# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
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data_mo_dm16440_0m
_database_code_depnum_ccdc_archive 'CCDC 1535881'
_audit_update_record             
;
2017-03-03 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;
_audit_creation_date             2017-01-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H64 K2 N2 O6'
_chemical_formula_sum            'C46 H64 K2 N2 O6'
_chemical_formula_weight         819.19
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.703(2)
_cell_length_b                   15.780(2)
_cell_length_c                   19.883(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.660(3)
_cell_angle_gamma                90
_cell_volume                     4560.4(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9127
_cell_measurement_temperature    130
_cell_measurement_theta_max      30.77
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1031 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.7081.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44796
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.827
_diffrn_reflns_theta_min         1.612
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8890
_reflns_number_total             14084
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         14084
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.015
_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)+(0.0791P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1634
_refine_special_details          ?
_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:
 C8(H8A,H8B), C21(H21A,H21B), C31(H31A,H31B), C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C13(H13), C26(H26), C27(H27),
 C28(H28), C29(H29), C34(H34), C36(H36)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C23(H23A,H23B,H23C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.55903(3) 0.34537(3) 0.31761(2) 0.03197(12) Uani 1 1 d . . . . .
K2 K 0.61187(3) 0.27440(2) 0.15827(2) 0.02536(10) Uani 1 1 d . . . . .
O1 O 0.40025(11) 0.31819(11) 0.36369(8) 0.0460(4) Uani 1 1 d . . . . .
O2 O 0.54847(9) 0.19718(8) 0.25872(7) 0.0266(3) Uani 1 1 d . . . . .
O3 O 0.70912(10) 0.37660(9) 0.41204(9) 0.0426(4) Uani 1 1 d . . . . .
O4 O 0.78043(9) 0.19228(8) 0.20038(7) 0.0299(3) Uani 1 1 d . . . . .
O5 O 0.60028(8) 0.42518(7) 0.21347(6) 0.0233(3) Uani 1 1 d . . . . .
O6 O 0.65106(9) 0.22537(9) 0.03243(8) 0.0332(3) Uani 1 1 d . . . . .
N1 N 0.58631(11) 0.23314(9) 0.43057(8) 0.0254(3) Uani 1 1 d . . . . .
N2 N 0.75508(10) 0.35916(9) 0.11177(8) 0.0217(3) Uani 1 1 d . . . . .
C1 C 0.3141(2) 0.2844(3) 0.33922(16) 0.0898(13) Uani 1 1 d . . . . .
H1A H 0.266288 0.325639 0.345662 0.135 Uiso 1 1 calc GR . . . .
H1B H 0.304802 0.232320 0.364112 0.135 Uiso 1 1 calc GR . . . .
H1C H 0.310601 0.271610 0.290678 0.135 Uiso 1 1 calc GR . . . .
C2 C 0.41022(14) 0.35080(13) 0.42940(11) 0.0312(4) Uani 1 1 d . . . . .
C3 C 0.37034(16) 0.42751(14) 0.44103(14) 0.0442(6) Uani 1 1 d . . . . .
H3 H 0.335278 0.457364 0.404500 0.053 Uiso 1 1 calc R . . . .
C4 C 0.38160(16) 0.46069(15) 0.50598(15) 0.0489(6) Uani 1 1 d . . . . .
H4 H 0.354301 0.513489 0.514294 0.059 Uiso 1 1 calc R . . . .
C5 C 0.43217(16) 0.41738(16) 0.55838(14) 0.0486(6) Uani 1 1 d . . . . .
H5 H 0.439010 0.439660 0.603241 0.058 Uiso 1 1 calc R . . . .
C6 C 0.47353(14) 0.34094(14) 0.54616(11) 0.0357(5) Uani 1 1 d . . . . .
H6 H 0.509262 0.311911 0.582845 0.043 Uiso 1 1 calc R . . . .
C7 C 0.46366(13) 0.30619(12) 0.48140(10) 0.0263(4) Uani 1 1 d . . . . .
C8 C 0.50647(13) 0.22248(12) 0.46676(10) 0.0282(4) Uani 1 1 d . . . . .
H8A H 0.526331 0.192410 0.510183 0.034 Uiso 1 1 calc R . . . .
H8B H 0.459654 0.187007 0.438843 0.034 Uiso 1 1 calc R . . . .
C9 C 0.60941(13) 0.15207(12) 0.39888(10) 0.0262(4) Uani 1 1 d . . . . .
H9A H 0.6571(15) 0.1654(13) 0.3737(12) 0.036(6) Uiso 1 1 d . . . . .
H9B H 0.6331(15) 0.1138(14) 0.4358(13) 0.038(6) Uiso 1 1 d . . . . .
C10 C 0.53093(12) 0.10976(11) 0.35368(10) 0.0248(4) Uani 1 1 d . . . . .
C11 C 0.48607(13) 0.04295(12) 0.38077(11) 0.0296(4) Uani 1 1 d . . . . .
H11 H 0.506027 0.026456 0.426567 0.036 Uiso 1 1 calc R . . . .
C12 C 0.41368(13) -0.00014(12) 0.34346(11) 0.0308(4) Uani 1 1 d . . . . .
C13 C 0.38720(12) 0.02497(11) 0.27664(11) 0.0280(4) Uani 1 1 d . . . . .
H13 H 0.337017 -0.003722 0.250590 0.034 Uiso 1 1 calc R . . . .
C14 C 0.42976(12) 0.08987(11) 0.24524(10) 0.0241(4) Uani 1 1 d . . . . .
C15 C 0.50523(12) 0.13563(11) 0.28456(10) 0.0231(4) Uani 1 1 d . . . . .
C16 C 0.39907(14) 0.11138(11) 0.17012(10) 0.0280(4) Uani 1 1 d . . . . .
C17 C 0.36875(16) 0.20445(12) 0.16218(11) 0.0371(5) Uani 1 1 d . . . . .
H17A H 0.416286 0.240778 0.187228 0.056 Uiso 1 1 calc GR . . . .
H17B H 0.310910 0.212026 0.180341 0.056 Uiso 1 1 calc GR . . . .
H17C H 0.359707 0.219920 0.113896 0.056 Uiso 1 1 calc GR . . . .
C18 C 0.31680(15) 0.05783(13) 0.13695(12) 0.0390(5) Uani 1 1 d . . . . .
H18A H 0.334441 -0.002090 0.137786 0.059 Uiso 1 1 calc GR . . . .
H18B H 0.298531 0.076078 0.089736 0.059 Uiso 1 1 calc GR . . . .
H18C H 0.265075 0.065441 0.162226 0.059 Uiso 1 1 calc GR . . . .
C19 C 0.47838(17) 0.09364(15) 0.12983(12) 0.0381(5) Uani 1 1 d . . . . .
C20 C 0.36773(16) -0.07398(15) 0.37335(15) 0.0495(7) Uani 1 1 d . . . . .
H20A H 0.302496 -0.075724 0.353715 0.074 Uiso 1 1 calc GR . . . .
H20B H 0.373426 -0.067124 0.422792 0.074 Uiso 1 1 calc GR . . . .
H20C H 0.397515 -0.126931 0.362903 0.074 Uiso 1 1 calc GR . . . .
C21 C 0.66611(13) 0.26264(13) 0.47847(10) 0.0295(4) Uani 1 1 d . . . . .
H21A H 0.691367 0.214274 0.507062 0.035 Uiso 1 1 calc R . . . .
H21B H 0.645120 0.305744 0.508897 0.035 Uiso 1 1 calc R . . . .
C22 C 0.74233(15) 0.30049(13) 0.44444(12) 0.0322(4) Uani 1 1 d . . . . .
H22A H 0.7599(15) 0.2627(14) 0.4134(12) 0.034(6) Uiso 1 1 d . . . . .
H22B H 0.7954(17) 0.3132(14) 0.4782(14) 0.045(7) Uiso 1 1 d . . . . .
C23 C 0.7780(2) 0.42143(17) 0.38368(19) 0.0687(9) Uani 1 1 d . . . . .
H23A H 0.795307 0.389153 0.345447 0.103 Uiso 1 1 calc GR . . . .
H23B H 0.832106 0.429124 0.418451 0.103 Uiso 1 1 calc GR . . . .
H23C H 0.754067 0.476966 0.367548 0.103 Uiso 1 1 calc GR . . . .
C24 C 0.75377(16) 0.11475(12) 0.22987(13) 0.0337(5) Uani 1 1 d . . . . .
H24A H 0.8048(16) 0.0798(14) 0.2424(12) 0.041(7) Uiso 1 1 d . . . . .
H24B H 0.7068(17) 0.0882(15) 0.1944(14) 0.050(7) Uiso 1 1 d . . . . .
H24C H 0.7209(15) 0.1278(14) 0.2733(13) 0.039(6) Uiso 1 1 d . . . . .
C25 C 0.84669(12) 0.24057(11) 0.23907(10) 0.0245(4) Uani 1 1 d . . . . .
C26 C 0.88211(13) 0.22189(11) 0.30575(10) 0.0279(4) Uani 1 1 d . . . . .
H26 H 0.860379 0.174080 0.327632 0.033 Uiso 1 1 calc R . . . .
C27 C 0.94978(15) 0.27366(12) 0.34047(12) 0.0360(5) Uani 1 1 d . . . . .
H27 H 0.974730 0.260925 0.386235 0.043 Uiso 1 1 calc R . . . .
C28 C 0.98118(15) 0.34372(13) 0.30889(12) 0.0370(5) Uani 1 1 d . . . . .
H28 H 1.026985 0.379362 0.333003 0.044 Uiso 1 1 calc R . . . .
C29 C 0.94542(13) 0.36145(12) 0.24203(12) 0.0323(5) Uani 1 1 d . . . . .
H29 H 0.967080 0.409684 0.220634 0.039 Uiso 1 1 calc R . . . .
C30 C 0.87871(12) 0.31052(11) 0.20549(10) 0.0258(4) Uani 1 1 d . . . . .
C31 C 0.84866(13) 0.32475(13) 0.13081(10) 0.0300(4) Uani 1 1 d . . . . .
H31A H 0.892702 0.364139 0.114142 0.036 Uiso 1 1 calc R . . . .
H31B H 0.852423 0.270104 0.106917 0.036 Uiso 1 1 calc R . . . .
C32 C 0.75133(12) 0.44649(11) 0.13956(10) 0.0223(4) Uani 1 1 d . . . . .
H32A H 0.7664(12) 0.4434(11) 0.1882(10) 0.019(5) Uiso 1 1 d . . . . .
H32B H 0.7986(13) 0.4824(12) 0.1255(10) 0.023(5) Uiso 1 1 d . . . . .
C33 C 0.65996(11) 0.49092(10) 0.12150(9) 0.0197(3) Uani 1 1 d . . . . .
C34 C 0.64787(12) 0.54575(10) 0.06576(9) 0.0207(3) Uani 1 1 d . . . . .
H34 H 0.696716 0.552892 0.039959 0.025 Uiso 1 1 calc R . . . .
C35 C 0.56677(12) 0.58997(10) 0.04704(9) 0.0206(3) Uani 1 1 d . . . . .
C36 C 0.49805(12) 0.57994(10) 0.08769(9) 0.0198(3) Uani 1 1 d . . . . .
H36 H 0.442047 0.610041 0.075440 0.024 Uiso 1 1 calc R . . . .
C37 C 0.50663(11) 0.52857(10) 0.14501(9) 0.0195(3) Uani 1 1 d . . . . .
C38 C 0.58951(12) 0.47862(10) 0.16250(9) 0.0189(3) Uani 1 1 d . . . . .
C39 C 0.43020(12) 0.52532(11) 0.18965(10) 0.0244(4) Uani 1 1 d . . . . .
C40 C 0.35013(14) 0.58596(13) 0.16542(12) 0.0364(5) Uani 1 1 d . . . . .
H40A H 0.373604 0.643980 0.164182 0.055 Uiso 1 1 calc GR . . . .
H40B H 0.304894 0.583175 0.196862 0.055 Uiso 1 1 calc GR . . . .
H40C H 0.320834 0.569397 0.119753 0.055 Uiso 1 1 calc GR . . . .
C41 C 0.39026(13) 0.43516(12) 0.18983(11) 0.0308(4) Uani 1 1 d . . . . .
H41A H 0.440385 0.394461 0.202011 0.046 Uiso 1 1 calc GR . . . .
H41B H 0.357437 0.421703 0.144465 0.046 Uiso 1 1 calc GR . . . .
H41C H 0.347544 0.431915 0.223113 0.046 Uiso 1 1 calc GR . . . .
C42 C 0.46988(14) 0.55191(13) 0.26276(10) 0.0320(4) Uani 1 1 d . . . . .
