# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_90063_cmpd2
_database_code_depnum_ccdc_archive 'CCDC 2377358'
loop_
_audit_author_name
_audit_author_address
'Michael Gau'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2024-08-13 deposited with the CCDC.	2024-10-06 downloaded from the CCDC.
;

#Crystallographer: Michael R. Gau

_audit_creation_date             2023-08-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2019/3
_chemical_formula_moiety         'C41 H65 Fe K N5 O6, C12 H24 K O6'
_chemical_formula_sum            'C53 H89 Fe K2 N5 O12'
_chemical_formula_weight         1122.34

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'
Fe Fe 0.3463 0.8444 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.8155(4)
_cell_length_b                   9.8873(2)
_cell_length_c                   27.5274(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.332(2)
_cell_angle_gamma                90
_cell_volume                     5937.46(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    54521
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.0690
_cell_measurement_theta_min      3.4580
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            162380
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_min         3.145
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix 3000HE'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  17.00   0.50   45.00    --  -10.49 -77.00  30.00   78
  2  ω    -38.00  10.00   0.50   45.00    --  -10.49 -79.00  88.35   96
  3  ω     -3.00  23.00   0.50   45.00    --  -10.49  57.00-150.00   52
  4  ω    -27.00  18.00   0.50   45.00    --  -10.49 -80.00  -1.17   90
  5  ω    -43.00  16.00   0.50   45.00    --  -10.49 -78.00-124.29  118
  6  ω    -36.00   6.00   0.50   45.00    --  -10.49 -79.00 -78.53   84
  7  ω    -22.00   8.00   0.50   45.00    --  -10.49 -80.00 -64.93   60
  8  ω     26.00  54.00   0.50   45.00    --  -10.49  57.00-150.00   56
  9  ω    -77.00   1.00   0.50   45.00    --  -10.49 -57.00 -30.00  156
 10  ω    -30.00  43.00   0.50   45.00    --  -10.49  78.00 166.43  146
 11  ω     -7.00  18.00   0.50   45.00    --  -10.49 -80.00 -44.29   50
 12  ω    -79.00  11.00   0.50   45.00    --  -10.49 -77.00-161.93  180
 13  ω    -32.00  58.00   0.50   45.00    --  -10.49  57.00 -90.00  180
 14  ω    -57.00 -25.00   0.50   45.00    --  -10.49 -37.00-180.00   64
 15  ω    -37.00   5.00   0.50   45.00    --  -10.49 -19.00  60.00   84
 16  ω    -42.00  11.00   0.50   45.00    --  -10.49 -80.00 -11.73  106
 17  ω    -39.00   7.00   0.50   45.00    --  -10.49 -80.00 160.29   92
 18  ω    -37.00   4.00   0.50   45.00    --  -10.49  77.00 150.00   82
 19  ω     10.00  36.00   0.50   45.00    --   11.15  57.00   0.00   52
 20  ω    -20.00  39.00   0.50   45.00    --   11.15 -80.00 -86.06  118
 21  ω    -57.00  35.00   0.50   45.00    --   11.15 -77.00  60.00  184
 22  ω    -61.00  -1.00   0.50   45.00    --   11.15 -19.00 -60.00  120
 23  ω    -31.00  -5.00   0.50   45.00    --   11.15 -78.00  40.43   52
 24  ω    -61.00  -1.00   0.50   45.00    --   11.15 -19.00-120.00  120
 25  ω    -44.00   4.00   0.50   45.00    --   11.15 -19.00  60.00   96
 26  ω     44.00  77.00   0.50   45.00    --   11.15  77.00-180.00   66
 27  ω    -59.00   4.00   0.50   45.00    --   11.15 -19.00 -30.00  126
 28  ω    -17.00  20.00   0.50   45.00    --   11.15  80.00-149.98   74
 29  ω    -11.00  20.00   0.50   45.00    --   11.15 -37.00 -90.00   62
 30  ω     13.00  38.00   0.50   45.00    --   11.15 -77.00  30.00   50
 31  ω    -45.00 -19.00   0.50   45.00    --   11.15 -77.00  30.00   52
 32  ω    -14.00  42.00   0.50   45.00    --   11.15  80.00 -98.57  112
 33  ω    -57.00   4.00   0.50   45.00    --   11.15 -19.00  30.00  122
 34  ω    -10.00  79.00   0.50   45.00    --   11.15  57.00 150.00  178
 35  ω    -59.00   3.00   0.50   45.00    --   11.15 -19.00  90.00  124
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-i'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0079826000
_diffrn_orient_matrix_UB_12      -0.0036386000
_diffrn_orient_matrix_UB_13      -0.0249838000
_diffrn_orient_matrix_UB_21      0.0264220000
_diffrn_orient_matrix_UB_22      0.0382452000
_diffrn_orient_matrix_UB_23      -0.0058872000
_diffrn_orient_matrix_UB_31      0.0171735000
_diffrn_orient_matrix_UB_32      -0.0606146000
_diffrn_orient_matrix_UB_33      -0.0022132000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8977
_reflns_number_total             10842
_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 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         10842
_refine_ls_number_restraints     1128
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0814
_refine_ls_restrained_S_all      1.026
_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)+(0.0654P)²+17.8049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1873
_refine_ls_wR_factor_ref         0.1956
_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. Uiso/Uaniso restraints and constraints
O8 \\sim O9 \\sim O7 \\sim O12 \\sim O10 \\sim O11 \\sim C44 \\sim C43 \\sim
C45 \\sim C42 \\sim C46 \\sim C53 \\sim C52 \\sim C51 \\sim C50 \\sim C47 \\sim
C49 \\sim C48 \\sim O8* \\sim O9* \\sim O7* \\sim O12* \\sim O10* \\sim O11*
\\sim C44* \\sim C43* \\sim C45* \\sim C42* \\sim C46* \\sim C53* \\sim C52*
\\sim C51* \\sim C50* \\sim C47* \\sim C49* \\sim C48*: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
O4 \\sim O5 \\sim O1 \\sim O3 \\sim O2 \\sim O6 \\sim C37 \\sim C36 \\sim C38
\\sim C35 \\sim C34 \\sim C32 \\sim C33 \\sim C39 \\sim C41 \\sim C40 \\sim C31
\\sim C30 \\sim K1 \\sim O4* \\sim O5* \\sim O1* \\sim O3* \\sim O2* \\sim O6*
\\sim C37* \\sim C38* \\sim C34* \\sim C32* \\sim C33* \\sim C39* \\sim C41*
\\sim C40* \\sim C31* \\sim C30* \\sim C36* \\sim C35*: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
3. Others
 Sof(O7*)=Sof(O8*)=Sof(O9*)=Sof(O10*)=Sof(O11*)=Sof(O12*)=Sof(C42*)=Sof(H42C)=
 Sof(H42D)=Sof(C43*)=Sof(H43C)=Sof(H43D)=Sof(C44*)=Sof(H44C)=Sof(H44D)=Sof(C45*
 )=Sof(H45C)=Sof(H45D)=Sof(C46*)=Sof(H46C)=Sof(H46D)=Sof(C47*)=Sof(H47C)=
 Sof(H47D)=Sof(C48*)=Sof(H48C)=Sof(H48D)=Sof(C49*)=Sof(H49C)=Sof(H49D)=Sof(C50*
 )=Sof(H50C)=Sof(H50D)=Sof(C51*)=Sof(H51C)=Sof(H51D)=Sof(C52*)=Sof(H52C)=
 Sof(H52D)=Sof(C53*)=Sof(H53C)=Sof(H53D)=1-FVAR(1)
 Sof(O7)=Sof(O8)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=Sof(C42)=Sof(H42A)=
 Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=
 Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47A)=Sof(H47B)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=
 Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=
 Sof(H53A)=Sof(H53B)=FVAR(1)
 Sof(O1*)=Sof(O2*)=Sof(O3*)=Sof(O4*)=Sof(O5*)=Sof(O6*)=Sof(C30*)=Sof(H30C)=
 Sof(H30D)=Sof(C31*)=Sof(H31C)=Sof(H31D)=Sof(C32*)=Sof(H32C)=Sof(H32D)=Sof(C33*
 )=Sof(H33C)=Sof(H33D)=Sof(C34*)=Sof(H34C)=Sof(H34D)=Sof(C35*)=Sof(H35C)=
 Sof(H35D)=Sof(C36*)=Sof(H36C)=Sof(H36D)=Sof(C37*)=Sof(H37C)=Sof(H37D)=Sof(C38*
 )=Sof(H38C)=Sof(H38D)=Sof(C39*)=Sof(H39C)=Sof(H39D)=Sof(C40*)=Sof(H40C)=
 Sof(H40D)=Sof(C41*)=Sof(H41C)=Sof(H41D)=1-FVAR(2)
 Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(C30)=Sof(H30A)=Sof(H30B)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=
 Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=
 Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=
 Sof(H41B)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C30*(H30C,H30D), C31(H31A,H31B), C31*(H31C,H31D), C32(H32A,
 H32B), C32*(H32C,H32D), C33(H33A,H33B), C33*(H33C,H33D), C34(H34A,H34B), C34*
 (H34C,H34D), C35(H35A,H35B), C35*(H35C,H35D), C36(H36A,H36B), C36*(H36C,H36D),
 C37(H37A,H37B), C37*(H37C,H37D), C38(H38A,H38B), C38*(H38C,H38D), C39(H39A,
 H39B), C39*(H39C,H39D), C40(H40A,H40B), C40*(H40C,H40D), C41(H41A,H41B), C41*
 (H41C,H41D), C42(H42A,H42B), C42*(H42C,H42D), C43(H43A,H43B), C43*(H43C,H43D),
 C44(H44A,H44B), C44*(H44C,H44D), C45(H45A,H45B), C45*(H45C,H45D), C46(H46A,
 H46B), C46*(H46C,H46D), C47(H47A,H47B), C47*(H47C,H47D), C48(H48A,H48B), C48*
 (H48C,H48D), C49(H49A,H49B), C49*(H49C,H49D), C50(H50A,H50B), C50*(H50C,H50D),
 C51(H51A,H51B), C51*(H51C,H51D), C52(H52A,H52B), C52*(H52C,H52D), C53(H53A,
 H53B), C53*(H53C,H53D)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C20(H20)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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
Fe1 Fe 0.72539(3) 0.40378(6) 0.61976(2) 0.04273(19) Uani 1 1 d . . . . .
K1 K 0.56324(5) 0.13078(11) 0.54019(5) 0.0609(3) Uani 1 1 d . . . . .
O1 O 0.6808(3) 0.0251(7) 0.5363(2) 0.0599(12) Uani 0.694(6) 1 d . U P A 1
O1* O 0.6771(8) 0.0198(18) 0.5150(6) 0.0629(15) Uani 0.306(6) 1 d . U P A 2
O2 O 0.6166(2) 0.0202(6) 0.6276(2) 0.0573(11) Uani 0.694(6) 1 d . U P A 1
O2* O 0.6285(6) 0.0621(14) 0.6068(6) 0.0611(14) Uani 0.306(6) 1 d . U P A 2
O3 O 0.5224(3) 0.2149(6) 0.6297(2) 0.0562(12) Uani 0.694(6) 1 d . U P A 1
O3* O 0.5071(6) 0.1541(15) 0.6283(5) 0.0574(15) Uani 0.306(6) 1 d . U P A 2
O4 O 0.4493(10) 0.265(4) 0.5481(14) 0.0534(13) Uani 0.694(6) 1 d . U P A 1
O4* O 0.444(2) 0.262(8) 0.547(3) 0.0535(15) Uani 0.306(6) 1 d . U P A 2
O5 O 0.4875(4) 0.1436(15) 0.4584(5) 0.0565(14) Uani 0.694(6) 1 d . U P A 1
O5* O 0.4758(11) 0.142(4) 0.4529(12) 0.0558(16) Uani 0.306(6) 1 d . U P A 2
O6 O 0.6179(3) 0.1285(8) 0.4535(3) 0.0677(15) Uani 0.694(6) 1 d . U P A 1
O6* O 0.6052(9) 0.0992(18) 0.4362(7) 0.0641(17) Uani 0.306(6) 1 d . U P A 2
N1 N 0.78599(16) 0.2847(3) 0.64840(12) 0.0371(8) Uani 1 1 d . . . . .
N2 N 0.70156(18) 0.4165(4) 0.69371(14) 0.0499(10) Uani 1 1 d . . . . .
N3 N 0.79467(14) 0.4181(3) 0.56746(11) 0.0322(7) Uani 1 1 d . . . . .
N4 N 0.65625(19) 0.3981(4) 0.58550(16) 0.0529(10) Uani 1 1 d . . . . .
N5 N 0.6129(2) 0.3913(5) 0.56188(19) 0.0671(13) Uani 1 1 d . . . . .
C1 C 0.83816(18) 0.2532(4) 0.62221(13) 0.0304(8) Uani 1 1 d . . . . .
C2 C 0.88527(19) 0.1803(4) 0.64415(13) 0.0358(9) Uani 1 1 d . . . . .
H2 H 0.920241 0.158994 0.626577 0.043 Uiso 1 1 calc R U . . .
C3 C 0.8802(2) 0.1390(4) 0.69261(14) 0.0416(10) Uani 1 1 d . . . . .
H3 H 0.910569 0.085883 0.706891 0.050 Uiso 1 1 calc R U . . .
C4 C 0.8293(2) 0.1785(4) 0.71900(14) 0.0457(11) Uani 1 1 d . . . . .
H4 H 0.826639 0.155545 0.751693 0.055 Uiso 1 1 calc R U . . .
C5 C 0.7825(2) 0.2510(4) 0.69759(15) 0.0424(10) Uani 1 1 d . . . . .
C6 C 0.7281(2) 0.3085(5) 0.71981(17) 0.0511(12) Uani 1 1 d . . . . .
C7 C 0.6944(3) 0.2813(5) 0.76218(19) 0.0648(16) Uani 1 1 d . . . . .
C8 C 0.6481(3) 0.3802(6) 0.7619(2) 0.0718(17) Uani 1 1 d . . . . .
H8 H 0.618502 0.390515 0.785767 0.086 Uiso 1 1 calc R U . . .
C9 C 0.6532(3) 0.4604(5) 0.7206(2) 0.0625(15) Uani 1 1 d . . . . .
C10 C 0.7030(3) 0.1718(6) 0.8016(2) 0.0714(18) Uani 1 1 d . . . . .
C11 C 0.6447(4) 0.1574(7) 0.8319(2) 0.105(3) Uani 1 1 d . . . . .
H11A H 0.609634 0.154555 0.810653 0.158 Uiso 1 1 calc R U . . .
H11B H 0.641215 0.233203 0.853446 0.158 Uiso 1 1 calc R U . . .
H11C H 0.646710 0.075337 0.850451 0.158 Uiso 1 1 calc R U . . .
C12 C 0.7553(4) 0.2066(6) 0.83638(19) 0.086(2) Uani 1 1 d . . . . .
H12A H 0.761846 0.132669 0.858429 0.130 Uiso 1 1 calc R U . . .
H12B H 0.744996 0.286412 0.854409 0.130 Uiso 1 1 calc R U . . .
H12C H 0.792013 0.222496 0.818185 0.130 Uiso 1 1 calc R U . . .
C13 C 0.7125(3) 0.0309(5) 0.7788(2) 0.0721(17) Uani 1 1 d . . . . .
H13A H 0.676552 0.005720 0.760737 0.108 Uiso 1 1 calc R U . . .
H13B H 0.719827 -0.034164 0.804085 0.108 Uiso 1 1 calc R U . . .
H13C H 0.747156 0.033528 0.757488 0.108 Uiso 1 1 calc R U . . .
C14 C 0.6127(3) 0.5795(6) 0.7059(2) 0.0688(16) Uani 1 1 d . . . . .
C15 C 0.5524(3) 0.5251(7) 0.6859(3) 0.092(2) Uani 1 1 d . . . . .
H15A H 0.527273 0.599034 0.675094 0.138 Uiso 1 1 calc R U . . .
H15B H 0.531410 0.476042 0.710904 0.138 Uiso 1 1 calc R U . . .
H15C H 0.560424 0.465766 0.659067 0.138 Uiso 1 1 calc R U . . .
C16 C 0.6418(3) 0.6705(5) 0.6681(2) 0.0702(16) Uani 1 1 d . . . . .
H16A H 0.680425 0.703238 0.680046 0.105 Uiso 1 1 calc R U . . .
H16B H 0.615126 0.745714 0.661510 0.105 Uiso 1 1 calc R U . . .
H16C H 0.648100 0.620170 0.638705 0.105 Uiso 1 1 calc R U . . .
C17 C 0.5990(3) 0.6666(7) 0.7513(3) 0.095(2) Uani 1 1 d . . . . .
H17A H 0.636728 0.700151 0.764742 0.142 Uiso 1 1 calc R U . . .
H17B H 0.578393 0.612420 0.775110 0.142 Uiso 1 1 calc R U . . .
H17C H 0.573270 0.741383 0.742205 0.142 Uiso 1 1 calc R U . . .
C18 C 0.83605(17) 0.3104(4) 0.57352(13) 0.0293(8) Uani 1 1 d . . . . .
C19 C 0.86683(17) 0.2859(4) 0.52969(13) 0.0300(8) Uani 1 1 d . . . . .
C20 C 0.84444(18) 0.3835(4) 0.49724(13) 0.0337(9) Uani 1 1 d . . . . .
H20 H 0.856609 0.393687 0.465125 0.040 Uiso 1 1 calc R U . . .
C21 C 0.80127(18) 0.4626(4) 0.52067(14) 0.0341(9) Uani 1 1 d . . . . .
C22 C 0.91297(17) 0.1753(4) 0.51621(13) 0.0318(8) Uani 1 1 d . . . . .
C23 C 0.89272(19) 0.0354(4) 0.53434(14) 0.0374(9) Uani 1 1 d . . . . .
H23A H 0.883929 0.040142 0.568425 0.056 Uiso 1 1 calc R U . . .
H23B H 0.924965 -0.028817 0.528963 0.056 Uiso 1 1 calc R U . . .
