#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:40:52 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252762 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/38/7703891.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_7703891
loop_
_publ_author_name
'Gyton, Matthew R.'
'Leverett, Anthony R.'
'Cole, Marcus L.'
'McKay, Alasdair I.'
_publ_section_title
;
 Bulky bis(aryl)triazenides: just aspiring amidinates? A structural and
 spectroscopic study.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5653
_journal_page_last               5661
_journal_paper_doi               10.1039/d0dt00285b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C54 H80 K2 N6 O1.5, 0.5(C7 H8)'
_chemical_formula_sum            'C57.5 H84 K2 N6 O1.5'
_chemical_formula_weight         961.50
_chemical_name_common            '[K(THF)1.5(N3Dipp2)]'
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-14 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                96.923(4)
_cell_angle_beta                 110.851(3)
_cell_angle_gamma                98.577(3)
_cell_formula_units_Z            2
_cell_length_a                   13.1068(9)
_cell_length_b                   14.9847(10)
_cell_length_c                   15.9757(11)
_cell_measurement_reflns_used    8313
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.29
_cell_volume                     2847.7(3)
_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)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.971
_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_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42503
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.149
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1829 before and 0.0494 after correction. The Ratio of minimum to maximum transmission is 0.8873. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_description       plate
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         12220
_refine_ls_number_restraints     266
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0694P)²+1.4929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7559
_reflns_number_total             12220
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00285b2.cif
_cod_data_source_block           7(THF)
_cod_depositor_comments
'Adding full bibliography for 7703878--7703902.cif.'
_cod_original_formula_sum        'C57.50 H84 K2 N6 O1.50'
_cod_database_code               7703891
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.971
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 O1-C25 = O1-C28
 1.408 with sigma of 0.02
 C26-C25 = C28-C27
 1.472 with sigma of 0.02
 C26-C27
 1.459 with sigma of 0.02
 N4-N5A = N5A-N6A
 1.318 with sigma of 0.02
 N3A-N2A = N1-N2A
 1.318 with sigma of 0.02
 O1-C26 = O1-C27
 2.315 with sigma of 0.02
 C25-C27 = C28-C26
 2.332 with sigma of 0.02
 N1-N3A = N4-N6A
 2.183 with sigma of 0.02
 C29-C30 \\sim C30-C31 \\sim C31-C32
 with sigma of 0.02
 O2-C29 \\sim O2-C32
 with sigma of 0.02
 O2-C30 \\sim O2-C31
 with sigma of 0.04
 C30-C32 \\sim C29-C31
 with sigma of 0.04
 C58-C63 \\sim C63-C62 \\sim C62-C61 \\sim C61-C60 \\sim C60-C59 \\sim C59-C58
 with sigma of 0.02
 C58-C60 \\sim C58-C62 \\sim C59-C61 \\sim C63-C59 \\sim C62-C60 \\sim C63-C61
 with sigma of 0.04
 C57-C59 \\sim C57-C63
 with sigma of 0.04
3. Restrained planarity
 C57, C58, C63, C62, C61, C60, C59
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O2 \\sim C29 \\sim C30 \\sim C31 \\sim C32: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04
C57 \\sim C58 \\sim C63 \\sim C62 \\sim C61 \\sim C60 \\sim C59: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C24A \\sim C22A \\sim C23 \\sim C18A \\sim C17 \\sim C13A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 O2, C29, C30, C31, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C57, C58, C63, C62, C61, C60, C59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C24A, C22A, C23, C18A, C17, C13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: N5(0.7) N6(0.7) C45(0.7) C50(0.7) H49(0.7) H49A(0.3) C54(0.7)
 H54(0.7) C55(0.7) H55A(0.7) H55B(0.7) H55C(0.7) C56(0.7) H56A(0.7) H56B(0.7)
 H56C(0.7) N2(0.8) N3(0.8) C13(0.8) H17(0.8) H17A(0.2) C18(0.8) C22(0.8)
 H22(0.8) H23A(0.8) H23B(0.8) H23C(0.8) H23D(0.2) H23E(0.2) H23F(0.2) C24(0.8)
 H24A(0.8) H24B(0.8) H24C(0.8) N5A(0.3) N6A(0.3) C45A(0.3) C50A(0.3) C54A(0.3)
 H54A(0.3) C55A(0.3) H55D(0.3) H55E(0.3) H55F(0.3) C56A(0.3) H56D(0.3)
 H56E(0.3) H56F(0.3) N2A(0.2) N3A(0.2) C13A(0.2) C18A(0.2) C22A(0.2) H22A(0.2)
 C24A(0.2) H24D(0.2) H24E(0.2) H24F(0.2) O2(0.5) C29(0.5) H29A(0.5) H29B(0.5)
 C30(0.5) H30A(0.5) H30B(0.5) C31(0.5) H31A(0.5) H31B(0.5) C32(0.5) H32A(0.5)
 H32B(0.5) C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) C58(0.5) C63(0.5) H63(0.5)
 C62(0.5) H62(0.5) C61(0.5) H61(0.5) C60(0.5) H60(0.5) C59(0.5) H59(0.5)
7.a Ternary CH refined with riding coordinates:
 C42(H42), C39(H39), C54(H54), C51(H51), C7(H7), C10(H10), C19(H19), C22(H22),
 C54A(H54A), C22A(H22A)
7.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C28(H28A,H28B), C27(H27A,H27B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
7.c Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C23(H23D,H23E,H23F)
7.d Aromatic/amide H refined with riding coordinates:
 C37(H37), C36(H36), C35(H35), C49(H49), C49(H49A), C48(H48), C47(H47), C3(H3),
  C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C17(H17A), C63(H63), C62(H62),
 C61(H61), C60(H60), C59(H59)
7.e Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C11(H11A,
 H11B,H11C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C),
 C55A(H55D,H55E,H55F), C56A(H56D,H56E,H56F), C24A(H24D,H24E,H24F), C57(H57A,
 H57B,H57C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
K3 K 0.000000 1.500000 0.000000 0.0389(2) Uani 1 2 d S T P . .