H42A H 0.526205 0.519716 0.278036 0.048 Uiso 1 1 calc GR . . . .
H42B H 0.424596 0.540312 0.293060 0.048 Uiso 1 1 calc GR . . . .
H42C H 0.484069 0.612621 0.263699 0.048 Uiso 1 1 calc GR . . . .
C43 C 0.55267(14) 0.64558(11) -0.01550(10) 0.0259(4) Uani 1 1 d . . . . .
H43A H 0.516817 0.614697 -0.053275 0.039 Uiso 1 1 calc GR . . . .
H43B H 0.612587 0.661110 -0.027780 0.039 Uiso 1 1 calc GR . . . .
H43C H 0.519472 0.697022 -0.006014 0.039 Uiso 1 1 calc GR . . . .
C44 C 0.73072(15) 0.35898(12) 0.03744(10) 0.0273(4) Uani 1 1 d . . . . .
H44A H 0.6742(14) 0.3886(12) 0.0257(11) 0.026(5) Uiso 1 1 d . . . . .
H44B H 0.7793(15) 0.3909(13) 0.0175(12) 0.035(6) Uiso 1 1 d . . . . .
C45 C 0.72027(14) 0.27202(12) 0.00558(10) 0.0299(4) Uani 1 1 d . . . . .
H45A H 0.703379 0.277508 -0.044336 0.036 Uiso 1 1 calc R . . . .
H45B H 0.779547 0.241303 0.014895 0.036 Uiso 1 1 calc R . . . .
C46 C 0.63999(18) 0.14364(14) 0.00261(14) 0.0464(6) Uani 1 1 d . . . . .
H46A H 0.698413 0.112799 0.011559 0.070 Uiso 1 1 calc GR . . . .
H46B H 0.621199 0.149201 -0.046610 0.070 Uiso 1 1 calc GR . . . .
H46C H 0.592699 0.112459 0.022283 0.070 Uiso 1 1 calc GR . . . .
H19A H 0.5365(18) 0.1197(15) 0.1519(14) 0.048(7) Uiso 1 1 d . . . . .
H19B H 0.4906(16) 0.0332(16) 0.1200(13) 0.048(7) Uiso 1 1 d . . . . .
H19C H 0.4657(17) 0.1171(16) 0.0835(15) 0.049(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.6678(17) . ?
K1 O2 2.6093(14) . ?
K1 O3 2.7185(18) . ?
K1 O5 2.5729(13) . ?
K2 O2 2.6274(13) . ?
K2 O4 2.8102(14) . ?
K2 O5 2.6365(13) . ?
K2 O6 2.7613(15) . ?
K2 N2 2.7682(15) . ?
K2 C19 3.460(2) . ?
K2 C24 3.440(2) . ?
K2 C32 3.4563(19) . ?
K2 C38 3.2417(17) . ?
K2 C44 3.445(2) . ?
K2 H19A 2.68(3) . ?
O1 C1 1.392(3) . ?
O1 C2 1.391(3) . ?
O2 C15 1.308(2) . ?
O3 C22 1.415(3) . ?
O3 C23 1.420(3) . ?
O4 C24 1.437(2) . ?
O4 C25 1.377(2) . ?
O5 C38 1.310(2) . ?
O6 C45 1.423(2) . ?
O6 C46 1.419(2) . ?
N1 C8 1.476(2) . ?
N1 C9 1.488(2) . ?
N1 C21 1.471(2) . ?
N2 C31 1.474(2) . ?
N2 C32 1.489(2) . ?
N2 C44 1.467(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.380(3) . ?
C2 C7 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(3) . ?
C7 C8 1.510(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.95(2) . ?
C9 H9B 0.97(2) . ?
C9 C10 1.508(3) . ?
C10 C11 1.394(3) . ?
C10 C15 1.429(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(3) . ?
C12 C13 1.385(3) . ?
C12 C20 1.513(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(2) . ?
C14 C15 1.450(3) . ?
C14 C16 1.532(3) . ?
C16 C17 1.536(3) . ?
C16 C18 1.540(3) . ?
C16 C19 1.536(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.99(3) . ?
C19 H19B 1.00(2) . ?
C19 H19C 0.98(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.516(3) . ?
C22 H22A 0.92(2) . ?
C22 H22B 0.97(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.93(2) . ?
C24 H24B 1.00(3) . ?
C24 H24C 1.07(3) . ?
C25 C26 1.381(3) . ?
C25 C30 1.407(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(3) . ?
C30 C31 1.501(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.96(2) . ?
C32 H32B 0.97(2) . ?
C32 C33 1.510(2) . ?
C33 C34 1.396(2) . ?
C33 C38 1.425(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(2) . ?
C35 C36 1.395(2) . ?
C35 C43 1.511(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(2) . ?
C37 C38 1.449(2) . ?
C37 C39 1.534(2) . ?
C39 C40 1.537(3) . ?
C39 C41 1.539(2) . ?
C39 C42 1.541(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.95(2) . ?
C44 H44B 1.00(2) . ?
C44 C45 1.509(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

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 O3 116.95(5) . . ?
O2 K1 O1 90.81(5) . . ?
O2 K1 O3 117.36(5) . . ?
O5 K1 O1 132.82(5) . . ?
O5 K1 O2 94.75(4) . . ?
O5 K1 O3 101.65(5) . . ?
K1 K2 H19A 100.7(6) . . ?
O2 K2 K1 47.03(3) . . ?
O2 K2 O4 87.57(4) . . ?
O2 K2 O5 92.83(4) . . ?
O2 K2 O6 134.85(4) . . ?
O2 K2 N2 148.50(5) . . ?
O2 K2 C19 58.97(5) . . ?
O2 K2 C24 66.93(5) . . ?
O2 K2 C32 136.91(4) . . ?
O2 K2 C38 113.10(4) . . ?
O2 K2 C44 170.05(5) . . ?
O2 K2 H19A 54.6(6) . . ?
O4 K2 K1 100.43(3) . . ?
O4 K2 C19 96.99(5) . . ?
O4 K2 C24 23.97(5) . . ?
O4 K2 C32 83.31(4) . . ?
O4 K2 C38 122.62(4) . . ?
O4 K2 C44 82.49(5) . . ?
O4 K2 H19A 86.2(5) . . ?
O5 K2 K1 46.22(3) . . ?
O5 K2 O4 113.67(4) . . ?
O5 K2 O6 131.71(4) . . ?
O5 K2 N2 78.64(4) . . ?
O5 K2 C19 137.84(5) . . ?
O5 K2 C24 124.18(5) . . ?
O5 K2 C32 54.01(4) . . ?
O5 K2 C38 22.91(4) . . ?
O5 K2 C44 90.69(4) . . ?
O5 K2 H19A 142.2(6) . . ?
O6 K2 K1 177.78(3) . . ?
O6 K2 O4 81.13(4) . . ?
O6 K2 N2 63.88(4) . . ?
O6 K2 C19 79.14(5) . . ?
O6 K2 C24 88.49(5) . . ?
O6 K2 C32 85.09(4) . . ?
O6 K2 C38 109.74(4) . . ?
O6 K2 C44 43.93(4) . . ?
O6 K2 H19A 81.0(6) . . ?
N2 K2 K1 115.13(4) . . ?
N2 K2 O4 68.98(4) . . ?
N2 K2 C19 141.72(5) . . ?
N2 K2 C24 92.73(5) . . ?
N2 K2 C32 24.64(4) . . ?
N2 K2 C38 67.27(4) . . ?
N2 K2 C44 24.33(5) . . ?
N2 K2 H19A 139.1(5) . . ?
C19 K2 K1 102.16(4) . . ?
C19 K2 H19A 11.4(5) . . ?
C24 K2 K1 93.56(4) . . ?
C24 K2 C19 75.98(6) . . ?
C24 K2 C32 106.70(5) . . ?
C24 K2 C44 103.46(5) . . ?
C24 K2 H19A 64.7(5) . . ?
C32 K2 K1 93.51(3) . . ?
C32 K2 C19 163.97(5) . . ?
C32 K2 H19A 163.7(6) . . ?
C38 K2 K1 68.10(3) . . ?
C38 K2 C19 140.03(5) . . ?
C38 K2 C24 140.80(5) . . ?
C38 K2 C32 44.43(4) . . ?
C38 K2 C44 72.37(4) . . ?
C38 K2 H19A 149.9(5) . . ?
C44 K2 K1 134.53(4) . . ?
C44 K2 C19 122.70(5) . . ?
C44 K2 C32 41.34(5) . . ?
C44 K2 H19A 124.8(6) . . ?
C1 O1 K1 137.59(15) . . ?
C2 O1 K1 106.81(12) . . ?
C2 O1 C1 115.54(19) . . ?
K1 O2 K2 85.51(4) . . ?
C15 O2 K1 119.27(11) . . ?
C15 O2 K2 153.16(12) . . ?
C22 O3 K1 110.45(13) . . ?
C22 O3 C23 112.71(18) . . ?
C23 O3 K1 111.67(18) . . ?
C24 O4 K2 103.40(11) . . ?
C25 O4 K2 115.42(10) . . ?
C25 O4 C24 117.18(15) . . ?
K1 O5 K2 86.05(4) . . ?
C38 O5 K1 157.26(11) . . ?
C38 O5 K2 105.47(10) . . ?
C45 O6 K2 116.96(11) . . ?
C46 O6 K2 127.37(13) . . ?
C46 O6 C45 110.92(16) . . ?
C8 N1 K1 115.37(11) . . ?
C8 N1 C9 110.95(14) . . ?
C9 N1 K1 102.43(11) . . ?
C21 N1 K1 108.57(11) . . ?
C21 N1 C8 109.62(15) . . ?
C21 N1 C9 109.61(14) . . ?
C31 N2 K2 117.62(11) . . ?
C31 N2 C32 109.32(14) . . ?
C32 N2 K2 104.52(10) . . ?
C44 N2 K2 104.65(11) . . ?
C44 N2 C31 109.56(15) . . ?
C44 N2 C32 111.00(13) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 K1 49.74(10) . . ?
O1 C2 C7 118.58(18) . . ?
C3 C2 K1 118.08(15) . . ?
C3 C2 O1 119.6(2) . . ?
C3 C2 C7 121.7(2) . . ?
C7 C2 K1 97.36(12) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C8 120.28(18) . . ?
C6 C7 C2 117.27(18) . . ?
C6 C7 C8 122.44(18) . . ?
N1 C8 C7 112.30(15) . . ?
N1 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
K1 C9 H9A 71.4(13) . . ?
K1 C9 H9B 157.0(13) . . ?
N1 C9 K1 52.89(9) . . ?
N1 C9 H9A 105.6(13) . . ?
N1 C9 H9B 107.0(13) . . ?
N1 C9 C10 115.48(15) . . ?
H9A C9 H9B 109.2(19) . . ?
C10 C9 K1 91.21(11) . . ?
C10 C9 H9A 110.2(14) . . ?
C10 C9 H9B 109.3(13) . . ?
C11 C10 C9 117.96(18) . . ?
C11 C10 C15 121.04(18) . . ?
C15 C10 C9 120.97(16) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.41(18) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 117.19(17) . . ?
C11 C12 C20 121.46(19) . . ?
C13 C12 C20 121.31(19) . . ?
C12 C13 H13 118.0 . . ?
C12 C13 C14 123.98(18) . . ?
C14 C13 H13 118.0 . . ?
C13 C14 C15 118.84(17) . . ?
C13 C14 C16 120.84(17) . . ?
C15 C14 C16 120.30(15) . . ?
O2 C15 K1 41.38(8) . . ?
O2 C15 C10 121.08(17) . . ?
O2 C15 C14 122.40(17) . . ?
C10 C15 K1 94.08(11) . . ?
C10 C15 C14 116.52(16) . . ?
C14 C15 K1 135.78(11) . . ?
C14 C16 C17 110.51(16) . . ?
C14 C16 C18 113.14(16) . . ?
C14 C16 C19 109.43(17) . . ?
C17 C16 C18 106.47(17) . . ?
C17 C16 C19 110.61(17) . . ?
C19 C16 C18 106.59(17) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
K2 C19 H19A 32.2(14) . . ?
K2 C19 H19B 135.0(14) . . ?
K2 C19 H19C 82.3(14) . . ?
C16 C19 K2 102.76(12) . . ?
C16 C19 H19A 111.4(15) . . ?
C16 C19 H19B 116.9(14) . . ?
C16 C19 H19C 111.6(15) . . ?
H19A C19 H19B 108.4(19) . . ?
H19A C19 H19C 107(2) . . ?
H19B C19 H19C 101(2) . . ?
