# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1870565'
loop_
_audit_author_name
_audit_author_address
'qianqian yang'
;China University of Petroleum
China
;
_audit_update_record             
;
2021-04-24 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;
_audit_creation_date             2021-04-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C54 H34 K O8, C2 H8 N'
_chemical_formula_sum            'C56 H42 K N O8'
_chemical_formula_weight         896.00
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.2471(2)
_cell_length_b                   43.0335(8)
_cell_length_c                   10.3618(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4569.23(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7492
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4980
_cell_measurement_theta_min      4.1050
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    1.494
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.527
_diffrn_reflns_theta_min         4.435
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00   5.00   1.00    1.00    --    0.00  73.00 130.00   29
  2  ω    -39.00 -13.00   1.00    1.00    --    0.00 -73.00   1.00   26
  3  ω     48.00  76.00   1.00    2.50    --   54.00 -73.00   1.00   28
  4  ω     70.00 124.00   1.00    2.50    --   54.00  73.00 130.00   54
  5  ω    123.00 154.00   1.00    5.00    --  108.00  73.00 130.00   31
  6  ω     68.00 131.00   1.00    5.00    --  108.00 -73.00   1.00   63
  7  ω     28.00  69.00   1.00    1.00    --    0.00  57.00-180.00   41
  8  ω     42.00  99.00   1.00    2.50    --   54.00  57.00-120.00   57
  9  ω     23.00  99.00   1.00    2.50    --   54.00-125.00  30.00   76
 10  ω     53.00  96.00   1.00    5.00    --  108.00-111.00-120.00   43
 11  ω     35.00 111.00   1.00    5.00    --  108.00-111.00  30.00   76
 12  ω     86.00 113.00   1.00    5.00    --  108.00  63.00-150.00   27
 13  ω    149.00 175.00   1.00    5.00    --  108.00  63.00-150.00   26
 14  ω    108.00 173.00   1.00    5.00    --  108.00  63.00  90.00   65
 15  ω     35.00  69.00   1.00    5.00    --  108.00-111.00 -60.00   34
 16  ω     29.00  69.00   1.00    1.00    --    0.00  57.00 -90.00   40
 17  ω    -20.00   6.00   1.00    1.00    --    0.00  57.00 120.00   26
 18  ω     31.00  60.00   1.00    1.00    --    0.00  57.00 120.00   29
 19  ω     72.00 114.00   1.00    2.50    --   54.00  38.00  90.00   42
 20  ω     44.00  74.00   1.00    2.50    --   54.00 -57.00  30.00   30
 21  ω     13.00  65.00   1.00    2.50    --   54.00 -99.00-180.00   52
 22  ω     81.00 121.00   1.00    2.50    --   54.00  57.00-180.00   40
 23  ω     71.00  97.00   1.00    2.50    --   54.00 -99.00-180.00   26
 24  ω    -14.00  28.00   1.00    2.50    --   54.00 -57.00 -90.00   42
 25  ω     41.00  69.00   1.00    2.50    --   54.00 -57.00 -90.00   28
 26  ω     37.00  63.00   1.00    2.50    --   54.00  38.00-180.00   26
 27  ω    -15.00  23.00   1.00    2.50    --   54.00 -57.00  30.00   38
 28  ω    117.00 151.00   1.00    5.00    --  108.00 178.00 -90.00   34
 29  ω     60.00 102.00   1.00    5.00    --  108.00 178.00 -90.00   42
 30  ω     87.00 175.00   1.00    5.00    --  108.00  63.00  30.00   88
 31  ω     36.00 109.00   1.00    5.00    --  108.00-111.00 -90.00   73
 32  ω    109.00 140.00   1.00    5.00    --  108.00 -77.00-180.00   31
 33  ω    116.00 157.00   1.00    5.00    --  108.00  63.00-120.00   41
 34  ω     93.00 155.00   1.00    5.00    --  108.00  63.00   0.00   62