N4 N 0.12236(18) 1.41258(14) 0.23139(15) 0.0402(5) Uani 1 1 d D . . . .
N5 N 0.1623(5) 1.3725(4) 0.1819(4) 0.0320(12) Uani 0.7 1 d . . . A 1
N6 N 0.1403(5) 1.3934(4) 0.1004(3) 0.0322(12) Uani 0.7 1 d . . . A 1
C33 C 0.0533(2) 1.47694(16) 0.20358(16) 0.0332(6) Uani 1 1 d . . . . .
C38 C -0.0633(2) 1.44793(18) 0.16792(18) 0.0389(6) Uani 1 1 d . . . . .
C37 C -0.1294(3) 1.5124(2) 0.1451(2) 0.0492(7) Uani 1 1 d . . . . .
H37 H -0.208356 1.493220 0.120430 0.059 Uiso 1 1 calc R . . . .
C36 C -0.0820(3) 1.6040(2) 0.1578(2) 0.0564(8) Uani 1 1 d . . . . .
H36 H -0.128087 1.647314 0.140993 0.068 Uiso 1 1 calc R . . . .
C35 C 0.0319(3) 1.63252(19) 0.1946(2) 0.0501(8) Uani 1 1 d . . . . .
H35 H 0.063804 1.695952 0.204208 0.060 Uiso 1 1 calc R . . . .
C34 C 0.1016(2) 1.57065(17) 0.21817(17) 0.0389(6) Uani 1 1 d . . . . .
C42 C -0.1172(2) 1.34821(19) 0.1549(2) 0.0475(7) Uani 1 1 d . . . . .
H42 H -0.056146 1.313977 0.178459 0.057 Uiso 1 1 calc R . . . .
C43 C -0.1820(5) 1.3070(3) 0.0548(3) 0.1133(18) Uani 1 1 d . . . . .
H43A H -0.246853 1.335246 0.031135 0.170 Uiso 1 1 calc GR . . . .
H43B H -0.207265 1.240643 0.047715 0.170 Uiso 1 1 calc GR . . . .
H43C H -0.133799 1.318641 0.020705 0.170 Uiso 1 1 calc GR . . . .
C44 C -0.1895(5) 1.3369(3) 0.2100(4) 0.125(2) Uani 1 1 d . . . . .
H44A H -0.144723 1.363100 0.274366 0.188 Uiso 1 1 calc GR . . . .
H44B H -0.219605 1.271409 0.203677 0.188 Uiso 1 1 calc GR . . . .
H44C H -0.251227 1.368788 0.187695 0.188 Uiso 1 1 calc GR . . . .
C39 C 0.2267(2) 1.60339(19) 0.26225(18) 0.0465(7) Uani 1 1 d . . . . .
H39 H 0.261161 1.549790 0.252812 0.056 Uiso 1 1 calc R . . . .
C40 C 0.2717(3) 1.6791(2) 0.2216(2) 0.0734(11) Uani 1 1 d . . . . .
H40A H 0.246479 1.658912 0.155552 0.110 Uiso 1 1 calc GR . . . .
H40B H 0.353403 1.692754 0.248834 0.110 Uiso 1 1 calc GR . . . .
H40C H 0.244127 1.734450 0.234340 0.110 Uiso 1 1 calc GR . . . .
C41 C 0.2624(3) 1.6349(3) 0.3654(2) 0.0732(11) Uani 1 1 d . . . . .
H41A H 0.226734 1.685547 0.376759 0.110 Uiso 1 1 calc GR . . . .
H41B H 0.343650 1.655720 0.393474 0.110 Uiso 1 1 calc GR . . . .
H41C H 0.239538 1.583496 0.391825 0.110 Uiso 1 1 calc GR . . . .
C45 C 0.1954(4) 1.3429(3) 0.0548(3) 0.0341(9) Uani 0.7 1 d . . . A 1
C50 C 0.2935(4) 1.3873(4) 0.0494(4) 0.0465(13) Uani 0.7 1 d . . . A 1
C49 C 0.3445(3) 1.3328(3) -0.0041(2) 0.0750(11) Uani 1 1 d . . . . .
H49 H 0.415727 1.358522 -0.003106 0.090 Uiso 0.7 1 calc R . . A 1
H49A H 0.392206 1.375047 -0.020613 0.090 Uiso 0.3 1 calc R . . A 2
C48 C 0.2915(3) 1.2476(3) -0.0539(3) 0.0702(10) Uani 1 1 d . . . . .
H48 H 0.320420 1.218433 -0.094125 0.084 Uiso 1 1 calc R . . . .
C47 C 0.1963(3) 1.2031(2) -0.0465(2) 0.0627(9) Uani 1 1 d . . . . .
H47 H 0.161241 1.142902 -0.080620 0.075 Uiso 1 1 calc R . . . .
C46 C 0.1509(3) 1.2447(2) 0.0100(2) 0.0540(8) Uani 1 1 d . . . . .
C54 C 0.3487(6) 1.4839(6) 0.1039(5) 0.0596(19) Uani 0.7 1 d . . . A 1
H54 H 0.288334 1.515646 0.108110 0.071 Uiso 0.7 1 calc R . . A 1
C55 C 0.4160(4) 1.5425(4) 0.0629(4) 0.0664(16) Uani 0.7 1 d . . . A 1
H55A H 0.437177 1.606201 0.095850 0.100 Uiso 0.7 1 calc GR . . A 1
H55B H 0.370961 1.540191 -0.001457 0.100 Uiso 0.7 1 calc GR . . A 1
H55C H 0.483460 1.519086 0.067833 0.100 Uiso 0.7 1 calc GR . . A 1
C56 C 0.4245(5) 1.4812(4) 0.2000(3) 0.0815(17) Uani 0.7 1 d . . . A 1
H56A H 0.485251 1.451043 0.198081 0.122 Uiso 0.7 1 calc GR . . A 1
H56B H 0.381649 1.446833 0.229311 0.122 Uiso 0.7 1 calc GR . . A 1
H56C H 0.455769 1.544068 0.234779 0.122 Uiso 0.7 1 calc GR . . A 1
C51 C 0.0515(3) 1.1921(2) 0.0212(2) 0.0742(11) Uani 1 1 d . . . . .