C12 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
C12 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 H21A 108.8 . . ?
N1 C21 H21B 108.8 . . ?
N1 C21 C22 114.01(17) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
K1 C22 H22A 84.9(14) . . ?
K1 C22 H22B 156.2(14) . . ?
O3 C22 K1 47.13(10) . . ?
O3 C22 C21 108.06(16) . . ?
O3 C22 H22A 110.9(14) . . ?
O3 C22 H22B 109.1(14) . . ?
C21 C22 K1 81.92(11) . . ?
C21 C22 H22A 110.1(14) . . ?
C21 C22 H22B 110.1(15) . . ?
H22A C22 H22B 109(2) . . ?
K1 C23 H23A 82.1 . . ?
K1 C23 H23B 155.6 . . ?
K1 C23 H23C 85.4 . . ?
O3 C23 K1 46.19(14) . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
K2 C24 H24A 162.8(15) . . ?
K2 C24 H24B 72.8(14) . . ?
K2 C24 H24C 82.7(12) . . ?
O4 C24 K2 52.63(9) . . ?
O4 C24 H24A 110.7(14) . . ?
O4 C24 H24B 105.7(14) . . ?
O4 C24 H24C 110.4(12) . . ?
H24A C24 H24B 112.4(19) . . ?
H24A C24 H24C 109.9(19) . . ?
H24B C24 H24C 107.5(19) . . ?
O4 C25 C26 123.44(16) . . ?
O4 C25 C30 115.35(16) . . ?
C26 C25 C30 121.20(17) . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.35(18) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.55(19) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.55(18) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 C31 121.12(18) . . ?
C29 C30 C25 117.84(18) . . ?
C29 C30 C31 120.77(17) . . ?
N2 C31 C30 115.68(16) . . ?
N2 C31 H31A 108.4 . . ?
N2 C31 H31B 108.4 . . ?
C30 C31 H31A 108.4 . . ?
C30 C31 H31B 108.4 . . ?
H31A C31 H31B 107.4 . . ?
K2 C32 H32A 84.4(11) . . ?
K2 C32 H32B 162.3(12) . . ?
N2 C32 K2 50.83(8) . . ?
N2 C32 H32A 108.1(11) . . ?
N2 C32 H32B 111.5(12) . . ?
N2 C32 C33 115.02(14) . . ?
H32A C32 H32B 104.7(16) . . ?
C33 C32 K2 82.50(9) . . ?
C33 C32 H32A 109.0(11) . . ?
C33 C32 H32B 108.1(11) . . ?
C34 C33 C32 118.61(16) . . ?
C34 C33 C38 121.48(15) . . ?
C38 C33 C32 119.88(15) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.84(16) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 C36 117.21(16) . . ?
C34 C35 C43 121.35(16) . . ?
C36 C35 C43 121.43(16) . . ?
C35 C36 H36 118.1 . . ?
C37 C36 C35 123.89(16) . . ?
C37 C36 H36 118.1 . . ?
C36 C37 C38 118.93(16) . . ?
C36 C37 C39 120.69(15) . . ?
C38 C37 C39 120.38(15) . . ?
O5 C38 K2 51.61(8) . . ?
O5 C38 C33 121.13(15) . . ?
O5 C38 C37 122.37(16) . . ?
C33 C38 K2 92.02(10) . . ?
C33 C38 C37 116.50(15) . . ?
C37 C38 K2 128.28(11) . . ?
C37 C39 C40 113.01(15) . . ?
C37 C39 C41 110.19(15) . . ?
C37 C39 C42 109.30(15) . . ?
C40 C39 C41 107.56(16) . . ?
C40 C39 C42 106.83(16) . . ?
C41 C39 C42 109.87(16) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C35 C43 H43A 109.5 . . ?
C35 C43 H43B 109.5 . . ?
C35 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
K2 C44 H44A 81.1(13) . . ?
K2 C44 H44B 159.4(13) . . ?
N2 C44 K2 51.02(9) . . ?
N2 C44 H44A 108.5(13) . . ?
N2 C44 H44B 108.5(13) . . ?
N2 C44 C45 114.73(15) . . ?
H44A C44 H44B 107.7(17) . . ?
C45 C44 K2 84.85(11) . . ?
C45 C44 H44A 108.3(12) . . ?
C45 C44 H44B 108.9(13) . . ?
O6 C45 C44 110.24(15) . . ?
O6 C45 H45A 109.6 . . ?
O6 C45 H45B 109.6 . . ?
C44 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
O6 C46 H46A 109.5 . . ?
O6 C46 H46B 109.5 . . ?
O6 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O1 C2 C3 103.16(19) . . . . ?
K1 O1 C2 C7 -74.3(2) . . . . ?
K1 O2 C15 C10 -56.0(2) . . . . ?
K1 O2 C15 C14 124.31(15) . . . . ?
K1 O3 C22 C21 -59.72(18) . . . . ?
K1 O5 C38 K2 -118.4(3) . . . . ?
K1 O5 C38 C33 176.79(19) . . . . ?
K1 O5 C38 C37 -2.7(4) . . . . ?
K1 N1 C8 C7 -47.13(19) . . . . ?
K1 N1 C9 C10 -70.65(17) . . . . ?
K1 N1 C21 C22 -35.83(18) . . . . ?
K1 C2 C3 C4 -121.4(2) . . . . ?
K1 C2 C7 C6 131.20(16) . . . . ?
K1 C2 C7 C8 -50.22(18) . . . . ?
K1 C9 C10 C11 -148.45(15) . . . . ?
K1 C9 C10 C15 33.48(17) . . . . ?
K2 O2 C15 K1 -155.3(3) . . . . ?
K2 O2 C15 C10 148.65(19) . . . . ?
K2 O2 C15 C14 -31.0(4) . . . . ?
K2 O4 C25 C26 116.47(17) . . . . ?
K2 O4 C25 C30 -65.09(18) . . . . ?
K2 O5 C38 C33 -64.80(16) . . . . ?
K2 O5 C38 C37 115.69(14) . . . . ?
K2 O6 C45 C44 -22.97(19) . . . . ?
K2 N2 C31 C30 -53.2(2) . . . . ?
K2 N2 C32 C33 -55.53(16) . . . . ?
K2 N2 C44 C45 -60.01(17) . . . . ?
K2 C32 C33 C34 -136.20(14) . . . . ?
K2 C32 C33 C38 45.94(14) . . . . ?
K2 C44 C45 O6 16.25(14) . . . . ?
O1 C2 C3 C4 -178.8(2) . . . . ?
O1 C2 C7 C6 178.99(18) . . . . ?
O1 C2 C7 C8 -2.4(3) . . . . ?
O4 C25 C26 C27 179.09(17) . . . . ?
O4 C25 C30 C29 179.93(16) . . . . ?
O4 C25 C30 C31 -6.0(2) . . . . ?
N1 C9 C10 C11 -99.6(2) . . . . ?
N1 C9 C10 C15 82.3(2) . . . . ?
N1 C21 C22 K1 27.26(14) . . . . ?
N1 C21 C22 O3 67.0(2) . . . . ?
N2 C32 C33 C34 -96.05(19) . . . . ?
N2 C32 C33 C38 86.1(2) . . . . ?
N2 C44 C45 O6 58.8(2) . . . . ?
C1 O1 C2 K1 -177.9(3) . . . . ?
C1 O1 C2 C3 -74.7(3) . . . . ?
C1 O1 C2 C7 107.8(3) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C2 C7 C8 N1 74.8(2) . . . . ?
C3 C2 C7 C6 1.6(3) . . . . ?
C3 C2 C7 C8 -179.84(19) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C4 C5 C6 C7 -1.0(3) . . . . ?
C5 C6 C7 C2 -0.4(3) . . . . ?
C5 C6 C7 C8 -178.94(19) . . . . ?
C6 C7 C8 N1 -106.7(2) . . . . ?
C7 C2 C3 C4 -1.4(3) . . . . ?
C8 N1 C9 K1 123.65(15) . . . . ?
C8 N1 C9 C10 53.0(2) . . . . ?
C8 N1 C21 C22 -162.67(16) . . . . ?
C9 N1 C8 C7 -163.02(16) . . . . ?
C9 N1 C21 C22 75.3(2) . . . . ?
C9 C10 C11 C12 -179.74(18) . . . . ?
C9 C10 C15 K1 -33.96(17) . . . . ?
C9 C10 C15 O2 -0.6(3) . . . . ?
C9 C10 C15 C14 179.05(16) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C10 C11 C12 C20 178.3(2) . . . . ?
C11 C10 C15 K1 148.02(15) . . . . ?
C11 C10 C15 O2 -178.63(16) . . . . ?
C11 C10 C15 C14 1.0(3) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C12 C13 C14 C15 -1.3(3) . . . . ?
C12 C13 C14 C16 177.34(18) . . . . ?
C13 C14 C15 K1 -128.44(16) . . . . ?
C13 C14 C15 O2 -179.98(17) . . . . ?
C13 C14 C15 C10 0.4(2) . . . . ?
C13 C14 C16 C17 121.92(19) . . . . ?
C13 C14 C16 C18 2.6(3) . . . . ?
C13 C14 C16 C19 -116.04(19) . . . . ?
C14 C16 C19 K2 -82.08(14) . . . . ?
C15 C10 C11 C12 -1.7(3) . . . . ?
C15 C14 C16 C17 -59.5(2) . . . . ?
C15 C14 C16 C18 -178.75(17) . . . . ?
C15 C14 C16 C19 62.6(2) . . . . ?
C16 C14 C15 K1 52.9(2) . . . . ?
C16 C14 C15 O2 1.4(3) . . . . ?
C16 C14 C15 C10 -178.27(16) . . . . ?
C17 C16 C19 K2 39.89(18) . . . . ?
C18 C16 C19 K2 155.24(13) . . . . ?
C20 C12 C13 C14 -176.83(19) . . . . ?
C21 N1 C8 C7 75.78(19) . . . . ?
C21 N1 C9 K1 -115.13(14) . . . . ?
C21 N1 C9 C10 174.21(16) . . . . ?
C22 O3 C23 K1 125.0(2) . . . . ?
C23 O3 C22 K1 -125.7(2) . . . . ?
C23 O3 C22 C21 174.6(2) . . . . ?
C24 O4 C25 C26 -5.7(3) . . . . ?
C24 O4 C25 C30 172.74(17) . . . . ?
C25 O4 C24 K2 128.20(17) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C25 C30 C31 N2 76.6(2) . . . . ?
C26 C25 C30 C29 -1.6(3) . . . . ?
C26 C25 C30 C31 172.51(17) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
C27 C28 C29 C30 -0.2(3) . . . . ?
C28 C29 C30 C25 1.3(3) . . . . ?
C28 C29 C30 C31 -172.82(19) . . . . ?
C29 C30 C31 N2 -109.5(2) . . . . ?
C30 C25 C26 C27 0.7(3) . . . . ?
C31 N2 C32 K2 -126.75(15) . . . . ?
C31 N2 C32 C33 177.72(15) . . . . ?
C31 N2 C44 K2 126.97(14) . . . . ?
C31 N2 C44 C45 67.0(2) . . . . ?
C32 N2 C31 C30 65.7(2) . . . . ?
C32 N2 C44 K2 -112.21(14) . . . . ?
C32 N2 C44 C45 -172.22(16) . . . . ?
C32 C33 C34 C35 -178.65(16) . . . . ?
C32 C33 C38 K2 -49.47(15) . . . . ?
C32 C33 C38 O5 -4.3(2) . . . . ?
C32 C33 C38 C37 175.27(15) . . . . ?
C33 C34 C35 C36 2.2(2) . . . . ?
C33 C34 C35 C43 -176.77(16) . . . . ?
C34 C33 C38 K2 132.73(14) . . . . ?
C34 C33 C38 O5 177.94(15) . . . . ?
C34 C33 C38 C37 -2.5(2) . . . . ?
C34 C35 C36 C37 -0.1(3) . . . . ?
C35 C36 C37 C38 -3.3(3) . . . . ?
C35 C36 C37 C39 176.08(15) . . . . ?
C36 C37 C38 K2 -111.91(16) . . . . ?
C36 C37 C38 O5 -176.04(15) . . . . ?
C36 C37 C38 C33 4.4(2) . . . . ?
C36 C37 C39 C40 -2.5(2) . . . . ?
C36 C37 C39 C41 117.90(18) . . . . ?
C36 C37 C39 C42 -121.27(18) . . . . ?
C38 C33 C34 C35 -0.8(3) . . . . ?
C38 C37 C39 C40 176.88(16) . . . . ?
C38 C37 C39 C41 -62.8(2) . . . . ?
