#------------------------------------------------------------------------------
#$Date: 2022-10-14 00:56:59 +0300 (Fri, 14 Oct 2022) $
#$Revision: 278567 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/08/7130855.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_7130855
loop_
_publ_author_name
'Mondal, Rahul'
'Yuvaraj, K.'
'Rajeshkumar, Thayalan'
'Maron, Laurent'
'Jones, Cameron'
_publ_section_title
;
 Reductive Activation of N2 using a Calcium/Potassium Bimetallic System
 Supported by an Extremely Bulky Diamide Ligand
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04841H
_journal_year                    2022
_chemical_formula_sum            'C78.5 H104 K2 N2 O'
_chemical_formula_weight         1169.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2czz5j
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-08-31 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                113.431(3)
_cell_angle_beta                 99.719(2)
_cell_angle_gamma                97.872(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7093(3)
_cell_length_b                   17.6574(5)
_cell_length_c                   18.1074(4)
_cell_measurement_reflns_used    30686
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      79.7300
_cell_measurement_theta_min      3.5850
_cell_volume                     3580.15(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64002
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.999
_diffrn_reflns_theta_min         6.570
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.485
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_description       block
_exptl_crystal_F_000             1270
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.564
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         13038
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0870
_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)+(0.1663P)²+3.0871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2407
_refine_ls_wR_factor_ref         0.2468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11651
_reflns_number_total             13038
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04841h2.cif
_cod_data_source_block           Cj1548
_cod_original_cell_volume        3580.14(17)
_cod_original_formula_sum        'C78.50 H104 K2 N2 O'
_cod_database_code               7130855
_shelx_shelxl_version_number     2016/6
_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   0.830
_shelx_estimated_absorpt_t_max   0.878
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.72349(5) 0.65597(4) 0.67589(4) 0.03234(18) Uani 1 1 d . . . . .
O1 O 0.92575(14) 0.73282(11) 0.76922(11) 0.0260(4) Uani 1 1 d . . . . .
N1 N 0.77862(17) 0.69591(15) 0.84336(14) 0.0278(5) Uani 1 1 d . . . . .
C1 C 0.9669(2) 0.72054(17) 0.83924(16) 0.0271(5) Uani 1 1 d . . . . .
K2 K 0.82907(5) 0.85923(4) 0.85288(4) 0.03071(18) Uani 1 1 d . . . . .
N2 N 0.82674(18) 0.80884(14) 0.68674(14) 0.0280(5) Uani 1 1 d . . . . .
C2 C 0.8849(2) 0.69788(18) 0.87584(17) 0.0295(6) Uani 1 1 d . . . . .
C3 C 0.9243(2) 0.6808(2) 0.9437(2) 0.0421(7) Uani 1 1 d . . . . .
H3 H 0.873325 0.664922 0.970660 0.051 Uiso 1 1 calc R U . . .
C4 C 1.0353(3) 0.6864(3) 0.9730(2) 0.0517(9) Uani 1 1 d . . . . .
C5 C 1.1114(2) 0.7106(2) 0.9353(2) 0.0447(8) Uani 1 1 d . . . . .
H5 H 1.187085 0.715443 0.955906 0.054 Uiso 1 1 calc R U . . .
C6 C 1.0776(2) 0.72813(19) 0.86668(18) 0.0327(6) Uani 1 1 d . . . . .
C7 C 1.1548(2) 0.7485(2) 0.8174(2) 0.0368(6) Uani 1 1 d . . . . .
C8 C 1.1078(2) 0.80088(19) 0.77588(17) 0.0318(6) Uani 1 1 d . . . . .
C9 C 1.1715(2) 0.8555(2) 0.7537(2) 0.0416(7) Uani 1 1 d . . . . .
H9 H 1.249184 0.866555 0.770328 0.050 Uiso 1 1 calc R U . . .
C10 C 1.1225(3) 0.8937(2) 0.7077(2) 0.0434(7) Uani 1 1 d . . . . .
C11 C 1.0084(2) 0.87906(19) 0.68425(19) 0.0366(6) Uani 1 1 d . . . . .
H11 H 0.976292 0.905969 0.652941 0.044 Uiso 1 1 calc R U . . .
C12 C 0.9393(2) 0.82558(17) 0.70560(17) 0.0292(6) Uani 1 1 d . . . . .
C13 C 0.9953(2) 0.78854(17) 0.75205(16) 0.0273(5) Uani 1 1 d . . . . .
C14 C 1.0705(3) 0.6616(4) 1.0434(3) 0.0740(14) Uani 1 1 d D . . . .
H14A H 1.016423 0.671922 1.077709 0.089 Uiso 1 1 calc R U . . .
H14B H 1.066872 0.599891 1.018747 0.089 Uiso 1 1 calc R U . . .
C15 C 1.1800(5) 0.7050(5) 1.0985(4) 0.113(2) Uani 1 1 d D U . . .
H15A H 1.235396 0.690885 1.066684 0.169 Uiso 1 1 calc R U . . .
H15B H 1.191704 0.686732 1.143169 0.169 Uiso 1 1 calc R U . . .
H15C H 1.186052 0.766355 1.122437 0.169 Uiso 1 1 calc R U . . .
C16 C 1.1599(4) 0.6643(3) 0.7477(3) 0.0580(10) Uani 1 1 d . . . . .
H16A H 1.189372 0.628748 0.772194 0.087 Uiso 1 1 calc R U . . .
H16B H 1.207403 0.675676 0.714240 0.087 Uiso 1 1 calc R U . . .
H16C H 1.085992 0.634771 0.712350 0.087 Uiso 1 1 calc R U . . .
C17 C 1.2697(3) 0.7944(3) 0.8735(3) 0.0595(11) Uani 1 1 d . . . . .
H17A H 1.265091 0.844771 0.921183 0.089 Uiso 1 1 calc R U . . .
H17B H 1.315964 0.811516 0.842105 0.089 Uiso 1 1 calc R U . . .
H17C H 1.301722 0.756341 0.893161 0.089 Uiso 1 1 calc R U . . .
C18 C 1.1930(3) 0.9476(3) 0.6786(3) 0.0571(10) Uani 1 1 d . . . . .
H18A H 1.249604 0.991504 0.726888 0.069 Uiso 1 1 calc R U . . .
H18B H 1.146649 0.976646 0.654189 0.069 Uiso 1 1 calc R U . . .
C19 C 1.2485(4) 0.8946(4) 0.6143(4) 0.0889(17) Uani 1 1 d . . . . .
H19A H 1.193042 0.857120 0.562954 0.133 Uiso 1 1 calc R U . . .
H19B H 1.287193 0.860370 0.635748 0.133 Uiso 1 1 calc R U . . .
H19C H 1.300922 0.932061 0.602875 0.133 Uiso 1 1 calc R U . . .
C20 C 0.6948(2) 0.64523(18) 0.85700(17) 0.0283(5) Uani 1 1 d . . . . .
C21 C 0.6741(2) 0.55610(19) 0.81793(18) 0.0321(6) Uani 1 1 d . . . . .
C22 C 0.5822(2) 0.50831(19) 0.8244(2) 0.0367(6) Uani 1 1 d . . . . .
H22 H 0.569678 0.448280 0.798160 0.044 Uiso 1 1 calc R U . . .
C23 C 0.5082(2) 0.5450(2) 0.8678(2) 0.0367(6) Uani 1 1 d . . . . .
C24 C 0.5304(2) 0.6329(2) 0.90681(19) 0.0347(6) Uani 1 1 d . . . . .
H24 H 0.480595 0.659593 0.936236 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6232(2) 0.68376(19) 0.90448(17) 0.0302(6) Uani 1 1 d . . . . .
C26 C 0.7507(2) 0.51027(19) 0.76964(19) 0.0340(6) Uani 1 1 d . . . . .
H26 H 0.808081 0.554455 0.768718 0.041 Uiso 1 1 calc R U . . .
C27 C 0.6936(3) 0.45014(19) 0.6795(2) 0.0396(7) Uani 1 1 d . . . . .
H27A H 0.660647 0.482489 0.651647 0.047 Uiso 1 1 calc R U . . .
H27B H 0.633698 0.407019 0.678162 0.047 Uiso 1 1 calc R U . . .
C28 C 0.7730(3) 0.4056(2) 0.6320(2) 0.0487(8) Uani 1 1 d . . . . .