H51 H 0.022330 1.236505 0.054139 0.089 Uiso 1 1 calc R . . . .
C52 C -0.0429(3) 1.1472(3) -0.0705(3) 0.0786(11) Uani 1 1 d . . . . .
H52A H -0.065116 1.194497 -0.106599 0.118 Uiso 1 1 calc GR . . . .
H52B H -0.107062 1.115938 -0.059733 0.118 Uiso 1 1 calc GR . . . .
H52C H -0.016934 1.102377 -0.103787 0.118 Uiso 1 1 calc GR . . . .
C53 C 0.0849(4) 1.1193(3) 0.0796(3) 0.125(2) Uani 1 1 d . . . . .
H53A H 0.105919 1.071053 0.045864 0.187 Uiso 1 1 calc GR . . . .
H53B H 0.021644 1.092231 0.093958 0.187 Uiso 1 1 calc GR . . . .
H53C H 0.148292 1.147939 0.136335 0.187 Uiso 1 1 calc GR . . . .
K2 K 0.23339(5) 1.28689(4) 0.32151(4) 0.04293(17) Uani 1 1 d . . . . .
O1 O 0.41663(19) 1.2374(2) 0.31000(18) 0.0815(8) Uani 1 1 d D . . . .
C25 C 0.5139(4) 1.2282(4) 0.3800(3) 0.1181(18) Uani 1 1 d D . . . .
H25A H 0.505643 1.165655 0.394307 0.142 Uiso 1 1 calc R . . . .
H25B H 0.530763 1.273579 0.436023 0.142 Uiso 1 1 calc R . . . .
C26 C 0.6023(4) 1.2450(7) 0.3441(4) 0.193(4) Uani 1 1 d D . . . .
H26A H 0.637071 1.311243 0.358645 0.232 Uiso 1 1 calc R . . B 1
H26B H 0.660875 1.210153 0.370207 0.232 Uiso 1 1 calc R . . B 1
C28 C 0.4257(3) 1.2080(4) 0.2272(3) 0.1115(18) Uani 1 1 d D . . . .
H28A H 0.395541 1.247897 0.183217 0.134 Uiso 1 1 calc R . . C .
H28B H 0.383936 1.143994 0.200627 0.134 Uiso 1 1 calc R . . C .
C27 C 0.5476(4) 1.2142(6) 0.2483(5) 0.202(4) Uani 1 1 d D . . D 1
H27A H 0.562041 1.153364 0.229978 0.243 Uiso 1 1 calc R . . D 1
H27B H 0.574352 1.258202 0.215396 0.243 Uiso 1 1 calc R . . D 1
K1 K 0.000000 1.000000 0.500000 0.0355(2) Uani 1 2 d S T P . .
N1 N 0.12913(16) 1.12626(14) 0.34621(14) 0.0352(5) Uani 1 1 d D . . . .
N2 N 0.1661(3) 1.1840(2) 0.4219(2) 0.0277(7) Uani 0.8 1 d . . . A 1
N3 N 0.1476(3) 1.1556(2) 0.4903(2) 0.0278(8) Uani 0.8 1 d . . . A 1
C1 C 0.07044(19) 1.03501(16) 0.33546(15) 0.0284(5) Uani 1 1 d . . . . .
C2 C -0.0466(2) 1.01449(17) 0.29635(16) 0.0328(6) Uani 1 1 d . . . . .
C3 C -0.1020(2) 0.92377(18) 0.28259(18) 0.0404(6) Uani 1 1 d . . . . .
H3 H -0.181227 0.909133 0.256578 0.048 Uiso 1 1 calc R . . . .
C4 C -0.0447(2) 0.85520(18) 0.3057(2) 0.0457(7) Uani 1 1 d . . . . .
H4 H -0.083995 0.794010 0.296990 0.055 Uiso 1 1 calc R . . . .
C5 C 0.0704(2) 0.87580(18) 0.34183(19) 0.0422(6) Uani 1 1 d . . . . .
H5 H 0.109886 0.827933 0.356669 0.051 Uiso 1 1 calc R . . . .
C6 C 0.1299(2) 0.96494(16) 0.35694(16) 0.0324(6) Uani 1 1 d . . . . .
C7 C -0.1115(2) 1.08840(19) 0.27000(19) 0.0412(6) Uani 1 1 d . . . . .
H7 H -0.057531 1.145507 0.275286 0.049 Uiso 1 1 calc R . . . .
C9 C -0.1701(3) 1.1094(2) 0.3353(3) 0.0755(11) Uani 1 1 d . . . . .
H9A H -0.223594 1.054269 0.331229 0.113 Uiso 1 1 calc GR . . . .
H9B H -0.209553 1.159146 0.318592 0.113 Uiso 1 1 calc GR . . . .
H9C H -0.114527 1.128113 0.397789 0.113 Uiso 1 1 calc GR . . . .
C8 C -0.1951(3) 1.0625(3) 0.1723(3) 0.0891(13) Uani 1 1 d . . . . .
H8A H -0.155635 1.054007 0.131112 0.134 Uiso 1 1 calc GR . . . .
H8B H -0.236602 1.111592 0.157889 0.134 Uiso 1 1 calc GR . . . .
H8C H -0.247233 1.005202 0.164868 0.134 Uiso 1 1 calc GR . . . .
