#------------------------------------------------------------------------------
#$Date: 2020-03-05 01:17:14 +0100 (jue 05 de mar de 2020) $
#$Revision: 248982 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/35/7703565.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_7703565
loop_
_publ_author_name
'Lukina, Daria A.'
'Skatova, Alexandra A.'
'Lukoyanov, Anton N.'
'Kozlova, Ekaterina A.'
'Fedushkin, Igor L.'
_publ_section_title
;
 Alkali metal reduction of 1,3,2-diazaborol and 1,3,2-diazagermol
 derivatives based on 1,2-bis[(2,6-diisopropylphenyl)imino]acenaphthene.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2941
_journal_page_last               2946
_journal_paper_doi               10.1039/c9dt04652f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C79 H88 B2 K2 N4 O2'
_chemical_formula_weight         1225.35
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-04 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.394(3)
_cell_length_b                   33.394(3)
_cell_length_c                   12.3370(9)
_cell_measurement_reflns_used    4116
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.81
_cell_measurement_theta_min      2.44
_cell_volume                     13758(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart Apex (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38965
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         0.862
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.9663
_exptl_absorpt_correction_T_min  0.8578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/2'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       prism
_exptl_crystal_F_000             5232
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         12049
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0658
_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)+(0.1088P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1753
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                8868
_reflns_number_total             12049
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04652f2.cif
_cod_data_source_block           bianbok
_cod_depositor_comments
'Adding full bibliography for 7703563--7703565.cif.'
_cod_database_code               7703565
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.964
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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 0.78808(4) 0.45012(4) 0.40463(10) 0.0382(3) Uani 1 1 d . . . . .
K2 K 0.71081(4) 0.53860(4) 0.34898(11) 0.0378(3) Uani 1 1 d . . . . .
O1 O 0.71329(11) 0.47028(12) 0.4378(3) 0.0367(10) Uani 1 1 d . . . . .
O2 O 0.78566(11) 0.51913(12) 0.3192(3) 0.0377(10) Uani 1 1 d . . . . .
B1 B 0.69588(18) 0.4634(2) 0.5283(5) 0.0296(15) Uani 1 1 d . . . . .
B2 B 0.80370(19) 0.5268(2) 0.2271(6) 0.0320(15) Uani 1 1 d . . . . .
N1 N 0.70774(13) 0.43455(14) 0.6150(4) 0.0316(11) Uani 1 1 d . . . . .
N2 N 0.65932(13) 0.48275(13) 0.5750(4) 0.0292(11) Uani 1 1 d . . . . .
N3 N 0.84133(13) 0.50817(13) 0.1834(4) 0.0296(11) Uani 1 1 d . . . . .
N4 N 0.79128(12) 0.55391(14) 0.1401(4) 0.0305(11) Uani 1 1 d . . . . .
C1 C 0.68134(16) 0.43846(17) 0.7018(4) 0.0300(13) Uani 1 1 d . . . . .
C2 C 0.65271(16) 0.46659(17) 0.6782(4) 0.0319(13) Uani 1 1 d . . . . .
C3 C 0.62303(17) 0.46739(19) 0.7656(5) 0.0375(15) Uani 1 1 d . . . . .
C4 C 0.63742(16) 0.43903(17) 0.8428(5) 0.0330(13) Uani 1 1 d . . . . .
C5 C 0.67389(17) 0.42016(17) 0.8066(5) 0.0345(14) Uani 1 1 d . . . . .
C6 C 0.69168(19) 0.39335(19) 0.8739(5) 0.0430(15) Uani 1 1 d . . . . .
H6A H 0.7159 0.3807 0.8530 0.052 Uiso 1 1 calc R U . . .
C7 C 0.6735(2) 0.3842(2) 0.9774(5) 0.0487(18) Uani 1 1 d . . . . .
H7A H 0.6861 0.3655 1.0245 0.058 Uiso 1 1 calc R U . . .
C8 C 0.6391(2) 0.4018(2) 1.0078(5) 0.0501(18) Uani 1 1 d . . . . .
H8A H 0.6278 0.3953 1.0763 0.060 Uiso 1 1 calc R U . . .
C9 C 0.6190(2) 0.42990(19) 0.9406(5) 0.0429(16) Uani 1 1 d . . . . .
C10 C 0.5831(2) 0.4505(2) 0.9626(6) 0.0536(18) Uani 1 1 d . . . . .
H10A H 0.5691 0.4455 1.0281 0.064 Uiso 1 1 calc R U . . .
C11 C 0.5686(2) 0.4774(2) 0.8900(6) 0.056(2) Uani 1 1 d . . . . .
H11A H 0.5444 0.4909 0.9065 0.067 Uiso 1 1 calc R U . . .
C12 C 0.58842(19) 0.4865(2) 0.7889(6) 0.0454(16) Uani 1 1 d . . . . .
H12A H 0.5774 0.5054 0.7399 0.055 Uiso 1 1 calc R U . . .
C13 C 0.74376(16) 0.41257(18) 0.6119(5) 0.0338(14) Uani 1 1 d . . . . .
C14 C 0.74520(18) 0.37686(19) 0.5520(5) 0.0430(15) Uani 1 1 d . . . . .
C15 C 0.7825(2) 0.3590(2) 0.5391(6) 0.0565(19) Uani 1 1 d . . . . .
H15A H 0.7845 0.3337 0.4959 0.068 Uiso 1 1 calc R U . . .
C16 C 0.8171(2) 0.3747(2) 0.5845(6) 0.0561(19) Uani 1 1 d . . . . .
H16A H 0.8433 0.3607 0.5743 0.067 Uiso 1 1 calc R U . . .
C17 C 0.81527(19) 0.4088(2) 0.6442(6) 0.0509(18) Uani 1 1 d . . . . .
H17A H 0.8398 0.4186 0.6822 0.061 Uiso 1 1 calc R U . . .
C18 C 0.77865(17) 0.42907(19) 0.6584(5) 0.0381(14) Uani 1 1 d . . . . .
C19 C 0.7085(2) 0.3600(2) 0.5006(7) 0.057(2) Uani 1 1 d . . . . .
H19A H 0.6849 0.3750 0.5295 0.069 Uiso 1 1 calc R U . . .
C20 C 0.7024(3) 0.3163(3) 0.5255(10) 0.111(4) Uani 1 1 d . U . . .
H20A H 0.6929 0.3133 0.6002 0.166 Uiso 1 1 calc R U . . .