C38 C37 C39 C42 58.1(2) . . . . ?
C39 C37 C38 K2 68.7(2) . . . . ?
C39 C37 C38 O5 4.6(2) . . . . ?
C39 C37 C38 C33 -174.92(15) . . . . ?
C43 C35 C36 C37 178.86(16) . . . . ?
C44 N2 C31 C30 -172.48(16) . . . . ?
C44 N2 C32 K2 112.29(15) . . . . ?
C44 N2 C32 C33 56.8(2) . . . . ?
C46 O6 C45 C44 179.60(18) . . . . ?

_shelx_SHELXL_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_dm16262_0m
_database_code_depnum_ccdc_archive 'CCDC 1535882'
_audit_update_record             
;
2017-03-03 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;
_audit_creation_date             2017-01-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H106 K2 N6 O2'
_chemical_formula_sum            'C80 H106 K2 N6 O2'
_chemical_formula_weight         1261.90
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.1335(15)
_cell_length_b                   13.8361(9)
_cell_length_c                   24.8293(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.3480(10)
_cell_angle_gamma                90
_cell_volume                     7818.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    130
_cell_measurement_theta_max      27.396
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0490 before and 0.0424 after correction.
The Ratio of minimum to maximum transmission is 0.9481.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            79715
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.499
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         0.83
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10722
_reflns_number_total             14479
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.670
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         14479
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0734
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1249P)²+12.5605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2270
_refine_special_details          ?
_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. Restrained distances
 C80-C79
 1.52 with sigma of 0.02
3. Rigid bond restraints
 N4, C79
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C79, C80
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
N4 \\sim C77 \\sim C78 \\sim C79 \\sim C80: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01
C17 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C80) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C21(H21A,H21B), C22(H22A,H22B), C26(H26A,H26B), C35(H35A,H35B),
 C36(H36A,H36B), C37(H37A,H37B), C39(H39A,H39B), C41(H41A,H41B), C66(H66A,H66B),
  C76(H76A,H76B), C77(H77A,H77B), C79(H79A,H79B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C23(H23),
 C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C43(H43), C45(H45),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C61(H61), C62(H62),
 C63(H63), C64(H64), C65(H65), C69(H69), C70(H70), C71(H71), C72(H72)
5.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C38(H38A,H38B,H38C), C40(H40A,
 H40B,H40C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C58(H58A,H58B,H58C),
 C59(H59A,H59B,H59C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C78(H78A,H78B,
 H78C), C80(H80A,H80B,H80C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.39531(3) 0.23428(5) 0.61075(3) 0.02566(17) Uani 1 1 d . . . . .
K2 K 0.29384(3) 0.45740(5) 0.57182(3) 0.02950(18) Uani 1 1 d . . . . .
O1 O 0.34907(9) 0.36957(16) 0.65913(8) 0.0296(5) Uani 1 1 d . . . . .
O2 O 0.32886(10) 0.30822(15) 0.52540(8) 0.0278(5) Uani 1 1 d . . . . .
N1 N 0.48892(11) 0.35296(18) 0.67706(10) 0.0258(5) Uani 1 1 d . . . . .
N2 N 0.51331(10) 0.19085(17) 0.59211(10) 0.0232(5) Uani 1 1 d . . . . .
N3 N 0.36289(11) 0.51786(18) 0.48686(10) 0.0267(5) Uani 1 1 d . . . . .
N4 N 0.31240(18) 0.6659(2) 0.56511(15) 0.0542(8) Uani 1 1 d . U . . .
N5 N 0.61031(12) 0.1806(2) 0.77199(11) 0.0357(6) Uani 1 1 d . . . . .
N6 N 0.27635(12) 0.7142(2) 0.37338(12) 0.0362(7) Uani 1 1 d . . . . .
C1 C 0.46330(14) 0.4515(2) 0.67765(14) 0.0307(7) Uani 1 1 d . . . . .
H1A H 0.442448 0.467398 0.640312 0.037 Uiso 1 1 calc R . . . .
H1B H 0.495604 0.498698 0.687527 0.037 Uiso 1 1 calc R . . . .
C2 C 0.42117(14) 0.4620(2) 0.71702(14) 0.0338(7) Uani 1 1 d . . . . .
C3 C 0.43722(15) 0.5187(3) 0.76337(16) 0.0430(9) Uani 1 1 d . . . . .
H3 H 0.474644 0.549169 0.769531 0.052 Uiso 1 1 calc R . . . .
C4 C 0.40036(16) 0.5324(3) 0.80095(16) 0.0461(10) Uani 1 1 d . . . . .
C5 C 0.34668(15) 0.4832(3) 0.79098(14) 0.0417(9) Uani 1 1 d . . . . .
H5 H 0.321327 0.489514 0.816929 0.050 Uiso 1 1 calc R . . . .
C6 C 0.32819(14) 0.4250(3) 0.74493(13) 0.0335(7) Uani 1 1 d . . . . .
C7 C 0.36502(14) 0.4162(2) 0.70480(12) 0.0289(7) Uani 1 1 d . . . . .
C8 C 0.26933(15) 0.3695(3) 0.73490(13) 0.0362(8) Uani 1 1 d . . . . .
C9 C 0.28155(17) 0.2606(3) 0.73350(16) 0.0431(9) Uani 1 1 d . . . . .
H9A H 0.244239 0.225283 0.727007 0.065 Uiso 1 1 calc GR . . . .
H9B H 0.304923 0.240506 0.768607 0.065 Uiso 1 1 calc GR . . . .
H9C H 0.303305 0.246573 0.703989 0.065 Uiso 1 1 calc GR . . . .
C10 C 0.23366(17) 0.3865(3) 0.78081(15) 0.0489(10) Uani 1 1 d . . . . .
H10A H 0.225838 0.455779 0.783661 0.073 Uiso 1 1 calc GR . . . .
H10B H 0.256106 0.363228 0.815647 0.073 Uiso 1 1 calc GR . . . .
H10C H 0.196340 0.351413 0.772325 0.073 Uiso 1 1 calc GR . . . .
C11 C 0.23015(13) 0.4059(3) 0.68219(13) 0.0333(7) Uani 1 1 d . . . . .
C12 C 0.20569(16) 0.3456(3) 0.63926(14) 0.0412(8) Uani 1 1 d . . . . .
H12 H 0.215061 0.278667 0.640931 0.049 Uiso 1 1 calc R . . . .
C13 C 0.16783(17) 0.3817(4) 0.59410(17) 0.0559(12) Uani 1 1 d . . . . .
H13 H 0.151881 0.339588 0.565006 0.067 Uiso 1 1 calc R . . . .
C14 C 0.15312(18) 0.4785(5) 0.59108(19) 0.0674(14) Uani 1 1 d . . . . .
H14 H 0.126375 0.502860 0.560550 0.081 Uiso 1 1 calc R . . . .
C15 C 0.1779(2) 0.5396(4) 0.6332(2) 0.0671(13) Uani 1 1 d . . . . .
H15 H 0.168572 0.606582 0.631373 0.081 Uiso 1 1 calc R . . . .
C16 C 0.21603(18) 0.5032(3) 0.67769(17) 0.0523(10) Uani 1 1 d . . . . .
H16 H 0.233091 0.546033 0.706032 0.063 Uiso 1 1 calc R . . . .
C17 C 0.42073(19) 0.6052(4) 0.84861(19) 0.0590(11) Uani 1 1 d . U . . .
C18 C 0.37630(18) 0.5995(4) 0.88992(18) 0.0634(13) Uani 1 1 d . . . . .
H18A H 0.337174 0.619649 0.871309 0.095 Uiso 1 1 calc GR . . . .
H18B H 0.389647 0.642318 0.921099 0.095 Uiso 1 1 calc GR . . . .
H18C H 0.374505 0.532888 0.902974 0.095 Uiso 1 1 calc GR . . . .
C19 C 0.4194(2) 0.7072(3) 0.82557(19) 0.0572(11) Uani 1 1 d . . . . .
H19A H 0.447012 0.711932 0.800051 0.086 Uiso 1 1 calc GR . . . .
H19B H 0.430599 0.753305 0.855583 0.086 Uiso 1 1 calc GR . . . .
H19C H 0.379600 0.722057 0.806229 0.086 Uiso 1 1 calc GR . . . .
C20 C 0.4803(2) 0.5791(5) 0.8791(2) 0.0754(12) Uani 1 1 d . U . . .
C21 C 0.5233(3) 0.6520(5) 0.8896(3) 0.0972(15) Uani 1 1 d . U . . .
H21A H 0.507347 0.705482 0.909058 0.117 Uiso 1 1 calc R . . . .
H21B H 0.530063 0.677783 0.854083 0.117 Uiso 1 1 calc R . . . .
C22 C 0.5806(3) 0.6237(7) 0.9219(3) 0.1195(18) Uani 1 1 d . U . . .
H22A H 0.610529 0.635079 0.898759 0.143 Uiso 1 1 calc R . . . .
H22B H 0.589306 0.668987 0.953228 0.143 Uiso 1 1 calc R . . . .
C23 C 0.5893(4) 0.5291(7) 0.9433(4) 0.1210(18) Uani 1 1 d . U . . .
H23 H 0.622307 0.514496 0.970826 0.145 Uiso 1 1 calc R . . . .
C24 C 0.5493(3) 0.4585(7) 0.9234(3) 0.1171(18) Uani 1 1 d . U . . .
H24 H 0.558456 0.392476 0.931174 0.141 Uiso 1 1 calc R . . . .
C25 C 0.4940(3) 0.4841(6) 0.8913(3) 0.0999(15) Uani 1 1 d . U . . .
H25 H 0.466371 0.434962 0.878132 0.120 Uiso 1 1 calc R . . . .
C26 C 0.52025(14) 0.3231(2) 0.73187(12) 0.0287(7) Uani 1 1 d . . . . .
H26A H 0.509105 0.366806 0.759877 0.034 Uiso 1 1 calc R . . . .
H26B H 0.563121 0.329454 0.733247 0.034 Uiso 1 1 calc R . . . .
C27 C 0.50631(14) 0.2205(2) 0.74518(12) 0.0306(7) Uani 1 1 d . . . . .
C28 C 0.44755(15) 0.1915(3) 0.73908(14) 0.0383(8) Uani 1 1 d . . . . .
H28 H 0.417494 0.237980 0.728170 0.046 Uiso 1 1 calc R . . . .
C29 C 0.43194(18) 0.0979(3) 0.74840(17) 0.0511(10) Uani 1 1 d . . . . .
H29 H 0.391663 0.080310 0.743990 0.061 Uiso 1 1 calc R . . . .
C30 C 0.4751(2) 0.0297(3) 0.76417(18) 0.0561(11) Uani 1 1 d . . . . .
H30 H 0.464654 -0.035487 0.769690 0.067 Uiso 1 1 calc R . . . .
C31 C 0.53375(18) 0.0560(3) 0.77197(16) 0.0444(9) Uani 1 1 d . . . . .
H31 H 0.563280 0.008787 0.783127 0.053 Uiso 1 1 calc R . . . .
C32 C 0.54996(15) 0.1513(2) 0.76361(13) 0.0331(7) Uani 1 1 d . . . . .
C33 C 0.65335(17) 0.1043(3) 0.76889(17) 0.0485(9) Uani 1 1 d . . . . .
H33A H 0.655836 0.061691 0.800765 0.073 Uiso 1 1 calc GR . . . .
H33B H 0.691901 0.133362 0.768506 0.073 Uiso 1 1 calc GR . . . .
H33C H 0.641154 0.066652 0.735336 0.073 Uiso 1 1 calc GR . . . .
C34 C 0.62770(19) 0.2380(3) 0.82164(15) 0.0487(10) Uani 1 1 d . . . . .
H34A H 0.598551 0.288926 0.823001 0.073 Uiso 1 1 calc GR . . . .
H34B H 0.666191 0.267401 0.821398 0.073 Uiso 1 1 calc GR . . . .
H34C H 0.630007 0.196193 0.853812 0.073 Uiso 1 1 calc GR . . . .
C35 C 0.52950(13) 0.3531(2) 0.63780(12) 0.0258(6) Uani 1 1 d . . . . .
H35A H 0.562515 0.397448 0.651316 0.031 Uiso 1 1 calc R . . . .
H35B H 0.508611 0.378693 0.602371 0.031 Uiso 1 1 calc R . . . .
C36 C 0.55429(13) 0.2541(2) 0.62828(12) 0.0249(6) Uani 1 1 d . . . . .
H36A H 0.590143 0.262719 0.612222 0.030 Uiso 1 1 calc R . . . .
H36B H 0.566011 0.221535 0.664092 0.030 Uiso 1 1 calc R . . . .