C10 C 0.2562(2) 0.98639(19) 0.39244(19) 0.0422(7) Uani 1 1 d . . . . .
H10 H 0.282199 1.051992 0.424589 0.051 Uiso 1 1 calc R . . . .
C12 C 0.3110(2) 0.9284(2) 0.4599(2) 0.0611(9) Uani 1 1 d . . . . .
H12A H 0.283913 0.933159 0.509757 0.092 Uiso 1 1 calc GR . . . .
H12B H 0.392132 0.950396 0.484621 0.092 Uiso 1 1 calc GR . . . .
H12C H 0.292417 0.864125 0.429025 0.092 Uiso 1 1 calc GR . . . .
C11 C 0.2930(3) 0.9780(3) 0.3115(2) 0.0680(10) Uani 1 1 d . . . . .
H11A H 0.374668 0.993932 0.333867 0.102 Uiso 1 1 calc GR . . . .
H11B H 0.261445 1.020025 0.271572 0.102 Uiso 1 1 calc GR . . . .
H11C H 0.266561 0.914777 0.277171 0.102 Uiso 1 1 calc GR . . . .
C13 C 0.1940(4) 1.2282(3) 0.5691(3) 0.0317(9) Uani 0.8 1 d . . . A 1
C14 C 0.2917(2) 1.22294(19) 0.64238(18) 0.0425(7) Uani 1 1 d . . . . .
C15 C 0.3301(2) 1.2848(2) 0.7246(2) 0.0538(8) Uani 1 1 d . . . . .
H15 H 0.391779 1.276888 0.774913 0.065 Uiso 1 1 calc R . . . .
C16 C 0.2798(3) 1.3569(2) 0.7334(3) 0.0678(11) Uani 1 1 d . . . . .
H16 H 0.306230 1.398448 0.789982 0.081 Uiso 1 1 calc R . . . .
C17 C 0.1914(3) 1.3698(2) 0.6613(3) 0.0653(10) Uani 1 1 d . U . . .
H17 H 0.160544 1.422526 0.667167 0.078 Uiso 0.8 1 calc R . . E 1
H17A H 0.144028 1.408099 0.671904 0.078 Uiso 0.2 1 calc R . . F 2
C18 C 0.1440(5) 1.3032(3) 0.5754(3) 0.0433(12) Uani 0.8 1 d . . . A 1
C19 C 0.3527(2) 1.1476(2) 0.62970(19) 0.0485(7) Uani 1 1 d . . . . .
H19 H 0.295531 1.092585 0.589314 0.058 Uiso 1 1 calc R . . . .
C21 C 0.4205(3) 1.1180(3) 0.7170(2) 0.0686(10) Uani 1 1 d . . . . .
H21A H 0.482957 1.168435 0.754828 0.103 Uiso 1 1 calc GR . . . .
H21B H 0.449446 1.064266 0.701668 0.103 Uiso 1 1 calc GR . . . .
H21C H 0.372849 1.102110 0.750568 0.103 Uiso 1 1 calc GR . . . .
C20 C 0.4288(2) 1.1782(2) 0.5798(2) 0.0587(9) Uani 1 1 d . . . . .
H20A H 0.384157 1.193829 0.521928 0.088 Uiso 1 1 calc GR . . . .
H20B H 0.464994 1.128153 0.567853 0.088 Uiso 1 1 calc GR . . . .
H20C H 0.485849 1.232199 0.617872 0.088 Uiso 1 1 calc GR . . . .
C22 C 0.0464(4) 1.3183(3) 0.4963(4) 0.0564(13) Uani 0.8 1 d . . . A 1
H22 H 0.021607 1.263798 0.445736 0.068 Uiso 0.8 1 calc R . . A 1
C23 C -0.0504(3) 1.3301(3) 0.5241(3) 0.0858(12) Uani 1 1 d . U . . .
H23A H -0.112361 1.339728 0.471796 0.129 Uiso 0.8 1 calc R . . A 1
H23B H -0.074664 1.274736 0.544833 0.129 Uiso 0.8 1 calc R . . A 1
H23C H -0.026843 1.383295 0.573746 0.129 Uiso 0.8 1 calc R . . A 1
H23D H -0.108308 1.348189 0.474675 0.129 Uiso 0.2 1 calc R . . A 2
H23E H -0.067888 1.263288 0.519430 0.129 Uiso 0.2 1 calc R . . A 2
H23F H -0.047398 1.360585 0.582991 0.129 Uiso 0.2 1 calc R . . A 2
C24 C 0.0787(6) 1.4048(4) 0.4608(5) 0.0858(18) Uani 0.8 1 d . . . A 1
H24A H 0.096219 1.459275 0.507961 0.129 Uiso 0.8 1 calc GR . . A 1
H24B H 0.016227 1.409559 0.406140 0.129 Uiso 0.8 1 calc GR . . A 1
H24C H 0.144145 1.400626 0.445529 0.129 Uiso 0.8 1 calc GR . . A 1
N5A N 0.1461(9) 1.3922(7) 0.1453(9) 0.031(4) Uani 0.3 1 d D . . A 2
N6A N 0.2105(6) 1.3328(4) 0.1537(5) 0.0350(16) Uani 0.3 1 d D . . A 2
C45A C 0.2274(9) 1.3051(7) 0.0704(7) 0.034(2) Uani 0.3 1 d . . . A 2
C50A C 0.3246(10) 1.3486(8) 0.0622(8) 0.040(3) Uani 0.3 1 d . . . A 2
C54A C 0.4040(11) 1.4305(9) 0.1343(8) 0.060(3) Uani 0.3 1 d . . . A 2
H54A H 0.380443 1.433061 0.187475 0.072 Uiso 0.3 1 calc R . . A 2
C55A C 0.3841(16) 1.5160(11) 0.0974(13) 0.066(5) Uani 0.3 1 d . . . A 2
H55D H 0.440962 1.568640 0.138668 0.099 Uiso 0.3 1 calc GR . . A 2