H20B H 0.7278 0.3020 0.5170 0.166 Uiso 1 1 calc R U . . .
H20C H 0.6825 0.3051 0.4756 0.166 Uiso 1 1 calc R U . . .
C21 C 0.7093(3) 0.3655(3) 0.3778(9) 0.089(3) Uani 1 1 d . . . . .
H21A H 0.7111 0.3941 0.3606 0.133 Uiso 1 1 calc R U . . .
H21B H 0.6847 0.3544 0.3464 0.133 Uiso 1 1 calc R U . . .
H21C H 0.7325 0.3515 0.3476 0.133 Uiso 1 1 calc R U . . .
C22 C 0.77767(18) 0.4686(2) 0.7182(5) 0.0441(16) Uani 1 1 d . . . . .
H22A H 0.7490 0.4769 0.7244 0.053 Uiso 1 1 calc R U . . .
C23 C 0.7998(3) 0.5016(2) 0.6567(7) 0.069(2) Uani 1 1 d . . . . .
H23A H 0.7864 0.5065 0.5874 0.104 Uiso 1 1 calc R U . . .
H23B H 0.8275 0.4932 0.6434 0.104 Uiso 1 1 calc R U . . .
H23C H 0.7997 0.5262 0.7000 0.104 Uiso 1 1 calc R U . . .
C24 C 0.7947(2) 0.4655(3) 0.8344(6) 0.069(2) Uani 1 1 d . . . . .
H24A H 0.7784 0.4469 0.8769 0.103 Uiso 1 1 calc R U . . .
H24B H 0.7942 0.4920 0.8686 0.103 Uiso 1 1 calc R U . . .
H24C H 0.8224 0.4557 0.8313 0.103 Uiso 1 1 calc R U . . .
C25 C 0.64175(16) 0.51722(17) 0.5285(5) 0.0309(13) Uani 1 1 d . . . . .
C26 C 0.61791(16) 0.51274(17) 0.4335(5) 0.0318(13) Uani 1 1 d . . . . .
C27 C 0.60590(17) 0.54599(18) 0.3767(5) 0.0401(15) Uani 1 1 d . . . . .
H27A H 0.5884 0.5428 0.3115 0.048 Uiso 1 1 calc R U . . .
C28 C 0.61636(18) 0.58472(19) 0.4126(6) 0.0451(16) Uani 1 1 d . . . . .
H28A H 0.6084 0.6077 0.3726 0.054 Uiso 1 1 calc R U . . .
C29 C 0.63856(17) 0.58895(18) 0.5077(6) 0.0400(15) Uani 1 1 d . . . . .
H29A H 0.6448 0.6150 0.5336 0.048 Uiso 1 1 calc R U . . .
C30 C 0.65176(15) 0.55558(17) 0.5654(5) 0.0321(13) Uani 1 1 d . . . . .
C31 C 0.60438(17) 0.47125(17) 0.3971(5) 0.0354(14) Uani 1 1 d . . . . .
H31A H 0.6167 0.4518 0.4490 0.043 Uiso 1 1 calc R U . . .
C32 C 0.5592(2) 0.4670(2) 0.4098(8) 0.071(2) Uani 1 1 d . . . . .
H32A H 0.5511 0.4398 0.3902 0.106 Uiso 1 1 calc R U . . .
H32B H 0.5457 0.4862 0.3621 0.106 Uiso 1 1 calc R U . . .
H32C H 0.5517 0.4724 0.4852 0.106 Uiso 1 1 calc R U . . .
C33 C 0.6195(3) 0.4604(3) 0.2889(7) 0.076(2) Uani 1 1 d . U . . .
H33A H 0.6477 0.4681 0.2829 0.113 Uiso 1 1 calc R U . . .
H33B H 0.6039 0.4744 0.2334 0.113 Uiso 1 1 calc R U . . .
H33C H 0.6169 0.4314 0.2783 0.113 Uiso 1 1 calc R U . . .
C34 C 0.67768(18) 0.56218(19) 0.6652(5) 0.0401(15) Uani 1 1 d . . . . .
H34A H 0.6824 0.5355 0.6996 0.048 Uiso 1 1 calc R U . . .
C35 C 0.7186(2) 0.5794(3) 0.6326(6) 0.068(2) Uani 1 1 d . . . . .
H35A H 0.7339 0.5590 0.5933 0.102 Uiso 1 1 calc R U . . .
H35B H 0.7333 0.5874 0.6977 0.102 Uiso 1 1 calc R U . . .
H35C H 0.7146 0.6028 0.5857 0.102 Uiso 1 1 calc R U . . .
C36 C 0.6569(3) 0.5888(3) 0.7489(7) 0.073(2) Uani 1 1 d . . . . .
H36A H 0.6740 0.5916 0.8130 0.109 Uiso 1 1 calc R U . . .
H36B H 0.6313 0.5767 0.7700 0.109 Uiso 1 1 calc R U . . .
H36C H 0.6520 0.6153 0.7174 0.109 Uiso 1 1 calc R U . . .
C37 C 0.84744(16) 0.52340(17) 0.0801(5) 0.0331(13) Uani 1 1 d . . . . .
C38 C 0.81795(16) 0.54965(18) 0.0547(5) 0.0324(13) Uani 1 1 d . . . . .
C39 C 0.82566(17) 0.56807(17) -0.0510(5) 0.0355(14) Uani 1 1 d . . . . .
C40 C 0.86265(18) 0.55135(19) -0.0841(5) 0.0402(15) Uani 1 1 d . . . . .
C41 C 0.87759(17) 0.52358(18) -0.0058(5) 0.0382(15) Uani 1 1 d . . . . .
C42 C 0.91416(18) 0.5050(2) -0.0250(6) 0.0482(18) Uani 1 1 d . . . . .
H42A H 0.9251 0.4865 0.0253 0.058 Uiso 1 1 calc R U . . .
C43 C 0.9345(2) 0.5147(2) -0.1222(7) 0.062(2) Uani 1 1 d . . . . .
H43A H 0.9596 0.5022 -0.1360 0.074 Uiso 1 1 calc R U . . .
C44 C 0.9199(2) 0.5411(2) -0.1974(7) 0.060(2) Uani 1 1 d . . . . .
H44A H 0.9348 0.5469 -0.2611 0.072 Uiso 1 1 calc R U . . .