C37 C 0.52584(14) 0.0885(2) 0.60591(13) 0.0299(7) Uani 1 1 d . . . . .
H37A H 0.496204 0.048348 0.582191 0.036 Uiso 1 1 calc R . . . .
H37B H 0.520788 0.077815 0.644220 0.036 Uiso 1 1 calc R . . . .
C38 C 0.58667(16) 0.0529(3) 0.60003(15) 0.0403(8) Uani 1 1 d . . . . .
H38A H 0.593075 0.065313 0.562689 0.060 Uiso 1 1 calc GR . . . .
H38B H 0.589580 -0.016696 0.607442 0.060 Uiso 1 1 calc GR . . . .
H38C H 0.616503 0.087066 0.626160 0.060 Uiso 1 1 calc GR . . . .
C39 C 0.51698(14) 0.2136(2) 0.53483(12) 0.0286(7) Uani 1 1 d . . . . .
H39A H 0.558372 0.206721 0.530099 0.034 Uiso 1 1 calc R . . . .
H39B H 0.505670 0.282087 0.527685 0.034 Uiso 1 1 calc R . . . .
C40 C 0.47881(17) 0.1513(3) 0.49252(14) 0.0393(8) Uani 1 1 d . . . . .
H40A H 0.479765 0.176572 0.455823 0.059 Uiso 1 1 calc GR . . . .
H40B H 0.438297 0.152068 0.499115 0.059 Uiso 1 1 calc GR . . . .
H40C H 0.493667 0.084780 0.495237 0.059 Uiso 1 1 calc GR . . . .
C41 C 0.40608(14) 0.4390(2) 0.48736(13) 0.0277(7) Uani 1 1 d . . . . .
H41A H 0.421002 0.420040 0.525796 0.033 Uiso 1 1 calc R . . . .
H41B H 0.439799 0.463573 0.471860 0.033 Uiso 1 1 calc R . . . .
C42 C 0.38184(13) 0.3507(2) 0.45569(12) 0.0252(6) Uani 1 1 d . . . . .
C43 C 0.39688(13) 0.3302(2) 0.40547(13) 0.0283(7) Uani 1 1 d . . . . .
H43 H 0.424486 0.370769 0.392381 0.034 Uiso 1 1 calc R . . . .
C44 C 0.37302(14) 0.2522(2) 0.37325(12) 0.0295(7) Uani 1 1 d . . . . .
C45 C 0.33289(14) 0.1952(2) 0.39382(12) 0.0295(7) Uani 1 1 d . . . . .
H45 H 0.315512 0.142510 0.372241 0.035 Uiso 1 1 calc R . . . .
C46 C 0.31651(14) 0.2109(2) 0.44468(12) 0.0280(7) Uani 1 1 d . . . . .
C47 C 0.34178(13) 0.2902(2) 0.47772(12) 0.0251(6) Uani 1 1 d . . . . .
C48 C 0.26963(15) 0.1496(2) 0.46509(13) 0.0307(7) Uani 1 1 d . . . . .
C49 C 0.24783(19) 0.0658(3) 0.42595(15) 0.0465(9) Uani 1 1 d . . . . .
H49A H 0.227919 0.091952 0.390798 0.070 Uiso 1 1 calc GR . . . .
H49B H 0.220311 0.025780 0.441926 0.070 Uiso 1 1 calc GR . . . .
H49C H 0.281382 0.026387 0.420195 0.070 Uiso 1 1 calc GR . . . .
C50 C 0.21629(15) 0.2132(3) 0.46875(15) 0.0395(8) Uani 1 1 d . . . . .
H50A H 0.228107 0.265633 0.494958 0.059 Uiso 1 1 calc GR . . . .
H50B H 0.185787 0.174088 0.480992 0.059 Uiso 1 1 calc GR . . . .
H50C H 0.200855 0.240632 0.432637 0.059 Uiso 1 1 calc GR . . . .
C51 C 0.29562(14) 0.1027(2) 0.52038(12) 0.0272(6) Uani 1 1 d . . . . .
C52 C 0.27095(14) 0.1138(2) 0.56724(13) 0.0308(7) Uani 1 1 d . . . . .
H52 H 0.237489 0.153994 0.566238 0.037 Uiso 1 1 calc R . . . .
C53 C 0.29500(16) 0.0663(2) 0.61556(14) 0.0366(8) Uani 1 1 d . . . . .
H53 H 0.277612 0.074374 0.647142 0.044 Uiso 1 1 calc R . . . .
C54 C 0.34366(16) 0.0077(2) 0.61824(14) 0.0375(8) Uani 1 1 d . . . . .
H54 H 0.359918 -0.024034 0.651443 0.045 Uiso 1 1 calc R . . . .
C55 C 0.36850(16) -0.0043(2) 0.57201(15) 0.0367(8) Uani 1 1 d . . . . .
H55 H 0.401785 -0.045000 0.573193 0.044 Uiso 1 1 calc R . . . .
C56 C 0.34472(15) 0.0432(2) 0.52389(14) 0.0331(7) Uani 1 1 d . . . . .
H56 H 0.362393 0.034855 0.492493 0.040 Uiso 1 1 calc R . . . .
C57 C 0.38967(15) 0.2377(3) 0.31634(13) 0.0352(8) Uani 1 1 d . . . . .
C58 C 0.3562(2) 0.1531(3) 0.28509(14) 0.0455(9) Uani 1 1 d . . . . .
H58A H 0.366414 0.092958 0.305449 0.068 Uiso 1 1 calc GR . . . .
H58B H 0.366952 0.147773 0.248786 0.068 Uiso 1 1 calc GR . . . .
H58C H 0.313814 0.164457 0.281072 0.068 Uiso 1 1 calc GR . . . .
C59 C 0.45574(18) 0.2156(4) 0.32393(17) 0.0571(12) Uani 1 1 d . . . . .
H59A H 0.478121 0.271433 0.340689 0.086 Uiso 1 1 calc GR . . . .
H59B H 0.466408 0.202233 0.288212 0.086 Uiso 1 1 calc GR . . . .
H59C H 0.464810 0.159084 0.347727 0.086 Uiso 1 1 calc GR . . . .
C60 C 0.37288(15) 0.3296(3) 0.28196(13) 0.0342(7) Uani 1 1 d . . . . .
C61 C 0.40493(19) 0.3622(4) 0.24324(16) 0.0539(11) Uani 1 1 d . . . . .
H61 H 0.439121 0.328085 0.238014 0.065 Uiso 1 1 calc R . . . .
C62 C 0.3877(2) 0.4438(4) 0.21220(18) 0.0702(16) Uani 1 1 d . . . . .
H62 H 0.410473 0.465829 0.186377 0.084 Uiso 1 1 calc R . . . .
C63 C 0.3380(2) 0.4930(3) 0.21852(19) 0.0692(16) Uani 1 1 d . . . . .
H63 H 0.326467 0.549107 0.197189 0.083 Uiso 1 1 calc R . . . .
C64 C 0.3049(2) 0.4618(3) 0.25538(17) 0.0525(11) Uani 1 1 d . . . . .
H64 H 0.269925 0.495048 0.259261 0.063 Uiso 1 1 calc R . . . .
C65 C 0.32270(16) 0.3808(3) 0.28717(14) 0.0393(8) Uani 1 1 d . . . . .
H65 H 0.299859 0.360026 0.313200 0.047 Uiso 1 1 calc R . . . .
C66 C 0.33884(14) 0.5504(2) 0.43024(13) 0.0294(7) Uani 1 1 d . . . . .
H66A H 0.350560 0.503726 0.403930 0.035 Uiso 1 1 calc R . . . .
H66B H 0.356157 0.613855 0.423851 0.035 Uiso 1 1 calc R . . . .
C67 C 0.27263(14) 0.5592(2) 0.41963(12) 0.0276(7) Uani 1 1 d . . . . .
C68 C 0.24300(15) 0.6395(2) 0.39301(13) 0.0325(7) Uani 1 1 d . . . . .
C69 C 0.18202(15) 0.6448(3) 0.38762(16) 0.0417(8) Uani 1 1 d . . . . .
H69 H 0.161776 0.699337 0.370171 0.050 Uiso 1 1 calc R . . . .
C70 C 0.15056(16) 0.5717(3) 0.40737(17) 0.0486(10) Uani 1 1 d . . . . .
H70 H 0.109128 0.577119 0.403999 0.058 Uiso 1 1 calc R . . . .
C71 C 0.17915(16) 0.4911(3) 0.43194(15) 0.0428(9) Uani 1 1 d . . . . .
H71 H 0.157521 0.440292 0.444752 0.051 Uiso 1 1 calc R . . . .
C72 C 0.23959(15) 0.4852(2) 0.43765(13) 0.0335(7) Uani 1 1 d . . . . .
H72 H 0.259189 0.429469 0.454242 0.040 Uiso 1 1 calc R . . . .
C73 C 0.29779(16) 0.6865(3) 0.32365(14) 0.0397(8) Uani 1 1 d . . . . .
H73A H 0.319389 0.625428 0.329865 0.060 Uiso 1 1 calc GR . . . .
H73B H 0.323956 0.737020 0.314203 0.060 Uiso 1 1 calc GR . . . .
H73C H 0.264399 0.678595 0.293529 0.060 Uiso 1 1 calc GR . . . .
C74 C 0.2474(2) 0.8090(3) 0.3654(2) 0.0580(12) Uani 1 1 d . . . . .
H74A H 0.214662 0.805682 0.334339 0.087 Uiso 1 1 calc GR . . . .
H74B H 0.275772 0.857600 0.357986 0.087 Uiso 1 1 calc GR . . . .
H74C H 0.232453 0.826908 0.398541 0.087 Uiso 1 1 calc GR . . . .
C75 C 0.39207(16) 0.5983(2) 0.52001(15) 0.0350(8) Uani 1 1 d . . . . .
C76 C 0.35264(16) 0.6833(2) 0.52635(15) 0.0379(8) Uani 1 1 d . . . . .
H76A H 0.377506 0.740024 0.538972 0.045 Uiso 1 1 calc R . . . .
H76B H 0.329125 0.699325 0.490080 0.045 Uiso 1 1 calc R . . . .
C77 C 0.2526(2) 0.7053(4) 0.5421(2) 0.0710(12) Uani 1 1 d . U . . .
H77A H 0.225693 0.687538 0.567316 0.085 Uiso 1 1 calc R . . . .
H77B H 0.238255 0.672613 0.506780 0.085 Uiso 1 1 calc R . . . .
C78 C 0.2482(3) 0.8129(4) 0.5327(3) 0.0962(18) Uani 1 1 d . U . . .
H78A H 0.277251 0.832986 0.510607 0.144 Uiso 1 1 calc GR . . . .
H78B H 0.255919 0.846505 0.567989 0.144 Uiso 1 1 calc GR . . . .
H78C H 0.208694 0.829117 0.513322 0.144 Uiso 1 1 calc GR . . . .
C79 C 0.3434(3) 0.6961(5) 0.6204(2) 0.0962(15) Uani 1 1 d D U . . .
H79A H 0.385089 0.676841 0.623436 0.115 Uiso 1 1 calc R . . . .
H79B H 0.342607 0.767590 0.621423 0.115 Uiso 1 1 calc R . . . .
C80 C 0.3252(4) 0.6642(6) 0.6662(3) 0.133(3) Uani 1 1 d D U . . .
H80A H 0.287115 0.693311 0.668457 0.200 Uiso 1 1 calc GR . . . .
H80B H 0.354061 0.682581 0.698462 0.200 Uiso 1 1 calc GR . . . .
H80C H 0.321319 0.593696 0.664693 0.200 Uiso 1 1 calc GR . . . .
H75A H 0.4073(13) 0.577(2) 0.5556(14) 0.019(8) Uiso 1 1 d . . . . .
H75B H 0.4240(16) 0.621(3) 0.5036(14) 0.031(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.560(2) . ?
K1 O2 2.594(2) . ?
K1 N1 2.969(3) . ?
K1 N2 2.912(2) . ?
K1 C28 3.253(3) . ?
K1 C35 3.470(3) . ?
K1 C47 3.402(3) . ?
K1 C51 3.436(3) . ?
K1 C52 3.333(3) . ?
K1 C53 3.302(3) . ?
K1 C54 3.372(3) . ?
K1 C55 3.463(3) . ?
K2 O1 2.610(2) . ?
K2 O2 2.565(2) . ?
K2 N3 2.985(3) . ?
K2 N4 2.925(3) . ?
K2 C7 3.462(3) . ?
K2 C11 3.411(3) . ?
K2 C12 3.253(4) . ?
K2 C13 3.237(4) . ?