H28A H 0.731930 0.364239 0.575258 0.058 Uiso 1 1 calc R U . . .
H28B H 0.827746 0.447937 0.627243 0.058 Uiso 1 1 calc R U . . .
C29 C 0.8319(4) 0.3597(3) 0.6763(3) 0.0636(11) Uani 1 1 d . . . . .
H29A H 0.778019 0.312810 0.675098 0.076 Uiso 1 1 calc R U . . .
H29B H 0.886224 0.334860 0.646478 0.076 Uiso 1 1 calc R U . . .
C30 C 0.8894(3) 0.4193(3) 0.7653(3) 0.0601(11) Uani 1 1 d . . . . .
H30A H 0.948716 0.462644 0.766292 0.072 Uiso 1 1 calc R U . . .
H30B H 0.923235 0.387115 0.793007 0.072 Uiso 1 1 calc R U . . .
C31 C 0.8101(3) 0.4631(2) 0.8128(2) 0.0475(8) Uani 1 1 d . . . . .
H31A H 0.851044 0.503793 0.869875 0.057 Uiso 1 1 calc R U . . .
H31B H 0.755333 0.420230 0.816971 0.057 Uiso 1 1 calc R U . . .
C32 C 0.4078(3) 0.4895(2) 0.8700(2) 0.0422(7) Uani 1 1 d . . . . .
H32 H 0.429279 0.436386 0.867729 0.051 Uiso 1 1 calc R U . . .
C33 C 0.3145(3) 0.4631(3) 0.7928(2) 0.0559(9) Uani 1 1 d . . . . .
H33A H 0.292256 0.514308 0.791643 0.067 Uiso 1 1 calc R U . . .
H33B H 0.341156 0.435290 0.742448 0.067 Uiso 1 1 calc R U . . .
C34 C 0.2152(3) 0.4026(3) 0.7911(3) 0.0680(12) Uani 1 1 d . . . . .
H34A H 0.154408 0.392281 0.743682 0.082 Uiso 1 1 calc R U . . .
H34B H 0.234060 0.347712 0.782721 0.082 Uiso 1 1 calc R U . . .
C35 C 0.1772(3) 0.4377(3) 0.8712(3) 0.0665(11) Uani 1 1 d . . . . .
H35A H 0.117498 0.394350 0.869739 0.080 Uiso 1 1 calc R U . . .
H35B H 0.147495 0.487864 0.875308 0.080 Uiso 1 1 calc R U . . .
C36 C 0.2705(3) 0.4629(3) 0.9475(3) 0.0662(11) Uani 1 1 d . . . . .
H36A H 0.295164 0.411828 0.946692 0.079 Uiso 1 1 calc R U . . .
H36B H 0.244288 0.488684 0.998390 0.079 Uiso 1 1 calc R U . . .
C37 C 0.3670(3) 0.5265(3) 0.9484(2) 0.0537(9) Uani 1 1 d . . . . .
H37A H 0.343269 0.578930 0.952695 0.064 Uiso 1 1 calc R U . . .
H37B H 0.427455 0.541556 0.997571 0.064 Uiso 1 1 calc R U . . .
C38 C 0.6482(2) 0.77860(18) 0.95349(17) 0.0302(6) Uani 1 1 d . . . . .
H38 H 0.728770 0.799699 0.963222 0.036 Uiso 1 1 calc R U . . .
C39 C 0.6225(3) 0.8069(2) 1.03895(19) 0.0415(7) Uani 1 1 d . . . . .
H39A H 0.543388 0.785983 1.031643 0.050 Uiso 1 1 calc R U . . .
H39B H 0.663791 0.781558 1.070952 0.050 Uiso 1 1 calc R U . . .
C40 C 0.6526(3) 0.9033(2) 1.0878(2) 0.0467(8) Uani 1 1 d . . . . .
H40A H 0.632010 0.919147 1.141439 0.056 Uiso 1 1 calc R U . . .
H40B H 0.732761 0.923908 1.099657 0.056 Uiso 1 1 calc R U . . .
C41 C 0.5944(3) 0.9448(2) 1.0396(2) 0.0474(8) Uani 1 1 d . . . . .
H41A H 0.617759 1.007103 1.071372 0.057 Uiso 1 1 calc R U . . .
H41B H 0.514398 0.928257 1.032284 0.057 Uiso 1 1 calc R U . . .
C42 C 0.6196(3) 0.9190(2) 0.9554(2) 0.0430(7) Uani 1 1 d . . . . .
H42A H 0.698553 0.940479 0.962635 0.052 Uiso 1 1 calc R U . . .
H42B H 0.577458 0.944498 0.924033 0.052 Uiso 1 1 calc R U . . .
C43 C 0.5899(2) 0.8223(2) 0.90632(19) 0.0355(6) Uani 1 1 d . . . . .
H43A H 0.519255 0.792359 0.863268 0.043 Uiso 1 1 calc R U . . .
C44 C 0.7743(2) 0.81456(17) 0.61483(17) 0.0276(5) Uani 1 1 d . . . . .
C45 C 0.6998(2) 0.86774(18) 0.61824(18) 0.0318(6) Uani 1 1 d . . . . .
C46 C 0.6472(2) 0.87082(19) 0.54595(19) 0.0345(6) Uani 1 1 d . . . . .
H46 H 0.598018 0.907377 0.549699 0.041 Uiso 1 1 calc R U . . .
C47 C 0.6635(2) 0.82289(18) 0.46862(18) 0.0334(6) Uani 1 1 d . . . . .
C48 C 0.7326(2) 0.76752(18) 0.46510(18) 0.0322(6) Uani 1 1 d . . . . .
H48 H 0.743263 0.732493 0.412655 0.039 Uiso 1 1 calc R U . . .
C49 C 0.7864(2) 0.76141(17) 0.53514(17) 0.0293(6) Uani 1 1 d . . . . .
C50 C 0.6756(3) 0.91956(19) 0.70071(18) 0.0360(6) Uani 1 1 d . . . . .
H50 H 0.671260 0.882589 0.730484 0.043 Uiso 1 1 calc R U . . .
C51 C 0.5656(3) 0.9462(3) 0.6926(2) 0.0476(8) Uani 1 1 d . . . . .
H51A H 0.567182 0.984356 0.664727 0.057 Uiso 1 1 calc R U . . .
H51B H 0.505941 0.895344 0.657777 0.057 Uiso 1 1 calc R U . . .
C52 C 0.5426(3) 0.9912(3) 0.7772(2) 0.0586(10) Uani 1 1 d . . . . .
H52A H 0.471736 1.008051 0.770388 0.070 Uiso 1 1 calc R U . . .
H52B H 0.537250 0.952186 0.804078 0.070 Uiso 1 1 calc R U . . .
C53 C 0.6335(4) 1.0691(3) 0.8317(3) 0.0651(12) Uani 1 1 d . . . . .
H53A H 0.619101 1.096457 0.887287 0.078 Uiso 1 1 calc R U . . .
H53B H 0.634178 1.110215 0.807106 0.078 Uiso 1 1 calc R U . . .
C54 C 0.7465(4) 1.0463(2) 0.8407(2) 0.0532(9) Uani 1 1 d . . . . .
H54A H 0.804439 1.098812 0.872657 0.064 Uiso 1 1 calc R U . . .
H54B H 0.749186 1.011292 0.871975 0.064 Uiso 1 1 calc R U . . .
C55 C 0.7684(3) 0.9976(2) 0.7561(2) 0.0443(7) Uani 1 1 d . . . . .
H55A H 0.838110 0.979463 0.763811 0.053 Uiso 1 1 calc R U . . .
H55B H 0.776241 1.035519 0.728181 0.053 Uiso 1 1 calc R U . . .
C56 C 0.6036(3) 0.82821(19) 0.39175(19) 0.0356(6) Uani 1 1 d . . . . .
H56 H 0.575942 0.881419 0.411108 0.043 Uiso 1 1 calc R U . . .
C57 C 0.6761(3) 0.8346(3) 0.3356(2) 0.0565(9) Uani 1 1 d . . . . .
H57A H 0.709021 0.784583 0.318007 0.068 Uiso 1 1 calc R U . . .
H57B H 0.736337 0.885777 0.366706 0.068 Uiso 1 1 calc R U . . .