H55E H 0.309971 1.525645 0.092325 0.099 Uiso 0.3 1 calc GR . . A 2
H55F H 0.388461 1.509981 0.037073 0.099 Uiso 0.3 1 calc GR . . A 2
C56A C 0.5203(10) 1.4199(10) 0.1683(10) 0.098(5) Uani 0.3 1 d . . . A 2
H56D H 0.543192 1.406914 0.116832 0.146 Uiso 0.3 1 calc GR . . A 2
H56E H 0.527225 1.369041 0.201802 0.146 Uiso 0.3 1 calc GR . . A 2
H56F H 0.568141 1.476823 0.209139 0.146 Uiso 0.3 1 calc GR . . A 2
N2A N 0.1469(10) 1.1479(9) 0.4460(9) 0.026(3) Uani 0.2 1 d D . . A 2
N3A N 0.2028(9) 1.2326(6) 0.4785(7) 0.037(3) Uani 0.2 1 d D . . A 2
C13A C 0.2242(15) 1.2635(10) 0.5712(11) 0.027(3) Uani 0.2 1 d . U . A 2
C18A C 0.175(2) 1.3361(12) 0.5913(18) 0.044(4) Uani 0.2 1 d . U . A 2
C22A C 0.080(2) 1.3627(13) 0.5155(15) 0.058(4) Uani 0.2 1 d . U . A 2
H22A H 0.073938 1.322495 0.458380 0.070 Uiso 0.2 1 calc R . . A 2
C24A C 0.127(3) 1.4611(16) 0.506(2) 0.107(10) Uani 0.2 1 d . U . A 2
H24D H 0.128436 1.505880 0.556794 0.160 Uiso 0.2 1 calc GR . . A 2
H24E H 0.079756 1.474545 0.448255 0.160 Uiso 0.2 1 calc GR . . A 2
H24F H 0.203363 1.464765 0.508008 0.160 Uiso 0.2 1 calc GR . . A 2
O2 O 0.4264(7) 1.4055(6) 0.4705(5) 0.124(2) Uani 0.5 1 d D U . A -1
C29 C 0.4120(10) 1.4384(7) 0.5552(6) 0.120(3) Uani 0.5 1 d D U . A -1
H29A H 0.332304 1.429084 0.546763 0.144 Uiso 0.5 1 calc R . . A -1
H29B H 0.452526 1.408775 0.605658 0.144 Uiso 0.5 1 calc R . . A -1
C30 C 0.4597(14) 1.5302(9) 0.5693(9) 0.166(5) Uani 0.5 1 d D U . A -1
H30A H 0.498979 1.555322 0.635319 0.200 Uiso 0.5 1 calc R . . A -1
H30B H 0.401681 1.565587 0.543433 0.200 Uiso 0.5 1 calc R . . A -1
C31 C 0.5399(15) 1.5361(8) 0.5227(11) 0.159(5) Uani 0.5 1 d D U . A -1
H31A H 0.601265 1.503848 0.548515 0.191 Uiso 0.5 1 calc R . . A -1
H31B H 0.570358 1.600167 0.521069 0.191 Uiso 0.5 1 calc R . . A -1
C32 C 0.4554(14) 1.4851(9) 0.4324(9) 0.138(4) Uani 0.5 1 d D U . A -1
H32A H 0.392394 1.516059 0.407358 0.165 Uiso 0.5 1 calc R . . A -1
H32B H 0.488393 1.470826 0.386727 0.165 Uiso 0.5 1 calc R . . A -1
C57 C 0.3666(11) 0.9560(12) 0.0836(9) 0.162(7) Uani 0.5 1 d D U . G -1
H57A H 0.397652 0.988524 0.147172 0.243 Uiso 0.5 1 calc GR . . G -1
H57B H 0.357281 0.889637 0.082032 0.243 Uiso 0.5 1 calc GR . . G -1
H57C H 0.293912 0.970833 0.051794 0.243 Uiso 0.5 1 calc GR . . G -1
C58 C 0.4517(11) 0.9879(10) 0.0333(10) 0.119(5) Uani 0.5 1 d D U . G -1
C63 C 0.4645(17) 1.0737(13) 0.0140(16) 0.127(6) Uani 0.5 1 d D U . G -1
H63 H 0.423117 1.115116 0.029899 0.152 Uiso 0.5 1 calc R . . G -1
C62 C 0.5369(16) 1.1030(16) -0.0286(16) 0.141(7) Uani 0.5 1 d D U . G -1
H62 H 0.548209 1.163469 -0.040550 0.169 Uiso 0.5 1 calc R . . G -1
C61 C 0.5905(17) 1.0371(17) -0.0520(16) 0.145(8) Uani 0.5 1 d D U . G -1
H61 H 0.637802 1.050970 -0.084063 0.174 Uiso 0.5 1 calc R . . G -1
C60 C 0.5759(16) 0.9507(15) -0.0290(15) 0.128(6) Uani 0.5 1 d D U . G -1
H60 H 0.615655 0.907807 -0.044755 0.153 Uiso 0.5 1 calc R . . G -1
C59 C 0.5059(15) 0.9235(14) 0.0160(15) 0.118(6) Uani 0.5 1 d D U . G -1
H59 H 0.497621 0.864940 0.032712 0.141 Uiso 0.5 1 calc R . . G -1
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'
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
N6 K3 N6 180.00(16) . 2_585 ?
N6 K3 C33 51.72(9) 2_585 2_585 ?
N6 K3 C33 128.28(9) . 2_585 ?
N6 K3 C38 67.78(9) 2_585 2_585 ?
N6 K3 C38 112.22(9) . 2_585 ?
N6 K3 C37 88.21(9) . 2_585 ?
N6 K3 C37 91.79(9) 2_585 2_585 ?
N6 K3 C36 78.11(9) . 2_585 ?
N6 K3 C36 101.89(9) 2_585 2_585 ?