C45 C 0.8821(2) 0.5600(2) -0.1792(6) 0.0513(19) Uani 1 1 d . . . . .
C46 C 0.8621(2) 0.5878(2) -0.2497(6) 0.054(2) Uani 1 1 d . . . . .
H46A H 0.8739 0.5951 -0.3170 0.065 Uiso 1 1 calc R U . . .
C47 C 0.8261(2) 0.6038(2) -0.2193(5) 0.055(2) Uani 1 1 d . . . . .
H47A H 0.8133 0.6219 -0.2677 0.066 Uiso 1 1 calc R U . . .
C48 C 0.8067(2) 0.59488(19) -0.1185(5) 0.0415(15) Uani 1 1 d . . . . .
H48A H 0.7820 0.6069 -0.0992 0.050 Uiso 1 1 calc R U . . .
C49 C 0.85908(15) 0.47358(16) 0.2336(5) 0.0303(13) Uani 1 1 d . . . . .
C50 C 0.85105(17) 0.43532(18) 0.1965(6) 0.0397(15) Uani 1 1 d . . . . .
C51 C 0.86474(19) 0.40300(18) 0.2550(6) 0.0484(18) Uani 1 1 d . . . . .
H51A H 0.8601 0.3754 0.2263 0.058 Uiso 1 1 calc R U . . .
C52 C 0.88528(18) 0.40761(19) 0.3507(7) 0.0519(19) Uani 1 1 d . . . . .
H52A H 0.8935 0.3850 0.3917 0.062 Uiso 1 1 calc R U . . .
C53 C 0.89369(17) 0.44614(18) 0.3857(6) 0.0464(17) Uani 1 1 d . . . . .
H53A H 0.9080 0.4496 0.4515 0.056 Uiso 1 1 calc R U . . .
C54 C 0.88200(16) 0.47960(17) 0.3285(5) 0.0369(15) Uani 1 1 d . . . . .
C55 C 0.82613(18) 0.42782(18) 0.0926(6) 0.0423(15) Uani 1 1 d . . . . .
H55A H 0.8204 0.4543 0.0579 0.051 Uiso 1 1 calc R U . . .
C56 C 0.7866(2) 0.4083(3) 0.1221(7) 0.069(2) Uani 1 1 d . . . . .
H56A H 0.7719 0.4016 0.0557 0.104 Uiso 1 1 calc R U . . .
H56B H 0.7707 0.4268 0.1661 0.104 Uiso 1 1 calc R U . . .
H56C H 0.7917 0.3837 0.1634 0.104 Uiso 1 1 calc R U . . .
C57 C 0.8490(2) 0.4023(2) 0.0124(7) 0.070(2) Uani 1 1 d . . . . .
H57A H 0.8729 0.4167 -0.0116 0.104 Uiso 1 1 calc R U . . .
H57B H 0.8319 0.3965 -0.0502 0.104 Uiso 1 1 calc R U . . .
H57C H 0.8569 0.3771 0.0472 0.104 Uiso 1 1 calc R U . . .
C58 C 0.89404(17) 0.52112(18) 0.3634(5) 0.0402(15) Uani 1 1 d . . . . .
H58A H 0.8739 0.5410 0.3369 0.048 Uiso 1 1 calc R U . . .
C59 C 0.8995(3) 0.5258(3) 0.4896(7) 0.087(3) Uani 1 1 d . U . . .
H59A H 0.8735 0.5228 0.5255 0.131 Uiso 1 1 calc R U . . .
H59B H 0.9105 0.5523 0.5057 0.131 Uiso 1 1 calc R U . . .
H59C H 0.9179 0.5051 0.5161 0.131 Uiso 1 1 calc R U . . .
C60 C 0.9342(3) 0.5309(2) 0.3176(7) 0.072(3) Uani 1 1 d . . . . .
H60A H 0.9340 0.5263 0.2392 0.108 Uiso 1 1 calc R U . . .
H60B H 0.9545 0.5138 0.3515 0.108 Uiso 1 1 calc R U . . .
H60C H 0.9404 0.5591 0.3322 0.108 Uiso 1 1 calc R U . . .
C61 C 0.75400(15) 0.57476(17) 0.1404(5) 0.0302(13) Uani 1 1 d . . . . .
C62 C 0.75038(18) 0.60971(18) 0.1998(6) 0.0409(15) Uani 1 1 d . . . . .
C63 C 0.7126(2) 0.6266(2) 0.2121(7) 0.058(2) Uani 1 1 d . . . . .
H63A H 0.7097 0.6523 0.2528 0.069 Uiso 1 1 calc R U . . .
C64 C 0.67932(18) 0.6091(2) 0.1654(6) 0.0482(17) Uani 1 1 d . . . . .
H64A H 0.6524 0.6218 0.1734 0.058 Uiso 1 1 calc R U . . .
C65 C 0.68355(18) 0.5749(2) 0.1060(5) 0.0450(16) Uani 1 1 d . . . . .
H65A H 0.6595 0.5633 0.0692 0.054 Uiso 1 1 calc R U . . .
C66 C 0.72025(16) 0.55645(18) 0.0918(4) 0.0346(14) Uani 1 1 d . . . . .
C67 C 0.7868(2) 0.6289(2) 0.2523(7) 0.063(2) Uani 1 1 d . . . . .
H67A H 0.8106 0.6129 0.2293 0.076 Uiso 1 1 calc R U . . .
C68 C 0.7931(3) 0.6707(3) 0.2112(15) 0.142(6) Uani 1 1 d . . . . .
H68A H 0.7904 0.6710 0.1321 0.213 Uiso 1 1 calc R U . . .
H68B H 0.8199 0.6799 0.2314 0.213 Uiso 1 1 calc R U . . .
H68C H 0.7730 0.6886 0.2433 0.213 Uiso 1 1 calc DR U . . .
C69 C 0.7838(3) 0.6253(3) 0.3798(8) 0.092(3) Uani 1 1 d . U . . .
H69A H 0.7798 0.5972 0.3998 0.138 Uiso 1 1 calc R U . . .
H69B H 0.7611 0.6413 0.4058 0.138 Uiso 1 1 calc R U . . .
H69C H 0.8086 0.6351 0.4127 0.138 Uiso 1 1 calc R U . . .
C70 C 0.72333(19) 0.5173(2) 0.0347(5) 0.0451(16) Uani 1 1 d . . . . .
H70A H 0.7524 0.5102 0.0288 0.054 Uiso 1 1 calc R U . . .