H23C H 0.856596 0.007555 0.516947 0.056 Uiso 1 1 calc R U . . .
C24 C 0.9177(2) 0.1648(5) 0.46071(14) 0.0419(10) Uani 1 1 d . . . . .
H24A H 0.878092 0.144952 0.447194 0.063 Uiso 1 1 calc R U . . .
H24B H 0.945841 0.093879 0.452410 0.063 Uiso 1 1 calc R U . . .
H24C H 0.932283 0.249078 0.447836 0.063 Uiso 1 1 calc R U . . .
C25 C 0.97740(18) 0.2090(4) 0.53539(15) 0.0395(10) Uani 1 1 d . . . . .
H25A H 0.991228 0.292025 0.521047 0.059 Uiso 1 1 calc R U . . .
H25B H 1.005089 0.137332 0.527059 0.059 Uiso 1 1 calc R U . . .
H25C H 0.976185 0.218840 0.570071 0.059 Uiso 1 1 calc R U . . .
C26 C 0.76438(19) 0.5772(5) 0.49788(16) 0.0440(11) Uani 1 1 d . . . . .
C27 C 0.7131(2) 0.5175(6) 0.46633(17) 0.0544(13) Uani 1 1 d . . . . .
H27A H 0.730668 0.462142 0.441359 0.082 Uiso 1 1 calc R U . . .
H27B H 0.689978 0.589507 0.451690 0.082 Uiso 1 1 calc R U . . .
H27C H 0.686589 0.463490 0.486132 0.082 Uiso 1 1 calc R U . . .
C28 C 0.8066(2) 0.6635(6) 0.4658(2) 0.0616(15) Uani 1 1 d . . . . .
H28A H 0.839812 0.698269 0.485195 0.092 Uiso 1 1 calc R U . . .
H28B H 0.783701 0.737361 0.452245 0.092 Uiso 1 1 calc R U . . .
H28C H 0.822731 0.608721 0.440111 0.092 Uiso 1 1 calc R U . . .
C29 C 0.7365(2) 0.6712(5) 0.53614(18) 0.0522(12) Uani 1 1 d . . . . .
H29A H 0.707095 0.621957 0.555011 0.078 Uiso 1 1 calc R U . . .
H29B H 0.716544 0.745751 0.520268 0.078 Uiso 1 1 calc R U . . .
H29C H 0.768354 0.704695 0.557112 0.078 Uiso 1 1 calc R U . . .
C30 C 0.7117(4) 0.0508(9) 0.5793(4) 0.0590(13) Uani 0.694(6) 1 d . U P A 1
H30A H 0.712410 0.147303 0.585641 0.071 Uiso 0.694(6) 1 calc R U P A 1
H30B H 0.753675 0.019205 0.577026 0.071 Uiso 0.694(6) 1 calc R U P A 1
C30* C 0.7158(9) 0.064(2) 0.5511(9) 0.0613(16) Uani 0.306(6) 1 d . U P A 2
H30C H 0.717389 0.161816 0.551395 0.074 Uiso 0.306(6) 1 calc R U P A 2
H30D H 0.756827 0.029400 0.545816 0.074 Uiso 0.306(6) 1 calc R U P A 2
C31 C 0.6799(4) -0.0206(9) 0.6196(4) 0.0601(14) Uani 0.694(6) 1 d . U P A 1
H31A H 0.680560 -0.116905 0.612852 0.072 Uiso 0.694(6) 1 calc R U P A 1
H31B H 0.702888 -0.005835 0.649350 0.072 Uiso 0.694(6) 1 calc R U P A 1
C31* C 0.6899(9) 0.010(2) 0.6006(9) 0.0597(15) Uani 0.306(6) 1 d . U P A 2
H31C H 0.689052 -0.088559 0.600427 0.072 Uiso 0.306(6) 1 calc R U P A 2
H31D H 0.715931 0.038939 0.627298 0.072 Uiso 0.306(6) 1 calc R U P A 2
C32 C 0.6111(5) 0.1185(10) 0.6639(5) 0.0606(14) Uani 0.694(6) 1 d . U P A 1
H32A H 0.625930 0.082196 0.694465 0.073 Uiso 0.694(6) 1 calc R U P A 1
H32B H 0.636109 0.196207 0.655647 0.073 Uiso 0.694(6) 1 calc R U P A 1
C32* C 0.6058(13) 0.081(2) 0.6571(11) 0.0608(16) Uani 0.306(6) 1 d . U P A 2
H32C H 0.633016 0.146569 0.671909 0.073 Uiso 0.306(6) 1 calc R U P A 2
H32D H 0.613854 -0.004377 0.673549 0.073 Uiso 0.306(6) 1 calc R U P A 2
C33 C 0.5501(4) 0.1592(10) 0.6690(4) 0.0638(14) Uani 0.694(6) 1 d . U P A 1
H33A H 0.526285 0.081001 0.678685 0.077 Uiso 0.694(6) 1 calc R U P A 1
H33B H 0.548234 0.224131 0.695335 0.077 Uiso 0.694(6) 1 calc R U P A 1
C33* C 0.5337(10) 0.127(2) 0.6738(10) 0.0605(16) Uani 0.306(6) 1 d . U P A 2
H33C H 0.512637 0.053724 0.690335 0.073 Uiso 0.306(6) 1 calc R U P A 2
H33D H 0.534156 0.206255 0.694416 0.073 Uiso 0.306(6) 1 calc R U P A 2
C34 C 0.4629(5) 0.2807(8) 0.6328(4) 0.0549(14) Uani 0.694(6) 1 d . U P A 1
H34A H 0.461724 0.341322 0.660513 0.066 Uiso 0.694(6) 1 calc R U P A 1
H34B H 0.430632 0.214031 0.636266 0.066 Uiso 0.694(6) 1 calc R U P A 1
C34* C 0.4576(12) 0.237(2) 0.6329(10) 0.0556(16) Uani 0.306(6) 1 d . U P A 2
H34C H 0.461235 0.286692 0.663108 0.067 Uiso 0.306(6) 1 calc R U P A 2
H34D H 0.420855 0.181731 0.634709 0.067 Uiso 0.306(6) 1 calc R U P A 2
C35 C 0.4548(7) 0.3591(11) 0.5859(5) 0.0536(14) Uani 0.694(6) 1 d . U P A 1
H35A H 0.418384 0.415101 0.587525 0.064 Uiso 0.694(6) 1 calc R U P A 1
H35B H 0.489947 0.417317 0.580574 0.064 Uiso 0.694(6) 1 calc R U P A 1
C35* C 0.4510(16) 0.334(3) 0.5921(11) 0.0542(16) Uani 0.306(6) 1 d . U P A 2
H35C H 0.415311 0.390522 0.597342 0.065 Uiso 0.306(6) 1 calc R U P A 2
H35D H 0.486809 0.391958 0.590839 0.065 Uiso 0.306(6) 1 calc R U P A 2
C36 C 0.4467(12) 0.332(3) 0.5007(6) 0.0531(14) Uani 0.694(6) 1 d . U P A 1
H36A H 0.414098 0.398660 0.500775 0.064 Uiso 0.694(6) 1 calc R U P A 1
H36B H 0.485043 0.378755 0.495022 0.064 Uiso 0.694(6) 1 calc R U P A 1
C36* C 0.444(3) 0.335(6) 0.5066(15) 0.0536(16) Uani 0.306(6) 1 d . U P A 2
H36C H 0.483398 0.375714 0.500645 0.064 Uiso 0.306(6) 1 calc R U P A 2
H36D H 0.413136 0.406642 0.508430 0.064 Uiso 0.306(6) 1 calc R U P A 2
C37 C 0.4358(6) 0.2354(19) 0.4617(6) 0.0543(15) Uani 0.694(6) 1 d . U P A 1
H37A H 0.398660 0.184681 0.468100 0.065 Uiso 0.694(6) 1 calc R U P A 1
H37B H 0.430529 0.283128 0.431198 0.065 Uiso 0.694(6) 1 calc R U P A 1
C37* C 0.4268(16) 0.232(4) 0.4662(15) 0.0544(16) Uani 0.306(6) 1 d . U P A 2
H37C H 0.392375 0.178094 0.477188 0.065 Uiso 0.306(6) 1 calc R U P A 2
H37D H 0.413686 0.281086 0.437551 0.065 Uiso 0.306(6) 1 calc R U P A 2
C38 C 0.5220(4) 0.1683(13) 0.4160(4) 0.0587(15) Uani 0.694(6) 1 d . U P A 1
H38A H 0.534677 0.262292 0.415109 0.070 Uiso 0.694(6) 1 calc R U P A 1
H38B H 0.497051 0.150379 0.387450 0.070 Uiso 0.694(6) 1 calc R U P A 1
C38* C 0.5049(10) 0.171(3) 0.4085(11) 0.0591(17) Uani 0.306(6) 1 d . U P A 2
H38C H 0.521338 0.262252 0.409017 0.071 Uiso 0.306(6) 1 calc R U P A 2
H38D H 0.475909 0.163890 0.381819 0.071 Uiso 0.306(6) 1 calc R U P A 2
C39 C 0.5773(4) 0.0786(11) 0.4158(4) 0.0637(15) Uani 0.694(6) 1 d . U P A 1
H39A H 0.565727 -0.014307 0.422351 0.076 Uiso 0.694(6) 1 calc R U P A 1
H39B H 0.597386 0.082183 0.384473 0.076 Uiso 0.694(6) 1 calc R U P A 1
C39* C 0.5555(9) 0.070(2) 0.4026(9) 0.0615(18) Uani 0.306(6) 1 d . U P A 2
H39C H 0.539933 -0.019865 0.408515 0.074 Uiso 0.306(6) 1 calc R U P A 2
H39D H 0.570594 0.073871 0.369528 0.074 Uiso 0.306(6) 1 calc R U P A 2
C40 C 0.6773(4) 0.0605(10) 0.4516(4) 0.0671(14) Uani 0.694(6) 1 d . U P A 1
H40A H 0.700094 0.090838 0.423463 0.080 Uiso 0.694(6) 1 calc R U P A 1
H40B H 0.671651 -0.036620 0.449175 0.080 Uiso 0.694(6) 1 calc R U P A 1
C40* C 0.6568(9) 0.016(2) 0.4326(8) 0.0647(17) Uani 0.306(6) 1 d . U P A 2
H40C H 0.675468 0.026328 0.400933 0.078 Uiso 0.306(6) 1 calc R U P A 2
H40D H 0.644942 -0.078118 0.436481 0.078 Uiso 0.306(6) 1 calc R U P A 2
C41 C 0.7114(4) 0.0951(10) 0.4973(4) 0.0664(14) Uani 0.694(6) 1 d . U P A 1
H41A H 0.753747 0.066037 0.495184 0.080 Uiso 0.694(6) 1 calc R U P A 1
H41B H 0.710637 0.192000 0.502870 0.080 Uiso 0.694(6) 1 calc R U P A 1
C41* C 0.7031(10) 0.057(2) 0.4731(9) 0.0637(16) Uani 0.306(6) 1 d . U P A 2
H41C H 0.741851 0.010334 0.468767 0.076 Uiso 0.306(6) 1 calc R U P A 2
H41D H 0.710376 0.153468 0.472600 0.076 Uiso 0.306(6) 1 calc R U P A 2
K2 K 0.89377(5) 0.46466(10) 0.69890(3) 0.0481(3) Uani 1 1 d . . . . .
O7 O 0.8396(8) 0.7126(19) 0.6773(4) 0.0496(15) Uani 0.529(8) 1 d . U P B 1
O7* O 0.8436(10) 0.714(2) 0.6669(5) 0.0497(15) Uani 0.471(8) 1 d . U P B 2
O8 O 0.9392(7) 0.638(2) 0.6200(6) 0.0455(15) Uani 0.529(8) 1 d . U P B 1
O8* O 0.9494(8) 0.636(3) 0.6152(7) 0.0453(15) Uani 0.471(8) 1 d . U P B 2
O9 O 1.0112(7) 0.4192(14) 0.6463(3) 0.0468(14) Uani 0.529(8) 1 d . U P B 1
O9* O 1.0105(8) 0.4129(16) 0.6592(3) 0.0470(14) Uani 0.471(8) 1 d . U P B 2
O10 O 1.0093(4) 0.3611(11) 0.7460(3) 0.0510(14) Uani 0.529(8) 1 d . U P B 1
O10* O 0.9907(5) 0.3655(12) 0.7576(3) 0.0513(14) Uani 0.471(8) 1 d . U P B 2
O11 O 0.9061(4) 0.4174(10) 0.8032(3) 0.0541(13) Uani 0.529(8) 1 d . U P B 1
O11* O 0.8804(5) 0.4276(11) 0.8039(4) 0.0540(14) Uani 0.471(8) 1 d . U P B 2
O12 O 0.8344(5) 0.6362(14) 0.7747(4) 0.0543(16) Uani 0.529(8) 1 d . U P B 1
O12* O 0.8203(6) 0.6485(16) 0.7675(5) 0.0544(16) Uani 0.471(8) 1 d . U P B 2
C42 C 0.8573(7) 0.7930(17) 0.6375(4) 0.0491(16) Uani 0.529(8) 1 d . U P B 1
H42A H 0.887565 0.859239 0.647672 0.059 Uiso 0.529(8) 1 calc R U P B 1
H42B H 0.822086 0.840695 0.624323 0.059 Uiso 0.529(8) 1 calc R U P B 1
C42* C 0.8685(8) 0.7856(19) 0.6271(5) 0.0489(16) Uani 0.471(8) 1 d . U P B 2
H42C H 0.898456 0.850478 0.638793 0.059 Uiso 0.471(8) 1 calc R U P B 2
H42D H 0.836123 0.834858 0.610488 0.059 Uiso 0.471(8) 1 calc R U P B 2
C43 C 0.8838(6) 0.7020(16) 0.5998(5) 0.0469(16) Uani 0.529(8) 1 d . U P B 1
H43A H 0.854117 0.633373 0.590708 0.056 Uiso 0.529(8) 1 calc R U P B 1
H43B H 0.894053 0.753763 0.571047 0.056 Uiso 0.529(8) 1 calc R U P B 1
C43* C 0.8983(7) 0.6898(18) 0.5924(6) 0.0472(16) Uani 0.471(8) 1 d . U P B 2
H43C H 0.869987 0.618147 0.583581 0.057 Uiso 0.471(8) 1 calc R U P B 2
H43D H 0.910203 0.737165 0.563128 0.057 Uiso 0.471(8) 1 calc R U P B 2
C44 C 0.9667(7) 0.5533(14) 0.5836(5) 0.0446(14) Uani 0.529(8) 1 d . U P B 1
H44A H 0.974622 0.604850 0.554359 0.054 Uiso 0.529(8) 1 calc R U P B 1
H44B H 0.939744 0.478552 0.575513 0.054 Uiso 0.529(8) 1 calc R U P B 1
C44* C 0.9773(8) 0.5292(15) 0.5887(6) 0.0445(15) Uani 0.471(8) 1 d . U P B 2
H44C H 0.990655 0.562203 0.557262 0.053 Uiso 0.471(8) 1 calc R U P B 2
H44D H 0.947916 0.457011 0.583309 0.053 Uiso 0.471(8) 1 calc R U P B 2
C45 C 1.0256(7) 0.5017(12) 0.6050(4) 0.0460(14) Uani 0.529(8) 1 d . U P B 1
H45A H 1.047575 0.448672 0.581061 0.055 Uiso 0.529(8) 1 calc R U P B 1
H45B H 1.051423 0.576837 0.614830 0.055 Uiso 0.529(8) 1 calc R U P B 1
C45* C 1.0308(8) 0.4773(15) 0.6168(5) 0.0470(14) Uani 0.471(8) 1 d . U P B 2
H45C H 1.053680 0.413839 0.597088 0.056 Uiso 0.471(8) 1 calc R U P B 2
H45D H 1.057763 0.551748 0.625295 0.056 Uiso 0.471(8) 1 calc R U P B 2
C46 C 1.0638(6) 0.3743(12) 0.6716(4) 0.0500(14) Uani 0.529(8) 1 d . U P B 1
H46A H 1.086378 0.451318 0.684239 0.060 Uiso 0.529(8) 1 calc R U P B 1
H46B H 1.090331 0.324787 0.649797 0.060 Uiso 0.529(8) 1 calc R U P B 1
C46* C 1.0581(6) 0.3730(14) 0.6905(4) 0.0493(14) Uani 0.471(8) 1 d . U P B 2
H46C H 1.077844 0.452174 0.704328 0.059 Uiso 0.471(8) 1 calc R U P B 2
H46D H 1.088556 0.322303 0.672547 0.059 Uiso 0.471(8) 1 calc R U P B 2
C47 C 1.0446(6) 0.2856(13) 0.7122(4) 0.0516(15) Uani 0.529(8) 1 d . U P B 1
H47A H 1.020499 0.210802 0.699663 0.062 Uiso 0.529(8) 1 calc R U P B 1
H47B H 1.080562 0.248686 0.728367 0.062 Uiso 0.529(8) 1 calc R U P B 1
C47* C 1.0330(7) 0.2884(16) 0.7296(4) 0.0521(14) Uani 0.471(8) 1 d . U P B 2
H47C H 1.012401 0.210301 0.715779 0.063 Uiso 0.471(8) 1 calc R U P B 2
H47D H 1.066007 0.256332 0.750403 0.063 Uiso 0.471(8) 1 calc R U P B 2
C48 C 0.9943(6) 0.2859(12) 0.7873(4) 0.0532(15) Uani 0.529(8) 1 d . U P B 1
H48A H 1.031379 0.249545 0.801913 0.064 Uiso 0.529(8) 1 calc R U P B 1
H48B H 0.968122 0.210739 0.778178 0.064 Uiso 0.529(8) 1 calc R U P B 1
C48* C 0.9676(7) 0.2855(13) 0.7971(4) 0.0522(14) Uani 0.471(8) 1 d . U P B 2
H48C H 1.001239 0.243721 0.814749 0.063 Uiso 0.471(8) 1 calc R U P B 2
H48D H 0.940922 0.214650 0.784861 0.063 Uiso 0.471(8) 1 calc R U P B 2
C49 C 0.9624(6) 0.3723(12) 0.8228(4) 0.0543(14) Uani 0.529(8) 1 d . U P B 1
H49A H 0.955050 0.321488 0.852325 0.065 Uiso 0.529(8) 1 calc R U P B 1
H49B H 0.987909 0.449510 0.830913 0.065 Uiso 0.529(8) 1 calc R U P B 1
C49* C 0.9327(7) 0.3780(13) 0.8299(4) 0.0549(15) Uani 0.471(8) 1 d . U P B 2
H49C H 0.919652 0.329491 0.858679 0.066 Uiso 0.471(8) 1 calc R U P B 2
H49D H 0.958514 0.452859 0.840021 0.066 Uiso 0.471(8) 1 calc R U P B 2
C50 C 0.8706(6) 0.4916(12) 0.8369(4) 0.0551(15) Uani 0.529(8) 1 d . U P B 1
H50A H 0.894407 0.566454 0.849755 0.066 Uiso 0.529(8) 1 calc R U P B 1
H50B H 0.859008 0.433685 0.863790 0.066 Uiso 0.529(8) 1 calc R U P B 1
C50* C 0.8423(7) 0.5080(14) 0.8324(5) 0.0549(16) Uani 0.471(8) 1 d . U P B 2
H50C H 0.865704 0.581676 0.846484 0.066 Uiso 0.471(8) 1 calc R U P B 2
H50D H 0.825350 0.454474 0.858588 0.066 Uiso 0.471(8) 1 calc R U P B 2
C51 C 0.8149(6) 0.5435(12) 0.8121(4) 0.0542(15) Uani 0.529(8) 1 d . U P B 1
H51A H 0.791981 0.469280 0.797818 0.065 Uiso 0.529(8) 1 calc R U P B 1
H51B H 0.788764 0.589583 0.835170 0.065 Uiso 0.529(8) 1 calc R U P B 1
C51* C 0.7931(7) 0.5617(14) 0.8025(4) 0.0550(16) Uani 0.471(8) 1 d . U P B 2
H51C H 0.771236 0.488727 0.786405 0.066 Uiso 0.471(8) 1 calc R U P B 2
H51D H 0.764345 0.611784 0.822282 0.066 Uiso 0.471(8) 1 calc R U P B 2
C52 C 0.7844(7) 0.6928(13) 0.7504(4) 0.0530(15) Uani 0.529(8) 1 d . U P B 1
H52A H 0.758514 0.740479 0.773238 0.064 Uiso 0.529(8) 1 calc R U P B 1
H52B H 0.760272 0.622137 0.735092 0.064 Uiso 0.529(8) 1 calc R U P B 1
C52* C 0.7766(7) 0.7068(15) 0.7351(4) 0.0534(16) Uani 0.471(8) 1 d . U P B 2
H52C H 0.747531 0.760114 0.753554 0.064 Uiso 0.471(8) 1 calc R U P B 2
H52D H 0.754123 0.635316 0.718753 0.064 Uiso 0.471(8) 1 calc R U P B 2
C53 C 0.8076(8) 0.7889(15) 0.7127(4) 0.0510(15) Uani 0.529(8) 1 d . U P B 1
H53A H 0.773614 0.836662 0.697705 0.061 Uiso 0.529(8) 1 calc R U P B 1
H53B H 0.834815 0.854848 0.727547 0.061 Uiso 0.529(8) 1 calc R U P B 1
C53* C 0.8067(9) 0.7946(18) 0.6983(4) 0.0521(16) Uani 0.471(8) 1 d . U P B 2
H53C H 0.775768 0.841765 0.679332 0.062 Uiso 0.471(8) 1 calc R U P B 2
H53D H 0.832122 0.861563 0.714442 0.062 Uiso 0.471(8) 1 calc R U P B 2