K2 C14 3.387(4) . ?
K2 C16 3.500(4) . ?
K2 C72 3.364(3) . ?
K2 C75 3.416(4) . ?
O1 C7 1.299(4) . ?
O2 C47 1.296(4) . ?
N1 C1 1.487(4) . ?
N1 C26 1.481(4) . ?
N1 C35 1.470(4) . ?
N2 C36 1.471(4) . ?
N2 C37 1.474(4) . ?
N2 C39 1.474(4) . ?
N3 C41 1.478(4) . ?
N3 C66 1.486(4) . ?
N3 C75 1.474(4) . ?
N4 C76 1.474(5) . ?
N4 C77 1.501(7) . ?
N4 C79 1.491(7) . ?
N5 C32 1.433(4) . ?
N5 C33 1.463(5) . ?
N5 C34 1.461(5) . ?
N6 C68 1.427(4) . ?
N6 C73 1.462(5) . ?
N6 C74 1.470(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.506(5) . ?
C2 C3 1.388(5) . ?
C2 C7 1.428(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(5) . ?
C4 C5 1.399(5) . ?
C4 C17 1.561(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(5) . ?
C6 C7 1.428(4) . ?
C6 C8 1.544(5) . ?
C8 C9 1.534(5) . ?
C8 C10 1.541(5) . ?
C8 C11 1.537(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.392(5) . ?
C11 C16 1.385(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.579(6) . ?
C17 C19 1.521(7) . ?
C17 C20 1.492(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.409(8) . ?
C20 C25 1.373(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.472(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.414(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.425(10) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.506(5) . ?
C27 C28 1.399(5) . ?
C27 C32 1.406(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.520(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.523(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.515(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.505(4) . ?
C42 C43 1.383(4) . ?
C42 C47 1.428(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(5) . ?
C44 C45 1.384(5) . ?
C44 C57 1.543(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.399(4) . ?
C46 C47 1.431(4) . ?
C46 C48 1.534(4) . ?
C48 C49 1.538(5) . ?
C48 C50 1.532(5) . ?
C48 C51 1.539(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.393(4) . ?
C51 C56 1.393(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.393(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.536(5) . ?
C57 C59 1.537(5) . ?
C57 C60 1.542(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.391(5) . ?
C60 C65 1.386(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.385(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.370(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.365(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.389(5) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.512(4) . ?
C67 C68 1.406(4) . ?
C67 C72 1.398(5) . ?
C68 C69 1.395(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.386(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.382(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.382(5) . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.514(5) . ?
C75 H75A 0.94(3) . ?
C75 H75B 0.96(4) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.508(8) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.354(9) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?

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 O2 81.88(7) . . ?
O1 K1 N1 70.12(7) . . ?
O1 K1 N2 135.08(7) . . ?
O1 K1 C28 77.66(8) . . ?
O1 K1 C35 89.85(7) . . ?
O1 K1 C47 100.33(7) . . ?
O1 K1 C51 113.94(7) . . ?
O1 K1 C52 96.25(8) . . ?
O1 K1 C53 98.17(8) . . ?
O1 K1 C54 118.16(8) . . ?
O1 K1 C55 139.32(8) . . ?
O2 K1 N1 120.07(7) . . ?
O2 K1 N2 112.73(7) . . ?
O2 K1 C28 158.95(8) . . ?
O2 K1 C35 110.46(7) . . ?
O2 K1 C47 19.65(7) . . ?
O2 K1 C51 56.35(7) . . ?
O2 K1 C52 65.30(7) . . ?
O2 K1 C53 89.43(8) . . ?
O2 K1 C54 104.35(8) . . ?
O2 K1 C55 95.67(8) . . ?
N1 K1 C28 56.75(8) . . ?
N1 K1 C35 24.86(7) . . ?
N1 K1 C47 120.97(7) . . ?
N1 K1 C51 172.82(7) . . ?
N1 K1 C52 163.25(8) . . ?
N1 K1 C53 144.75(8) . . ?
N1 K1 C54 135.56(8) . . ?
N1 K1 C55 139.25(8) . . ?
N2 K1 N1 65.87(7) . . ?
N2 K1 C28 85.65(8) . . ?
N2 K1 C35 45.33(7) . . ?
N2 K1 C47 94.63(7) . . ?
N2 K1 C51 108.98(7) . . ?
N2 K1 C52 128.65(8) . . ?
N2 K1 C53 123.06(8) . . ?
N2 K1 C54 99.70(8) . . ?
N2 K1 C55 83.42(8) . . ?
C28 K1 C35 74.60(8) . . ?
C28 K1 C47 177.32(9) . . ?
C28 K1 C51 129.12(8) . . ?
C28 K1 C52 111.94(8) . . ?
C28 K1 C53 88.65(9) . . ?
C28 K1 C54 81.36(9) . . ?
C28 K1 C55 96.61(9) . . ?
C47 K1 C35 103.71(7) . . ?
C47 K1 C51 53.28(7) . . ?
C47 K1 C55 86.07(8) . . ?
C51 K1 C35 148.16(7) . . ?
C51 K1 C55 41.23(8) . . ?
C52 K1 C35 171.85(8) . . ?
C52 K1 C47 69.92(8) . . ?
C52 K1 C51 23.69(8) . . ?
C52 K1 C54 42.18(8) . . ?
C52 K1 C55 48.09(8) . . ?
C53 K1 C35 159.49(8) . . ?
C53 K1 C47 93.42(8) . . ?
C53 K1 C51 42.02(8) . . ?
C53 K1 C52 24.24(8) . . ?
C53 K1 C54 23.82(9) . . ?
C53 K1 C55 41.15(9) . . ?
C54 K1 C35 138.02(8) . . ?
C54 K1 C47 101.21(8) . . ?
C54 K1 C51 48.74(8) . . ?
C54 K1 C55 23.30(9) . . ?
C55 K1 C35 127.93(8) . . ?
O1 K2 N3 118.23(7) . . ?
O1 K2 N4 116.83(10) . . ?
O1 K2 C7 18.79(7) . . ?
O1 K2 C11 56.86(7) . . ?
O1 K2 C12 67.03(8) . . ?
O1 K2 C13 91.66(9) . . ?
O1 K2 C14 105.21(9) . . ?
O1 K2 C16 72.64(8) . . ?
O1 K2 C72 156.27(8) . . ?
O1 K2 C75 108.60(8) . . ?
O2 K2 O1 81.46(7) . . ?
O2 K2 N3 69.86(7) . . ?
O2 K2 N4 134.94(9) . . ?
O2 K2 C7 99.30(7) . . ?
O2 K2 C11 114.19(8) . . ?
O2 K2 C12 97.26(9) . . ?
O2 K2 C13 100.56(11) . . ?
O2 K2 C14 121.46(12) . . ?
O2 K2 C16 136.85(9) . . ?
O2 K2 C72 74.86(8) . . ?
O2 K2 C75 90.27(8) . . ?
N3 K2 C7 119.79(8) . . ?
N3 K2 C11 171.59(8) . . ?
N3 K2 C12 164.04(9) . . ?
N3 K2 C13 145.48(9) . . ?
N3 K2 C14 136.51(10) . . ?
N3 K2 C16 153.20(9) . . ?
N3 K2 C72 54.55(8) . . ?
N3 K2 C75 25.50(8) . . ?
N4 K2 N3 65.22(8) . . ?
N4 K2 C7 99.62(10) . . ?
N4 K2 C11 109.92(9) . . ?
N4 K2 C12 127.61(10) . . ?
N4 K2 C13 118.33(13) . . ?
N4 K2 C14 94.46(13) . . ?
N4 K2 C16 87.99(10) . . ?
N4 K2 C72 82.14(9) . . ?
N4 K2 C75 45.70(9) . . ?
C7 K2 C16 62.23(8) . . ?
C11 K2 C7 53.10(8) . . ?
C11 K2 C16 23.07(9) . . ?
C11 K2 C75 146.53(9) . . ?
C12 K2 C7 70.46(8) . . ?
C12 K2 C11 23.95(9) . . ?
C12 K2 C14 42.36(12) . . ?
C12 K2 C16 40.98(10) . . ?
C12 K2 C72 114.03(9) . . ?
C12 K2 C75 170.46(9) . . ?
C13 K2 C7 94.16(9) . . ?
C13 K2 C11 42.53(9) . . ?
C13 K2 C12 24.67(10) . . ?
C13 K2 C14 23.91(13) . . ?
C13 K2 C16 47.92(11) . . ?
C13 K2 C72 91.09(9) . . ?
C13 K2 C75 158.33(11) . . ?
C14 K2 C7 100.61(9) . . ?
C14 K2 C11 48.69(9) . . ?
C14 K2 C16 40.66(11) . . ?
C14 K2 C75 136.50(12) . . ?
C72 K2 C7 172.81(8) . . ?
C72 K2 C11 132.93(8) . . ?
C72 K2 C14 86.15(10) . . ?
C72 K2 C16 124.91(9) . . ?
C72 K2 C75 73.56(8) . . ?
C75 K2 C7 102.62(8) . . ?
C75 K2 C16 130.26(10) . . ?
K1 O1 K2 97.71(7) . . ?
C7 O1 K1 134.10(18) . . ?
C7 O1 K2 120.88(19) . . ?
K2 O2 K1 97.98(7) . . ?
C47 O2 K1 118.05(18) . . ?
C47 O2 K2 135.09(18) . . ?
C1 N1 K1 105.07(17) . . ?
C26 N1 K1 122.89(18) . . ?
C26 N1 C1 112.1(2) . . ?
C35 N1 K1 97.01(16) . . ?
C35 N1 C1 108.0(2) . . ?
C35 N1 C26 110.1(2) . . ?
C36 N2 K1 107.45(16) . . ?
C36 N2 C37 110.6(2) . . ?
C36 N2 C39 108.6(2) . . ?
C37 N2 K1 108.18(18) . . ?
C37 N2 C39 112.8(2) . . ?
C39 N2 K1 109.10(17) . . ?
C41 N3 K2 103.53(17) . . ?
C41 N3 C66 111.7(2) . . ?
C66 N3 K2 126.63(18) . . ?
C75 N3 K2 93.81(19) . . ?
C75 N3 C41 108.1(2) . . ?
C75 N3 C66 110.9(2) . . ?
C76 N4 K2 108.4(2) . . ?
C76 N4 C77 109.8(3) . . ?
C76 N4 C79 107.5(4) . . ?
C77 N4 K2 104.2(2) . . ?
C79 N4 K2 106.0(3) . . ?
C79 N4 C77 120.4(4) . . ?
C32 N5 C33 116.3(3) . . ?
C32 N5 C34 112.9(3) . . ?
C34 N5 C33 110.5(3) . . ?
C68 N6 C73 112.7(3) . . ?
C68 N6 C74 115.5(3) . . ?
C73 N6 C74 109.6(3) . . ?
N1 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
N1 C1 C2 113.6(3) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 C7 121.6(3) . . ?
C7 C2 C1 119.3(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 116.6(3) . . ?
C3 C4 C17 117.4(3) . . ?
C5 C4 C17 125.9(3) . . ?
C4 C5 H5 118.1 . . ?
C4 C5 C6 123.7(3) . . ?
C6 C5 H5 118.1 . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 C8 123.3(3) . . ?
C7 C6 C8 117.7(3) . . ?
O1 C7 K2 40.33(14) . . ?
O1 C7 C2 120.7(3) . . ?
O1 C7 C6 122.7(3) . . ?
C2 C7 K2 112.8(2) . . ?
C2 C7 C6 116.6(3) . . ?
C6 C7 K2 114.2(2) . . ?
C9 C8 C6 109.4(3) . . ?
C9 C8 C10 107.0(3) . . ?
C9 C8 C11 112.7(3) . . ?
C10 C8 C6 112.2(3) . . ?
C11 C8 C6 110.0(3) . . ?
C11 C8 C10 105.5(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 K2 118.60(19) . . ?
C12 C11 K2 71.64(19) . . ?
C12 C11 C8 123.5(3) . . ?
C16 C11 K2 82.1(2) . . ?
C16 C11 C8 118.8(3) . . ?
C16 C11 C12 117.6(3) . . ?
K2 C12 H12 109.1 . . ?
C11 C12 K2 84.4(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 K2 77.0(2) . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 H12 119.5 . . ?
K2 C13 H13 107.9 . . ?
C12 C13 K2 78.3(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 K2 84.1(3) . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.7 . . ?
K2 C14 H14 115.0 . . ?
C13 C14 K2 72.0(2) . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.1(4) . . ?
C15 C14 K2 83.2(3) . . ?
C15 C14 H14 120.4 . . ?