C71 C 0.7062(3) 0.5189(3) -0.0795(6) 0.069(2) Uani 1 1 d . . . . .
H71A H 0.7207 0.5390 -0.1220 0.103 Uiso 1 1 calc R U . . .
H71B H 0.6778 0.5262 -0.0761 0.103 Uiso 1 1 calc R U . . .
H71C H 0.7089 0.4926 -0.1140 0.103 Uiso 1 1 calc R U . . .
C72 C 0.7026(2) 0.4841(2) 0.0977(7) 0.065(2) Uani 1 1 d . . . . .
H72A H 0.7135 0.4830 0.1714 0.098 Uiso 1 1 calc R U . . .
H72B H 0.7072 0.4584 0.0614 0.098 Uiso 1 1 calc R U . . .
H72C H 0.6738 0.4895 0.1009 0.098 Uiso 1 1 calc R U . . .
C1S C 0.7476(7) 0.2927(8) 0.9692(17) 0.126(5) Uani 0.5 1 d DG U P A 1
C2S C 0.7076(8) 0.2877(9) 0.942(2) 0.183(7) Uani 0.5 1 d DG U P A 1
H2SA H 0.6990 0.2915 0.8692 0.220 Uiso 0.5 1 calc R U P A 1
C3S C 0.6799(7) 0.2771(11) 1.021(3) 0.186(8) Uani 0.5 1 d DG U P A 1
H3SA H 0.6525 0.2736 1.0026 0.223 Uiso 0.5 1 calc R U P A 1
C4S C 0.6924(9) 0.2715(10) 1.128(2) 0.154(5) Uani 0.5 1 d DG U P A 1
H4SA H 0.6735 0.2642 1.1818 0.185 Uiso 0.5 1 calc R U P A 1
C5S C 0.7324(9) 0.2765(9) 1.1549(17) 0.184(8) Uani 0.5 1 d DG U P A 1
H5SA H 0.7409 0.2727 1.2276 0.221 Uiso 0.5 1 calc R U P A 1
C6S C 0.7601(7) 0.2871(9) 1.0757(19) 0.192(8) Uani 0.5 1 d DG U P A 1
H6SA H 0.7875 0.2905 1.0943 0.231 Uiso 0.5 1 calc R U P A 1
C7S C 0.7796(9) 0.3010(13) 0.884(2) 0.114(5) Uani 0.5 1 d D U P A 1
H7SA H 0.7772 0.2815 0.8249 0.171 Uiso 0.5 1 calc R U P A 1
H7SB H 0.8062 0.2989 0.9168 0.171 Uiso 0.5 1 calc R U P A 1
H7SC H 0.7759 0.3281 0.8547 0.171 Uiso 0.5 1 calc R U P A 1
C1Q C 0.7521(7) 0.3003(7) 0.9406(17) 0.126(5) Uani 0.5 1 d DG U P B 2
C2Q C 0.7161(8) 0.2821(6) 0.9130(18) 0.183(7) Uani 0.5 1 d DG . P B 2
H2QA H 0.7096 0.2779 0.8390 0.220 Uiso 0.5 1 calc R U P B 2
C3Q C 0.6898(7) 0.2699(9) 0.994(2) 0.186(8) Uani 0.5 1 d DG . P B 2
H3QA H 0.6652 0.2574 0.9750 0.223 Uiso 0.5 1 calc R U P B 2
C4Q C 0.6994(9) 0.2761(10) 1.102(2) 0.154(5) Uani 0.5 1 d DG . P B 2
H4QA H 0.6814 0.2678 1.1574 0.185 Uiso 0.5 1 calc R U P B 2
C5Q C 0.7354(9) 0.2943(7) 1.1297(16) 0.184(8) Uani 0.5 1 d DG . P B 2
H5QA H 0.7420 0.2985 1.2037 0.221 Uiso 0.5 1 calc R U P B 2
C6Q C 0.7618(7) 0.3064(7) 1.0489(18) 0.192(8) Uani 0.5 1 d DG . P B 2
H6QA H 0.7864 0.3189 1.0677 0.231 Uiso 0.5 1 calc R U P B 2
C7Q C 0.7817(9) 0.3045(12) 0.847(2) 0.114(5) Uani 0.5 1 d D . P B 2
H7QA H 0.7737 0.3270 0.8012 0.171 Uiso 0.5 1 calc R U P B 2
H7QB H 0.7818 0.2798 0.8043 0.171 Uiso 0.5 1 calc R U P B 2
H7QC H 0.8086 0.3093 0.8762 0.171 Uiso 0.5 1 calc R U P B 2
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'
N N 0.0061 0.0033 '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'
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
O2 K1 O1 78.52(12) . . ?
O2 K1 C13 132.20(14) . . ?
O1 K1 C13 62.37(13) . . ?
O2 K1 C18 126.79(16) . . ?
O1 K1 C18 79.12(14) . . ?
C13 K1 C18 25.33(15) . . ?
O2 K1 C49 62.41(13) . . ?
O1 K1 C49 136.96(13) . . ?
C13 K1 C49 160.44(15) . . ?
C18 K1 C49 138.57(15) . . ?
O2 K1 C50 80.53(14) . . ?
O1 K1 C50 139.02(15) . . ?
C13 K1 C50 147.26(15) . . ?
C18 K1 C50 140.55(15) . . ?
C49 K1 C50 24.06(14) . . ?
O2 K1 C14 150.60(14) . . ?
O1 K1 C14 72.36(14) . . ?
C13 K1 C14 24.49(15) . . ?
C18 K1 C14 43.60(16) . . ?
C49 K1 C14 146.20(14) . . ?
C50 K1 C14 124.93(15) . . ?
O2 K1 C17 137.92(17) . . ?
O1 K1 C17 102.96(14) . . ?
C13 K1 C17 43.03(15) . . ?
C18 K1 C17 24.46(15) . . ?
C49 K1 C17 117.81(15) . . ?
C50 K1 C17 116.09(16) . . ?
C14 K1 C17 49.20(16) . . ?
O2 K1 B2 19.14(14) . . ?
O1 K1 B2 93.06(14) . . ?
C13 K1 B2 151.14(16) . . ?
C18 K1 B2 143.37(17) . . ?
C49 K1 B2 45.12(15) . . ?
C50 K1 B2 61.51(16) . . ?
C14 K1 B2 163.22(16) . . ?