_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
Fe1 N1 1.935(3) . ?
Fe1 N2 2.108(4) . ?
Fe1 N3 2.098(3) . ?
Fe1 N4 1.775(5) . ?
K1 O1 2.771(7) . ?
K1 O1* 2.806(16) . ?
K1 O2 2.882(6) . ?
K1 O2* 2.411(14) . ?
K1 O3 2.754(6) . ?
K1 O3* 2.733(14) . ?
K1 O4 2.83(3) . ?
K1 O4* 2.91(6) . ?
K1 O5 2.786(11) . ?
K1 O5* 2.83(3) 3_656 ?
K1 O6 2.673(7) . ?
K1 N5 2.856(5) . ?
O1 C30 1.384(11) . ?
O1 C41 1.443(10) . ?
O1* C30* 1.37(3) . ?
O1* C41* 1.34(2) . ?
O2 C31 1.457(9) . ?
O2 C32 1.399(12) . ?
O2* C31* 1.45(2) . ?
O2* C32* 1.48(3) . ?
O3 C33 1.351(11) . ?
O3 C34 1.455(11) . ?
O3* C33* 1.40(3) . ?
O3* C34* 1.36(3) . ?
O4 C35 1.40(4) . ?
O4 C36 1.46(4) . ?
O4* C35* 1.43(9) . ?
O4* C36* 1.33(10) . ?
O5 C37 1.451(17) . ?
O5 C38 1.415(15) . ?
O5* C37* 1.44(4) . ?
O5* C38* 1.41(3) . ?
O6 C39 1.448(12) . ?
O6 C40 1.461(11) . ?
O6* C39* 1.45(2) . ?
O6* C40* 1.40(2) . ?
N1 C1 1.386(5) . ?
N1 C5 1.397(5) . ?
N1 K2 3.254(4) . ?
N2 C6 1.409(6) . ?
N2 C9 1.363(6) . ?
N3 C18 1.405(5) . ?
N3 C21 1.369(5) . ?
N4 N5 1.146(6) . ?
C1 C2 1.390(5) . ?
C1 C18 1.455(5) . ?
C1 K2 3.205(4) . ?
C2 C3 1.400(5) . ?
C2 K2 3.195(4) . ?
C3 C4 1.388(6) . ?
C3 K2 3.238(4) . ?
C4 C5 1.376(6) . ?
C4 K2 3.210(5) . ?
C5 C6 1.455(6) . ?
C5 K2 3.217(5) . ?
C6 C7 1.408(6) . ?
C7 C8 1.405(8) . ?
C7 C10 1.544(8) . ?
C8 C9 1.390(8) . ?
C9 C14 1.526(8) . ?
C10 C11 1.530(8) . ?
C10 C12 1.525(9) . ?
C10 C13 1.542(7) . ?
C14 C15 1.522(9) . ?
C14 C16 1.519(8) . ?
C14 C17 1.548(8) . ?
C18 C19 1.405(5) . ?
C19 C20 1.401(5) . ?
C19 C22 1.533(5) . ?
C20 C21 1.386(5) . ?
C21 C26 1.523(5) . ?
C22 C23 1.536(6) . ?
C22 C24 1.535(5) . ?
C22 C25 1.536(6) . ?
C26 C27 1.530(7) . ?
C26 C28 1.538(6) . ?
C26 C29 1.533(6) . ?
C30 C31 1.488(11) . ?
C30* C31* 1.57(3) . ?
C32 C33 1.398(15) . ?
C32* C33* 1.70(4) . ?
C34 C35 1.515(14) . ?
C34* C35* 1.48(3) . ?
C36 C37 1.45(3) . ?
C36* C37* 1.55(7) . ?
C38 C39 1.497(12) . ?
C38* C39* 1.50(3) . ?
C40 C41 1.499(14) . ?
C40* C41* 1.55(3) . ?
K2 O7 2.784(18) . ?
K2 O7* 2.83(2) . ?
K2 O8 2.944(18) . ?
K2 O8* 3.11(2) . ?
K2 O9 2.983(14) . ?
K2 O9* 2.822(16) . ?
K2 O10 3.007(9) . ?
K2 O10* 2.828(10) . ?
K2 O11 2.919(9) . ?
K2 O11* 2.928(11) . ?
K2 O12 2.990(13) . ?
K2 O12* 3.078(15) . ?
O7 C42 1.411(15) . ?
O7 C53 1.419(16) . ?
O7* C42* 1.418(17) . ?
O7* C53* 1.429(19) . ?
O8 C43 1.471(19) . ?
O8 C44 1.44(2) . ?
O8* C43* 1.38(2) . ?
O8* C44* 1.42(2) . ?
O9 C45 1.437(12) . ?
O9 C46 1.411(15) . ?
O9* C45* 1.405(15) . ?
O9* C46* 1.403(16) . ?
O10 C47 1.423(12) . ?
O10 C48 1.399(12) . ?
O10* C47* 1.425(15) . ?
O10* C48* 1.439(14) . ?
O11 C49 1.411(12) . ?
O11 C50 1.418(13) . ?
O11* C49* 1.430(14) . ?
O11* C50* 1.395(14) . ?
O12 C51 1.444(16) . ?
O12 C52 1.393(14) . ?
O12* C51* 1.422(18) . ?
O12* C52* 1.422(15) . ?
C42 C43 1.491(14) . ?
C42* C43* 1.496(16) . ?
C44 C45 1.499(16) . ?
C44* C45* 1.488(17) . ?
C46 C47 1.483(14) . ?
C46* C47* 1.472(16) . ?
C48 C49 1.475(14) . ?
C48* C49* 1.496(16) . ?
C50 C51 1.481(14) . ?
C50* C51* 1.449(16) . ?
C52 C53 1.497(15) . ?
C52* C53* 1.491(18) . ?