C58 C 0.6118(4) 0.8395(3) 0.2586(3) 0.0610(10) Uani 1 1 d . . . . .
H58A H 0.586358 0.893069 0.275755 0.073 Uiso 1 1 calc R U . . .
H58B H 0.660700 0.839785 0.221502 0.073 Uiso 1 1 calc R U . . .
C59 C 0.5142(4) 0.7656(3) 0.2117(2) 0.0636(12) Uani 1 1 d . . . . .
H59A H 0.472077 0.772386 0.164366 0.076 Uiso 1 1 calc R U . . .
H59B H 0.539786 0.712349 0.189330 0.076 Uiso 1 1 calc R U . . .
C60 C 0.4418(4) 0.7605(4) 0.2672(3) 0.0784(15) Uani 1 1 d . . . . .
H60A H 0.381007 0.709668 0.236183 0.094 Uiso 1 1 calc R U . . .
H60B H 0.409624 0.810922 0.284347 0.094 Uiso 1 1 calc R U . . .
C61 C 0.5047(3) 0.7557(3) 0.3445(3) 0.0663(12) Uani 1 1 d . . . . .
H61A H 0.455222 0.756424 0.381421 0.080 Uiso 1 1 calc R U . . .
H61B H 0.528646 0.701517 0.327675 0.080 Uiso 1 1 calc R U . . .
C62 C 0.8516(2) 0.69327(18) 0.52446(17) 0.0295(6) Uani 1 1 d . . . . .
H62 H 0.877686 0.695107 0.580562 0.035 Uiso 1 1 calc R U . . .
C63 C 0.9533(3) 0.7067(2) 0.4922(2) 0.0402(7) Uani 1 1 d . . . . .
H63A H 0.930855 0.704490 0.436205 0.048 Uiso 1 1 calc R U . . .
H63B H 1.001057 0.763171 0.529538 0.048 Uiso 1 1 calc R U . . .
C64 C 1.0166(3) 0.6381(3) 0.4882(2) 0.0508(9) Uani 1 1 d . . . . .
H64A H 1.082111 0.647344 0.467368 0.061 Uiso 1 1 calc R U . . .
H64B H 1.041726 0.642012 0.544706 0.061 Uiso 1 1 calc R U . . .
C65 C 0.9463(3) 0.5517(3) 0.4323(2) 0.0545(9) Uani 1 1 d . . . . .
H65A H 0.988515 0.508477 0.431757 0.065 Uiso 1 1 calc R U . . .
H65B H 0.925810 0.546567 0.374973 0.065 Uiso 1 1 calc R U . . .
C66 C 0.8421(3) 0.5351(2) 0.4607(2) 0.0474(8) Uani 1 1 d . . . . .
H66A H 0.862069 0.533119 0.515069 0.057 Uiso 1 1 calc R U . . .
H66B H 0.794932 0.479506 0.420154 0.057 Uiso 1 1 calc R U . . .
C67 C 0.7787(2) 0.60472(19) 0.4685(2) 0.0372(6) Uani 1 1 d . . . . .
H67A H 0.715708 0.595528 0.491902 0.045 Uiso 1 1 calc R U . . .
H67B H 0.749646 0.601170 0.412682 0.045 Uiso 1 1 calc R U . . .
C68 C 0.4732(2) 0.5426(2) 0.6081(2) 0.0400(7) Uani 1 1 d . . . . .
H68 H 0.466959 0.492578 0.616591 0.048 Uiso 1 1 calc R U . . .
C69 C 0.4935(2) 0.54021(18) 0.53356(18) 0.0345(6) Uani 1 1 d . . . . .
C70 C 0.5024(2) 0.6153(2) 0.5236(2) 0.0413(7) Uani 1 1 d . . . . .
H70 H 0.516758 0.615560 0.473829 0.050 Uiso 1 1 calc R U . . .
C71 C 0.4907(3) 0.6894(2) 0.5854(2) 0.0498(8) Uani 1 1 d . . . . .
H71 H 0.496503 0.739727 0.577416 0.060 Uiso 1 1 calc R U . . .
C72 C 0.4705(3) 0.6903(2) 0.6585(2) 0.0517(9) Uani 1 1 d . . . . .
H72 H 0.462398 0.740973 0.700578 0.062 Uiso 1 1 calc R U . . .
C73 C 0.4622(3) 0.6171(2) 0.6700(2) 0.0479(8) Uani 1 1 d . . . . .
H73 H 0.448933 0.617663 0.720237 0.058 Uiso 1 1 calc R U . . .
C74 C 1.0172(3) 1.0441(3) 0.9536(2) 0.0609(11) Uani 1 1 d . . . . .
H74 H 1.028705 1.074796 0.921859 0.073 Uiso 1 1 calc R U . . .
C75 C 1.0661(3) 0.9774(3) 0.9453(2) 0.0593(11) Uani 1 1 d . . . . .
H75 H 1.111534 0.961905 0.907573 0.071 Uiso 1 1 calc R U . . .
C76 C 1.0495(3) 0.9337(3) 0.9910(3) 0.0613(11) Uani 1 1 d . . . . .
H76 H 1.083496 0.887619 0.985217 0.074 Uiso 1 1 calc R U . . .
C77 C 1.0881(10) 1.1686(8) 0.8062(8) 0.095(3) Uiso 0.5 1 d D . P . .
H77A H 1.086980 1.108339 0.788766 0.143 Uiso 0.5 1 calc R U P . .
H77B H 1.071427 1.192210 0.860671 0.143 Uiso 0.5 1 calc R U P . .
H77C H 1.160878 1.198721 0.809683 0.143 Uiso 0.5 1 calc R U P . .
C78 C 1.0031(12) 1.1789(9) 0.7433(7) 0.113(4) Uiso 0.5 1 d D . P . .
H78A H 0.933053 1.178768 0.760362 0.136 Uiso 0.5 1 calc R U P . .
H78B H 1.027516 1.234160 0.742498 0.136 Uiso 0.5 1 calc R U P . .
C79 C 0.9849(12) 1.1097(9) 0.6582(7) 0.118(5) Uiso 0.5 1 d D . P . .
H79A H 0.958730 1.054257 0.658296 0.141 Uiso 0.5 1 calc R U P . .
H79B H 1.054815 1.109045 0.640987 0.141 Uiso 0.5 1 calc R U P . .
C80 C 0.9012(11) 1.1234(11) 0.5978(10) 0.122(5) Uiso 0.5 1 d D . P . .
H80A H 0.911097 1.090033 0.541753 0.147 Uiso 0.5 1 calc R U P . .
H80B H 0.922372 1.183793 0.609077 0.147 Uiso 0.5 1 calc R U P . .
C81 C 0.7786(12) 1.1041(13) 0.5917(13) 0.150(7) Uiso 0.5 1 d D . P . .
H81A H 0.754832 1.045869 0.584397 0.224 Uiso 0.5 1 calc R U P . .
H81B H 0.738735 1.110666 0.544100 0.224 Uiso 0.5 1 calc R U P . .
H81C H 0.763330 1.143493 0.642716 0.224 Uiso 0.5 1 calc R U P . .
H43B H 0.612(3) 0.807(2) 0.849(2) 0.050(10) Uiso 1 1 d . . . . .
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2022-dcqc3 2022
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 58.73(6) . . ?
O1 K1 N1 58.10(6) . . ?
N2 K1 N1 97.35(7) . . ?
O1 K1 C68 161.80(8) . . ?
N2 K1 C68 135.86(8) . . ?
N1 K1 C68 105.01(8) . . ?
O1 K1 C73 146.83(8) . . ?
N2 K1 C73 120.56(8) . . ?
N1 K1 C73 91.14(8) . . ?
C68 K1 C73 24.61(8) . . ?
O1 K1 C69 169.54(7) . . ?
N2 K1 C69 121.88(7) . . ?
N1 K1 C69 129.60(7) . . ?
C68 K1 C69 24.62(8) . . ?
C73 K1 C69 43.33(8) . . ?
O1 K1 C72 139.79(8) . . ?
N2 K1 C72 96.88(9) . . ?
N1 K1 C72 99.28(8) . . ?
C68 K1 C72 42.71(9) . . ?
C73 K1 C72 24.08(10) . . ?
C69 K1 C72 49.94(8) . . ?
O1 K1 C70 155.44(7) . . ?