 35  ω     38.00  66.00   1.00    5.00    --  108.00 -77.00-180.00   28
 36  ω     43.00 130.00   1.00    5.00    --  108.00 -63.00 -60.00   87
 37  ω     84.00 110.00   1.00    5.00    --  108.00-111.00 120.00   26
 38  ω     81.00 106.00   1.00    5.00    --  108.00-111.00 -60.00   25
 39  ω     67.00 124.00   1.00    5.00    --  108.00 -50.00   0.00   57
 40  ω    124.00 168.00   1.00    5.00    --  108.00  50.00 -60.00   44
 41  ω     89.00 115.00   1.00    5.00    --  108.00  50.00 -60.00   26
 42  ω    125.00 169.00   1.00    5.00    --  108.00 111.00 -90.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0082770000
_diffrn_orient_matrix_UB_12      -0.0116727000
_diffrn_orient_matrix_UB_13      0.1403376000
_diffrn_orient_matrix_UB_21      0.0915027000
_diffrn_orient_matrix_UB_22      -0.0264252000
_diffrn_orient_matrix_UB_23      -0.0431875000
_diffrn_orient_matrix_UB_31      0.1189519000
_diffrn_orient_matrix_UB_32      0.0211496000
_diffrn_orient_matrix_UB_33      0.0235051000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                4104
_reflns_number_total             4351
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 1684 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4351
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.076
_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)+(0.0917P)²+1.1223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1274
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H2A-O2
 0.85 with sigma of 0.01
 C28-C29
 2.4 with sigma of 0.02
 C28-N1 = N1-C29
 1.45 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C29) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N1, C28, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N1(0.5) H1A(0.5) H1B(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5)
 C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C15(H15), C18(H18), C21(H21), C26(H26), C27(H27)
6.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.01138(11) -0.500000 0.000000 0.0687(4) Uani 1 2 d S T P . .
O1 O -0.1373(3) -0.04292(8) -0.1920(5) 0.1167(17) Uani 1 1 d . . . . .
O2 O -0.3480(3) -0.03462(6) -0.2000(3) 0.0707(8) Uani 1 1 d D . . . .
H2A H -0.332(6) -0.0182(9) -0.245(5) 0.110(19) Uiso 1 1 d D . . . .
O3 O -0.1312(3) -0.46084(6) -0.3470(3) 0.0730(8) Uani 1 1 d . . . . .
O4 O -0.1907(3) -0.48679(5) -0.1703(2) 0.0556(6) Uani 1 1 d . . . . .
C1 C -0.2466(4) -0.05127(7) -0.1728(4) 0.0571(8) Uani 1 1 d . . . . .
C2 C -0.2974(3) -0.22350(7) 0.1215(3) 0.0489(7) Uani 1 1 d . . . . .
H2 H -0.231289 -0.236776 0.148720 0.059 Uiso 1 1 calc R U . . .
C3 C -0.4887(3) -0.18509(7) 0.0293(4) 0.0533(8) Uani 1 1 d . . . . .
H3 H -0.554769 -0.172636 -0.004095 0.064 Uiso 1 1 calc R U . . .
C4 C -0.4017(3) -0.09317(7) -0.1085(4) 0.0555(8) Uani 1 1 d . . . . .
H4 H -0.470159 -0.080239 -0.132630 0.067 Uiso 1 1 calc R U . . .
C5 C -0.2756(3) -0.08277(7) -0.1178(3) 0.0457(6) Uani 1 1 d . . . . .
C6 C -0.3501(3) -0.31494(6) 0.2049(3) 0.0450(6) Uani 1 1 d . . . . .
H6 H -0.340335 -0.312665 0.293645 0.054 Uiso 1 1 calc R U . . .
C7 C -0.2456(3) -0.43145(6) -0.0393(3) 0.0440(6) Uani 1 1 d . . . . .
H7 H -0.250901 -0.449975 0.006558 0.053 Uiso 1 1 calc R U . . .
C8 C -0.5206(3) -0.21364(6) 0.0827(4) 0.0514(7) Uani 1 1 d . . . . .
H8 H -0.607497 -0.219893 0.084717 0.062 Uiso 1 1 calc R U . . .
C9 C -0.2653(3) -0.19478(7) 0.0708(3) 0.0492(7) Uani 1 1 d . . . . .
H9 H -0.178078 -0.188838 0.067477 0.059 Uiso 1 1 calc R U . . .