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
N1 Fe1 N2 79.30(14) . . ?
N1 Fe1 N3 80.07(13) . . ?
N3 Fe1 N2 147.29(15) . . ?
N4 Fe1 N1 140.68(18) . . ?
N4 Fe1 N2 107.54(17) . . ?
N4 Fe1 N3 104.53(15) . . ?
O1 K1 O2 61.32(17) . . ?
O1 K1 O4 173.6(7) . . ?
O1 K1 O5 122.0(3) . . ?
O1 K1 O5* 85.5(5) . 3_656 ?
O1 K1 N5 89.88(19) . . ?
O1* K1 O4* 169.1(18) . . ?
O1* K1 O5* 84.9(7) . 3_656 ?
O1* K1 N5 93.9(4) . . ?
O2* K1 O1* 63.8(4) . . ?
O2* K1 O3* 67.3(5) . . ?
O2* K1 O4* 126.7(17) . . ?
O2* K1 O5* 81.8(6) . 3_656 ?
O2* K1 N5 82.7(4) . . ?
O3 K1 O1 116.90(19) . . ?
O3 K1 O2 59.90(16) . . ?
O3 K1 O4 60.0(8) . . ?
O3 K1 O5 121.0(3) . . ?
O3 K1 O5* 97.4(7) . 3_656 ?
O3 K1 N5 70.42(17) . . ?
O3* K1 O1* 130.9(4) . . ?
O3* K1 O4* 60.0(17) . . ?
O3* K1 O5* 83.4(8) . 3_656 ?
O3* K1 N5 84.8(3) . . ?
O4 K1 O2 117.7(8) . . ?
O4 K1 O5* 100.3(9) . 3_656 ?
O4 K1 N5 83.8(7) . . ?
O5 K1 O2 157.8(3) . . ?
O5 K1 O4 61.5(7) . . ?
O5 K1 O5* 85.5(6) . 3_656 ?
O5 K1 N5 110.5(3) . . ?
O5* K1 O4* 98.8(16) 3_656 . ?
O5* K1 N5 163.3(6) 3_656 . ?
O6 K1 O1 62.91(19) . . ?
O6 K1 O2 124.17(18) . . ?
O6 K1 O3 161.7(2) . . ?
O6 K1 O4 118.0(8) . . ?
O6 K1 O5 63.0(3) . . ?
O6 K1 O5* 100.8(7) . 3_656 ?
O6 K1 N5 91.3(2) . . ?
N5 K1 O2 90.95(16) . . ?
N5 K1 O4* 85.4(15) . . ?
C30 O1 K1 110.2(5) . . ?
C30 O1 C41 108.8(8) . . ?
C41 O1 K1 106.3(4) . . ?
C30* O1* K1 103.8(11) . . ?
C41* O1* K1 119.1(13) . . ?
C41* O1* C30* 106.0(18) . . ?
C31 O2 K1 110.9(5) . . ?
C32 O2 K1 107.2(6) . . ?
C32 O2 C31 112.7(7) . . ?
C31* O2* K1 123.7(12) . . ?
C31* O2* C32* 117.8(17) . . ?
C32* O2* K1 118.5(13) . . ?
C33 O3 K1 116.6(5) . . ?
C33 O3 C34 122.0(7) . . ?
C34 O3 K1 118.7(5) . . ?
C33* O3* K1 126.2(11) . . ?
C34* O3* K1 119.6(13) . . ?
C34* O3* C33* 110.9(18) . . ?
C35 O4 K1 107.3(13) . . ?
C35 O4 C36 112(3) . . ?
C36 O4 K1 100.0(15) . . ?
C35* O4* K1 101(3) . . ?
C36* O4* K1 101(3) . . ?
C36* O4* C35* 117(6) . . ?
K1 O5 K1 99.8(4) . 3_656 ?
C37 O5 K1 106.5(8) . 3_656 ?
C37 O5 K1 115.8(11) . . ?
C38 O5 K1 111.9(8) . 3_656 ?
C38 O5 K1 111.0(6) . . ?
C38 O5 C37 111.2(10) . . ?
K1 O5* K1 95.7(9) 3_656 . ?
C37* O5* K1 106(2) . . ?
C38* O5* K1 113.9(13) . . ?
C38* O5* C37* 116(3) . . ?
C39 O6 K1 111.7(5) . . ?
C39 O6 C40 110.8(7) . . ?
C40 O6 K1 115.9(5) . . ?
C39* O6* K1 113.2(11) . . ?
C40* O6* K1 112.0(13) . . ?
C40* O6* C39* 116.1(18) . . ?
Fe1 N1 K2 109.37(14) . . ?
C1 N1 Fe1 119.1(3) . . ?
C1 N1 C5 120.0(3) . . ?
C1 N1 K2 75.6(2) . . ?
C5 N1 Fe1 120.0(3) . . ?
C5 N1 K2 76.1(2) . . ?
C6 N2 Fe1 110.2(3) . . ?
C9 N2 Fe1 137.7(4) . . ?
C9 N2 C6 106.3(4) . . ?
C18 N3 Fe1 109.4(2) . . ?
C21 N3 Fe1 138.3(3) . . ?
C21 N3 C18 106.5(3) . . ?
N5 N4 Fe1 177.0(4) . . ?
N4 N5 K1 118.8(4) . . ?
N1 C1 C2 119.8(3) . . ?
N1 C1 C18 111.7(3) . . ?
N1 C1 K2 79.6(2) . . ?
C2 C1 C18 128.4(3) . . ?
C2 C1 K2 77.0(2) . . ?
C18 C1 K2 111.3(2) . . ?
C1 C2 C3 120.2(4) . . ?
C1 C2 K2 77.9(2) . . ?
C3 C2 K2 79.2(2) . . ?
C2 C3 K2 75.7(2) . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 K2 76.4(3) . . ?
C3 C4 K2 78.7(3) . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 K2 77.9(3) . . ?
N1 C5 C6 111.3(4) . . ?
N1 C5 K2 79.0(2) . . ?
C4 C5 N1 119.7(4) . . ?
C4 C5 C6 128.9(4) . . ?
C4 C5 K2 77.3(3) . . ?
C6 C5 K2 110.9(3) . . ?
N2 C6 C5 114.6(4) . . ?
C7 C6 N2 110.6(4) . . ?
C7 C6 C5 134.8(5) . . ?
C6 C7 C10 130.9(5) . . ?
C8 C7 C6 103.9(5) . . ?
C8 C7 C10 125.2(4) . . ?
C9 C8 C7 109.9(4) . . ?
N2 C9 C8 109.2(5) . . ?
N2 C9 C14 123.4(5) . . ?
C8 C9 C14 127.4(4) . . ?
C11 C10 C7 110.5(5) . . ?
C11 C10 C13 104.6(5) . . ?
C12 C10 C7 111.8(5) . . ?
C12 C10 C11 107.5(5) . . ?
C12 C10 C13 110.9(5) . . ?
C13 C10 C7 111.3(4) . . ?
C9 C14 C17 109.3(5) . . ?
C15 C14 C9 108.8(5) . . ?
C15 C14 C17 108.6(5) . . ?
C16 C14 C9 113.3(4) . . ?
C16 C14 C15 108.9(6) . . ?
C16 C14 C17 107.9(5) . . ?
N3 C18 C1 114.9(3) . . ?
N3 C18 C19 109.8(3) . . ?
C19 C18 C1 135.3(3) . . ?
C18 C19 C22 130.4(3) . . ?
C20 C19 C18 105.2(3) . . ?
C20 C19 C22 124.3(3) . . ?
C21 C20 C19 109.1(3) . . ?
N3 C21 C20 109.4(3) . . ?
N3 C21 C26 124.6(3) . . ?
C20 C21 C26 125.9(4) . . ?
C19 C22 C23 111.9(3) . . ?
C19 C22 C24 109.7(3) . . ?
C19 C22 C25 111.3(3) . . ?
C24 C22 C23 106.5(3) . . ?
C25 C22 C23 110.4(3) . . ?
C25 C22 C24 106.8(3) . . ?
C21 C26 C27 109.3(4) . . ?
C21 C26 C28 109.4(3) . . ?
C21 C26 C29 112.3(4) . . ?
C27 C26 C28 109.1(4) . . ?
C27 C26 C29 109.4(4) . . ?
C29 C26 C28 107.4(4) . . ?
O1 C30 K1 48.0(4) . . ?
O1 C30 C31 108.8(8) . . ?
C31 C30 K1 84.3(4) . . ?
O1* C30* K1 53.2(9) . . ?
O1* C30* C31* 107.3(17) . . ?
C31* C30* K1 77.7(10) . . ?
O2 C31 C30 115.3(6) . . ?
O2* C31* K1 35.8(8) . . ?
O2* C31* C30* 108.4(15) . . ?
C30* C31* K1 75.7(10) . . ?
C33 C32 O2 110.9(9) . . ?
O2* C32* K1 38.8(9) . . ?
O2* C32* C33* 127(2) . . ?
C33* C32* K1 88.2(13) . . ?
O3 C33 C32 117.2(9) . . ?
O3* C33* C32* 100.8(18) . . ?
O3 C34 C35 106.2(8) . . ?
O3* C34* C35* 113(2) . . ?
O4 C35 K1 50.3(10) . . ?
O4 C35 C34 107.7(16) . . ?
C34 C35 K1 84.3(6) . . ?
O4* C35* K1 55(2) . . ?
O4* C35* C34* 110(4) . . ?
C34* C35* K1 82.6(15) . . ?
O4 C36 K1 55.0(12) . . ?
C37 C36 K1 88.3(11) . . ?
C37 C36 O4 112(2) . . ?
O4* C36* K1 56(3) . . ?
O4* C36* C37* 104(5) . . ?
C37* C36* K1 89(2) . . ?
O5 C37 C36 109.4(15) . . ?
O5* C37* C36* 115(3) . . ?
O5 C38 C39 109.5(8) . . ?
O5* C38* C39* 107.2(19) . . ?
O6 C39 K1 45.6(4) . . ?
O6 C39 C38 106.6(8) . . ?
C38 C39 K1 80.4(6) . . ?
O6* C39* C38* 110.5(19) . . ?
O6 C40 C41 107.4(7) . . ?
O6* C40* C41* 108.4(18) . . ?
O1 C41 K1 50.1(4) . . ?
O1 C41 C40 106.6(7) . . ?
C40 C41 K1 81.4(4) . . ?
O1* C41* C40* 105.7(17) . . ?
O7 K2 O8 58.3(4) . . ?
O7 K2 O9 113.2(4) . . ?
O7 K2 O10 138.2(4) . . ?
O7 K2 O11 112.8(3) . . ?
O7 K2 O12 57.6(3) . . ?
O7* K2 O8* 56.5(5) . . ?
O7* K2 O11* 112.0(3) . . ?
O7* K2 O12* 58.4(4) . . ?
O8 K2 O9 55.6(4) . . ?
O8 K2 O10 103.4(4) . . ?
O8 K2 O12 109.5(5) . . ?
O9 K2 O10 55.8(2) . . ?
O9 K2 O12 143.2(4) . . ?
O9* K2 O7* 112.7(5) . . ?
O9* K2 O8* 57.0(5) . . ?
O9* K2 O10* 59.0(3) . . ?
O9* K2 O11* 117.0(3) . . ?
O9* K2 O12* 144.9(4) . . ?
O10* K2 O7* 139.9(5) . . ?
O10* K2 O8* 108.5(4) . . ?
O10* K2 O11* 58.1(2) . . ?
O10* K2 O12* 104.2(3) . . ?
O11 K2 O8 142.1(4) . . ?
O11 K2 O9 112.2(2) . . ?
O11 K2 O10 56.6(2) . . ?
O11 K2 O12 56.1(2) . . ?
O11* K2 O8* 147.1(5) . . ?
O11* K2 O12* 54.1(3) . . ?
O12 K2 O10 104.9(2) . . ?
O12* K2 O8* 109.8(5) . . ?
C42 O7 K2 123.0(9) . . ?
C42 O7 C53 111.9(11) . . ?
C53 O7 K2 122.1(7) . . ?
C42* O7* K2 121.9(11) . . ?
C42* O7* C53* 113.9(13) . . ?
C53* O7* K2 121.2(8) . . ?
C43 O8 K2 104.4(7) . . ?
C44 O8 K2 108.6(13) . . ?
C44 O8 C43 109.5(12) . . ?
C43* O8* K2 103.2(9) . . ?
C43* O8* C44* 113.5(15) . . ?
C44* O8* K2 98.4(14) . . ?
C45 O9 K2 119.5(8) . . ?
C46 O9 K2 120.4(6) . . ?
C46 O9 C45 112.8(10) . . ?
C45* O9* K2 121.9(10) . . ?
C46* O9* K2 118.7(7) . . ?
C46* O9* C45* 113.7(12) . . ?
C47 O10 K2 110.7(6) . . ?
C48 O10 K2 109.4(6) . . ?
C48 O10 C47 112.5(9) . . ?
C47* O10* K2 111.2(6) . . ?
C47* O10* C48* 110.2(9) . . ?
C48* O10* K2 111.0(7) . . ?
C49 O11 K2 120.1(6) . . ?
C49 O11 C50 113.0(8) . . ?
C50 O11 K2 120.9(6) . . ?
C49* O11* K2 117.0(7) . . ?
C50* O11* K2 123.1(7) . . ?
C50* O11* C49* 112.9(9) . . ?
C51 O12 K2 105.5(7) . . ?
C52 O12 K2 103.5(7) . . ?
C52 O12 C51 111.4(10) . . ?
C51* O12* K2 106.2(8) . . ?
C52* O12* K2 101.8(8) . . ?
C52* O12* C51* 112.8(11) . . ?
O7 C42 C43 108.0(11) . . ?
O7* C42* C43* 110.2(13) . . ?
O8 C43 C42 108.6(11) . . ?
O8* C43* C42* 107.9(12) . . ?
O8 C44 C45 106.6(12) . . ?
O8* C44* C45* 108.9(14) . . ?
O9 C45 C44 108.2(11) . . ?
O9* C45* C44* 109.8(13) . . ?
O9 C46 C47 109.0(9) . . ?
O9* C46* C47* 109.3(11) . . ?
O10 C47 C46 109.7(9) . . ?
O10* C47* C46* 109.6(11) . . ?
O10 C48 C49 110.1(9) . . ?
O10* C48* C49* 107.6(10) . . ?
O11 C49 C48 110.0(8) . . ?
O11* C49* C48* 108.3(9) . . ?
O11 C50 C51 109.1(8) . . ?
O11* C50* C51* 109.3(10) . . ?
O12 C51 C50 107.7(9) . . ?
O12* C51* C50* 107.2(11) . . ?
O12 C52 C53 108.7(11) . . ?
O12* C52* C53* 111.5(12) . . ?
O7 C53 C52 107.9(10) . . ?
O7* C53* C52* 109.6(12) . . ?