N2 K1 C70 97.96(8) . . ?
N1 K1 C70 139.92(8) . . ?
C68 K1 C70 42.49(9) . . ?
C73 K1 C70 49.42(9) . . ?
C69 K1 C70 24.20(8) . . ?
C72 K1 C70 42.15(9) . . ?
O1 K1 C71 143.26(7) . . ?
N2 K1 C71 86.59(8) . . ?
N1 K1 C71 122.00(8) . . ?
C68 K1 C71 49.28(9) . . ?
C73 K1 C71 42.14(10) . . ?
C69 K1 C71 42.53(8) . . ?
C72 K1 C71 23.80(10) . . ?
C70 K1 C71 23.84(8) . . ?
O1 K1 C44 80.51(6) . . ?
N2 K1 C44 23.29(6) . . ?
N1 K1 C44 118.61(7) . . ?
C68 K1 C44 115.99(8) . . ?
C73 K1 C44 107.72(9) . . ?
C69 K1 C44 98.90(7) . . ?
C72 K1 C44 83.98(9) . . ?
C70 K1 C44 75.39(7) . . ?
C71 K1 C44 67.87(8) . . ?
O1 K1 C20 80.41(6) . . ?
N2 K1 C20 117.73(7) . . ?
N1 K1 C20 23.29(6) . . ?
C68 K1 C20 82.11(8) . . ?
C73 K1 C20 71.40(8) . . ?
C69 K1 C20 106.56(7) . . ?
C72 K1 C20 85.41(8) . . ?
C70 K1 C20 120.65(8) . . ?
C71 K1 C20 109.19(8) . . ?
C44 K1 C20 135.63(7) . . ?
O1 K1 K2 48.88(4) . . ?
N2 K1 K2 49.41(5) . . ?
N1 K1 K2 49.90(5) . . ?
C68 K1 K2 127.45(6) . . ?
C73 K1 K2 102.99(6) . . ?
C69 K1 K2 140.65(5) . . ?
C72 K1 K2 90.92(6) . . ?
C70 K1 K2 123.44(6) . . ?
C71 K1 K2 100.39(6) . . ?
C44 K1 K2 68.86(5) . . ?
C20 K1 K2 68.38(5) . . ?
C13 O1 C1 116.7(2) . . ?
C13 O1 K1 121.95(15) . . ?
C1 O1 K1 121.37(14) . . ?
C13 O1 K2 91.09(14) . . ?
C1 O1 K2 94.00(14) . . ?
K1 O1 K2 84.06(5) . . ?
C2 N1 C20 117.7(2) . . ?
C2 N1 K1 115.91(17) . . ?
C20 N1 K1 106.14(16) . . ?
C2 N1 K2 93.72(16) . . ?
C20 N1 K2 138.03(17) . . ?
K1 N1 K2 81.01(6) . . ?
C6 C1 O1 121.2(2) . . ?
C6 C1 C2 124.9(3) . . ?
O1 C1 C2 113.9(2) . . ?
C6 C1 K2 131.07(19) . . ?
O1 C1 K2 59.78(12) . . ?
C2 C1 K2 78.49(15) . . ?
O1 K2 N2 57.62(6) . . ?
O1 K2 N1 56.85(6) . . ?
N2 K2 N1 96.11(7) . . ?
O1 K2 C13 26.79(6) . . ?
N2 K2 C13 48.15(7) . . ?
N1 K2 C13 83.57(7) . . ?
O1 K2 C12 46.94(6) . . ?
N2 K2 C12 26.25(7) . . ?
N1 K2 C12 100.42(7) . . ?
C13 K2 C12 26.40(7) . . ?
O1 K2 C76 86.24(8) . . ?
N2 K2 C76 121.49(10) . . ?
N1 K2 C76 99.74(10) . . ?
C13 K2 C76 78.26(10) . . ?
C12 K2 C76 95.30(10) . . ?
O1 K2 C1 26.21(6) . . ?
N2 K2 C1 83.80(7) . . ?
N1 K2 C1 46.89(6) . . ?
C13 K2 C1 44.68(7) . . ?
C12 K2 C1 69.91(7) . . ?
C76 K2 C1 68.46(9) . . ?
O1 K2 C75 88.39(9) . . ?
N2 K2 C75 103.02(9) . . ?
N1 K2 C75 120.82(11) . . ?
C13 K2 C75 70.36(8) . . ?
C12 K2 C75 78.68(9) . . ?
C76 K2 C75 24.94(12) . . ?
C1 K2 C75 80.06(10) . . ?
O1 K2 C2 46.16(6) . . ?
N2 K2 C2 100.16(7) . . ?
N1 K2 C2 25.35(7) . . ?
C13 K2 C2 69.54(7) . . ?
C12 K2 C2 93.00(7) . . ?
C76 K2 C2 76.31(10) . . ?
C1 K2 C2 25.82(7) . . ?
C75 K2 C2 95.69(11) . . ?
O1 K2 C74 105.96(10) . 2_777 ?
N2 K2 C74 145.47(9) . 2_777 ?
N1 K2 C74 97.98(9) . 2_777 ?
C13 K2 C74 102.53(10) . 2_777 ?
C12 K2 C74 119.62(9) . 2_777 ?
C76 K2 C74 24.70(11) . 2_777 ?
C1 K2 C74 83.17(10) . 2_777 ?
C75 K2 C74 43.15(11) . 2_777 ?
C2 K2 C74 80.75(10) . 2_777 ?
O1 K2 C74 109.74(9) . . ?
N2 K2 C74 104.81(9) . . ?
N1 K2 C74 142.22(9) . . ?
C13 K2 C74 87.41(10) . . ?
C12 K2 C74 86.45(9) . . ?
C76 K2 C74 42.48(12) . . ?
C1 K2 C74 104.04(10) . . ?
C75 K2 C74 23.98(11) . . ?
C2 K2 C74 118.22(10) . . ?
C74 K2 C74 48.56(14) 2_777 . ?
O1 K2 C43 123.12(7) . . ?
N2 K2 C43 119.18(7) . . ?
N1 K2 C43 68.49(7) . . ?
C13 K2 C43 148.68(8) . . ?
C12 K2 C43 144.83(8) . . ?
C76 K2 C43 119.08(11) . . ?
C1 K2 C43 114.00(7) . . ?
C75 K2 C43 136.15(9) . . ?
C2 K2 C43 88.53(7) . . ?
C74 K2 C43 95.33(9) 2_777 . ?
C74 K2 C43 123.33(10) . . ?
O1 K2 H43B 115.2(8) . . ?
N2 K2 H43B 103.1(8) . . ?
N1 K2 H43B 66.9(8) . . ?
C13 K2 H43B 137.2(8) . . ?
C12 K2 H43B 128.8(8) . . ?
C76 K2 H43B 134.9(8) . . ?
C1 K2 H43B 113.7(8) . . ?
C75 K2 H43B 151.6(8) . . ?
C2 K2 H43B 90.5(8) . . ?
C74 K2 H43B 111.4(8) 2_777 . ?
C74 K2 H43B 134.8(8) . . ?
C43 K2 H43B 16.1(8) . . ?
C12 N2 C44 116.7(2) . . ?
C12 N2 K1 115.83(17) . . ?
C44 N2 K1 106.07(16) . . ?
C12 N2 K2 90.68(15) . . ?
C44 N2 K2 142.24(17) . . ?
K1 N2 K2 81.66(6) . . ?
N1 C2 C3 127.2(3) . . ?
N1 C2 C1 118.1(2) . . ?
C3 C2 C1 114.7(2) . . ?
N1 C2 K2 60.93(14) . . ?
C3 C2 K2 135.6(2) . . ?
C1 C2 K2 75.69(15) . . ?
C4 C3 C2 122.6(3) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 C14 120.9(3) . . ?
C3 C4 C14 119.3(3) . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 117.4(3) . . ?
C1 C6 C7 118.4(2) . . ?
C5 C6 C7 124.0(2) . . ?
C8 C7 C17 111.3(3) . . ?
C8 C7 C6 109.9(2) . . ?
C17 C7 C6 110.8(3) . . ?
C8 C7 C16 107.2(3) . . ?
C17 C7 C16 109.7(3) . . ?
C6 C7 C16 107.8(3) . . ?
C13 C8 C9 117.4(3) . . ?