K2 C15 H15 118.7 . . ?
C14 C15 K2 73.7(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 K2 78.5(2) . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 H15 120.0 . . ?
K2 C16 H16 117.9 . . ?
C11 C16 K2 74.9(2) . . ?
C11 C16 H16 119.1 . . ?
C15 C16 K2 78.8(3) . . ?
C15 C16 C11 121.8(4) . . ?
C15 C16 H16 119.1 . . ?
C4 C17 C18 108.5(4) . . ?
C19 C17 C4 109.3(4) . . ?
C19 C17 C18 108.6(4) . . ?
C20 C17 C4 110.8(4) . . ?
C20 C17 C18 107.9(4) . . ?
C20 C17 C19 111.7(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C17 118.6(6) . . ?
C25 C20 C17 120.0(5) . . ?
C25 C20 C21 121.1(6) . . ?
C20 C21 H21A 108.1 . . ?
C20 C21 H21B 108.1 . . ?
C20 C21 C22 116.6(7) . . ?
H21A C21 H21B 107.3 . . ?
C22 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
C21 C22 H22A 107.2 . . ?
C21 C22 H22B 107.2 . . ?
H22A C22 H22B 106.9 . . ?
C23 C22 C21 120.4(8) . . ?
C23 C22 H22A 107.2 . . ?
C23 C22 H22B 107.2 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.7(8) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(8) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 120.7(7) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
N1 C26 H26A 109.2 . . ?
N1 C26 H26B 109.2 . . ?
N1 C26 C27 112.1(2) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C28 C27 C26 119.2(3) . . ?
C28 C27 C32 117.9(3) . . ?
C32 C27 C26 122.9(3) . . ?
K1 C28 H28 58.2 . . ?
C27 C28 K1 103.7(2) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 K1 105.9(2) . . ?
C29 C28 C27 122.1(4) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.1(4) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.7(4) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 N5 118.6(3) . . ?
C31 C32 N5 121.7(3) . . ?
C31 C32 C27 119.6(3) . . ?
N5 C33 H33A 109.5 . . ?
N5 C33 H33B 109.5 . . ?
N5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
N5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
K1 C35 H35A 165.5 . . ?
K1 C35 H35B 73.8 . . ?
N1 C35 K1 58.13(14) . . ?
N1 C35 H35A 108.8 . . ?
N1 C35 H35B 108.8 . . ?
N1 C35 C36 113.9(2) . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 K1 83.81(16) . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
N2 C36 C35 114.3(2) . . ?
N2 C36 H36A 108.7 . . ?
N2 C36 H36B 108.7 . . ?
C35 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
N2 C37 H37A 108.3 . . ?
N2 C37 H37B 108.3 . . ?
N2 C37 C38 115.8(3) . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C39 H39A 108.6 . . ?
N2 C39 H39B 108.6 . . ?
N2 C39 C40 114.8(3) . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 H41A 108.8 . . ?
N3 C41 H41B 108.8 . . ?
N3 C41 C42 114.0(2) . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C43 C42 C41 120.4(3) . . ?
C43 C42 C47 120.7(3) . . ?
C47 C42 C41 118.8(3) . . ?
C42 C43 H43 118.8 . . ?
C42 C43 C44 122.5(3) . . ?
C44 C43 H43 118.8 . . ?
C43 C44 C57 119.1(3) . . ?
C45 C44 C43 116.8(3) . . ?
C45 C44 C57 124.0(3) . . ?
C44 C45 H45 118.2 . . ?
C44 C45 C46 123.6(3) . . ?
C46 C45 H45 118.2 . . ?
C45 C46 C47 119.2(3) . . ?
C45 C46 C48 122.3(3) . . ?
C47 C46 C48 118.4(3) . . ?
O2 C47 K1 42.30(14) . . ?
O2 C47 C42 120.6(3) . . ?
O2 C47 C46 122.2(3) . . ?
C42 C47 K1 110.92(18) . . ?
C42 C47 C46 117.1(3) . . ?
C46 C47 K1 114.98(18) . . ?
C46 C48 C49 112.3(3) . . ?
C46 C48 C51 110.0(2) . . ?
C49 C48 C51 106.1(3) . . ?
C50 C48 C46 109.0(3) . . ?
C50 C48 C49 107.1(3) . . ?
C50 C48 C51 112.3(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 K1 117.90(18) . . ?
C52 C51 K1 73.98(18) . . ?
C52 C51 C48 123.1(3) . . ?
C56 C51 K1 80.12(18) . . ?
C56 C51 C48 119.2(3) . . ?
C56 C51 C52 117.7(3) . . ?
K1 C52 H52 111.5 . . ?
C51 C52 K1 82.33(18) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 K1 76.64(19) . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 H52 119.8 . . ?
K1 C53 H53 110.6 . . ?
C52 C53 K1 79.13(19) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 K1 80.9(2) . . ?
C54 C53 C52 121.0(3) . . ?
C54 C53 H53 119.5 . . ?
K1 C54 H54 112.9 . . ?
C53 C54 K1 75.2(2) . . ?
C53 C54 H54 120.4 . . ?
C53 C54 C55 119.2(3) . . ?
C55 C54 K1 82.1(2) . . ?
C55 C54 H54 120.4 . . ?
K1 C55 H55 116.9 . . ?
C54 C55 K1 74.7(2) . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.9(3) . . ?
C56 C55 K1 79.13(19) . . ?
C56 C55 H55 120.1 . . ?
K1 C56 H56 117.0 . . ?
C51 C56 K1 76.65(18) . . ?
C51 C56 H56 119.1 . . ?
C55 C56 K1 77.8(2) . . ?
C55 C56 C51 121.8(3) . . ?
C55 C56 H56 119.1 . . ?
C58 C57 C44 112.1(3) . . ?
C58 C57 C59 108.1(3) . . ?
C58 C57 C60 107.2(3) . . ?
C59 C57 C44 108.7(3) . . ?
C59 C57 C60 112.2(3) . . ?
C60 C57 C44 108.7(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C57 122.5(3) . . ?
C65 C60 C57 120.1(3) . . ?
C65 C60 C61 117.3(3) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.9(5) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.3(4) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.2(4) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 120.3 . . ?
C63 C64 C65 119.4(5) . . ?
C65 C64 H64 120.3 . . ?
C60 C65 C64 121.8(4) . . ?
C60 C65 H65 119.1 . . ?
C64 C65 H65 119.1 . . ?
N3 C66 H66A 109.1 . . ?
N3 C66 H66B 109.1 . . ?
N3 C66 C67 112.6(3) . . ?
H66A C66 H66B 107.8 . . ?
C67 C66 H66A 109.1 . . ?
C67 C66 H66B 109.1 . . ?
C68 C67 C66 122.6(3) . . ?
C72 C67 C66 118.7(3) . . ?
C72 C67 C68 118.7(3) . . ?
C67 C68 N6 119.0(3) . . ?
C69 C68 N6 121.9(3) . . ?
C69 C68 C67 119.1(3) . . ?
C68 C69 H69 119.6 . . ?
C70 C69 C68 120.9(3) . . ?
C70 C69 H69 119.6 . . ?
C69 C70 H70 119.8 . . ?
C71 C70 C69 120.4(3) . . ?
C71 C70 H70 119.8 . . ?
C70 C71 H71 120.4 . . ?
C72 C71 C70 119.2(3) . . ?
C72 C71 H71 120.4 . . ?
K2 C72 H72 54.1 . . ?
C67 C72 K2 105.8(2) . . ?
C67 C72 H72 119.2 . . ?
C71 C72 K2 107.4(2) . . ?
C71 C72 C67 121.7(3) . . ?
C71 C72 H72 119.2 . . ?
N6 C73 H73A 109.5 . . ?
N6 C73 H73B 109.5 . . ?
N6 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N6 C74 H74A 109.5 . . ?
N6 C74 H74B 109.5 . . ?
N6 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
K2 C75 H75A 68.4(19) . . ?
K2 C75 H75B 165(2) . . ?
N3 C75 K2 60.70(16) . . ?
N3 C75 C76 114.9(3) . . ?
N3 C75 H75A 110.6(19) . . ?
N3 C75 H75B 109(2) . . ?
C76 C75 K2 87.2(2) . . ?
C76 C75 H75A 105.8(19) . . ?
C76 C75 H75B 108(2) . . ?
H75A C75 H75B 108(3) . . ?
N4 C76 C75 113.8(3) . . ?
N4 C76 H76A 108.8 . . ?
N4 C76 H76B 108.8 . . ?
C75 C76 H76A 108.8 . . ?
C75 C76 H76B 108.8 . . ?
H76A C76 H76B 107.7 . . ?
N4 C77 H77A 108.1 . . ?
N4 C77 H77B 108.1 . . ?
N4 C77 C78 116.7(5) . . ?
H77A C77 H77B 107.3 . . ?
C78 C77 H77A 108.1 . . ?
C78 C77 H77B 108.1 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N4 C79 H79A 107.1 . . ?
N4 C79 H79B 107.2 . . ?
H79A C79 H79B 106.8 . . ?
C80 C79 N4 120.7(6) . . ?
C80 C79 H79A 107.1 . . ?
C80 C79 H79B 107.2 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O1 C7 K2 142.9(3) . . . . ?
K1 O1 C7 C2 52.9(4) . . . . ?
K1 O1 C7 C6 -127.3(3) . . . . ?
K1 O2 C47 C42 -88.1(3) . . . . ?
K1 O2 C47 C46 92.8(3) . . . . ?
K1 N1 C1 C2 78.1(3) . . . . ?
K1 N1 C26 C27 9.5(3) . . . . ?
K1 N1 C35 C36 -65.5(2) . . . . ?
K1 N2 C36 C35 -33.6(3) . . . . ?
K1 N2 C37 C38 -178.5(2) . . . . ?
K1 N2 C39 C40 -65.5(3) . . . . ?
K1 C28 C29 C30 117.8(4) . . . . ?
K1 C35 C36 N2 26.5(2) . . . . ?
K1 C51 C52 C53 -69.5(3) . . . . ?
K1 C51 C56 C55 66.3(3) . . . . ?
K1 C52 C53 C54 -72.4(3) . . . . ?
K1 C53 C54 C55 -71.9(3) . . . . ?
K1 C54 C55 C56 -67.5(3) . . . . ?
K1 C55 C56 C51 -65.7(3) . . . . ?
K2 O1 C7 C2 -89.9(3) . . . . ?
K2 O1 C7 C6 89.9(3) . . . . ?
K2 O2 C47 K1 139.2(3) . . . . ?
K2 O2 C47 C42 51.2(4) . . . . ?
K2 O2 C47 C46 -128.0(3) . . . . ?
K2 N3 C41 C42 80.3(2) . . . . ?
K2 N3 C66 C67 5.2(4) . . . . ?
K2 N3 C75 C76 -71.2(3) . . . . ?
K2 N4 C76 C75 -24.5(4) . . . . ?
K2 N4 C77 C78 -178.8(4) . . . . ?
K2 N4 C79 C80 -45.4(8) . . . . ?
K2 C11 C12 C13 -71.2(3) . . . . ?
K2 C11 C16 C15 66.1(4) . . . . ?
K2 C12 C13 C14 -75.9(4) . . . . ?
K2 C13 C14 C15 -71.1(4) . . . . ?
K2 C14 C15 C16 -65.8(4) . . . . ?
K2 C15 C16 C11 -64.2(4) . . . . ?
K2 C75 C76 N4 19.7(3) . . . . ?
N1 C1 C2 C3 110.8(4) . . . . ?
N1 C1 C2 C7 -71.4(4) . . . . ?
N1 C26 C27 C28 -51.0(4) . . . . ?
N1 C26 C27 C32 128.9(3) . . . . ?
N1 C35 C36 N2 77.5(3) . . . . ?
N3 C41 C42 C43 106.0(3) . . . . ?
N3 C41 C42 C47 -72.2(3) . . . . ?
N3 C66 C67 C68 134.5(3) . . . . ?
N3 C66 C67 C72 -44.7(4) . . . . ?
N3 C75 C76 N4 75.5(4) . . . . ?
N6 C68 C69 C70 -179.5(3) . . . . ?
C1 N1 C26 C27 136.1(3) . . . . ?
C1 N1 C35 K1 -108.4(2) . . . . ?
C1 N1 C35 C36 -173.9(2) . . . . ?
C1 C2 C3 C4 179.3(4) . . . . ?
C1 C2 C7 K2 -47.7(3) . . . . ?
C1 C2 C7 O1 -3.1(5) . . . . ?
C1 C2 C7 C6 177.1(3) . . . . ?
C2 C3 C4 C5 2.3(6) . . . . ?