C17 K1 B2 145.69(18) . . ?
O2 K1 C54 69.71(13) . . ?
O1 K1 C54 147.54(14) . . ?
C13 K1 C54 138.97(15) . . ?
C18 K1 C54 114.78(15) . . ?
C49 K1 C54 24.26(15) . . ?
C50 K1 C54 42.04(15) . . ?
C14 K1 C54 138.38(15) . . ?
C17 K1 C54 96.39(16) . . ?
B2 K1 C54 57.78(15) . . ?
O2 K1 B1 92.19(14) . . ?
O1 K1 B1 18.33(14) . . ?
C13 K1 B1 44.73(15) . . ?
C18 K1 B1 60.90(15) . . ?
C49 K1 B1 153.89(15) . . ?
C50 K1 B1 155.87(16) . . ?
C14 K1 B1 58.51(15) . . ?
C17 K1 B1 84.63(16) . . ?
B2 K1 B1 108.82(16) . . ?
C54 K1 B1 154.07(15) . . ?
O2 K1 C15 173.68(15) . . ?
O1 K1 C15 95.72(15) . . ?
C13 K1 C15 41.58(16) . . ?
C18 K1 C15 48.66(17) . . ?
C49 K1 C15 123.88(15) . . ?
C50 K1 C15 105.68(16) . . ?
C14 K1 C15 23.41(15) . . ?
C17 K1 C15 40.49(19) . . ?
B2 K1 C15 166.80(17) . . ?
C54 K1 C15 115.65(16) . . ?
B1 K1 C15 81.63(16) . . ?
O1 K2 O2 78.76(12) . . ?
O1 K2 C61 132.52(14) . . ?
O2 K2 C61 63.07(13) . . ?
O1 K2 C66 125.84(15) . . ?
O2 K2 C66 79.33(14) . . ?
C61 K2 C66 25.41(14) . . ?
O1 K2 C25 62.24(13) . . ?
O2 K2 C25 135.68(14) . . ?
C61 K2 C25 161.23(14) . . ?
C66 K2 C25 140.32(14) . . ?
O1 K2 C62 151.80(14) . . ?
O2 K2 C62 73.47(14) . . ?
C61 K2 C62 24.64(15) . . ?
C66 K2 C62 43.90(15) . . ?
C25 K2 C62 145.10(15) . . ?
O1 K2 C65 136.03(17) . . ?
O2 K2 C65 102.93(14) . . ?
C61 K2 C65 42.74(15) . . ?
C66 K2 C65 24.09(14) . . ?
C25 K2 C65 119.41(15) . . ?
C62 K2 C65 49.30(16) . . ?
O1 K2 C30 80.08(13) . . ?
O2 K2 C30 135.63(14) . . ?
C61 K2 C30 147.28(15) . . ?
C66 K2 C30 143.28(15) . . ?
C25 K2 C30 24.28(14) . . ?
C62 K2 C30 123.95(15) . . ?
C65 K2 C30 119.23(15) . . ?
O1 K2 B1 18.79(14) . . ?
O2 K2 B1 92.78(14) . . ?
C61 K2 B1 151.13(15) . . ?
C66 K2 B1 142.21(16) . . ?
C25 K2 B1 44.97(14) . . ?
C62 K2 B1 164.35(16) . . ?
C65 K2 B1 144.20(17) . . ?
C30 K2 B1 61.33(15) . . ?
O1 K2 C63 174.86(16) . . ?
O2 K2 C63 97.38(15) . . ?
C61 K2 C63 42.37(16) . . ?
C66 K2 C63 49.58(17) . . ?
C25 K2 C63 122.58(16) . . ?
C62 K2 C63 23.96(15) . . ?
C65 K2 C63 41.21(18) . . ?
C30 K2 C63 105.05(16) . . ?
B1 K2 C63 166.35(17) . . ?
O1 K2 C26 70.53(13) . . ?
O2 K2 C26 149.09(14) . . ?
C61 K2 C26 139.47(15) . . ?
C66 K2 C26 115.93(14) . . ?
C25 K2 C26 24.62(14) . . ?
C62 K2 C26 136.58(15) . . ?
C65 K2 C26 96.81(15) . . ?
C30 K2 C26 42.44(13) . . ?
B1 K2 C26 58.27(15) . . ?
C63 K2 C26 113.03(15) . . ?
O1 K2 C64 156.00(16) . . ?
O2 K2 C64 111.81(14) . . ?
C61 K2 C64 49.16(14) . . ?
C66 K2 C64 42.11(16) . . ?
C25 K2 C64 112.32(15) . . ?
C62 K2 C64 42.02(15) . . ?
C65 K2 C64 23.17(16) . . ?
C30 K2 C64 103.20(16) . . ?
B1 K2 C64 153.56(15) . . ?
C63 K2 C64 23.38(17) . . ?
C26 K2 C64 95.59(15) . . ?
B1 O1 K2 121.6(4) . . ?
B1 O1 K1 121.6(4) . . ?
K2 O1 K1 101.26(14) . . ?
B2 O2 K1 121.5(4) . . ?
B2 O2 K2 120.9(4) . . ?
K1 O2 K2 101.44(14) . . ?
O1 B1 N1 128.3(5) . . ?
O1 B1 N2 129.0(6) . . ?
N1 B1 N2 102.6(5) . . ?
O1 B1 K2 39.6(3) . . ?
N1 B1 K2 155.3(4) . . ?
N2 B1 K2 93.0(3) . . ?
O1 B1 K1 40.1(3) . . ?
N1 B1 K1 89.8(3) . . ?
N2 B1 K1 161.8(4) . . ?
K2 B1 K1 71.11(13) . . ?
O2 B2 N4 128.7(5) . . ?
O2 B2 N3 128.0(5) . . ?
N4 B2 N3 103.3(5) . . ?
O2 B2 K1 39.4(3) . . ?
N4 B2 K1 153.1(4) . . ?
N3 B2 K1 92.8(3) . . ?
O2 B2 K2 40.2(3) . . ?
N4 B2 K2 89.6(3) . . ?
N3 B2 K2 162.0(4) . . ?
K1 B2 K2 70.76(13) . . ?
C1 N1 C13 127.6(5) . . ?
C1 N1 B1 108.8(4) . . ?
C13 N1 B1 122.9(5) . . ?
C2 N2 C25 128.1(5) . . ?
C2 N2 B1 108.2(5) . . ?