N6 K3 C35 89.51(10) 2_585 2_585 ?
N6 K3 C35 90.49(10) . 2_585 ?
N6 K3 C34 114.75(10) . 2_585 ?
N6 K3 C34 65.25(10) 2_585 2_585 ?
N6 K3 N5A 169.14(19) . 2_585 ?
N6 K3 N5A 10.86(19) 2_585 2_585 ?
C33 K3 C38 25.43(7) 2_585 2_585 ?
C33 K3 C37 43.55(7) 2_585 2_585 ?
C33 K3 C36 50.25(7) 2_585 2_585 ?
C33 K3 C35 43.42(7) 2_585 2_585 ?
C33 K3 C34 25.43(6) 2_585 2_585 ?
C33 K3 N5A 40.9(2) 2_585 2_585 ?
C33 K3 N5A 139.1(2) 2_585 . ?
C38 K3 C37 24.42(7) 2_585 2_585 ?
C38 K3 C36 42.67(7) 2_585 2_585 ?
C38 K3 C35 50.02(7) 2_585 2_585 ?
C38 K3 C34 44.30(7) 2_585 2_585 ?
C37 K3 C36 23.70(7) 2_585 2_585 ?
C37 K3 C35 41.86(8) 2_585 2_585 ?
C35 K3 C36 23.56(7) 2_585 2_585 ?
C34 K3 C37 50.19(7) 2_585 2_585 ?
C34 K3 C36 42.64(8) 2_585 2_585 ?
C34 K3 C35 24.35(7) 2_585 2_585 ?
N5A K3 N5A 180.0 2_585 . ?
N5 N4 C33 123.4(3) . . ?
N5 N4 K2 71.4(2) . . ?
C33 N4 K2 164.64(16) . . ?
C33 N4 N5A 98.0(4) . . ?
N5A N4 K2 96.9(4) . . ?
N4 N5 N6 116.9(5) . . ?
N4 N5 K2 82.4(2) . . ?
N6 N5 K2 160.5(5) . . ?
N5 N6 K3 133.9(4) . . ?
N5 N6 C45 108.9(5) . . ?
C45 N6 K3 117.0(3) . . ?
C38 C33 N4 119.9(2) . . ?
C38 C33 C34 119.9(2) . . ?
C34 C33 N4 120.0(2) . . ?
C33 C38 C42 121.0(2) . . ?
C37 C38 C33 119.1(2) . . ?
C37 C38 C42 119.9(3) . . ?
C36 C37 C38 120.8(3) . . ?
C35 C36 C37 119.9(3) . . ?
C36 C35 C34 121.4(3) . . ?
C33 C34 C39 120.4(2) . . ?
C35 C34 C33 118.7(3) . . ?
C35 C34 C39 120.9(2) . . ?
C38 C42 C43 111.2(3) . . ?
C38 C42 C44 111.0(3) . . ?
C44 C42 C43 111.7(4) . . ?
C34 C39 C40 113.6(3) . . ?
C34 C39 C41 110.0(2) . . ?
C40 C39 C41 110.2(3) . . ?
N6 C45 C46 122.7(4) . . ?
C50 C45 N6 119.2(4) . . ?
C50 C45 C46 118.1(4) . . ?
C45 C50 C49 117.1(5) . . ?
C45 C50 C54 119.4(5) . . ?
C49 C50 C54 123.3(5) . . ?
C48 C49 C50 121.8(4) . . ?
C50A C49 C48 112.6(7) . . ?
C49 C48 C47 120.4(3) . . ?
C48 C47 C46 121.0(3) . . ?
C45 C46 C51 119.7(3) . . ?
C47 C46 C45 120.5(3) . . ?
C47 C46 C51 119.7(3) . . ?
C45A C46 C47 108.0(5) . . ?
C45A C46 C51 125.5(5) . . ?
C55 C54 C50 114.9(5) . . ?
C56 C54 C50 110.9(7) . . ?
C56 C54 C55 107.9(5) . . ?
C46 C51 C52 112.5(3) . . ?
C46 C51 C53 110.8(4) . . ?
C53 C51 C52 110.1(3) . . ?
N4 K2 N2A 126.8(2) . . ?
N4 K2 N3A 122.2(2) . . ?
N4 K2 O2 102.69(19) . . ?
N5 K2 N4 26.21(13) . . ?
N5 K2 O1 103.57(14) . . ?
N5 K2 N1 127.67(15) . . ?
N5 K2 O2 110.4(2) . . ?
O1 K2 N4 126.41(8) . . ?
O1 K2 N1 100.28(8) . . ?
O1 K2 N6A 82.02(15) . . ?
O1 K2 N2A 106.4(2) . . ?
O1 K2 N3A 109.3(2) . . ?
O1 K2 O2 72.59(17) . . ?
N1 K2 N4 124.14(7) . . ?
N1 K2 N6A 125.02(15) . . ?
N1 K2 N2A 25.88(19) . . ?
N1 K2 N3A 48.07(18) . . ?
N1 K2 O2 121.00(17) . . ?
N2 K2 N4 125.73(8) . . ?
N2 K2 N5 143.37(15) . . ?
N2 K2 O1 107.65(9) . . ?
N2 K2 N1 27.67(8) . . ?
N2 K2 O2 96.97(17) . . ?
N6A K2 N4 49.40(14) . . ?
N6A K2 N2A 149.7(2) . . ?
N6A K2 N3A 166.9(3) . . ?
N3A K2 N2A 22.2(2) . . ?
C25 O1 K2 129.2(2) . . ?
C28 O1 K2 123.1(2) . . ?
C28 O1 C25 107.6(3) . . ?
O1 C25 C26 105.0(4) . . ?
C27 C26 C25 104.9(5) . . ?
O1 C28 C27 106.0(4) . . ?
C26 C27 C28 106.2(4) . . ?