C2 C3 C4 C17 -174.5(4) . . . . ?
C3 C2 C7 K2 130.1(3) . . . . ?
C3 C2 C7 O1 174.7(3) . . . . ?
C3 C2 C7 C6 -5.1(5) . . . . ?
C3 C4 C5 C6 -2.3(6) . . . . ?
C3 C4 C17 C18 -173.1(4) . . . . ?
C3 C4 C17 C19 68.7(5) . . . . ?
C3 C4 C17 C20 -54.9(6) . . . . ?
C4 C5 C6 C7 -1.4(6) . . . . ?
C4 C5 C6 C8 178.8(4) . . . . ?
C4 C17 C20 C21 131.1(5) . . . . ?
C4 C17 C20 C25 -42.1(7) . . . . ?
C5 C4 C17 C18 10.4(6) . . . . ?
C5 C4 C17 C19 -107.8(5) . . . . ?
C5 C4 C17 C20 128.7(5) . . . . ?
C5 C6 C7 K2 -129.6(3) . . . . ?
C5 C6 C7 O1 -174.8(3) . . . . ?
C5 C6 C7 C2 5.0(5) . . . . ?
C5 C6 C8 C9 -118.0(4) . . . . ?
C5 C6 C8 C10 0.6(5) . . . . ?
C5 C6 C8 C11 117.8(4) . . . . ?
C6 C8 C11 K2 39.8(3) . . . . ?
C6 C8 C11 C12 125.8(3) . . . . ?
C6 C8 C11 C16 -57.1(4) . . . . ?
C7 C2 C3 C4 1.5(6) . . . . ?
C7 C6 C8 C9 62.2(4) . . . . ?
C7 C6 C8 C10 -179.2(3) . . . . ?
C7 C6 C8 C11 -62.0(4) . . . . ?
C8 C6 C7 K2 50.2(4) . . . . ?
C8 C6 C7 O1 5.0(5) . . . . ?
C8 C6 C7 C2 -175.2(3) . . . . ?
C8 C11 C12 K2 -112.7(3) . . . . ?
C8 C11 C12 C13 176.1(3) . . . . ?
C8 C11 C16 K2 118.4(3) . . . . ?
C8 C11 C16 C15 -175.5(4) . . . . ?
C9 C8 C11 K2 -82.5(3) . . . . ?
C9 C8 C11 C12 3.5(5) . . . . ?
C9 C8 C11 C16 -179.4(3) . . . . ?
C10 C8 C11 K2 161.1(2) . . . . ?
C10 C8 C11 C12 -112.9(4) . . . . ?
C10 C8 C11 C16 64.2(4) . . . . ?
C11 C12 C13 K2 75.3(3) . . . . ?
C11 C12 C13 C14 -0.7(6) . . . . ?
C12 C11 C16 K2 -64.4(3) . . . . ?
C12 C11 C16 C15 1.7(6) . . . . ?
C12 C13 C14 K2 72.7(3) . . . . ?
C12 C13 C14 C15 1.6(7) . . . . ?
C13 C14 C15 K2 64.9(4) . . . . ?
C13 C14 C15 C16 -0.9(7) . . . . ?
C14 C15 C16 K2 63.3(4) . . . . ?
C14 C15 C16 C11 -0.8(7) . . . . ?
C16 C11 C12 K2 70.2(3) . . . . ?
C16 C11 C12 C13 -1.0(5) . . . . ?
C17 C4 C5 C6 174.2(4) . . . . ?
C17 C20 C21 C22 177.4(6) . . . . ?
C17 C20 C25 C24 -175.9(6) . . . . ?
C18 C17 C20 C21 -110.3(6) . . . . ?
C18 C17 C20 C25 76.5(6) . . . . ?
C19 C17 C20 C21 9.0(7) . . . . ?
C19 C17 C20 C25 -164.2(5) . . . . ?
C20 C21 C22 C23 -3.4(11) . . . . ?
C21 C20 C25 C24 11.0(11) . . . . ?
C21 C22 C23 C24 14.7(13) . . . . ?
C22 C23 C24 C25 -13.5(13) . . . . ?
C23 C24 C25 C20 0.8(12) . . . . ?
C25 C20 C21 C22 -9.4(10) . . . . ?
C26 N1 C1 C2 -57.7(3) . . . . ?
C26 N1 C35 K1 128.9(2) . . . . ?
C26 N1 C35 C36 63.4(3) . . . . ?
C26 C27 C28 K1 58.3(3) . . . . ?
C26 C27 C28 C29 177.3(3) . . . . ?
C26 C27 C32 N5 2.3(4) . . . . ?
C26 C27 C32 C31 -176.1(3) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C28 C27 C32 N5 -177.8(3) . . . . ?
C28 C27 C32 C31 3.8(5) . . . . ?
C28 C29 C30 C31 1.7(7) . . . . ?
C29 C30 C31 C32 -0.5(6) . . . . ?
C30 C31 C32 N5 179.3(4) . . . . ?
C30 C31 C32 C27 -2.3(6) . . . . ?
C32 C27 C28 K1 -121.6(3) . . . . ?
C32 C27 C28 C29 -2.6(5) . . . . ?
C33 N5 C32 C27 -155.7(3) . . . . ?
C33 N5 C32 C31 22.7(5) . . . . ?
C34 N5 C32 C27 75.0(4) . . . . ?
C34 N5 C32 C31 -106.6(4) . . . . ?
C35 N1 C1 C2 -179.2(3) . . . . ?
C35 N1 C26 C27 -103.6(3) . . . . ?
C36 N2 C37 C38 -61.1(3) . . . . ?
C36 N2 C39 C40 177.7(3) . . . . ?
C37 N2 C36 C35 -151.4(3) . . . . ?
C37 N2 C39 C40 54.8(3) . . . . ?
C39 N2 C36 C35 84.3(3) . . . . ?
C39 N2 C37 C38 60.7(3) . . . . ?
C41 N3 C66 C67 132.7(3) . . . . ?
C41 N3 C75 K2 -105.6(2) . . . . ?
C41 N3 C75 C76 -176.7(3) . . . . ?
C41 C42 C43 C44 -176.4(3) . . . . ?
C41 C42 C47 K1 -49.5(3) . . . . ?
C41 C42 C47 O2 -3.5(4) . . . . ?
C41 C42 C47 C46 175.7(3) . . . . ?
C42 C43 C44 C45 0.2(4) . . . . ?
C42 C43 C44 C57 176.7(3) . . . . ?
C43 C42 C47 K1 132.2(2) . . . . ?
C43 C42 C47 O2 178.3(3) . . . . ?
C43 C42 C47 C46 -2.5(4) . . . . ?
C43 C44 C45 C46 -1.3(5) . . . . ?
C43 C44 C57 C58 -175.9(3) . . . . ?
C43 C44 C57 C59 64.7(4) . . . . ?
C43 C44 C57 C60 -57.7(4) . . . . ?
C44 C45 C46 C47 0.5(5) . . . . ?
C44 C45 C46 C48 176.9(3) . . . . ?
C44 C57 C60 C61 147.1(3) . . . . ?
C44 C57 C60 C65 -35.9(4) . . . . ?
C45 C44 C57 C58 0.4(4) . . . . ?
C45 C44 C57 C59 -119.0(4) . . . . ?
C45 C44 C57 C60 118.6(3) . . . . ?
C45 C46 C47 K1 -131.5(2) . . . . ?
C45 C46 C47 O2 -179.4(3) . . . . ?
C45 C46 C47 C42 1.4(4) . . . . ?
C45 C46 C48 C49 4.9(4) . . . . ?
C45 C46 C48 C50 -113.6(3) . . . . ?
C45 C46 C48 C51 122.9(3) . . . . ?
C46 C48 C51 K1 36.3(3) . . . . ?
C46 C48 C51 C52 124.7(3) . . . . ?
C46 C48 C51 C56 -57.9(4) . . . . ?
C47 C42 C43 C44 1.8(5) . . . . ?
C47 C46 C48 C49 -178.6(3) . . . . ?
C47 C46 C48 C50 62.8(4) . . . . ?
C47 C46 C48 C51 -60.7(4) . . . . ?
C48 C46 C47 K1 51.9(3) . . . . ?
C48 C46 C47 O2 4.0(4) . . . . ?
C48 C46 C47 C42 -175.1(3) . . . . ?
C48 C51 C52 K1 -113.2(3) . . . . ?
C48 C51 C52 C53 177.3(3) . . . . ?
C48 C51 C56 K1 116.5(2) . . . . ?
C48 C51 C56 C55 -177.2(3) . . . . ?
C49 C48 C51 K1 158.0(2) . . . . ?
C49 C48 C51 C52 -113.6(3) . . . . ?
C49 C48 C51 C56 63.8(4) . . . . ?
C50 C48 C51 K1 -85.3(3) . . . . ?
C50 C48 C51 C52 3.1(4) . . . . ?
C50 C48 C51 C56 -179.5(3) . . . . ?
C51 C52 C53 K1 72.6(3) . . . . ?
C51 C52 C53 C54 0.2(5) . . . . ?
C52 C51 C56 K1 -65.9(2) . . . . ?
C52 C51 C56 C55 0.4(5) . . . . ?
C52 C53 C54 K1 71.4(3) . . . . ?
C52 C53 C54 C55 -0.5(5) . . . . ?
C53 C54 C55 K1 68.1(3) . . . . ?
C53 C54 C55 C56 0.6(5) . . . . ?
C54 C55 C56 K1 65.1(3) . . . . ?
C54 C55 C56 C51 -0.6(5) . . . . ?
C56 C51 C52 K1 69.4(3) . . . . ?
C56 C51 C52 C53 -0.1(5) . . . . ?
C57 C44 C45 C46 -177.7(3) . . . . ?
C57 C60 C61 C62 178.4(4) . . . . ?
C57 C60 C65 C64 -177.4(3) . . . . ?
C58 C57 C60 C61 -91.6(4) . . . . ?
C58 C57 C60 C65 85.4(4) . . . . ?
C59 C57 C60 C61 26.9(5) . . . . ?
C59 C57 C60 C65 -156.1(3) . . . . ?
C60 C61 C62 C63 -1.1(7) . . . . ?
C61 C60 C65 C64 -0.2(5) . . . . ?
C61 C62 C63 C64 -0.2(7) . . . . ?
C62 C63 C64 C65 1.3(6) . . . . ?
C63 C64 C65 C60 -1.1(6) . . . . ?
C65 C60 C61 C62 1.3(6) . . . . ?
C66 N3 C41 C42 -58.8(3) . . . . ?
C66 N3 C75 K2 131.7(2) . . . . ?
C66 N3 C75 C76 60.6(4) . . . . ?
C66 C67 C68 N6 2.3(5) . . . . ?
C66 C67 C68 C69 -176.3(3) . . . . ?
C66 C67 C72 K2 53.8(3) . . . . ?
C66 C67 C72 C71 176.5(3) . . . . ?
C67 C68 C69 C70 -0.9(5) . . . . ?
C68 C67 C72 K2 -125.4(3) . . . . ?
C68 C67 C72 C71 -2.7(5) . . . . ?
C68 C69 C70 C71 -1.2(6) . . . . ?
C69 C70 C71 C72 1.4(6) . . . . ?
C70 C71 C72 K2 122.5(3) . . . . ?
C70 C71 C72 C67 0.6(5) . . . . ?
C72 C67 C68 N6 -178.5(3) . . . . ?
C72 C67 C68 C69 2.8(5) . . . . ?
C73 N6 C68 C67 75.1(4) . . . . ?
C73 N6 C68 C69 -106.3(4) . . . . ?
C74 N6 C68 C67 -157.9(3) . . . . ?
C74 N6 C68 C69 20.7(5) . . . . ?
C75 N3 C41 C42 179.0(3) . . . . ?
C75 N3 C66 C67 -106.7(3) . . . . ?
C76 N4 C77 C78 -62.9(5) . . . . ?
C76 N4 C79 C80 -161.1(7) . . . . ?
C77 N4 C76 C75 -137.8(3) . . . . ?
C77 N4 C79 C80 72.3(9) . . . . ?
C79 N4 C76 C75 89.6(4) . . . . ?
C79 N4 C77 C78 62.7(6) . . . . ?

_smtbx_masks_special_details     ?
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 0.500 0.500 472.6 102.9 ?
2 0.081 0.331 0.793 19.9 0.0 ?
3 0.500 0.000 0.000 472.6 102.9 ?
4 0.419 0.831 0.707 19.9 0.0 ?
5 0.581 0.169 0.293 19.9 0.0 ?
6 0.919 0.669 0.207 19.9 0.0 ?

_shelx_SHELXL_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'