C13 C8 C7 118.6(2) . . ?
C9 C8 C7 123.7(3) . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 C18 119.8(3) . . ?
C11 C10 C18 120.0(3) . . ?
C10 C11 C12 122.1(3) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
N2 C12 C11 126.1(3) . . ?
N2 C12 C13 119.5(2) . . ?
C11 C12 C13 114.4(2) . . ?
N2 C12 K2 63.07(14) . . ?
C11 C12 K2 133.0(2) . . ?
C13 C12 K2 76.22(15) . . ?
C8 C13 O1 121.0(2) . . ?
C8 C13 C12 125.3(3) . . ?
O1 C13 C12 113.6(2) . . ?
C8 C13 K2 130.96(19) . . ?
O1 C13 K2 62.13(12) . . ?
C12 C13 K2 77.38(15) . . ?
C15 C14 C4 116.7(4) . . ?
C15 C14 H14A 108.1 . . ?
C4 C14 H14A 108.1 . . ?
C15 C14 H14B 108.1 . . ?
C4 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C16 H16A 109.5 . . ?
C7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C17 H17A 109.5 . . ?
C7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 C19 111.8(4) . . ?
C10 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C10 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 118.6(2) . . ?
C21 C20 N1 121.4(2) . . ?
C25 C20 N1 119.7(2) . . ?
C21 C20 K1 91.06(17) . . ?
C25 C20 K1 124.72(17) . . ?
N1 C20 K1 50.56(13) . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 C26 118.8(3) . . ?
C20 C21 C26 121.6(2) . . ?
C23 C22 C21 122.7(3) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C24 C23 C22 117.0(3) . . ?
C24 C23 C32 122.9(3) . . ?
C22 C23 C32 120.1(3) . . ?
C23 C24 C25 122.6(3) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C20 119.4(3) . . ?
C24 C25 C38 120.4(2) . . ?
C20 C25 C38 120.2(2) . . ?
C21 C26 C27 113.1(2) . . ?
C21 C26 C31 111.7(2) . . ?
C27 C26 C31 110.4(3) . . ?
C21 C26 H26 107.1 . . ?
C27 C26 H26 107.1 . . ?
C31 C26 H26 107.1 . . ?
C26 C27 C28 112.0(3) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 111.1(3) . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C30 C29 C28 111.3(3) . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C29 C30 C31 111.5(3) . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C26 111.4(3) . . ?
C30 C31 H31A 109.3 . . ?
C26 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C26 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C23 C32 C37 115.0(3) . . ?
C23 C32 C33 111.3(3) . . ?
C37 C32 C33 110.4(3) . . ?
C23 C32 H32 106.5 . . ?
C37 C32 H32 106.5 . . ?
C33 C32 H32 106.5 . . ?
C34 C33 C32 112.1(3) . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 C33 112.0(4) . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 C36 111.7(3) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 C37 110.2(3) . . ?
C35 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C32 C37 C36 111.0(3) . . ?
C32 C37 H37A 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C32 C37 H37B 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C25 C38 C43 112.7(2) . . ?
C25 C38 C39 113.4(2) . . ?
C43 C38 C39 109.1(2) . . ?
C25 C38 H38 107.1 . . ?
C43 C38 H38 107.1 . . ?
C39 C38 H38 107.1 . . ?
C40 C39 C38 111.8(3) . . ?
C40 C39 H39A 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 111.0(3) . . ?
C41 C40 H40A 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C40 C41 C42 111.2(3) . . ?
C40 C41 H41A 109.4 . . ?
C42 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
C42 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C41 C42 C43 110.7(3) . . ?
C41 C42 K2 141.4(2) . . ?
C43 C42 K2 72.14(16) . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42A 109.5 . . ?
K2 C42 H42A 41.5 . . ?
C41 C42 H42B 109.5 . . ?
C43 C42 H42B 109.5 . . ?
K2 C42 H42B 105.0 . . ?
H42A C42 H42B 108.1 . . ?
C38 C43 C42 112.2(3) . . ?
C38 C43 K2 86.23(15) . . ?
C42 C43 K2 82.44(18) . . ?
C38 C43 H43A 121.4 . . ?
C42 C43 H43A 121.4 . . ?
K2 C43 H43A 121.4 . . ?
C38 C43 H43B 110(2) . . ?
C42 C43 H43B 108(2) . . ?
K2 C43 H43B 46(2) . . ?
H43A C43 H43B 75.3 . . ?
N2 C44 C45 121.1(2) . . ?
N2 C44 C49 121.2(2) . . ?
C45 C44 C49 117.5(2) . . ?
N2 C44 K1 50.64(13) . . ?
C45 C44 K1 119.60(18) . . ?
C49 C44 K1 95.56(16) . . ?
C46 C45 C44 119.9(3) . . ?
C46 C45 C50 120.4(2) . . ?
C44 C45 C50 119.6(2) . . ?
C47 C46 C45 122.9(3) . . ?
C47 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?
C46 C47 C48 116.9(3) . . ?
C46 C47 C56 120.8(3) . . ?
C48 C47 C56 122.3(3) . . ?
C49 C48 C47 122.6(3) . . ?
C49 C48 H48 118.7 . . ?
C47 C48 H48 118.7 . . ?
C48 C49 C44 120.0(2) . . ?
C48 C49 C62 118.9(2) . . ?
C44 C49 C62 120.9(2) . . ?
C45 C50 C55 112.1(3) . . ?
C45 C50 C51 114.1(3) . . ?
C55 C50 C51 109.8(3) . . ?
C45 C50 H50 106.8 . . ?
C55 C50 H50 106.8 . . ?
C51 C50 H50 106.8 . . ?
C52 C51 C50 111.1(3) . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C50 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C53 C52 C51 110.2(4) . . ?
C53 C52 H52A 109.6 . . ?
C51 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C52 C53 C54 111.4(3) . . ?
C52 C53 H53A 109.3 . . ?
C54 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
C54 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C55 C54 C53 111.2(3) . . ?
C55 C54 H54A 109.4 . . ?
C53 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C54 C55 C50 111.7(3) . . ?
C54 C55 H55A 109.3 . . ?
C50 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
C50 C55 H55B 109.3 . . ?
H55A C55 H55B 107.9 . . ?
C57 C56 C61 111.0(3) . . ?
C57 C56 C47 113.5(3) . . ?
C61 C56 C47 111.3(3) . . ?
C57 C56 H56 106.9 . . ?
C61 C56 H56 106.9 . . ?
C47 C56 H56 106.9 . . ?
C56 C57 C58 111.6(3) . . ?
C56 C57 H57A 109.3 . . ?
C58 C57 H57A 109.3 . . ?
C56 C57 H57B 109.3 . . ?
C58 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?
C59 C58 C57 111.5(3) . . ?
C59 C58 H58A 109.3 . . ?
C57 C58 H58A 109.3 . . ?
C59 C58 H58B 109.3 . . ?
C57 C58 H58B 109.3 . . ?
H58A C58 H58B 108.0 . . ?
C60 C59 C58 110.7(3) . . ?
C60 C59 H59A 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C59 C60 C61 111.7(4) . . ?
C59 C60 H60A 109.3 . . ?
C61 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
C61 C60 H60B 109.3 . . ?
H60A C60 H60B 107.9 . . ?
C56 C61 C60 112.2(3) . . ?
C56 C61 H61A 109.2 . . ?
C60 C61 H61A 109.2 . . ?
C56 C61 H61B 109.2 . . ?
C60 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C49 C62 C63 114.0(2) . . ?
C49 C62 C67 111.1(2) . . ?
C63 C62 C67 110.1(2) . . ?
C49 C62 H62 107.1 . . ?
C63 C62 H62 107.1 . . ?
C67 C62 H62 107.1 . . ?
C64 C63 C62 110.1(3) . . ?
C64 C63 H63A 109.6 . . ?
C62 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
C62 C63 H63B 109.6 . . ?
H63A C63 H63B 108.2 . . ?
C65 C64 C63 110.9(3) . . ?
C65 C64 H64A 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C64 C65 C66 111.5(3) . . ?
C64 C65 H65A 109.3 . . ?
C66 C65 H65A 109.3 . . ?
C64 C65 H65B 109.3 . . ?
C66 C65 H65B 109.3 . . ?
H65A C65 H65B 108.0 . . ?