_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 1.561
_oxdiff_exptl_absorpt_empirical_full_min 0.597

# start Validation Reply Form
_vrf_PLAT910_90063_cmpd2         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         22 Note  
RESPONSE: Missing reflections due to beamstop or very large intensities leading
to omission during scaling.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_90081_cmpd5
_database_code_depnum_ccdc_archive 'CCDC 2377359'
loop_
_audit_author_name
_audit_author_address
'Michael Gau'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2024-08-13 deposited with the CCDC.	2024-10-06 downloaded from the CCDC.
;

#Crystallographer: Michael R. Gau

_audit_creation_date             2023-08-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2019/3
_chemical_formula_moiety         'C29 H41 Cl Fe N3, C20 H40 K O8, C4 H8 O'
_chemical_formula_sum            'C53 H89 Cl Fe K N3 O9'
_chemical_formula_weight         1042.67

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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                   14.8545(3)
_cell_length_b                   23.4401(4)
_cell_length_c                   16.8987(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.340(2)
_cell_angle_gamma                90
_cell_volume                     5725.21(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    56792
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.2510
_cell_measurement_theta_min      2.2380
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            175002
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         2.080
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Dectris Pilatus3 R 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  78.00   0.50    9.00    --    6.66  67.00 121.00  182
  2  ω    -65.00  26.00   0.50    9.00    --    6.66 -67.00 -12.00  182
  3  ω     -9.00  59.00   0.50    9.00    --    6.66  57.00-150.00  136
  4  ω    -25.00  30.00   0.50    9.00    --    6.66 -77.00  60.00  110
  5  ω    -73.00   5.00   0.50    9.00    --    6.66 -19.00   0.00  156
  6  ω    -25.00  17.00   0.50    9.00    --   -7.13 -77.00-180.00   84
  7  ω    -59.00   9.00   0.50    9.00    --   -7.13 -57.00 -60.00  136
  8  ω    -31.00  25.00   0.50    9.00    --   -7.13  77.00  60.00  112
  9  ω    -59.00   9.00   0.50    9.00    --   -7.13 -57.00 150.00  136
 10  ω    -31.00  25.00   0.50    9.00    --   -7.13  77.00 -60.00  112
 11  ω    -31.00  25.00   0.50    9.00    --   -7.13  77.00-120.00  112
 12  ω    -26.00  64.00   0.50    9.00    --   -7.13  67.00 121.00  180
 13  ω    -59.00   9.00   0.50    9.00    --   -7.13 -57.00 -90.00  136
 14  ω    -25.00   0.00   0.50    9.00    --    6.66 -77.00-150.00   50
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0425646000
_diffrn_orient_matrix_UB_12      -0.0134807000
_diffrn_orient_matrix_UB_13      -0.0178879000
_diffrn_orient_matrix_UB_21      0.0062606000
_diffrn_orient_matrix_UB_22      -0.0189754000
_diffrn_orient_matrix_UB_23      0.0335367000
_diffrn_orient_matrix_UB_31      -0.0235957000
_diffrn_orient_matrix_UB_32      0.0193390000
_diffrn_orient_matrix_UB_33      0.0204194000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12325
_reflns_number_total             14209
_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 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         14209
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+2.5106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0801
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C51 \\sim C51* \\sim C52 \\sim C52*: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
C43 \\sim C43* \\sim C44 \\sim C44*: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
O8 \\sim O8* \\sim C48 \\sim C48* \\sim C49 \\sim C49*: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
3. Others
 Fixed Sof: O8(0.75) O8*(0.25) H42A(0.8) H42B(0.8) H42C(0.2) H42D(0.2)
 C43(0.8) H43A(0.8) H43B(0.8) C43*(0.2) H43C(0.2) H43D(0.2) C44(0.8) H44A(0.8)
 H44B(0.8) C44*(0.2) H44C(0.2) H44D(0.2) H45A(0.8) H45B(0.8) H45C(0.2)
 H45D(0.2) H46C(0.25) H46D(0.25) H46A(0.75) H46B(0.75) H47A(0.75) H47B(0.75)
 H47C(0.25) H47D(0.25) C48(0.75) H48A(0.75) H48B(0.75) C48*(0.25) H48C(0.25)
 H48D(0.25) C49(0.75) H49A(0.75) H49B(0.75) C49*(0.25) H49C(0.25) H49D(0.25)
 H50A(0.75) H50B(0.75) H50C(0.25) H50D(0.25) C51(0.75) H51A(0.75) H51B(0.75)
 C51*(0.25) H51C(0.25) H51D(0.25) C52(0.75) H52A(0.75) H52B(0.75) C52*(0.25)
 H52C(0.25) H52D(0.25) H53A(0.75) H53B(0.75) H53C(0.25) H53D(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C42(H42C,H42D),
  C43(H43A,H43B), C43*(H43C,H43D), C44(H44A,H44B), C44*(H44C,H44D), C45(H45A,
 H45B), C45(H45C,H45D), C46(H46C,H46D), C46(H46A,H46B), C47(H47A,H47B),
 C47(H47C,H47D), C48(H48A,H48B), C48*(H48C,H48D), C49(H49A,H49B), C49*(H49C,
 H49D), C50(H50A,H50B), C50(H50C,H50D), C51(H51A,H51B), C51*(H51C,H51D),
 C52(H52A,H52B), C52*(H52C,H52D), C53(H53A,H53B), C53(H53C,H53D)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C20(H20)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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
Fe1 Fe 0.56341(2) 0.18749(2) 0.23568(2) 0.01142(4) Uani 1 1 d . . . . .
Cl1 Cl 0.42424(2) 0.14564(2) 0.23657(2) 0.01800(6) Uani 1 1 d . . . . .
N1 N 0.69220(7) 0.18991(4) 0.31437(6) 0.01286(19) Uani 1 1 d . . . . .
N2 N 0.64286(6) 0.13840(4) 0.17618(6) 0.01260(19) Uani 1 1 d . . . . .
N3 N 0.56345(6) 0.26646(4) 0.29083(6) 0.01198(18) Uani 1 1 d . . . . .
C1 C 0.70645(8) 0.22991(5) 0.37376(7) 0.0130(2) Uani 1 1 d . . . . .
C2 C 0.79205(8) 0.23098(5) 0.43035(7) 0.0167(2) Uani 1 1 d . . . . .
H2 H 0.803836 0.257925 0.473506 0.020 Uiso 1 1 calc R U . . .
C3 C 0.85898(8) 0.19175(5) 0.42172(7) 0.0188(2) Uani 1 1 d . . . . .
H3 H 0.916053 0.190776 0.461147 0.023 Uiso 1 1 calc R U . . .
C4 C 0.84464(8) 0.15384(5) 0.35688(7) 0.0175(2) Uani 1 1 d . . . . .
H4 H 0.891764 0.127884 0.350950 0.021 Uiso 1 1 calc R U . . .
C5 C 0.75902(8) 0.15468(5) 0.30026(7) 0.0133(2) Uani 1 1 d . . . . .
C6 C 0.73137(8) 0.12448(5) 0.22271(7) 0.0129(2) Uani 1 1 d . . . . .
C7 C 0.77673(8) 0.08839(5) 0.17734(7) 0.0136(2) Uani 1 1 d . . . . .
C8 C 0.71315(8) 0.08111(5) 0.10197(7) 0.0147(2) Uani 1 1 d . . . . .
H8 H 0.723174 0.058879 0.057784 0.018 Uiso 1 1 calc R U . . .
C9 C 0.63320(8) 0.11189(5) 0.10300(7) 0.0129(2) Uani 1 1 d . . . . .
C10 C 0.87351(8) 0.06208(5) 0.19740(7) 0.0168(2) Uani 1 1 d . . . . .
C11 C 0.94787(8) 0.10875(6) 0.20423(8) 0.0208(3) Uani 1 1 d . . . . .
H11A H 0.939132 0.129053 0.152321 0.031 Uiso 1 1 calc R U . . .
H11B H 1.009382 0.091174 0.217533 0.031 Uiso 1 1 calc R U . . .
H11C H 0.942418 0.135720 0.247195 0.031 Uiso 1 1 calc R U . . .
C12 C 0.88606(10) 0.02220(6) 0.12817(9) 0.0289(3) Uani 1 1 d . . . . .
H12A H 0.838310 -0.007472 0.119522 0.043 Uiso 1 1 calc R U . . .
H12B H 0.947338 0.004388 0.142903 0.043 Uiso 1 1 calc R U . . .
H12C H 0.880500 0.044347 0.078082 0.043 Uiso 1 1 calc R U . . .
C13 C 0.88944(9) 0.02495(5) 0.27473(8) 0.0232(3) Uani 1 1 d . . . . .
H13A H 0.877969 0.047753 0.320005 0.035 Uiso 1 1 calc R U . . .
H13B H 0.953449 0.011160 0.288153 0.035 Uiso 1 1 calc R U . . .
H13C H 0.847032 -0.007664 0.265159 0.035 Uiso 1 1 calc R U . . .
C14 C 0.54623(8) 0.11543(5) 0.03533(7) 0.0148(2) Uani 1 1 d . . . . .
C15 C 0.50222(8) 0.17486(5) 0.03072(8) 0.0181(2) Uani 1 1 d . . . . .
H15A H 0.548794 0.203799 0.027301 0.027 Uiso 1 1 calc R U . . .
H15B H 0.478644 0.181537 0.079517 0.027 Uiso 1 1 calc R U . . .
H15C H 0.451102 0.177240 -0.017600 0.027 Uiso 1 1 calc R U . . .
C16 C 0.47575(8) 0.07081(5) 0.05015(8) 0.0199(2) Uani 1 1 d . . . . .
H16A H 0.455460 0.080659 0.099658 0.030 Uiso 1 1 calc R U . . .
H16B H 0.504753 0.033025 0.056502 0.030 Uiso 1 1 calc R U . . .
H16C H 0.422207 0.070378 0.003717 0.030 Uiso 1 1 calc R U . . .
C17 C 0.57060(9) 0.10295(6) -0.04657(7) 0.0211(3) Uani 1 1 d . . . . .
H17A H 0.592447 0.063529 -0.047004 0.032 Uiso 1 1 calc R U . . .
H17B H 0.619364 0.129126 -0.054160 0.032 Uiso 1 1 calc R U . . .
H17C H 0.515526 0.108244 -0.090761 0.032 Uiso 1 1 calc R U . . .
C18 C 0.62896(8) 0.26960(5) 0.36552(7) 0.0125(2) Uani 1 1 d . . . . .
C19 C 0.60756(8) 0.31559(5) 0.41200(7) 0.0135(2) Uani 1 1 d . . . . .
C20 C 0.52888(8) 0.34131(5) 0.36196(7) 0.0155(2) Uani 1 1 d . . . . .
H20 H 0.497798 0.374032 0.375485 0.019 Uiso 1 1 calc R U . . .
C21 C 0.50425(8) 0.31081(5) 0.28940(7) 0.0133(2) Uani 1 1 d . . . . .
C22 C 0.65143(8) 0.33548(5) 0.49837(7) 0.0161(2) Uani 1 1 d . . . . .
C23 C 0.74255(9) 0.36772(6) 0.50096(8) 0.0211(3) Uani 1 1 d . . . . .
H23A H 0.772996 0.376356 0.557545 0.032 Uiso 1 1 calc R U . . .
H23B H 0.729143 0.403365 0.470178 0.032 Uiso 1 1 calc R U . . .
H23C H 0.783406 0.343938 0.476788 0.032 Uiso 1 1 calc R U . . .
C24 C 0.66675(9) 0.28517(6) 0.55872(7) 0.0206(2) Uani 1 1 d . . . . .
H24A H 0.704469 0.255935 0.540348 0.031 Uiso 1 1 calc R U . . .
H24B H 0.606824 0.268822 0.561455 0.031 Uiso 1 1 calc R U . . .
H24C H 0.698700 0.298779 0.612746 0.031 Uiso 1 1 calc R U . . .
C25 C 0.58617(9) 0.37729(6) 0.52756(8) 0.0238(3) Uani 1 1 d . . . . .
H25A H 0.613107 0.388245 0.584026 0.036 Uiso 1 1 calc R U . . .
H25B H 0.526158 0.358892 0.524201 0.036 Uiso 1 1 calc R U . . .
H25C H 0.577640 0.411376 0.493056 0.036 Uiso 1 1 calc R U . . .
C26 C 0.42297(8) 0.32448(5) 0.21915(7) 0.0158(2) Uani 1 1 d . . . . .
C27 C 0.42175(11) 0.38865(6) 0.20078(9) 0.0318(3) Uani 1 1 d . . . . .
H27A H 0.478430 0.399125 0.183959 0.048 Uiso 1 1 calc R U . . .
H27B H 0.418190 0.410133 0.249718 0.048 Uiso 1 1 calc R U . . .
H27C H 0.367864 0.397657 0.156952 0.048 Uiso 1 1 calc R U . . .
C28 C 0.33273(9) 0.30748(7) 0.24271(9) 0.0305(3) Uani 1 1 d . . . . .
H28A H 0.279876 0.317394 0.198367 0.046 Uiso 1 1 calc R U . . .
H28B H 0.327962 0.327908 0.292169 0.046 Uiso 1 1 calc R U . . .
H28C H 0.332793 0.266279 0.252607 0.046 Uiso 1 1 calc R U . . .
C29 C 0.42748(9) 0.29221(6) 0.14164(8) 0.0226(3) Uani 1 1 d . . . . .
H29A H 0.377250 0.305101 0.096850 0.034 Uiso 1 1 calc R U . . .
H29B H 0.420981 0.251208 0.150229 0.034 Uiso 1 1 calc R U . . .
H29C H 0.487112 0.299605 0.128110 0.034 Uiso 1 1 calc R U . . .
K1 K 0.89895(2) 0.37387(2) 0.11728(2) 0.01738(6) Uani 1 1 d . . . . .
O1 O 0.80576(6) 0.27433(4) 0.04205(6) 0.0239(2) Uani 1 1 d . . . . .
O2 O 0.76420(6) 0.32381(4) 0.18277(6) 0.0246(2) Uani 1 1 d . . . . .
O3 O 0.82330(6) 0.43610(4) 0.22770(5) 0.01989(18) Uani 1 1 d . . . . .
O4 O 0.98622(6) 0.47443(4) 0.18390(5) 0.01985(18) Uani 1 1 d . . . . .
O5 O 1.03839(6) 0.42159(4) 0.05101(6) 0.02125(19) Uani 1 1 d . . . . .
O6 O 0.97225(7) 0.31181(4) 0.00558(6) 0.02176(19) Uani 1 1 d . . . . .
O7 O 0.77220(8) 0.43723(6) 0.00566(7) 0.0437(3) Uani 1 1 d . . . . .
O8 O 1.0017(4) 0.3082(2) 0.2407(4) 0.0423(10) Uani 0.75 1 d . U P A 1
O8* O 0.9959(13) 0.3187(7) 0.2512(12) 0.0319(16) Uani 0.25 1 d . U P A 2
C30 C 0.76146(10) 0.24397(6) 0.09576(10) 0.0298(3) Uani 1 1 d . . . . .
H30A H 0.808537 0.225873 0.139662 0.036 Uiso 1 1 calc R U . . .
H30B H 0.721475 0.213599 0.065561 0.036 Uiso 1 1 calc R U . . .
C31 C 0.70428(10) 0.28496(6) 0.13153(10) 0.0292(3) Uani 1 1 d . . . . .
H31A H 0.661649 0.306023 0.087535 0.035 Uiso 1 1 calc R U . . .
H31B H 0.666841 0.263890 0.163329 0.035 Uiso 1 1 calc R U . . .
C32 C 0.71586(10) 0.36090(6) 0.22585(9) 0.0265(3) Uani 1 1 d . . . . .
H32A H 0.682854 0.338230 0.259727 0.032 Uiso 1 1 calc R U . . .
H32B H 0.669752 0.383722 0.186925 0.032 Uiso 1 1 calc R U . . .
C33 C 0.78481(10) 0.39954(6) 0.27863(8) 0.0244(3) Uani 1 1 d . . . . .
H33A H 0.754121 0.422535 0.313951 0.029 Uiso 1 1 calc R U . . .
H33B H 0.834359 0.376681 0.313784 0.029 Uiso 1 1 calc R U . . .
C34 C 0.88428(9) 0.47784(6) 0.27339(8) 0.0230(3) Uani 1 1 d . . . . .
H34A H 0.933130 0.458766 0.314712 0.028 Uiso 1 1 calc R U . . .
H34B H 0.849337 0.503618 0.301802 0.028 Uiso 1 1 calc R U . . .
C35 C 0.92705(9) 0.51133(5) 0.21625(8) 0.0226(3) Uani 1 1 d . . . . .
H35A H 0.878140 0.527036 0.171582 0.027 Uiso 1 1 calc R U . . .
H35B H 0.963218 0.543549 0.245448 0.027 Uiso 1 1 calc R U . . .
C36 C 1.03178(10) 0.50407(6) 0.13079(8) 0.0251(3) Uani 1 1 d . . . . .
H36A H 1.068317 0.536124 0.160082 0.030 Uiso 1 1 calc R U . . .
H36B H 0.985520 0.519851 0.084155 0.030 Uiso 1 1 calc R U . . .
C37 C 1.09429(10) 0.46339(6) 0.10098(9) 0.0269(3) Uani 1 1 d . . . . .
H37A H 1.132100 0.484179 0.069213 0.032 Uiso 1 1 calc R U . . .
H37B H 1.136543 0.444681 0.147658 0.032 Uiso 1 1 calc R U . . .
C38 C 1.09105(10) 0.38145(6) 0.01763(9) 0.0249(3) Uani 1 1 d . . . . .
H38A H 1.130117 0.358515 0.061662 0.030 Uiso 1 1 calc R U . . .
H38B H 1.131979 0.401586 -0.011827 0.030 Uiso 1 1 calc R U . . .
C39 C 1.02554(10) 0.34334(6) -0.03961(8) 0.0252(3) Uani 1 1 d . . . . .
H39A H 0.984135 0.366519 -0.081839 0.030 Uiso 1 1 calc R U . . .
H39B H 1.060617 0.316865 -0.066890 0.030 Uiso 1 1 calc R U . . .
C40 C 0.91070(10) 0.27304(6) -0.04541(9) 0.0279(3) Uani 1 1 d . . . . .
H40A H 0.945725 0.247855 -0.074571 0.034 Uiso 1 1 calc R U . . .
H40B H 0.864426 0.294419 -0.086196 0.034 Uiso 1 1 calc R U . . .
C41 C 0.86320(11) 0.23812(6) 0.00716(10) 0.0299(3) Uani 1 1 d . . . . .
H41A H 0.825230 0.208077 -0.025850 0.036 Uiso 1 1 calc R U . . .
H41B H 0.909820 0.219381 0.050768 0.036 Uiso 1 1 calc R U . . .
C42 C 0.70770(13) 0.47641(9) 0.02531(12) 0.0483(4) Uani 1 1 d . . . . .
H42A H 0.721658 0.515700 0.010290 0.058 Uiso 0.8 1 calc R U P B 1
H42B H 0.710256 0.475385 0.084360 0.058 Uiso 0.8 1 calc R U P B 1
H42C H 0.737962 0.513277 0.043551 0.058 Uiso 0.2 1 calc R U P C 2
H42D H 0.680159 0.460981 0.068918 0.058 Uiso 0.2 1 calc R U P C 2
C43 C 0.61442(18) 0.45841(17) -0.0221(2) 0.0673(8) Uani 0.8 1 d . U P D 1
H43A H 0.571611 0.491244 -0.034912 0.081 Uiso 0.8 1 calc R U P D 1
H43B H 0.586892 0.429029 0.007234 0.081 Uiso 0.8 1 calc R U P D 1
C43* C 0.6362(9) 0.4836(6) -0.0511(9) 0.0668(17) Uani 0.2 1 d . U P D 2
H43C H 0.661617 0.497260 -0.096970 0.080 Uiso 0.2 1 calc R U P D 2
H43D H 0.583846 0.507903 -0.044694 0.080 Uiso 0.2 1 calc R U P D 2
C44 C 0.63919(19) 0.43341(14) -0.10077(18) 0.0611(7) Uani 0.8 1 d . U P D 1
H44A H 0.593054 0.404843 -0.127580 0.073 Uiso 0.8 1 calc R U P D 1
H44B H 0.644071 0.463895 -0.140115 0.073 Uiso 0.8 1 calc R U P D 1
C44* C 0.6111(8) 0.4148(6) -0.0565(9) 0.0649(17) Uani 0.2 1 d . U P D 2
H44C H 0.563421 0.403487 -0.105239 0.078 Uiso 0.2 1 calc R U P D 2
H44D H 0.598646 0.398359 -0.006172 0.078 Uiso 0.2 1 calc R U P D 2
C45 C 0.72965(16) 0.40689(9) -0.06659(12) 0.0554(5) Uani 1 1 d . . . . .
H45A H 0.721370 0.366296 -0.053715 0.066 Uiso 0.8 1 calc R U P D 1
H45B H 0.769089 0.408815 -0.106408 0.066 Uiso 0.8 1 calc R U P D 1
H45C H 0.749353 0.366471 -0.064824 0.066 Uiso 0.2 1 calc R U P D 2
H45D H 0.740230 0.425414 -0.116303 0.066 Uiso 0.2 1 calc R U P D 2
C46 C 0.97413(11) 0.27060(7) 0.29655(11) 0.0375(4) Uani 1 1 d . . . . .
H46C H 0.934219 0.243709 0.258865 0.045 Uiso 0.25 1 calc R U P A 2
H46D H 0.939216 0.283945 0.336351 0.045 Uiso 0.25 1 calc R U P A 2
H46A H 0.927827 0.242948 0.267346 0.045 Uiso 0.75 1 calc R U P A 1
H46B H 0.946509 0.292252 0.335357 0.045 Uiso 0.75 1 calc R U P A 1
C47 C 1.05987(11) 0.24016(7) 0.34066(10) 0.0323(3) Uani 1 1 d . . . . .
H47A H 1.045772 0.200727 0.354984 0.039 Uiso 0.75 1 calc R U P E 1
H47B H 1.090467 0.260789 0.390780 0.039 Uiso 0.75 1 calc R U P E 1
H47C H 1.057367 0.199137 0.326368 0.039 Uiso 0.25 1 calc R U P F 2
H47D H 1.068829 0.244080 0.400304 0.039 Uiso 0.25 1 calc R U P F 2
C48 C 1.11911(15) 0.24044(11) 0.27901(15) 0.0357(5) Uani 0.75 1 d . U P A 1
H48A H 1.185706 0.237388 0.305526 0.043 Uiso 0.75 1 calc R U P A 1
H48B H 1.101747 0.209233 0.238905 0.043 Uiso 0.75 1 calc R U P A 1
C48* C 1.1360(5) 0.2704(4) 0.3107(5) 0.0436(12) Uani 0.25 1 d . U P A 2
H48C H 1.165736 0.243388 0.279527 0.052 Uiso 0.25 1 calc R U P A 2
H48D H 1.183748 0.284310 0.357676 0.052 Uiso 0.25 1 calc R U P A 2
C49 C 1.0958(2) 0.29798(12) 0.24035(18) 0.0385(6) Uani 0.75 1 d . U P A 1
H49A H 1.135902 0.327793 0.271775 0.046 Uiso 0.75 1 calc R U P A 1
H49B H 1.104396 0.297986 0.183985 0.046 Uiso 0.75 1 calc R U P A 1
C49* C 1.0955(7) 0.3203(4) 0.2569(6) 0.0393(13) Uani 0.25 1 d . U P A 2
H49C H 1.122137 0.356756 0.281196 0.047 Uiso 0.25 1 calc R U P A 2
H49D H 1.108626 0.316426 0.202282 0.047 Uiso 0.25 1 calc R U P A 2
O9 O 0.64732(7) 0.48208(5) 0.68314(7) 0.0361(3) Uani 1 1 d . . . . .
C50 C 0.63828(10) 0.52115(6) 0.61759(10) 0.0314(3) Uani 1 1 d . . . . .
H50A H 0.587687 0.548598 0.617841 0.038 Uiso 0.75 1 calc R U P G 1
H50B H 0.624642 0.500665 0.564943 0.038 Uiso 0.75 1 calc R U P G 1
H50C H 0.620902 0.559476 0.633698 0.038 Uiso 0.25 1 calc R U P H 2
H50D H 0.590655 0.508007 0.569980 0.038 Uiso 0.25 1 calc R U P H 2
C51 C 0.73038(14) 0.55186(9) 0.63062(14) 0.0334(4) Uani 0.75 1 d . U P I 1
H51A H 0.735640 0.582659 0.671511 0.040 Uiso 0.75 1 calc R U P I 1
H51B H 0.740832 0.567798 0.579228 0.040 Uiso 0.75 1 calc R U P I 1
C51* C 0.7307(4) 0.5224(3) 0.5986(4) 0.0313(10) Uani 0.25 1 d . U P I 2
H51C H 0.737571 0.490697 0.561810 0.038 Uiso 0.25 1 calc R U P I 2
H51D H 0.740760 0.559004 0.572645 0.038 Uiso 0.25 1 calc R U P I 2
C52 C 0.7978(3) 0.50128(13) 0.6625(2) 0.0331(7) Uani 0.75 1 d . U P I 1
H52A H 0.809317 0.477683 0.617288 0.040 Uiso 0.75 1 calc R U P I 1
H52B H 0.857502 0.515032 0.696063 0.040 Uiso 0.75 1 calc R U P I 1
C52* C 0.7937(9) 0.5164(5) 0.6752(8) 0.0368(15) Uani 0.25 1 d . U P I 2
H52C H 0.799920 0.552127 0.707219 0.044 Uiso 0.25 1 calc R U P I 2
H52D H 0.855430 0.503674 0.669566 0.044 Uiso 0.25 1 calc R U P I 2
C53 C 0.74284(12) 0.46894(9) 0.71312(12) 0.0451(4) Uani 1 1 d . . . . .
H53A H 0.752990 0.427405 0.709091 0.054 Uiso 0.75 1 calc R U P I 1
H53B H 0.763035 0.480279 0.770947 0.054 Uiso 0.75 1 calc R U P I 1
H53C H 0.757531 0.430571 0.695096 0.054 Uiso 0.25 1 calc R U P I 2
H53D H 0.760182 0.470497 0.773277 0.054 Uiso 0.25 1 calc R U P I 2