C25 N2 B1 122.2(4) . . ?
C37 N3 C49 129.0(5) . . ?
C37 N3 B2 107.6(5) . . ?
C49 N3 B2 121.4(5) . . ?
C38 N4 C61 127.7(5) . . ?
C38 N4 B2 108.1(4) . . ?
C61 N4 B2 123.2(5) . . ?
C2 C1 N1 110.0(5) . . ?
C2 C1 C5 111.0(5) . . ?
N1 C1 C5 138.9(5) . . ?
C1 C2 N2 110.3(5) . . ?
C1 C2 C3 109.1(5) . . ?
N2 C2 C3 140.3(6) . . ?
C12 C3 C4 117.4(6) . . ?
C12 C3 C2 138.0(7) . . ?
C4 C3 C2 104.5(5) . . ?
C9 C4 C3 125.2(6) . . ?
C9 C4 C5 123.2(6) . . ?
C3 C4 C5 111.6(5) . . ?
C6 C5 C4 117.9(6) . . ?
C6 C5 C1 138.3(6) . . ?
C4 C5 C1 103.7(5) . . ?
C5 C6 C7 119.7(6) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C8 C7 C6 120.8(7) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C7 C8 C9 122.0(6) . . ?
C7 C8 H8A 119.0 . . ?
C9 C8 H8A 119.0 . . ?
C4 C9 C10 116.0(6) . . ?
C4 C9 C8 116.2(6) . . ?
C10 C9 C8 127.7(6) . . ?
C11 C10 C9 120.0(6) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 123.0(6) . . ?
C10 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C3 C12 C11 118.4(7) . . ?
C3 C12 H12A 120.8 . . ?
C11 C12 H12A 120.8 . . ?
C14 C13 C18 121.2(5) . . ?
C14 C13 N1 119.1(5) . . ?
C18 C13 N1 119.4(5) . . ?
C14 C13 K1 84.1(4) . . ?
C18 C13 K1 77.9(3) . . ?
N1 C13 K1 102.2(3) . . ?
C15 C14 C13 117.1(6) . . ?
C15 C14 C19 121.7(6) . . ?
C13 C14 C19 121.2(5) . . ?
C15 C14 K1 82.5(4) . . ?
C13 C14 K1 71.4(3) . . ?
C19 C14 K1 113.2(5) . . ?
C16 C15 C14 122.5(7) . . ?
C16 C15 K1 79.4(4) . . ?
C14 C15 K1 74.1(4) . . ?
C16 C15 H15A 118.7 . . ?
C14 C15 H15A 118.7 . . ?
K1 C15 H15A 118.7 . . ?
C17 C16 C15 120.0(6) . . ?
C17 C16 K1 74.2(4) . . ?
C15 C16 K1 77.6(4) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
K1 C16 H16A 120.0 . . ?
C16 C17 C18 120.7(6) . . ?
C16 C17 K1 83.1(4) . . ?
C18 C17 K1 71.3(3) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
K1 C17 H17A 119.6 . . ?
C13 C18 C17 118.6(6) . . ?
C13 C18 C22 121.4(5) . . ?
C17 C18 C22 120.0(6) . . ?
C13 C18 K1 76.7(3) . . ?
C17 C18 K1 84.2(4) . . ?
C22 C18 K1 106.6(4) . . ?
C14 C19 C20 113.0(8) . . ?
C14 C19 C21 111.3(6) . . ?
C20 C19 C21 108.8(8) . . ?
C14 C19 H19A 107.8 . . ?
C20 C19 H19A 107.8 . . ?
C21 C19 H19A 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 112.1(6) . . ?
C18 C22 C24 112.7(6) . . ?
C23 C22 C24 109.3(6) . . ?
C18 C22 H22A 107.5 . . ?
C23 C22 H22A 107.5 . . ?
C24 C22 H22A 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 N2 120.9(5) . . ?
C30 C25 C26 119.8(5) . . ?
N2 C25 C26 118.7(5) . . ?
C30 C25 K2 81.5(3) . . ?
N2 C25 K2 99.2(3) . . ?
C26 C25 K2 82.0(3) . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 C31 119.9(5) . . ?
C25 C26 C31 120.2(5) . . ?
C27 C26 K2 84.5(3) . . ?
C25 C26 K2 73.4(3) . . ?
C31 C26 K2 114.4(3) . . ?
C26 C27 C28 120.5(6) . . ?
C26 C27 K2 72.7(3) . . ?
C28 C27 K2 81.3(3) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
K2 C27 H27A 119.7 . . ?
C29 C28 C27 119.3(6) . . ?
C29 C28 H28A 120.4 . . ?
C27 C28 H28A 120.4 . . ?
C28 C29 C30 121.1(6) . . ?
C28 C29 K2 81.3(4) . . ?
C30 C29 K2 71.7(3) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
K2 C29 H29A 118.2 . . ?
C29 C30 C25 119.3(5) . . ?
C29 C30 C34 118.5(5) . . ?
C25 C30 C34 122.1(5) . . ?
C29 C30 K2 85.1(4) . . ?
C25 C30 K2 74.2(3) . . ?
C34 C30 K2 109.5(3) . . ?
C33 C31 C32 114.2(6) . . ?
C33 C31 C26 112.9(6) . . ?
C32 C31 C26 110.3(5) . . ?
C33 C31 H31A 106.3 . . ?
C32 C31 H31A 106.3 . . ?
C26 C31 H31A 106.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 111.9(5) . . ?
C30 C34 C35 110.3(5) . . ?
C36 C34 C35 111.3(6) . . ?
C30 C34 H34A 107.7 . . ?
C36 C34 H34A 107.7 . . ?
C35 C34 H34A 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N3 110.1(5) . . ?
C38 C37 C41 109.3(5) . . ?
N3 C37 C41 140.2(6) . . ?
C37 C38 N4 110.9(5) . . ?
C37 C38 C39 110.5(5) . . ?
N4 C38 C39 138.3(6) . . ?
C48 C39 C40 118.8(6) . . ?
C48 C39 C38 137.0(6) . . ?
C40 C39 C38 104.2(5) . . ?
C45 C40 C39 125.2(7) . . ?
C45 C40 C41 123.3(6) . . ?
C39 C40 C41 111.4(5) . . ?
C42 C41 C40 118.7(6) . . ?
C42 C41 C37 136.7(7) . . ?
C40 C41 C37 104.6(5) . . ?