N3 K1 N3 180.0 2_576 . ?
N3 K1 C1 128.05(7) . 2_576 ?
N3 K1 C1 51.95(7) 2_576 2_576 ?
N3 K1 C2 69.69(8) 2_576 2_576 ?
N3 K1 C2 110.31(8) . 2_576 ?
N3 K1 C3 94.00(8) 2_576 2_576 ?
N3 K1 C3 86.00(8) . 2_576 ?
N3 K1 C4 101.65(7) 2_576 2_576 ?
N3 K1 C4 78.35(7) . 2_576 ?
N3 K1 C5 86.96(7) 2_576 2_576 ?
N3 K1 C5 93.04(7) . 2_576 ?
N3 K1 C6 63.32(7) 2_576 2_576 ?
N3 K1 C6 116.68(7) . 2_576 ?
N3 K1 N2A 167.5(2) . 2_576 ?
N3 K1 N2A 12.5(2) 2_576 2_576 ?
C1 K1 C3 44.20(6) 2_576 2_576 ?
C1 K1 C4 50.27(6) 2_576 2_576 ?
C1 K1 C5 42.53(6) 2_576 2_576 ?
C1 K1 C6 24.74(6) 2_576 2_576 ?
C2 K1 C1 25.79(6) 2_576 2_576 ?
C2 K1 C3 25.26(6) 2_576 2_576 ?
C2 K1 C4 43.34(7) 2_576 2_576 ?
C2 K1 C5 49.89(7) 2_576 2_576 ?
C2 K1 C6 44.07(6) 2_576 2_576 ?
C3 K1 C4 23.83(7) 2_576 2_576 ?
C3 K1 C5 41.69(7) 2_576 2_576 ?
C3 K1 C6 50.01(6) 2_576 2_576 ?
C4 K1 C5 23.40(6) 2_576 2_576 ?
C6 K1 C4 42.16(6) 2_576 2_576 ?
C6 K1 C5 23.64(6) 2_576 2_576 ?
N2A K1 N2A 180.0 . 2_576 ?
N2 N1 K2 71.94(17) . . ?
N2 N1 C1 122.7(2) . . ?
C1 N1 K2 165.39(15) . . ?
C1 N1 N2A 92.4(5) . . ?
N2A N1 K2 102.1(5) . . ?
N1 N2 K2 80.39(17) . . ?
N1 N2 N3 117.0(3) . . ?
N3 N2 K2 162.6(2) . . ?
N2 N3 K1 132.2(2) . . ?
N2 N3 C13 109.8(3) . . ?
C13 N3 K1 116.4(2) . . ?
C2 C1 N1 119.6(2) . . ?
C6 C1 N1 119.8(2) . . ?
C6 C1 C2 120.4(2) . . ?
C1 C2 C7 121.1(2) . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 C7 120.4(2) . . ?
C4 C3 C2 121.5(2) . . ?
C3 C4 C5 119.5(2) . . ?
C4 C5 C6 121.4(3) . . ?
C1 C6 C10 120.2(2) . . ?
C5 C6 C1 118.6(2) . . ?
C5 C6 C10 121.2(2) . . ?
C2 C7 C9 110.5(2) . . ?
C2 C7 C8 111.7(2) . . ?
C8 C7 C9 110.5(3) . . ?
C6 C10 C11 109.0(2) . . ?
C12 C10 C6 114.1(2) . . ?
C12 C10 C11 111.2(2) . . ?
C14 C13 N3 119.4(4) . . ?
C18 C13 N3 121.4(4) . . ?
C18 C13 C14 119.2(4) . . ?
C13 C14 C19 118.4(3) . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 C19 120.7(3) . . ?
C15 C14 C13A 109.0(6) . . ?
C13A C14 C19 125.7(6) . . ?
C16 C15 C14 120.4(3) . . ?
C15 C16 C17 120.6(3) . . ?
C16 C17 C18 120.8(4) . . ?
C18A C17 C16 120.7(14) . . ?
C13 C18 C17 117.6(5) . . ?
C13 C18 C22 122.1(4) . . ?
C17 C18 C22 120.2(4) . . ?
C14 C19 C21 115.2(3) . . ?
C14 C19 C20 109.0(3) . . ?
C21 C19 C20 109.6(2) . . ?
C18 C22 C23 111.1(4) . . ?
C18 C22 C24 111.4(5) . . ?
C23 C22 C24 107.7(4) . . ?
N4 N5A K3 107.2(5) . . ?
N6A N5A K3 142.3(8) . . ?
N6A N5A N4 110.2(9) . . ?
N5A N6A K2 103.3(7) . . ?
N5A N6A C45A 112.2(9) . . ?
C45A N6A K2 143.3(6) . . ?
C46 C45A N6A 116.5(7) . . ?
C46 C45A C50A 125.3(8) . . ?
C50A C45A N6A 118.2(9) . . ?
C49 C50A C45A 123.3(10) . . ?
C49 C50A C54A 115.4(10) . . ?
C45A C50A C54A 120.8(10) . . ?
C55A C54A C50A 108.0(12) . . ?
C56A C54A C50A 113.1(12) . . ?
C56A C54A C55A 115.5(11) . . ?
K1 N2A K2 161.1(4) . . ?
N1 N2A K2 52.0(5) . . ?
N1 N2A K1 112.3(6) . . ?
N3A N2A K2 55.9(8) . . ?
N3A N2A K1 138.0(9) . . ?
N3A N2A N1 107.9(12) . . ?
N2A N3A K2 101.9(9) . . ?
N2A N3A C13A 114.5(11) . . ?
C13A N3A K2 143.6(7) . . ?
N3A C13A C14 122.3(13) . . ?
C18A C13A C14 120.9(15) . . ?
C18A C13A N3A 116.8(18) . . ?
C17 C18A C13A 123(2) . . ?
C17 C18A C22A 115.9(19) . . ?
C13A C18A C22A 120(2) . . ?