C10 C -0.3720(3) -0.32211(6) -0.0584(3) 0.0406(6) Uani 1 1 d . . . . .
H10 H -0.378871 -0.324148 -0.147496 0.049 Uiso 1 1 calc R U . . .
C11 C -0.4277(3) -0.12290(7) -0.0632(4) 0.0568(8) Uani 1 1 d . . . . .
H11 H -0.513854 -0.129551 -0.058017 0.068 Uiso 1 1 calc R U . . .
C12 C -0.1870(4) -0.40384(7) -0.2308(3) 0.0522(8) Uani 1 1 d . . . . .
H12 H -0.152594 -0.403633 -0.313804 0.063 Uiso 1 1 calc R U . . .
C13 C -0.1753(3) -0.10224(7) -0.0797(4) 0.0534(8) Uani 1 1 d . . . . .
H13 H -0.089280 -0.095501 -0.085811 0.064 Uiso 1 1 calc R U . . .
C14 C -0.1693(3) -0.46153(7) -0.2355(3) 0.0491(7) Uani 1 1 d . . . . .
C15 C -0.3055(3) -0.34191(6) 0.1453(3) 0.0444(6) Uani 1 1 d . . . . .
H15 H -0.266360 -0.357317 0.194943 0.053 Uiso 1 1 calc R U . . .
C16 C -0.4620(3) -0.26293(5) 0.1970(2) 0.0344(5) Uani 1 1 d . . . . .
C17 C -0.2754(3) -0.37576(6) -0.0486(3) 0.0378(5) Uani 1 1 d . . . . .
C18 C -0.2253(4) -0.37612(7) -0.1732(3) 0.0513(7) Uani 1 1 d . . . . .
H18 H -0.217187 -0.357584 -0.218641 0.062 Uiso 1 1 calc R U . . .
C19 C -0.4089(3) -0.29143(5) 0.1344(2) 0.0344(5) Uani 1 1 d . . . . .
C20 C -0.3288(3) -0.14298(6) -0.0254(2) 0.0359(5) Uani 1 1 d . . . . .
C21 C -0.2020(3) -0.13173(6) -0.0324(3) 0.0471(7) Uani 1 1 d . . . . .
H21 H -0.133399 -0.144242 -0.004889 0.057 Uiso 1 1 calc R U . . .
C22 C -0.1996(3) -0.43166(7) -0.1658(3) 0.0433(6) Uani 1 1 d . . . . .
C23 C -0.3604(3) -0.17459(5) 0.0245(2) 0.0354(5) Uani 1 1 d . . . . .
C24 C -0.3185(2) -0.34622(6) 0.0133(3) 0.0366(5) Uani 1 1 d . . . . .
C25 C -0.4262(3) -0.23287(5) 0.1326(2) 0.0347(5) Uani 1 1 d . . . . .
C26 C -0.4154(3) -0.29509(6) 0.0003(3) 0.0382(5) Uani 1 1 d . . . . .
H26 H -0.449363 -0.279144 -0.050112 0.046 Uiso 1 1 calc R U . . .
C27 C -0.2833(3) -0.40396(6) 0.0185(3) 0.0423(6) Uani 1 1 d . . . . .
H27 H -0.314192 -0.404175 0.102887 0.051 Uiso 1 1 calc R U . . .
N1 N -0.5282(13) -0.4702(3) -0.1551(16) 0.152(5) Uani 0.5 1 d D U P A -1
H1A H -0.474012 -0.454014 -0.155518 0.183 Uiso 0.5 1 calc R U P A -1
H1B H -0.607941 -0.463923 -0.133271 0.183 Uiso 0.5 1 calc R U P A -1
C28 C -0.4821(18) -0.4949(5) -0.0732(18) 0.179(8) Uani 0.5 1 d D U P A -1
H28A H -0.390272 -0.497866 -0.087009 0.268 Uiso 0.5 1 calc R U P A -1
H28B H -0.527911 -0.513693 -0.093490 0.268 Uiso 0.5 1 calc R U P A -1
H28C H -0.497210 -0.489492 0.015442 0.268 Uiso 0.5 1 calc R U P A -1
C29 C -0.5272(12) -0.4882(3) -0.2877(14) 0.128(5) Uani 0.5 1 d D U P A -1
H29A H -0.479012 -0.476404 -0.350330 0.192 Uiso 0.5 1 calc R U P A -1
H29B H -0.615230 -0.490949 -0.317253 0.192 Uiso 0.5 1 calc R U P A -1
H29C H -0.486816 -0.508108 -0.276217 0.192 Uiso 0.5 1 calc R U P A -1


_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 O2 2.931(3) 5_545 ?