_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
Fe1 Cl1 2.2914(3) . ?
Fe1 N1 2.0633(10) . ?
Fe1 N2 2.0678(10) . ?
Fe1 N3 2.0723(10) . ?
N1 C1 1.3540(15) . ?
N1 C5 1.3540(15) . ?
N2 C6 1.4057(14) . ?
N2 C9 1.3617(14) . ?
N3 C18 1.4066(14) . ?
N3 C21 1.3584(14) . ?
C1 C2 1.4039(16) . ?
C1 C18 1.4615(16) . ?
C2 C3 1.3864(17) . ?
C3 C4 1.3884(17) . ?
C4 C5 1.4043(16) . ?
C5 C6 1.4625(16) . ?
C6 C7 1.4128(16) . ?
C7 C8 1.4101(16) . ?
C7 C10 1.5287(16) . ?
C8 C9 1.3931(16) . ?
C9 C14 1.5172(16) . ?
C10 C11 1.5399(17) . ?
C10 C12 1.5421(17) . ?
C10 C13 1.5422(18) . ?
C14 C15 1.5331(16) . ?
C14 C16 1.5407(17) . ?
C14 C17 1.5373(16) . ?
C18 C19 1.4126(16) . ?
C19 C20 1.4101(16) . ?
C19 C22 1.5275(16) . ?
C20 C21 1.3933(16) . ?
C21 C26 1.5193(16) . ?
C22 C23 1.5421(17) . ?
C22 C24 1.5411(17) . ?
C22 C25 1.5376(17) . ?
C26 C27 1.5352(18) . ?
C26 C28 1.5363(18) . ?
C26 C29 1.5273(17) . ?
K1 O1 2.8573(9) . ?
K1 O2 2.7623(9) . ?
K1 O3 2.8000(9) . ?
K1 O4 2.7984(9) . ?
K1 O5 2.8045(9) . ?
K1 O6 2.7952(9) . ?
K1 O7 2.7696(12) . ?
K1 O8 2.752(6) . ?
K1 O8* 2.71(2) . ?
K1 C49* 3.533(10) . ?
O1 C30 1.4279(17) . ?
O1 C41 1.4241(16) . ?
O2 C31 1.4197(17) . ?
O2 C32 1.4292(16) . ?
O3 C33 1.4244(15) . ?
O3 C34 1.4322(15) . ?
O4 C35 1.4288(15) . ?
O4 C36 1.4236(15) . ?
O5 C37 1.4280(16) . ?
O5 C38 1.4208(16) . ?
O6 C39 1.4266(16) . ?
O6 C40 1.4286(16) . ?
O7 C42 1.421(2) . ?
O7 C45 1.428(2) . ?
O8 C46 1.420(7) . ?
O8 C49 1.419(6) . ?
O8* C46 1.442(19) . ?
O8* C49* 1.461(19) . ?
C30 C31 1.499(2) . ?
C32 C33 1.498(2) . ?
C34 C35 1.4950(19) . ?
C36 C37 1.497(2) . ?
C38 C39 1.499(2) . ?
C40 C41 1.499(2) . ?
C42 C43 1.492(3) . ?
C42 C43* 1.480(12) . ?
C43 C44 1.573(5) . ?
C43* C44* 1.653(19) . ?
C44 C45 1.472(3) . ?
C44* C45 1.818(13) . ?
C46 C47 1.500(2) . ?
C47 C48 1.511(3) . ?
C47 C48* 1.517(7) . ?
C48 C49 1.504(4) . ?
C48* C49* 1.519(12) . ?
O9 C50 1.4194(19) . ?
O9 C53 1.426(2) . ?
C50 C51 1.516(2) . ?
C50 C51* 1.480(6) . ?
C51 C52 1.565(4) . ?
C51* C52* 1.419(15) . ?
C52 C53 1.515(5) . ?
C52* C53 1.562(14) . ?

