOLUENE'
4 0.468 0.366 0.554 9.7 0.6 '0.02 TOLUENE'
5 0.532 0.634 0.446 9.7 0.6 '0.02 TOLUENE'
6 0.532 0.866 0.946 9.7 0.6 '0.02 TOLUENE'