K1 O2 2.931(3) 8_545 ?
K1 O3 2.619(2) 2_545 ?
K1 O3 2.619(2) 3_554 ?
K1 O4 2.779(3) 4_545 ?
K1 O4 2.779(3) . ?
O1 C1 1.193(5) . ?
O2 H2A 0.860(14) . ?
O2 C1 1.293(5) . ?
O3 C14 1.220(5) . ?
O4 C14 1.299(4) . ?
C1 C5 1.500(4) . ?
C2 H2 0.9300 . ?
C2 C9 1.383(4) . ?
C2 C25 1.384(4) . ?
C3 H3 0.9300 . ?
C3 C8 1.387(4) . ?
C3 C23 1.392(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(5) . ?
C4 C11 1.389(4) . ?
C5 C13 1.384(5) . ?
C6 H6 0.9300 . ?
C6 C15 1.392(4) . ?
C6 C19 1.386(4) . ?
C7 H7 0.9300 . ?
C7 C22 1.392(4) . ?
C7 C27 1.381(4) . ?
C8 H8 0.9300 . ?
C8 C25 1.375(4) . ?
C9 H9 0.9300 . ?
C9 C23 1.391(4) . ?
C10 H10 0.9300 . ?
C10 C24 1.389(4) . ?
C10 C26 1.386(4) . ?
C11 H11 0.9300 . ?
C11 C20 1.388(4) . ?
C12 H12 0.9300 . ?
C12 C18 1.390(4) . ?
C12 C22 1.379(4) . ?
C13 H13 0.9300 . ?
C13 C21 1.388(4) . ?
C14 C22 1.507(3) . ?
C15 H15 0.9300 . ?
C15 C24 1.387(4) . ?
C16 C16 1.346(5) 3_455 ?
C16 C19 1.490(3) . ?
C16 C25 1.501(3) . ?
C17 C18 1.390(4) . ?
C17 C24 1.491(3) . ?
C17 C27 1.401(4) . ?
C18 H18 0.9300 . ?
C19 C26 1.400(4) . ?
C20 C21 1.388(4) . ?
C20 C23 1.491(3) . ?
C21 H21 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C28 1.439(12) . ?
N1 C29 1.577(12) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 K1 O2 121.10(13) 8_545 5_545 ?
O3 K1 O2 82.55(8) 2_545 5_545 ?
O3 K1 O2 70.66(8) 2_545 8_545 ?
O3 K1 O2 70.66(8) 3_554 5_545 ?
O3 K1 O2 82.55(8) 3_554 8_545 ?
O3 K1 O3 124.11(16) 2_545 3_554 ?
O3 K1 O4 80.41(9) 2_545 4_545 ?
O3 K1 O4 149.88(9) 2_545 . ?
O3 K1 O4 149.88(9) 3_554 4_545 ?
O3 K1 O4 80.40(9) 3_554 . ?
O4 K1 O2 135.33(6) 4_545 5_545 ?
O4 K1 O2 91.23(8) 4_545 8_545 ?
O4 K1 O2 135.33(6) . 8_545 ?
O4 K1 O2 91.23(8) . 5_545 ?
O4 K1 O4 83.67(12) 4_545 . ?
K1 O2 H2A 93(4) 5_455 . ?
C1 O2 K1 121.5(2) . 5_455 ?
C1 O2 H2A 115(4) . . ?
C14 O3 K1 135.0(2) . 2_544 ?
C14 O4 K1 112.1(2) . . ?
O1 C1 O2 123.4(3) . . ?
O1 C1 C5 121.4(3) . . ?
O2 C1 C5 115.1(3) . . ?
C9 C2 H2 119.4 . . ?
C9 C2 C25 121.3(3) . . ?
C25 C2 H2 119.4 . . ?