C65 C66 C67 110.9(3) . . ?
C65 C66 H66A 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C67 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
C66 C67 C62 111.6(2) . . ?
C66 C67 H67A 109.3 . . ?
C62 C67 H67A 109.3 . . ?
C66 C67 H67B 109.3 . . ?
C62 C67 H67B 109.3 . . ?
H67A C67 H67B 108.0 . . ?
C73 C68 C69 121.0(3) . . ?
C73 C68 K1 78.27(18) . . ?
C69 C68 K1 80.01(17) . . ?
C73 C68 H68 119.5 . . ?
C69 C68 H68 119.5 . . ?
K1 C68 H68 112.5 . . ?
C70 C69 C68 117.8(3) . . ?
C70 C69 C69 120.9(4) . 2_666 ?
C68 C69 C69 121.4(4) . 2_666 ?
C70 C69 K1 79.56(17) . . ?
C68 C69 K1 75.37(16) . . ?
C69 C69 K1 114.3(2) 2_666 . ?
C71 C70 C69 120.9(3) . . ?
C71 C70 K1 78.86(19) . . ?
C69 C70 K1 76.24(17) . . ?
C71 C70 H70 119.5 . . ?
C69 C70 H70 119.5 . . ?
K1 C70 H70 115.9 . . ?
C72 C71 C70 120.3(4) . . ?
C72 C71 K1 76.6(2) . . ?
C70 C71 K1 77.30(19) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
K1 C71 H71 117.0 . . ?
C73 C72 C71 119.8(3) . . ?
C73 C72 K1 75.25(19) . . ?
C71 C72 K1 79.6(2) . . ?
C73 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
K1 C72 H72 115.7 . . ?
C72 C73 C68 120.2(3) . . ?
C72 C73 K1 80.7(2) . . ?
C68 C73 K1 77.12(18) . . ?
C72 C73 H73 119.9 . . ?
C68 C73 H73 119.9 . . ?
K1 C73 H73 112.7 . . ?
C75 C74 C76 119.7(4) . 2_777 ?
C75 C74 K2 86.6(2) . 2_777 ?
C76 C74 K2 70.3(2) 2_777 2_777 ?
C75 C74 K2 69.7(2) . . ?
C76 C74 K2 85.2(2) 2_777 . ?
K2 C74 K2 131.44(14) 2_777 . ?
C75 C74 H74 120.2 . . ?
C76 C74 H74 120.2 2_777 . ?
K2 C74 H74 113.2 2_777 . ?
K2 C74 H74 115.3 . . ?
C76 C75 C74 120.0(4) . . ?
C76 C75 K2 76.3(2) . . ?
C74 C75 K2 86.3(2) . . ?
C76 C75 K2 79.7(2) . 2_777 ?
C74 C75 K2 70.5(2) . 2_777 ?
K2 C75 K2 131.57(12) . 2_777 ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
K2 C75 H75 107.5 . . ?
K2 C75 H75 120.9 2_777 . ?
C75 C76 C74 120.4(4) . 2_777 ?
C75 C76 K2 78.7(2) . . ?
C74 C76 K2 85.0(2) 2_777 . ?
C75 C76 K2 78.1(2) . 2_777 ?
C74 C76 K2 71.7(2) 2_777 2_777 ?
K2 C76 K2 131.95(14) . 2_777 ?
C75 C76 H76 119.8 . . ?
C74 C76 H76 119.8 2_777 . ?
K2 C76 H76 106.5 . . ?
K2 C76 H76 121.6 2_777 . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C77 111.8(11) . . ?
C79 C78 H78A 109.3 . . ?
C77 C78 H78A 109.3 . . ?
C79 C78 H78B 109.3 . . ?
C77 C78 H78B 109.3 . . ?
H78A C78 H78B 107.9 . . ?
C78 C79 C80 109.8(11) . . ?
C78 C79 H79A 109.7 . . ?
C80 C79 H79A 109.7 . . ?
C78 C79 H79B 109.7 . . ?
C80 C79 H79B 109.7 . . ?
H79A C79 H79B 108.2 . . ?
C79 C80 C81 123.0(14) . . ?
C79 C80 H80A 106.6 . . ?
C81 C80 H80A 106.6 . . ?
C79 C80 H80B 106.6 . . ?
C81 C80 H80B 106.6 . . ?
H80A C80 H80B 106.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 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 2.6570(18) . ?
K1 N2 2.751(2) . ?
K1 N1 2.762(2) . ?
K1 C68 3.258(3) . ?
K1 C73 3.272(3) . ?
K1 C69 3.316(3) . ?
K1 C72 3.339(3) . ?
K1 C70 3.357(3) . ?
K1 C71 3.377(3) . ?
K1 C44 3.419(3) . ?
K1 C20 3.435(3) . ?
K1 K2 3.6102(8) . ?
O1 C13 1.394(3) . ?
O1 C1 1.398(3) . ?
O1 K2 2.7344(19) . ?
N1 C2 1.370(3) . ?
N1 C20 1.414(3) . ?
N1 K2 2.796(2) . ?
C1 C6 1.380(4) . ?
C1 C2 1.419(4) . ?
C1 K2 3.157(3) . ?
K2 N2 2.771(2) . ?
K2 C13 3.093(3) . ?
K2 C12 3.107(3) . ?
K2 C76 3.137(4) . ?
K2 C75 3.167(3) . ?
K2 C2 3.192(3) . ?
K2 C74 3.320(4) 2_777 ?
K2 C74 3.369(4) . ?
K2 C43 3.399(3) . ?
K2 H43B 2.77(4) . ?
N2 C12 1.374(4) . ?
N2 C44 1.407(3) . ?
C2 C3 1.407(4) . ?
C3 C4 1.397(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(5) . ?
C4 C14 1.524(5) . ?
C5 C6 1.409(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.531(4) . ?
C7 C8 1.525(4) . ?
C7 C17 1.530(5) . ?
C7 C16 1.540(5) . ?
C8 C13 1.383(4) . ?
C8 C9 1.396(4) . ?
C9 C10 1.389(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(5) . ?
C10 C18 1.519(5) . ?
C11 C12 1.411(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.416(4) . ?
C14 C15 1.466(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.523(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.409(4) . ?
C20 C25 1.414(4) . ?
C21 C22 1.395(4) . ?
C21 C26 1.518(4) . ?
C22 C23 1.391(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(4) . ?
C23 C32 1.514(4) . ?
C24 C25 1.399(4) . ?
C24 H24 0.9500 . ?
C25 C38 1.507(4) . ?
C26 C27 1.526(4) . ?
C26 C31 1.539(4) . ?
C26 H26 1.0000 . ?
C27 C28 1.532(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.530(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.511(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.528(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C37 1.521(5) . ?
C32 C33 1.533(5) . ?
C32 H32 1.0000 . ?
C33 C34 1.526(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.524(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.525(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.538(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C43 1.530(4) . ?
C38 C39 1.534(4) . ?
C38 H38 1.0000 . ?
C39 C40 1.527(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.511(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.511(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.532(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 1.0000 . ?
C43 H43B 1.07(4) . ?
C44 C45 1.415(4) . ?
C44 C49 1.423(4) . ?
C45 C46 1.391(4) . ?
C45 C50 1.519(4) . ?
C46 C47 1.387(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(4) . ?
C47 C56 1.514(4) . ?
C48 C49 1.387(4) . ?
C48 H48 0.9500 . ?
C49 C62 1.521(4) . ?
C50 C55 1.533(5) . ?
C50 C51 1.537(4) . ?
C50 H50 1.0000 . ?
C51 C52 1.520(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.518(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.544(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.525(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.507(5) . ?
C56 C61 1.509(5) . ?
C56 H56 1.0000 . ?
C57 C58 1.533(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.511(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.491(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.530(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.532(4) . ?
C62 C67 1.535(4) . ?
C62 H62 1.0000 . ?
C63 C64 1.528(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.498(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.532(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.534(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C73 1.391(5) . ?
C68 C69 1.403(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.399(5) . ?
C69 C69 1.510(6) 2_666 ?
C70 C71 1.391(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.385(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.380(6) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C75 1.372(6) . ?
C74 C76 1.393(6) 2_777 ?
C74 H74 0.9500 . ?
C75 C76 1.361(7) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.515(8) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.492(8) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.509(8) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.525(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 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
C13 O1 C1 C6 -29.2(3) . . . . ?