C41 C42 C43 117.8(7) . . ?
C41 C42 H42A 121.1 . . ?
C43 C42 H42A 121.1 . . ?
C44 C43 C42 123.3(7) . . ?
C44 C43 H43A 118.4 . . ?
C42 C43 H43A 118.4 . . ?
C43 C44 C45 119.4(7) . . ?
C43 C44 H44A 120.3 . . ?
C45 C44 H44A 120.3 . . ?
C40 C45 C46 115.7(7) . . ?
C40 C45 C44 117.4(8) . . ?
C46 C45 C44 126.9(7) . . ?
C47 C46 C45 119.7(7) . . ?
C47 C46 H46A 120.2 . . ?
C45 C46 H46A 120.2 . . ?
C46 C47 C48 123.5(7) . . ?
C46 C47 H47A 118.2 . . ?
C48 C47 H47A 118.2 . . ?
C39 C48 C47 117.0(6) . . ?
C39 C48 H48A 121.5 . . ?
C47 C48 H48A 121.5 . . ?
C50 C49 C54 120.7(5) . . ?
C50 C49 N3 121.3(5) . . ?
C54 C49 N3 117.8(5) . . ?
C50 C49 K1 81.5(3) . . ?
C54 C49 K1 83.8(3) . . ?
N3 C49 K1 99.9(3) . . ?
C51 C50 C49 119.0(6) . . ?
C51 C50 C55 119.1(5) . . ?
C49 C50 C55 121.8(6) . . ?
C51 C50 K1 85.5(4) . . ?
C49 C50 K1 74.5(3) . . ?
C55 C50 K1 108.7(3) . . ?
C52 C51 C50 121.9(6) . . ?
C52 C51 K1 82.1(4) . . ?
C50 C51 K1 71.6(4) . . ?
C52 C51 H51A 119.0 . . ?
C50 C51 H51A 119.0 . . ?
K1 C51 H51A 119.0 . . ?
C51 C52 C53 118.2(6) . . ?
C51 C52 H52A 120.9 . . ?
C53 C52 H52A 120.9 . . ?
C54 C53 C52 122.4(7) . . ?
C54 C53 K1 73.8(3) . . ?
C52 C53 K1 81.6(4) . . ?
C54 C53 H53A 118.8 . . ?
C52 C53 H53A 118.8 . . ?
K1 C53 H53A 116.2 . . ?
C53 C54 C49 117.5(5) . . ?
C53 C54 C58 121.6(6) . . ?
C49 C54 C58 120.8(5) . . ?
C53 C54 K1 83.4(4) . . ?
C49 C54 K1 71.9(3) . . ?
C58 C54 K1 115.6(4) . . ?
C57 C55 C56 110.7(6) . . ?
C57 C55 C50 111.2(5) . . ?
C56 C55 C50 109.8(6) . . ?
C57 C55 H55A 108.3 . . ?
C56 C55 H55A 108.3 . . ?
C50 C55 H55A 108.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C58 C54 109.5(5) . . ?
C60 C58 C59 104.4(6) . . ?
C54 C58 C59 113.8(6) . . ?
C60 C58 H58A 109.7 . . ?
C54 C58 H58A 109.7 . . ?
C59 C58 H58A 109.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 121.3(5) . . ?
C62 C61 N4 119.3(5) . . ?
C66 C61 N4 118.9(5) . . ?
C62 C61 K2 81.5(4) . . ?
C66 C61 K2 79.5(3) . . ?
N4 C61 K2 102.2(3) . . ?
C61 C62 C63 118.6(6) . . ?
C61 C62 C67 120.8(5) . . ?
C63 C62 C67 120.6(6) . . ?
C61 C62 K2 73.8(3) . . ?
C63 C62 K2 82.4(4) . . ?
C67 C62 K2 112.9(5) . . ?
C64 C63 C62 120.9(7) . . ?
C64 C63 K2 80.0(4) . . ?
C62 C63 K2 73.7(4) . . ?
C64 C63 H63A 119.5 . . ?
C62 C63 H63A 119.5 . . ?
K2 C63 H63A 119.5 . . ?
C65 C64 C63 119.6(6) . . ?
C65 C64 K2 75.4(4) . . ?
C63 C64 K2 76.6(4) . . ?
C65 C64 H64A 120.2 . . ?
C63 C64 H64A 120.2 . . ?
K2 C64 H64A 120.2 . . ?
C64 C65 C66 122.1(6) . . ?
C64 C65 K2 81.4(4) . . ?
C66 C65 K2 73.3(3) . . ?
C64 C65 H65A 118.9 . . ?
C66 C65 H65A 118.9 . . ?
K2 C65 H65A 118.9 . . ?
C65 C66 C61 117.4(6) . . ?
C65 C66 C70 120.8(5) . . ?
C61 C66 C70 121.7(5) . . ?
C65 C66 K2 82.7(3) . . ?
C61 C66 K2 75.1(3) . . ?
C70 C66 K2 108.0(4) . . ?
C68 C67 C62 111.2(8) . . ?
C68 C67 C69 114.6(9) . . ?
C62 C67 C69 109.9(7) . . ?
C68 C67 H67A 106.9 . . ?
C62 C67 H67A 106.9 . . ?
C69 C67 H67A 106.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 C72 111.5(6) . . ?
C66 C70 C71 112.3(6) . . ?
C72 C70 C71 109.2(6) . . ?
C66 C70 H70A 107.9 . . ?
C72 C70 H70A 107.9 . . ?
C71 C70 H70A 107.9 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 121.9(16) . . ?
C6S C1S C7S 117.9(16) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C1S C6S H6SA 120.0 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C2Q C1Q C6Q 120.0 . . ?
C2Q C1Q C7Q 114.6(16) . . ?
C6Q C1Q C7Q 124.3(16) . . ?
C1Q C2Q C3Q 120.0 . . ?
C1Q C2Q H2QA 120.0 . . ?
C3Q C2Q H2QA 120.0 . . ?
C4Q C3Q C2Q 120.0 . . ?
C4Q C3Q H3QA 120.0 . . ?
C2Q C3Q H3QA 120.0 . . ?
C5Q C4Q C3Q 120.0 . . ?
C5Q C4Q H4QA 120.0 . . ?
C3Q C4Q H4QA 120.0 . . ?
C4Q C5Q C6Q 120.0 . . ?
C4Q C5Q H5QA 120.0 . . ?