C8 C3 H3 119.2 . . ?
C8 C3 C23 121.7(3) . . ?
C23 C3 H3 119.2 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C11 120.4(3) . . ?
C11 C4 H4 119.8 . . ?
C4 C5 C1 120.6(3) . . ?
C4 C5 C13 118.8(3) . . ?
C13 C5 C1 120.6(3) . . ?
C15 C6 H6 119.4 . . ?
C19 C6 H6 119.4 . . ?
C19 C6 C15 121.2(3) . . ?
C22 C7 H7 119.7 . . ?
C27 C7 H7 119.7 . . ?
C27 C7 C22 120.6(3) . . ?
C3 C8 H8 119.4 . . ?
C25 C8 C3 121.2(3) . . ?
C25 C8 H8 119.4 . . ?
C2 C9 H9 119.2 . . ?
C2 C9 C23 121.5(3) . . ?
C23 C9 H9 119.2 . . ?
C24 C10 H10 119.4 . . ?
C26 C10 H10 119.4 . . ?
C26 C10 C24 121.2(3) . . ?
C4 C11 H11 119.0 . . ?
C20 C11 C4 121.9(3) . . ?
C20 C11 H11 119.0 . . ?
C18 C12 H12 119.7 . . ?
C22 C12 H12 119.7 . . ?
C22 C12 C18 120.6(3) . . ?
C5 C13 H13 119.7 . . ?
C5 C13 C21 120.5(3) . . ?
C21 C13 H13 119.7 . . ?
O3 C14 O4 124.6(3) . . ?
O3 C14 C22 119.9(3) . . ?
O4 C14 C22 115.5(3) . . ?
C6 C15 H15 119.4 . . ?
C24 C15 C6 121.2(3) . . ?
C24 C15 H15 119.4 . . ?
C16 C16 C19 124.50(13) 3_455 . ?
C16 C16 C25 120.27(13) 3_455 . ?
C19 C16 C25 115.2(2) . . ?
C18 C17 C24 121.2(2) . . ?
C18 C17 C27 118.2(2) . . ?
C27 C17 C24 120.6(2) . . ?
C12 C18 H18 119.6 . . ?
C17 C18 C12 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C6 C19 C16 122.0(2) . . ?
C6 C19 C26 117.5(2) . . ?
C26 C19 C16 120.5(2) . . ?
C11 C20 C21 116.8(2) . . ?
C11 C20 C23 120.5(2) . . ?
C21 C20 C23 122.7(2) . . ?
C13 C21 C20 121.4(3) . . ?
C13 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C7 C22 C14 121.7(3) . . ?
C12 C22 C7 119.0(2) . . ?
C12 C22 C14 119.2(3) . . ?
C3 C23 C20 120.9(2) . . ?
C9 C23 C3 116.5(2) . . ?
C9 C23 C20 122.5(2) . . ?
C10 C24 C17 121.6(2) . . ?
C15 C24 C10 117.8(2) . . ?
C15 C24 C17 120.7(2) . . ?
C2 C25 C16 121.4(2) . . ?
C8 C25 C2 117.7(2) . . ?
C8 C25 C16 120.9(2) . . ?
C10 C26 C19 121.0(2) . . ?
C10 C26 H26 119.5 . . ?
C19 C26 H26 119.5 . . ?
C7 C27 C17 120.7(3) . . ?
C7 C27 H27 119.7 . . ?
C17 C27 H27 119.7 . . ?
H1A N1 H1B 109.7 . . ?
C28 N1 H1A 112.1 . . ?
C28 N1 H1B 112.1 . . ?
C28 N1 C29 98.6(12) . . ?
C29 N1 H1A 112.1 . . ?
C29 N1 H1B 112.1 . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 O2 C1 O1 -101.2(5) 5_455 . . . ?
K1 O2 C1 C5 80.4(3) 5_455 . . . ?
K1 O3 C14 O4 -20.3(6) 2_544 . . . ?
K1 O3 C14 C22 162.1(2) 2_544 . . . ?
K1 O4 C14 O3 101.7(4) . . . . ?
K1 O4 C14 C22 -80.6(3) . . . . ?