K1 O1 C1 C6 152.1(2) . . . . ?
K2 O1 C1 C6 -122.4(2) . . . . ?
C13 O1 C1 C2 152.5(2) . . . . ?
K1 O1 C1 C2 -26.2(3) . . . . ?
K2 O1 C1 C2 59.3(2) . . . . ?
C13 O1 C1 K2 93.24(19) . . . . ?
K1 O1 C1 K2 -85.48(12) . . . . ?
C20 N1 C2 C3 -23.9(4) . . . . ?
K1 N1 C2 C3 -151.0(3) . . . . ?
K2 N1 C2 C3 127.2(3) . . . . ?
C20 N1 C2 C1 157.1(2) . . . . ?
K1 N1 C2 C1 29.9(3) . . . . ?
K2 N1 C2 C1 -51.9(3) . . . . ?
C20 N1 C2 K2 -151.1(3) . . . . ?
K1 N1 C2 K2 81.81(12) . . . . ?
C6 C1 C2 N1 177.7(3) . . . . ?
O1 C1 C2 N1 -4.1(4) . . . . ?
K2 C1 C2 N1 45.2(2) . . . . ?
C6 C1 C2 C3 -1.5(4) . . . . ?
O1 C1 C2 C3 176.7(3) . . . . ?
K2 C1 C2 C3 -134.0(3) . . . . ?
C6 C1 C2 K2 132.5(3) . . . . ?
O1 C1 C2 K2 -49.30(19) . . . . ?
N1 C2 C3 C4 -178.7(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
K2 C2 C3 C4 -94.2(4) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C2 C3 C4 C14 -176.2(4) . . . . ?
C3 C4 C5 C6 -1.2(6) . . . . ?
C14 C4 C5 C6 175.8(4) . . . . ?
O1 C1 C6 C5 -176.9(3) . . . . ?
C2 C1 C6 C5 1.2(5) . . . . ?
K2 C1 C6 C5 107.7(3) . . . . ?
O1 C1 C6 C7 -1.3(4) . . . . ?
C2 C1 C6 C7 176.8(3) . . . . ?
K2 C1 C6 C7 -76.6(3) . . . . ?
C4 C5 C6 C1 0.3(5) . . . . ?
C4 C5 C6 C7 -175.1(3) . . . . ?
C1 C6 C7 C8 29.9(4) . . . . ?
C5 C6 C7 C8 -154.8(3) . . . . ?
C1 C6 C7 C17 153.3(3) . . . . ?
C5 C6 C7 C17 -31.4(5) . . . . ?
C1 C6 C7 C16 -86.7(3) . . . . ?
C5 C6 C7 C16 88.7(4) . . . . ?
C17 C7 C8 C13 -153.9(3) . . . . ?
C6 C7 C8 C13 -30.9(4) . . . . ?
C16 C7 C8 C13 86.0(3) . . . . ?
C17 C7 C8 C9 31.9(4) . . . . ?
C6 C7 C8 C9 155.0(3) . . . . ?
C16 C7 C8 C9 -88.1(4) . . . . ?
C13 C8 C9 C10 -1.6(5) . . . . ?
C7 C8 C9 C10 172.6(3) . . . . ?
C8 C9 C10 C11 1.2(5) . . . . ?
C8 C9 C10 C18 -175.3(3) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C18 C10 C11 C12 176.3(3) . . . . ?
C44 N2 C12 C11 27.8(4) . . . . ?
K1 N2 C12 C11 153.8(2) . . . . ?
K2 N2 C12 C11 -125.1(3) . . . . ?
C44 N2 C12 C13 -153.4(2) . . . . ?
K1 N2 C12 C13 -27.5(3) . . . . ?
K2 N2 C12 C13 53.6(2) . . . . ?
C44 N2 C12 K2 153.0(2) . . . . ?
K1 N2 C12 K2 -81.06(12) . . . . ?
C10 C11 C12 N2 178.6(3) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C10 C11 C12 K2 93.6(4) . . . . ?
C9 C8 C13 O1 177.8(3) . . . . ?
C7 C8 C13 O1 3.3(4) . . . . ?
C9 C8 C13 C12 1.3(4) . . . . ?
C7 C8 C13 C12 -173.2(3) . . . . ?
C9 C8 C13 K2 -103.8(3) . . . . ?
C7 C8 C13 K2 81.7(3) . . . . ?
C1 O1 C13 C8 28.1(3) . . . . ?
K1 O1 C13 C8 -153.1(2) . . . . ?
K2 O1 C13 C8 123.2(2) . . . . ?
C1 O1 C13 C12 -155.0(2) . . . . ?
K1 O1 C13 C12 23.8(3) . . . . ?
K2 O1 C13 C12 -59.9(2) . . . . ?
C1 O1 C13 K2 -95.03(19) . . . . ?
K1 O1 C13 K2 83.68(12) . . . . ?
N2 C12 C13 C8 -179.3(3) . . . . ?
C11 C12 C13 C8 -0.4(4) . . . . ?
K2 C12 C13 C8 -131.6(3) . . . . ?
N2 C12 C13 O1 4.0(4) . . . . ?
C11 C12 C13 O1 -177.1(2) . . . . ?
K2 C12 C13 O1 51.62(18) . . . . ?
N2 C12 C13 K2 -47.6(2) . . . . ?
C11 C12 C13 K2 131.2(2) . . . . ?
C5 C4 C14 C15 32.5(8) . . . . ?
C3 C4 C14 C15 -150.4(6) . . . . ?
C9 C10 C18 C19 67.2(5) . . . . ?
C11 C10 C18 C19 -109.3(4) . . . . ?
C2 N1 C20 C21 -70.0(3) . . . . ?
K1 N1 C20 C21 61.7(3) . . . . ?
K2 N1 C20 C21 156.2(2) . . . . ?
C2 N1 C20 C25 116.0(3) . . . . ?
K1 N1 C20 C25 -112.3(2) . . . . ?
K2 N1 C20 C25 -17.8(4) . . . . ?
C2 N1 C20 K1 -131.7(3) . . . . ?
K2 N1 C20 K1 94.5(2) . . . . ?
C25 C20 C21 C22 2.3(4) . . . . ?
N1 C20 C21 C22 -171.8(3) . . . . ?
K1 C20 C21 C22 -129.0(3) . . . . ?
C25 C20 C21 C26 -176.8(3) . . . . ?
N1 C20 C21 C26 9.1(4) . . . . ?
K1 C20 C21 C26 52.0(3) . . . . ?
C20 C21 C22 C23 0.5(5) . . . . ?
C26 C21 C22 C23 179.6(3) . . . . ?
C21 C22 C23 C24 -1.3(5) . . . . ?
C21 C22 C23 C32 177.9(3) . . . . ?
C22 C23 C24 C25 -0.9(5) . . . . ?
C32 C23 C24 C25 -180.0(3) . . . . ?
C23 C24 C25 C20 3.6(4) . . . . ?
C23 C24 C25 C38 -175.1(3) . . . . ?
C21 C20 C25 C24 -4.3(4) . . . . ?
N1 C20 C25 C24 169.9(2) . . . . ?
K1 C20 C25 C24 109.5(3) . . . . ?
C21 C20 C25 C38 174.5(2) . . . . ?
N1 C20 C25 C38 -11.4(4) . . . . ?
K1 C20 C25 C38 -71.8(3) . . . . ?
C22 C21 C26 C27 58.6(4) . . . . ?
C20 C21 C26 C27 -122.3(3) . . . . ?
C22 C21 C26 C31 -66.7(4) . . . . ?
C20 C21 C26 C31 112.4(3) . . . . ?
C21 C26 C27 C28 179.3(3) . . . . ?
C31 C26 C27 C28 -54.7(3) . . . . ?
C26 C27 C28 C29 55.0(4) . . . . ?
C27 C28 C29 C30 -55.2(4) . . . . ?
C28 C29 C30 C31 55.9(4) . . . . ?
C29 C30 C31 C26 -56.0(4) . . . . ?
C21 C26 C31 C30 -178.3(3) . . . . ?
C27 C26 C31 C30 54.9(4) . . . . ?
C24 C23 C32 C37 -31.2(5) . . . . ?
C22 C23 C32 C37 149.7(3) . . . . ?