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
N1 Fe1 Cl1 135.34(3) . . ?
N1 Fe1 N2 77.31(4) . . ?
N1 Fe1 N3 77.38(4) . . ?
N2 Fe1 Cl1 112.46(3) . . ?
N2 Fe1 N3 140.78(4) . . ?
N3 Fe1 Cl1 106.62(3) . . ?
C1 N1 Fe1 117.38(8) . . ?
C1 N1 C5 123.87(10) . . ?
C5 N1 Fe1 118.56(8) . . ?
C6 N2 Fe1 114.98(7) . . ?
C9 N2 Fe1 138.00(8) . . ?
C9 N2 C6 106.93(9) . . ?
C18 N3 Fe1 112.26(7) . . ?
C21 N3 Fe1 137.95(8) . . ?
C21 N3 C18 106.67(9) . . ?
N1 C1 C2 118.65(10) . . ?
N1 C1 C18 112.65(10) . . ?
C2 C1 C18 128.56(10) . . ?
C3 C2 C1 118.38(11) . . ?
C2 C3 C4 121.63(11) . . ?
C3 C4 C5 118.60(11) . . ?
N1 C5 C4 118.30(10) . . ?
N1 C5 C6 112.78(10) . . ?
C4 C5 C6 128.81(10) . . ?
N2 C6 C5 114.96(10) . . ?
N2 C6 C7 109.70(10) . . ?
C7 C6 C5 134.88(10) . . ?
C6 C7 C10 131.54(10) . . ?
C8 C7 C6 104.99(10) . . ?
C8 C7 C10 123.44(10) . . ?
C9 C8 C7 108.74(10) . . ?
N2 C9 C8 109.64(10) . . ?
N2 C9 C14 123.54(10) . . ?
C8 C9 C14 126.80(10) . . ?
C7 C10 C11 110.59(10) . . ?
C7 C10 C12 110.39(10) . . ?
C7 C10 C13 111.61(10) . . ?
C11 C10 C12 106.10(11) . . ?
C11 C10 C13 111.73(10) . . ?
C12 C10 C13 106.19(11) . . ?
C9 C14 C15 111.53(9) . . ?
C9 C14 C16 109.43(10) . . ?
C9 C14 C17 109.37(9) . . ?
C15 C14 C16 109.10(10) . . ?
C15 C14 C17 108.27(10) . . ?
C17 C14 C16 109.10(10) . . ?
N3 C18 C1 114.76(10) . . ?
N3 C18 C19 109.95(10) . . ?
C19 C18 C1 134.92(10) . . ?
C18 C19 C22 131.54(10) . . ?
C20 C19 C18 104.74(10) . . ?
C20 C19 C22 123.67(10) . . ?
C21 C20 C19 108.75(10) . . ?
N3 C21 C20 109.85(10) . . ?
N3 C21 C26 124.73(10) . . ?
C20 C21 C26 125.42(10) . . ?
C19 C22 C23 110.78(10) . . ?
C19 C22 C24 111.35(10) . . ?
C19 C22 C25 109.84(10) . . ?
C24 C22 C23 111.20(10) . . ?
C25 C22 C23 107.02(10) . . ?
C25 C22 C24 106.45(10) . . ?
C21 C26 C27 109.55(10) . . ?
C21 C26 C28 109.05(10) . . ?
C21 C26 C29 112.43(10) . . ?
C27 C26 C28 109.65(12) . . ?
C29 C26 C27 108.22(11) . . ?
C29 C26 C28 107.90(11) . . ?
O1 K1 C49* 104.35(16) . . ?
O2 K1 O1 60.66(3) . . ?
O2 K1 O3 60.98(3) . . ?
O2 K1 O4 120.52(3) . . ?
O2 K1 O5 178.32(3) . . ?
O2 K1 O6 118.73(3) . . ?
O2 K1 O7 93.38(4) . . ?
O2 K1 C49* 98.35(16) . . ?
O3 K1 O1 119.62(3) . . ?
O3 K1 O5 120.35(3) . . ?
O3 K1 C49* 97.88(16) . . ?
O4 K1 O1 177.12(3) . . ?
O4 K1 O3 60.85(3) . . ?
O4 K1 O5 60.56(3) . . ?
O4 K1 C49* 78.23(16) . . ?
O5 K1 O1 118.33(3) . . ?
O5 K1 C49* 80.54(16) . . ?
O6 K1 O1 59.92(3) . . ?
O6 K1 O3 179.25(3) . . ?
O6 K1 O4 119.58(3) . . ?
O6 K1 O5 59.95(3) . . ?
O6 K1 C49* 82.84(16) . . ?
O7 K1 O1 87.21(3) . . ?
O7 K1 O3 81.96(3) . . ?
O7 K1 O4 90.08(3) . . ?
O7 K1 O5 87.87(3) . . ?
O7 K1 O6 97.39(3) . . ?
O7 K1 C49* 166.49(16) . . ?
O8 K1 O1 90.45(12) . . ?
O8 K1 O2 77.61(14) . . ?
O8 K1 O3 91.37(11) . . ?
O8 K1 O4 92.38(12) . . ?
O8 K1 O5 101.18(14) . . ?
O8 K1 O6 89.22(11) . . ?
O8 K1 O7 170.66(13) . . ?
O8* K1 O1 95.3(3) . . ?
O8* K1 O2 76.0(4) . . ?
O8* K1 O3 84.8(3) . . ?
O8* K1 O4 87.6(3) . . ?
O8* K1 O5 103.0(4) . . ?
O8* K1 O6 95.8(3) . . ?
O8* K1 O7 166.0(4) . . ?
O8* K1 C49* 22.5(4) . . ?
C30 O1 K1 111.79(8) . . ?
C41 O1 K1 113.32(8) . . ?
C41 O1 C30 111.97(10) . . ?
C31 O2 K1 116.00(8) . . ?
C31 O2 C32 112.51(10) . . ?
C32 O2 K1 116.19(7) . . ?
C33 O3 K1 111.59(7) . . ?
C33 O3 C34 112.17(10) . . ?
C34 O3 K1 114.45(7) . . ?
C35 O4 K1 113.27(7) . . ?
C36 O4 K1 113.64(7) . . ?
C36 O4 C35 111.70(10) . . ?
C37 O5 K1 114.83(7) . . ?
C38 O5 K1 114.80(7) . . ?
C38 O5 C37 113.00(10) . . ?
C39 O6 K1 116.26(7) . . ?
C39 O6 C40 111.33(10) . . ?
C40 O6 K1 116.34(8) . . ?
C42 O7 K1 125.21(10) . . ?
C42 O7 C45 109.42(14) . . ?
C45 O7 K1 114.36(10) . . ?
C46 O8 K1 131.0(4) . . ?
C49 O8 K1 117.8(4) . . ?
C49 O8 C46 109.4(4) . . ?
C46 O8* K1 132.5(10) . . ?
C46 O8* C49* 109.5(12) . . ?
C49* O8* K1 112.1(10) . . ?
O1 C30 C31 108.90(11) . . ?
O2 C31 C30 108.86(11) . . ?
O2 C32 C33 108.44(11) . . ?
O3 C33 C32 108.58(11) . . ?
O3 C34 C35 108.70(10) . . ?
O4 C35 C34 108.65(10) . . ?
O4 C36 C37 108.86(11) . . ?
O5 C37 C36 108.35(11) . . ?
O5 C38 C39 108.42(11) . . ?
O6 C39 C38 108.73(11) . . ?
O6 C40 C41 108.25(11) . . ?
O1 C41 C40 109.21(11) . . ?
O7 C42 C43 106.5(2) . . ?
O7 C42 C43* 104.9(6) . . ?
C42 C43 C44 100.9(2) . . ?
C42 C43* C44* 92.6(8) . . ?
C45 C44 C43 101.3(2) . . ?
C43* C44* C45 83.9(7) . . ?
O7 C45 C44 108.00(18) . . ?
O7 C45 C44* 96.7(5) . . ?
O8 C46 C47 106.5(3) . . ?
O8* C46 C47 111.6(7) . . ?
C46 C47 C48 102.60(14) . . ?
C46 C47 C48* 103.0(3) . . ?
C49 C48 C47 101.00(18) . . ?
C47 C48* C49* 109.7(6) . . ?
O8 C49 C48 106.2(3) . . ?
O8* C49* K1 45.3(8) . . ?
O8* C49* C48* 105.9(9) . . ?
C48* C49* K1 145.7(6) . . ?
C50 O9 C53 108.91(12) . . ?
O9 C50 C51 105.85(14) . . ?
O9 C50 C51* 104.9(3) . . ?
C50 C51 C52 100.1(2) . . ?
C52* C51* C50 104.4(7) . . ?
C53 C52 C51 100.9(2) . . ?
C51* C52* C53 99.6(8) . . ?
O9 C53 C52 108.23(19) . . ?
O9 C53 C52* 103.7(5) . . ?

_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 1.338
_oxdiff_exptl_absorpt_empirical_full_min 0.747
####################################################################### 
# 
# 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_9985_cmpd3
_database_code_depnum_ccdc_archive 'CCDC 2377360'
loop_
_audit_author_name
_audit_author_address
'Taylor Keller'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2024-08-13 deposited with the CCDC.	2024-10-06 downloaded from the CCDC.
;

#Crystallographer: Taylor M. Keller

_audit_creation_date             2022-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C53 H76 Fe K N3 O6, C6 H6'
_chemical_formula_sum            'C59 H82 Fe K N3 O6'
_chemical_formula_weight         1024.22
_chemical_oxdiff_formula         'C H N Fe O K B'