O1 C1 C5 C4 -173.4(5) . . . . ?
O1 C1 C5 C13 4.4(6) . . . . ?
O2 C1 C5 C4 5.0(5) . . . . ?
O2 C1 C5 C13 -177.2(3) . . . . ?
O3 C14 C22 C7 178.8(3) . . . . ?
O3 C14 C22 C12 1.7(5) . . . . ?
O4 C14 C22 C7 1.0(4) . . . . ?
O4 C14 C22 C12 -176.2(3) . . . . ?
C1 C5 C13 C21 -178.1(3) . . . . ?
C2 C9 C23 C3 -1.4(5) . . . . ?
C2 C9 C23 C20 177.3(3) . . . . ?
C3 C8 C25 C2 -3.4(5) . . . . ?
C3 C8 C25 C16 176.5(3) . . . . ?
C4 C5 C13 C21 -0.2(5) . . . . ?
C4 C11 C20 C21 1.3(5) . . . . ?
C4 C11 C20 C23 179.2(3) . . . . ?
C5 C4 C11 C20 0.3(6) . . . . ?
C5 C13 C21 C20 1.9(5) . . . . ?
C6 C15 C24 C10 2.9(5) . . . . ?
C6 C15 C24 C17 -177.4(3) . . . . ?
C6 C19 C26 C10 3.9(4) . . . . ?
C8 C3 C23 C9 2.7(5) . . . . ?
C8 C3 C23 C20 -176.0(3) . . . . ?
C9 C2 C25 C8 4.7(5) . . . . ?
C9 C2 C25 C16 -175.2(3) . . . . ?
C11 C4 C5 C1 177.0(4) . . . . ?
C11 C4 C5 C13 -0.9(6) . . . . ?
C11 C20 C21 C13 -2.4(5) . . . . ?
C11 C20 C23 C3 2.6(4) . . . . ?
C11 C20 C23 C9 -176.0(3) . . . . ?
C15 C6 C19 C16 177.5(3) . . . . ?
C15 C6 C19 C26 -3.3(5) . . . . ?
C16 C16 C19 C6 -46.7(5) 3_455 . . . ?
C16 C16 C19 C26 134.1(4) 3_455 . . . ?
C16 C16 C25 C2 118.9(4) 3_455 . . . ?
C16 C16 C25 C8 -61.0(5) 3_455 . . . ?
C16 C19 C26 C10 -176.9(2) . . . . ?
C18 C12 C22 C7 -3.0(5) . . . . ?
C18 C12 C22 C14 174.2(3) . . . . ?
C18 C17 C24 C10 32.5(4) . . . . ?
C18 C17 C24 C15 -147.2(3) . . . . ?
C18 C17 C27 C7 -1.8(5) . . . . ?
C19 C6 C15 C24 -0.1(5) . . . . ?
C19 C16 C25 C2 -61.6(4) . . . . ?
C19 C16 C25 C8 118.4(3) . . . . ?
C21 C20 C23 C3 -179.6(3) . . . . ?
C21 C20 C23 C9 1.8(4) . . . . ?
C22 C7 C27 C17 -0.3(5) . . . . ?
C22 C12 C18 C17 0.8(6) . . . . ?
C23 C3 C8 C25 -0.3(6) . . . . ?
C23 C20 C21 C13 179.8(3) . . . . ?
C24 C10 C26 C19 -1.2(4) . . . . ?
C24 C17 C18 C12 -179.1(3) . . . . ?
C24 C17 C27 C7 178.9(3) . . . . ?
C25 C2 C9 C23 -2.4(6) . . . . ?
C25 C16 C19 C6 133.9(3) . . . . ?
C25 C16 C19 C26 -45.3(4) . . . . ?
C26 C10 C24 C15 -2.3(4) . . . . ?
C26 C10 C24 C17 178.1(3) . . . . ?
C27 C7 C22 C12 2.8(5) . . . . ?
C27 C7 C22 C14 -174.4(3) . . . . ?
C27 C17 C18 C12 1.6(5) . . . . ?
C27 C17 C24 C10 -148.2(3) . . . . ?
C27 C17 C24 C15 32.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.479
_oxdiff_exptl_absorpt_empirical_full_min 0.723