C24 C23 C32 C33 95.3(4) . . . . ?
C22 C23 C32 C33 -83.8(4) . . . . ?
C23 C32 C33 C34 176.4(3) . . . . ?
C37 C32 C33 C34 -54.6(5) . . . . ?
C32 C33 C34 C35 52.8(5) . . . . ?
C33 C34 C35 C36 -53.5(6) . . . . ?
C34 C35 C36 C37 55.7(6) . . . . ?
C23 C32 C37 C36 -175.8(3) . . . . ?
C33 C32 C37 C36 57.3(4) . . . . ?
C35 C36 C37 C32 -58.1(5) . . . . ?
C24 C25 C38 C43 -86.1(3) . . . . ?
C20 C25 C38 C43 95.1(3) . . . . ?
C24 C25 C38 C39 38.4(4) . . . . ?
C20 C25 C38 C39 -140.3(3) . . . . ?
C25 C38 C39 C40 178.1(3) . . . . ?
C43 C38 C39 C40 -55.4(4) . . . . ?
C38 C39 C40 C41 56.8(4) . . . . ?
C39 C40 C41 C42 -56.6(4) . . . . ?
C40 C41 C42 C43 56.1(4) . . . . ?
C40 C41 C42 K2 -30.9(5) . . . . ?
C25 C38 C43 C42 -177.7(2) . . . . ?
C39 C38 C43 C42 55.3(3) . . . . ?
C25 C38 C43 K2 -97.5(2) . . . . ?
C39 C38 C43 K2 135.6(2) . . . . ?
C41 C42 C43 C38 -56.4(3) . . . . ?
K2 C42 C43 C38 82.8(2) . . . . ?
C41 C42 C43 K2 -139.1(3) . . . . ?
C12 N2 C44 C45 -124.7(3) . . . . ?
K1 N2 C44 C45 104.6(2) . . . . ?
K2 N2 C44 C45 7.4(4) . . . . ?
C12 N2 C44 C49 61.2(3) . . . . ?
K1 N2 C44 C49 -69.5(3) . . . . ?
K2 N2 C44 C49 -166.7(2) . . . . ?
C12 N2 C44 K1 130.7(3) . . . . ?
K2 N2 C44 K1 -97.2(3) . . . . ?
N2 C44 C45 C46 -178.6(3) . . . . ?
C49 C44 C45 C46 -4.3(4) . . . . ?
K1 C44 C45 C46 -119.2(2) . . . . ?
N2 C44 C45 C50 0.0(4) . . . . ?
C49 C44 C45 C50 174.2(3) . . . . ?
K1 C44 C45 C50 59.3(3) . . . . ?
C44 C45 C46 C47 0.6(5) . . . . ?
C50 C45 C46 C47 -177.9(3) . . . . ?
C45 C46 C47 C48 2.6(5) . . . . ?
C45 C46 C47 C56 179.6(3) . . . . ?
C46 C47 C48 C49 -2.1(4) . . . . ?
C56 C47 C48 C49 -179.0(3) . . . . ?
C47 C48 C49 C44 -1.6(4) . . . . ?
C47 C48 C49 C62 174.2(3) . . . . ?
N2 C44 C49 C48 179.1(2) . . . . ?
C45 C44 C49 C48 4.8(4) . . . . ?
K1 C44 C49 C48 132.4(2) . . . . ?
N2 C44 C49 C62 3.3(4) . . . . ?
C45 C44 C49 C62 -171.0(2) . . . . ?
K1 C44 C49 C62 -43.4(3) . . . . ?
C46 C45 C50 C55 -104.6(3) . . . . ?
C44 C45 C50 C55 76.8(3) . . . . ?
C46 C45 C50 C51 21.1(4) . . . . ?
C44 C45 C50 C51 -157.4(3) . . . . ?
C45 C50 C51 C52 175.2(3) . . . . ?
C55 C50 C51 C52 -57.9(4) . . . . ?
C50 C51 C52 C53 58.8(4) . . . . ?
C51 C52 C53 C54 -56.7(4) . . . . ?
C52 C53 C54 C55 54.5(4) . . . . ?
C53 C54 C55 C50 -53.9(4) . . . . ?
C45 C50 C55 C54 -176.5(2) . . . . ?
C51 C50 C55 C54 55.4(3) . . . . ?
C46 C47 C56 C57 135.2(3) . . . . ?
C48 C47 C56 C57 -48.0(4) . . . . ?
C46 C47 C56 C61 -98.8(4) . . . . ?
C48 C47 C56 C61 78.0(4) . . . . ?
C61 C56 C57 C58 53.6(4) . . . . ?
C47 C56 C57 C58 179.8(3) . . . . ?
C56 C57 C58 C59 -55.3(5) . . . . ?
C57 C58 C59 C60 55.9(5) . . . . ?
C58 C59 C60 C61 -55.5(5) . . . . ?
C57 C56 C61 C60 -53.4(5) . . . . ?
C47 C56 C61 C60 179.1(4) . . . . ?
C59 C60 C61 C56 54.9(6) . . . . ?
C48 C49 C62 C63 67.3(3) . . . . ?
C44 C49 C62 C63 -116.9(3) . . . . ?
C48 C49 C62 C67 -57.8(3) . . . . ?
C44 C49 C62 C67 118.0(3) . . . . ?
C49 C62 C63 C64 176.8(3) . . . . ?
C67 C62 C63 C64 -57.6(3) . . . . ?
C62 C63 C64 C65 59.2(4) . . . . ?
C63 C64 C65 C66 -57.7(4) . . . . ?
C64 C65 C66 C67 54.8(4) . . . . ?
C65 C66 C67 C62 -53.8(4) . . . . ?
C49 C62 C67 C66 -177.2(3) . . . . ?
C63 C62 C67 C66 55.5(3) . . . . ?
C73 C68 C69 C70 0.1(4) . . . . ?
K1 C68 C69 C70 -69.6(2) . . . . ?
C73 C68 C69 C69 179.5(3) . . . 2_666 ?
K1 C68 C69 C69 109.8(3) . . . 2_666 ?
C73 C68 C69 K1 69.7(3) . . . . ?
C68 C69 C70 C71 -0.5(4) . . . . ?
C69 C69 C70 C71 -179.9(3) 2_666 . . . ?
K1 C69 C70 C71 -67.7(3) . . . . ?
C68 C69 C70 K1 67.2(2) . . . . ?
C69 C69 C70 K1 -112.2(3) 2_666 . . . ?
C69 C70 C71 C72 0.4(5) . . . . ?
K1 C70 C71 C72 -66.0(3) . . . . ?
C69 C70 C71 K1 66.4(3) . . . . ?
C70 C71 C72 C73 0.1(5) . . . . ?
K1 C71 C72 C73 -66.3(3) . . . . ?
C70 C71 C72 K1 66.3(3) . . . . ?
C71 C72 C73 C68 -0.5(5) . . . . ?
K1 C72 C73 C68 -69.1(3) . . . . ?
C71 C72 C73 K1 68.6(3) . . . . ?
C69 C68 C73 C72 0.4(5) . . . . ?
K1 C68 C73 C72 71.0(3) . . . . ?
C69 C68 C73 K1 -70.6(3) . . . . ?
C76 C74 C75 C76 -0.1(6) 2_777 . . . ?
K2 C74 C75 C76 64.9(3) 2_777 . . . ?
K2 C74 C75 C76 -71.9(3) . . . . ?
C76 C74 C75 K2 71.8(3) 2_777 . . . ?
K2 C74 C75 K2 136.77(10) 2_777 . . . ?
C76 C74 C75 K2 -65.0(3) 2_777 . . 2_777 ?
K2 C74 C75 K2 -136.77(10) . . . 2_777 ?
C74 C75 C76 C74 0.1(6) . . . 2_777 ?
K2 C75 C76 C74 -77.4(3) . . . 2_777 ?
K2 C75 C76 C74 60.3(3) 2_777 . . 2_777 ?
C74 C75 C76 K2 77.5(3) . . . . ?
K2 C75 C76 K2 137.61(9) 2_777 . . . ?
C74 C75 C76 K2 -60.2(3) . . . 2_777 ?
K2 C75 C76 K2 -137.61(9) . . . 2_777 ?
C77 C78 C79 C80 -179.0(13) . . . . ?
C78 C79 C80 C81 -77(2) . . . . ?