C6Q C5Q H5QA 120.0 . . ?
C5Q C6Q C1Q 120.0 . . ?
C5Q C6Q H6QA 120.0 . . ?
C1Q C6Q H6QA 120.0 . . ?
C1Q C7Q H7QA 109.5 . . ?
C1Q C7Q H7QB 109.5 . . ?
H7QA C7Q H7QB 109.5 . . ?
C1Q C7Q H7QC 109.5 . . ?
H7QA C7Q H7QC 109.5 . . ?
H7QB C7Q H7QC 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 O2 2.536(4) . ?
K1 O1 2.619(4) . ?
K1 C13 3.209(6) . ?
K1 C18 3.224(6) . ?
K1 C49 3.269(6) . ?
K1 C50 3.356(6) . ?
K1 C14 3.367(7) . ?
K1 C17 3.387(7) . ?
K1 B2 3.408(7) . ?
K1 C54 3.419(6) . ?
K1 B1 3.465(6) . ?
K1 C15 3.472(8) . ?
K2 O1 2.533(4) . ?
K2 O2 2.609(4) . ?
K2 C61 3.187(5) . ?
K2 C66 3.243(6) . ?
K2 C25 3.276(6) . ?
K2 C62 3.282(7) . ?
K2 C65 3.359(6) . ?
K2 C30 3.368(6) . ?
K2 B1 3.383(7) . ?
K2 C63 3.389(8) . ?
K2 C26 3.385(5) . ?
K2 C64 3.431(7) . ?
O1 B1 1.279(8) . ?
O2 B2 1.310(8) . ?
B1 N1 1.494(8) . ?
B1 N2 1.497(8) . ?
B2 N4 1.465(8) . ?
B2 N3 1.502(8) . ?
N1 C1 1.394(7) . ?
N1 C13 1.410(7) . ?
N2 C2 1.401(7) . ?
N2 C25 1.414(7) . ?
N3 C37 1.387(8) . ?
N3 C49 1.439(7) . ?
N4 C38 1.387(7) . ?
N4 C61 1.427(7) . ?
C1 C2 1.372(8) . ?
C1 C5 1.451(8) . ?
C2 C3 1.465(8) . ?
C3 C12 1.351(9) . ?
C3 C4 1.426(9) . ?
C4 C9 1.389(8) . ?
C4 C5 1.442(8) . ?
C5 C6 1.357(9) . ?
C6 C7 1.446(9) . ?
C6 H6A 0.9500 . ?
C7 C8 1.347(10) . ?
C7 H7A 0.9500 . ?
C8 C9 1.420(10) . ?
C8 H8A 0.9500 . ?
C9 C10 1.405(10) . ?
C10 C11 1.359(11) . ?
C10 H10A 0.9500 . ?
C11 C12 1.444(10) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.404(9) . ?
C13 C18 1.411(8) . ?
C14 C15 1.391(9) . ?
C14 C19 1.490(9) . ?
C15 C16 1.387(10) . ?
C15 H15A 1.0000 . ?
C16 C17 1.356(10) . ?
C16 H16A 1.0000 . ?
C17 C18 1.409(8) . ?
C17 H17A 1.0000 . ?
C18 C22 1.512(9) . ?
C19 C20 1.506(13) . ?
C19 C21 1.526(13) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.528(10) . ?
C22 C24 1.546(9) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.400(8) . ?
C25 C26 1.424(8) . ?
C26 C27 1.373(8) . ?
C26 C31 1.525(8) . ?
C27 C28 1.411(9) . ?
C27 H27A 1.0000 . ?
C28 C29 1.395(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.394(9) . ?
C29 H29A 0.9500 . ?
C30 C34 1.521(8) . ?
C31 C33 1.473(10) . ?
C31 C32 1.523(9) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.530(9) . ?
C34 C35 1.535(9) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.355(8) . ?
C37 C41 1.462(8) . ?
C38 C39 1.465(8) . ?
C39 C48 1.377(9) . ?
C39 C40 1.416(9) . ?
C40 C45 1.371(9) . ?
C40 C41 1.429(10) . ?
C41 C42 1.390(8) . ?
C42 C43 1.415(11) . ?
C42 H42A 0.9500 . ?
C43 C44 1.371(12) . ?
C43 H43A 0.9500 . ?
C44 C45 1.429(11) . ?
C44 H44A 0.9500 . ?
C45 C46 1.437(11) . ?
C46 C47 1.368(11) . ?
C46 H46A 0.9500 . ?
C47 C48 1.434(9) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C50 1.384(8) . ?
C49 C54 1.413(9) . ?
C50 C51 1.377(9) . ?
C50 C55 1.548(9) . ?
C51 C52 1.373(10) . ?
C51 H51A 1.0000 . ?
C52 C53 1.386(9) . ?
C52 H52A 0.9500 . ?
C53 C54 1.378(9) . ?
C53 H53A 0.9500 . ?
C54 C58 1.507(8) . ?
C55 C57 1.512(10) . ?
C55 C56 1.518(9) . ?
C55 H55A 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.491(9) . ?
C58 C59 1.575(11) . ?
C58 H58A 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.384(8) . ?
C61 C66 1.415(8) . ?
C62 C63 1.388(9) . ?
C62 C67 1.519(9) . ?
C63 C64 1.383(10) . ?
C63 H63A 1.0000 . ?
C64 C65 1.365(10) . ?
C64 H64A 1.0000 . ?
C65 C66 1.382(8) . ?
C65 H65A 1.0000 . ?
C66 C70 1.490(9) . ?
C67 C68 1.500(14) . ?
C67 C69 1.581(13) . ?
C67 H67A 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C72 1.519(10) . ?
C70 C71 1.522(10) . ?
C70 H70A 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.526(12) . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C1Q C2Q 1.3900 . ?
C1Q C6Q 1.3900 . ?
C1Q C7Q 1.523(12) . ?
C2Q C3Q 1.3900 . ?
C2Q H2QA 0.9500 . ?
C3Q C4Q 1.3900 . ?
C3Q H3QA 0.9500 . ?
C4Q C5Q 1.3900 . ?
C4Q H4QA 0.9500 . ?
C5Q C6Q 1.3900 . ?
C5Q H5QA 0.9500 . ?
C6Q H6QA 0.9500 . ?
C7Q H7QA 0.9800 . ?
C7Q H7QB 0.9800 . ?
C7Q H7QC 0.9800 . ?