C18A C22A C23 111.9(13) . . ?
C18A C22A C24A 106(2) . . ?
C24A C22A C23 123.7(15) . . ?
C29 O2 K2 117.6(6) . . ?
C32 O2 K2 104.8(7) . . ?
C32 O2 C29 108.6(9) . . ?
C30 C29 O2 99.4(8) . . ?
C29 C30 C31 106.8(10) . . ?
C30 C31 C32 94.4(10) . . ?
O2 C32 C31 92.8(10) . . ?
C63 C58 C57 120.7(12) . . ?
C59 C58 C57 114.2(12) . . ?
C59 C58 C63 125.2(12) . . ?
C58 C63 C62 121.9(13) . . ?
C61 C62 C63 115.0(13) . . ?
C62 C61 C60 120.6(13) . . ?
C61 C60 C59 123.6(13) . . ?
C58 C59 C60 113.6(12) . . ?
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
K3 N6 2.812(5) . ?
K3 N6 2.812(5) 2_585 ?
K3 C33 3.148(2) 2_585 ?
K3 C38 3.223(2) 2_585 ?
K3 C37 3.328(3) 2_585 ?
K3 C36 3.378(3) 2_585 ?
K3 C35 3.335(3) 2_585 ?
K3 C34 3.229(2) 2_585 ?
K3 N5A 3.213(12) 2_585 ?
K3 N5A 3.213(12) . ?
N4 N5 1.238(6) . ?
N4 C33 1.422(3) . ?
N4 K2 2.778(2) . ?
N4 N5A 1.520(12) . ?
N5 N6 1.317(6) . ?
N5 K2 2.656(4) . ?
N6 C45 1.424(6) . ?
C33 C38 1.404(4) . ?
C33 C34 1.406(3) . ?
C38 C37 1.389(4) . ?
C38 C42 1.510(4) . ?
C37 C36 1.378(4) . ?
C36 C35 1.371(4) . ?
C35 C34 1.388(4) . ?
C34 C39 1.510(4) . ?
C42 C43 1.517(5) . ?
C42 C44 1.511(4) . ?
C39 C40 1.518(4) . ?
C39 C41 1.535(4) . ?
C45 C50 1.393(7) . ?
C45 C46 1.487(5) . ?
C50 C49 1.498(6) . ?
C50 C54 1.520(9) . ?
C49 C48 1.358(5) . ?
C49 C50A 1.183(12) . ?
C48 C47 1.375(5) . ?
C47 C46 1.383(4) . ?
C46 C51 1.498(4) . ?
C46 C45A 1.259(10) . ?
C54 C55 1.516(7) . ?
C54 C56 1.511(10) . ?
C51 C52 1.535(5) . ?
C51 C53 1.533(6) . ?
K2 O1 2.677(2) . ?
K2 N1 2.729(2) . ?
K2 N2 2.632(3) . ?
K2 N6A 2.771(7) . ?
K2 N2A 3.387(15) . ?
K2 N3A 2.867(11) . ?
K2 O2 2.929(7) . ?
O1 C25 1.404(5) . ?
O1 C28 1.395(4) . ?
C25 C26 1.468(7) . ?
C26 C27 1.421(7) . ?
C28 C27 1.496(6) . ?
K1 N3 2.856(3) 2_576 ?
K1 N3 2.857(3) . ?
K1 C1 3.155(2) 2_576 ?
K1 C2 3.131(2) 2_576 ?
K1 C3 3.231(3) 2_576 ?
K1 C4 3.374(3) 2_576 ?
K1 C5 3.426(3) 2_576 ?
K1 C6 3.338(2) 2_576 ?
K1 N2A 3.120(15) 2_576 ?
K1 N2A 3.120(15) . ?
N1 N2 1.286(4) . ?
N1 C1 1.424(3) . ?
N1 N2A 1.512(13) . ?
N2 N3 1.305(4) . ?
N3 C13 1.437(5) . ?
C1 C2 1.403(3) . ?
C1 C6 1.403(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.506(4) . ?
C3 C4 1.371(4) . ?
C4 C5 1.380(4) . ?
C5 C6 1.388(3) . ?
C6 C10 1.515(3) . ?
C7 C9 1.528(4) . ?
C7 C8 1.515(4) . ?
C10 C12 1.514(4) . ?
C10 C11 1.531(4) . ?
C13 C14 1.415(6) . ?
C13 C18 1.393(7) . ?
C14 C15 1.391(4) . ?
C14 C19 1.511(4) . ?
C14 C13A 1.434(19) . ?
C15 C16 1.365(5) . ?
C16 C17 1.369(5) . ?
C17 C18 1.464(6) . ?
C17 C18A 1.10(2) . ?
C18 C22 1.514(8) . ?
C19 C21 1.522(4) . ?
C19 C20 1.536(4) . ?
C22 C23 1.512(6) . ?
C22 C24 1.538(7) . ?
C23 C22A 1.77(2) . ?
N5A N6A 1.303(12) . ?
N6A C45A 1.448(11) . ?
C45A C50A 1.399(15) . ?
C50A C54A 1.530(16) . ?
C54A C55A 1.49(2) . ?
C54A C56A 1.465(19) . ?
N2A N3A 1.307(13) . ?
N3A C13A 1.410(18) . ?
C13A C18A 1.41(3) . ?
C18A C22A 1.53(3) . ?
C22A C24A 1.55(3) . ?
O2 C29 1.470(10) . ?
O2 C32 1.464(13) . ?
C29 C30 1.379(12) . ?
C30 C31 1.487(15) . ?
C31 C32 1.495(12) . ?
C57 C58 1.64(2) . ?
C58 C63 1.358(12) . ?
C58 C59 1.339(12) . ?
C63 C62 1.402(12) . ?
C62 C61 1.383(13) . ?
C61 C60 1.393(13) . ?
C60 C59 1.396(12) . ?