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'
Fe Fe -1.1336 3.1974 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.65310(4)
_cell_length_b                   23.67132(8)
_cell_length_c                   22.34027(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.7507(3)
_cell_angle_gamma                90
_cell_volume                     5605.26(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    79462
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.3640
_cell_measurement_theta_min      3.9440
_shelx_estimated_absorpt_T_max   0.739
_shelx_estimated_absorpt_T_min   0.435
_exptl_absorpt_coefficient_mu    3.218
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            137772
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.488
_diffrn_reflns_theta_min         3.978
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-6000HE
_diffrn_measured_fraction_theta_full 0.998
_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   -121.00 -30.00   0.50    0.50    --  -47.28  -9.00 -23.00  182
  2  ω    -28.00  27.00   0.50    0.50    --  -47.28   9.00 150.00  110
  3  ω    -26.00  22.00   0.50    0.50    --   47.28  -9.00 -23.00   96
  4  ω     29.00 121.00   0.50    0.50    --   47.28   9.00 150.00  184
  5  ω   -164.00 -72.00   0.50    2.00    --  -90.00  -9.00 -23.00  184
  6  ω     95.00 178.00   0.50    2.00    --  113.25   9.00 150.00  166
  7  ω    -45.00  26.00   0.50    0.50    --  -47.28  37.00-180.00  142
  8  ω    -24.00  62.00   0.50    0.50    --   47.28 -57.00-150.00  172
  9  ω     25.00 119.00   0.50    0.50    --   47.28  77.00   0.00  188
 10  ω    -24.00  62.00   0.50    0.50    --   47.28 -57.00 -30.00  172
 11  ω    -27.00  24.00   0.50    0.50    --   47.28 -19.00 -90.00  102
 12  ω   -114.00 -17.00   0.50    2.00    --  -90.00  80.00 146.77  194
 13  ω   -114.00 -17.00   0.50    2.00    --  -90.00  80.00-135.11  194
 14  ω   -114.00 -17.00   0.50    2.00    --  -90.00  80.00  78.70  194
 15  ω   -114.00 -17.00   0.50    2.00    --  -90.00  80.00 -34.36  194
 16  ω     42.00 108.00   0.50    2.00    --  113.25 -78.00 157.40  132
 17  ω     91.00 178.00   0.50    2.00    --  113.25  77.00  60.00  174
 18  ω     42.00  68.00   0.50    2.00    --  113.25 -61.00-120.00   52
 19  ω     42.00  68.00   0.50    2.00    --  113.25 -61.00  30.00   52
 20  ω    100.00 178.00   0.50    2.00    --  113.25  15.00-180.00  156
 21  ω     42.00  68.00   0.50    2.00    --  113.25 -61.00 -30.00   52
 22  ω     42.00  68.00   0.50    2.00    --  113.25 -61.00 120.00   52
 23  ω     42.00 137.00   0.50    2.00    --  113.25 -80.00 119.23  190
 24  ω     42.00 137.00   0.50    2.00    --  113.25 -80.00 179.34  190
 25  ω     42.00 137.00   0.50    2.00    --  113.25 -80.00  26.72  190
 26  ω     42.00 137.00   0.50    2.00    --  113.25 -80.00 126.60  190
 27  ω    101.00 178.00   0.50    2.00    --  113.25  30.00 -30.00  154
 28  ω     42.00 137.00   0.50    2.00    --  113.25 -80.00 -59.79  190
 29  ω     97.00 178.00   0.50    2.00    --  113.25  61.00-150.00  162
 30  ω     42.00  68.00   0.50    2.00    --  113.25 -61.00-180.00   52
 31  ω     42.00 103.00   0.50    2.00    --  113.25 -77.00  90.00  122
 32  ω     42.00 137.00   0.50    2.00    --  113.25 -80.00-124.53  190
 33  ω     42.00 137.00   0.50    2.00    --  113.25 -80.00 -23.56  190
 34  ω     42.00  68.00   0.50    2.00    --  113.25 -61.00  90.00   52
 35  ω    101.00 178.00   0.50    2.00    --  113.25  30.00  30.00  154
 36  ω     42.00  68.00   0.50    2.00    --  113.25 -61.00  60.00   52
 37  ω    101.00 178.00   0.50    2.00    --  113.25  30.00 -90.00  154
 38  ω     42.00  68.00   0.50    2.00    --  113.25 -61.00 -60.00   52
 39  ω    101.00 178.00   0.50    2.00    --  113.25  30.00 120.00  154
 40  ω     91.00 178.00   0.50    2.00    --  113.25  77.00 150.00  174
 41  ω     42.00 103.00   0.50    2.00    --  113.25 -77.00 -90.00  122
 42  ω     42.00 103.00   0.50    2.00    --  113.25 -77.00-180.00  122
 43  ω     42.00 103.00   0.50    2.00    --  113.25 -77.00   0.00  122
 44  ω    101.00 178.00   0.50    2.00    --  113.25  45.00  30.00  154
 45  ω    100.00 178.00   0.50    2.00    --  113.25  15.00-120.00  156
 46  ω     42.00 137.00   0.50    2.00    --  113.25 -80.00-116.30  190
 47  ω     42.00 103.00   0.50    2.00    --  113.25 -77.00 -60.00  122
 48  ω     42.00 103.00   0.50    2.00    --  113.25 -77.00  30.00  122
 49  ω     25.00  83.00   0.50    0.50    --   47.28  77.00 120.00  116
 50  ω     25.00 119.00   0.50    0.50    --   47.28  77.00-150.00  188
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0054574000
_diffrn_orient_matrix_UB_12      0.0037099000
_diffrn_orient_matrix_UB_13      -0.0690552000
_diffrn_orient_matrix_UB_21      0.1443189000
_diffrn_orient_matrix_UB_22      0.0074076000
_diffrn_orient_matrix_UB_23      0.0047697000
_diffrn_orient_matrix_UB_31      0.0162817000
_diffrn_orient_matrix_UB_32      -0.0645580000
_diffrn_orient_matrix_UB_33      -0.0034247000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_number_gt                10907
_reflns_number_total             11418
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         11418
_refine_ls_number_restraints     462
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.089
_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)+(0.0369P)²+1.9840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0751
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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
Fe1 Fe 0.39159(2) 0.47226(2) 0.24658(2) 0.01600(5) Uani 1 1 d . . . . .
K1 K 0.69685(2) 0.65546(2) 0.26199(2) 0.02126(6) Uani 1 1 d . . . . .
O1 O 0.79972(8) 0.55031(4) 0.29996(4) 0.02236(17) Uani 1 1 d . U . . .
O2 O 0.71547(8) 0.62671(4) 0.38478(4) 0.02507(18) Uani 1 1 d . U . . .
O3 O 0.70238(9) 0.74026(4) 0.35069(4) 0.02575(19) Uani 1 1 d . U . . .
O4 O 0.66187(9) 0.76866(4) 0.22728(4) 0.02554(19) Uani 1 1 d . U . . .
O5 O 0.75769(8) 0.69460(4) 0.14561(4) 0.02426(18) Uani 1 1 d . U . . .
O6 O 0.77871(8) 0.58100(4) 0.17769(4) 0.02433(18) Uani 1 1 d . U . . .
N1 N 0.38637(9) 0.43648(4) 0.16169(4) 0.01648(18) Uani 1 1 d . U . . .
N2 N 0.54003(9) 0.41679(4) 0.25532(4) 0.01700(18) Uani 1 1 d . U . . .
N3 N 0.37757(9) 0.43719(4) 0.33048(4) 0.01741(19) Uani 1 1 d . U . . .
C1 C 0.31624(11) 0.44075(5) 0.10769(5) 0.0176(2) Uani 1 1 d . U . . .
C2 C 0.38852(11) 0.42544(5) 0.06175(5) 0.0194(2) Uani 1 1 d . U . . .
H2 H 0.360872 0.425472 0.019982 0.023 Uiso 1 1 calc R U . . .
C3 C 0.50958(11) 0.40990(5) 0.08762(5) 0.0178(2) Uani 1 1 d . U . . .
C4 C 0.50554(11) 0.41608(5) 0.15020(5) 0.0166(2) Uani 1 1 d . U . . .
C5 C 0.58401(11) 0.39773(5) 0.20406(5) 0.0172(2) Uani 1 1 d . U . . .
C6 C 0.68491(11) 0.35961(5) 0.20908(5) 0.0217(2) Uani 1 1 d . U . . .
H6 H 0.721727 0.347167 0.174376 0.026 Uiso 1 1 calc R U . . .
C7 C 0.72998(12) 0.34040(6) 0.26588(6) 0.0251(3) Uani 1 1 d . U . . .
H7 H 0.799965 0.315336 0.269880 0.030 Uiso 1 1 calc R U . . .
C8 C 0.67547(12) 0.35685(5) 0.31698(5) 0.0234(2) Uani 1 1 d . U . . .
H8 H 0.704924 0.342040 0.355361 0.028 Uiso 1 1 calc R U . . .
C9 C 0.57608(11) 0.39577(5) 0.31070(5) 0.0181(2) Uani 1 1 d . U . . .
C10 C 0.49242(11) 0.41373(5) 0.35527(5) 0.0177(2) Uani 1 1 d . U . . .
C11 C 0.49131(11) 0.40765(5) 0.41798(5) 0.0201(2) Uani 1 1 d . U . . .
C12 C 0.37120(12) 0.42686(5) 0.43019(5) 0.0222(2) Uani 1 1 d . U . . .
H12 H 0.340815 0.427995 0.468723 0.027 Uiso 1 1 calc R U . . .
C13 C 0.30447(11) 0.44388(5) 0.37641(5) 0.0198(2) Uani 1 1 d . U . . .
C14 C 0.17723(11) 0.45595(5) 0.10259(5) 0.0194(2) Uani 1 1 d . U . . .
C15 C 0.10749(12) 0.41634(6) 0.14227(6) 0.0302(3) Uani 1 1 d . U . . .
H15a H 0.144320 0.419554 0.184119 0.045 Uiso 1 1 calc R U . . .
H15b H 0.115447 0.377309 0.128516 0.045 Uiso 1 1 calc R U . . .
H15c H 0.018106 0.426827 0.139537 0.045 Uiso 1 1 calc R U . . .
C16 C 0.15686(12) 0.51727(6) 0.12110(6) 0.0282(3) Uani 1 1 d . U . . .
H16a H 0.066515 0.526030 0.115989 0.042 Uiso 1 1 calc R U . . .
H16b H 0.201715 0.542572 0.095812 0.042 Uiso 1 1 calc R U . . .
H16c H 0.189319 0.522462 0.163359 0.042 Uiso 1 1 calc R U . . .
C17 C 0.12033(12) 0.44864(6) 0.03725(6) 0.0274(3) Uani 1 1 d . U . . .
H17a H 0.133524 0.409729 0.024259 0.041 Uiso 1 1 calc R U . . .
H17b H 0.161397 0.474801 0.011356 0.041 Uiso 1 1 calc R U . . .
H17c H 0.029694 0.456703 0.034374 0.041 Uiso 1 1 calc R U . . .
C18 C 0.61559(11) 0.39095(5) 0.05120(5) 0.0203(2) Uani 1 1 d . U . . .
C19 C 0.58811(13) 0.40954(6) -0.01481(5) 0.0285(3) Uani 1 1 d . U . . .
H19a H 0.510620 0.391266 -0.032572 0.043 Uiso 1 1 calc R U . . .
H19b H 0.658649 0.398550 -0.037299 0.043 Uiso 1 1 calc R U . . .
H19c H 0.577561 0.450655 -0.016612 0.043 Uiso 1 1 calc R U . . .
C20 C 0.62620(12) 0.32599(5) 0.05121(6) 0.0267(3) Uani 1 1 d . U . . .
H20a H 0.641907 0.312391 0.092711 0.040 Uiso 1 1 calc R U . . .
H20b H 0.696106 0.314628 0.028483 0.040 Uiso 1 1 calc R U . . .
H20c H 0.547342 0.309676 0.032424 0.040 Uiso 1 1 calc R U . . .
C21 C 0.74127(12) 0.41865(6) 0.07452(6) 0.0248(3) Uani 1 1 d . U . . .
H21a H 0.733907 0.459764 0.070350 0.037 Uiso 1 1 calc R U . . .
H21b H 0.808104 0.404954 0.051102 0.037 Uiso 1 1 calc R U . . .
H21c H 0.762065 0.408932 0.116995 0.037 Uiso 1 1 calc R U . . .
C22 C 0.59115(12) 0.38530(5) 0.46601(5) 0.0229(2) Uani 1 1 d . U . . .
C23 C 0.55961(13) 0.40298(6) 0.52917(6) 0.0305(3) Uani 1 1 d . U . . .
H23a H 0.553778 0.444240 0.531186 0.046 Uiso 1 1 calc R U . . .
H23b H 0.626179 0.389683 0.559339 0.046 Uiso 1 1 calc R U . . .
H23c H 0.478802 0.386257 0.537166 0.046 Uiso 1 1 calc R U . . .
C24 C 0.59384(13) 0.32022(6) 0.46476(6) 0.0297(3) Uani 1 1 d . U . . .
H24a H 0.511875 0.305496 0.473828 0.045 Uiso 1 1 calc R U . . .
H24b H 0.659932 0.306455 0.494898 0.045 Uiso 1 1 calc R U . . .
H24c H 0.611403 0.307335 0.424752 0.045 Uiso 1 1 calc R U . . .
C25 C 0.72210(12) 0.40997(6) 0.45876(6) 0.0276(3) Uani 1 1 d . U . . .
H25a H 0.745484 0.401189 0.418470 0.041 Uiso 1 1 calc R U . . .
H25b H 0.784270 0.393428 0.489064 0.041 Uiso 1 1 calc R U . . .
H25c H 0.720114 0.451040 0.464125 0.041 Uiso 1 1 calc R U . . .
C26 C 0.16664(12) 0.46137(5) 0.36631(5) 0.0222(2) Uani 1 1 d . U . . .
C27 C 0.1123(3) 0.47248(19) 0.42570(15) 0.0607(10) Uani 0.75 1 d . U P A 1
H27a H 0.115865 0.437722 0.449648 0.091 Uiso 0.75 1 calc R U P A 1
H27b H 0.024401 0.484822 0.417753 0.091 Uiso 0.75 1 calc R U P A 1
H27c H 0.161654 0.502039 0.447933 0.091 Uiso 0.75 1 calc R U P A 1
C27* C 0.1391(8) 0.5004(4) 0.4198(4) 0.0344(17) Uani 0.25 1 d . U P A 2
H27d H 0.152546 0.479133 0.457568 0.052 Uiso 0.25 1 calc R U P A 2
H27e H 0.051439 0.513443 0.413895 0.052 Uiso 0.25 1 calc R U P A 2
H27f H 0.195966 0.532987 0.421550 0.052 Uiso 0.25 1 calc R U P A 2
C28 C 0.0893(3) 0.41155(12) 0.33588(14) 0.0413(6) Uani 0.75 1 d . U P A 1
H28a H 0.119078 0.403530 0.296648 0.062 Uiso 0.75 1 calc R U P A 1
H28b H -0.000202 0.421800 0.330369 0.062 Uiso 0.75 1 calc R U P A 1
H28c H 0.100431 0.377929 0.361463 0.062 Uiso 0.75 1 calc R U P A 1
C28* C 0.0869(9) 0.4126(4) 0.3662(5) 0.0468(18) Uani 0.25 1 d . U P A 2
H28d H 0.105073 0.387238 0.333455 0.070 Uiso 0.25 1 calc R U P A 2
H28e H -0.001656 0.424360 0.360295 0.070 Uiso 0.25 1 calc R U P A 2
H28f H 0.102807 0.392788 0.404731 0.070 Uiso 0.25 1 calc R U P A 2
C29 C 0.1453(6) 0.51209(19) 0.3259(2) 0.0520(13) Uani 0.75 1 d . U P A 1
H29a H 0.192127 0.544417 0.344213 0.078 Uiso 0.75 1 calc R U P A 1
H29b H 0.055067 0.521068 0.320616 0.078 Uiso 0.75 1 calc R U P A 1
H29c H 0.174794 0.503795 0.286717 0.078 Uiso 0.75 1 calc R U P A 1
C29* C 0.1406(16) 0.4988(6) 0.3106(5) 0.032(2) Uani 0.25 1 d . U P A 2
H29d H 0.199751 0.530627 0.313230 0.048 Uiso 0.25 1 calc R U P A 2
H29e H 0.053977 0.513145 0.308459 0.048 Uiso 0.25 1 calc R U P A 2
H29f H 0.151428 0.476617 0.274441 0.048 Uiso 0.25 1 calc R U P A 2
C30 C 0.41189(11) 0.55907(5) 0.24329(5) 0.0198(2) Uani 1 1 d . U . . .
C31 C 0.40311(12) 0.59502(5) 0.29293(6) 0.0253(3) Uani 1 1 d . U . . .
H31 H 0.398746 0.578494 0.331416 0.030 Uiso 1 1 calc R U . . .
C32 C 0.40054(13) 0.65372(6) 0.28820(7) 0.0322(3) Uani 1 1 d . U . . .
H32 H 0.393015 0.676223 0.322867 0.039 Uiso 1 1 calc R U . . .
C33 C 0.40896(13) 0.67932(6) 0.23286(8) 0.0338(3) Uani 1 1 d . U . . .
H33 H 0.405172 0.719270 0.229097 0.041 Uiso 1 1 calc R U . . .
C34 C 0.42296(13) 0.64572(6) 0.18318(7) 0.0301(3) Uani 1 1 d . U . . .
H34 H 0.431381 0.662741 0.145286 0.036 Uiso 1 1 calc R U . . .
C35 C 0.42476(12) 0.58710(5) 0.18856(6) 0.0231(2) Uani 1 1 d . U . . .
H35 H 0.435101 0.565057 0.153853 0.028 Uiso 1 1 calc R U . . .
C36 C 0.74659(14) 0.53249(5) 0.35268(6) 0.0291(3) Uani 1 1 d . U . . .
H36a H 0.780645 0.495045 0.365640 0.035 Uiso 1 1 calc R U . . .
H36b H 0.653787 0.529333 0.344539 0.035 Uiso 1 1 calc R U . . .
C37 C 0.77996(14) 0.57552(6) 0.40105(6) 0.0311(3) Uani 1 1 d . U . . .
H37a H 0.754915 0.561639 0.439929 0.037 Uiso 1 1 calc R U . . .
H37b H 0.872198 0.582095 0.405571 0.037 Uiso 1 1 calc R U . . .
C38 C 0.75017(13) 0.67103(6) 0.42592(6) 0.0280(3) Uani 1 1 d . U . . .
H38a H 0.840719 0.680143 0.425270 0.034 Uiso 1 1 calc R U . . .
H38b H 0.735922 0.659316 0.467241 0.034 Uiso 1 1 calc R U . . .
C39 C 0.67104(13) 0.72193(6) 0.40774(6) 0.0281(3) Uani 1 1 d . U . . .
H39a H 0.580370 0.712097 0.405503 0.034 Uiso 1 1 calc R U . . .
H39b H 0.687904 0.752450 0.437779 0.034 Uiso 1 1 calc R U . . .
C40 C 0.63250(13) 0.78921(5) 0.32989(6) 0.0275(3) Uani 1 1 d . U . . .
H40a H 0.640681 0.819027 0.361107 0.033 Uiso 1 1 calc R U . . .
H40b H 0.542032 0.779627 0.321279 0.033 Uiso 1 1 calc R U . . .
C41 C 0.68395(13) 0.80987(5) 0.27378(6) 0.0276(3) Uani 1 1 d . U . . .
H41a H 0.642460 0.845855 0.260710 0.033 Uiso 1 1 calc R U . . .
H41b H 0.775657 0.816936 0.281956 0.033 Uiso 1 1 calc R U . . .
C42 C 0.70781(13) 0.78792(5) 0.17319(6) 0.0285(3) Uani 1 1 d . U . . .
H42a H 0.799150 0.796230 0.180452 0.034 Uiso 1 1 calc R U . . .
H42b H 0.663523 0.823040 0.159350 0.034 Uiso 1 1 calc R U . . .
C43 C 0.68544(13) 0.74286(5) 0.12608(6) 0.0273(3) Uani 1 1 d . U . . .
H43a H 0.594705 0.733039 0.120299 0.033 Uiso 1 1 calc R U . . .
H43b H 0.711223 0.756566 0.087272 0.033 Uiso 1 1 calc R U . . .
C44 C 0.74752(14) 0.65082(6) 0.10212(6) 0.0297(3) Uani 1 1 d . U . . .
H44a H 0.775600 0.664619 0.063805 0.036 Uiso 1 1 calc R U . . .
H44b H 0.658642 0.638369 0.094453 0.036 Uiso 1 1 calc R U . . .
C45 C 0.82882(14) 0.60245(6) 0.12573(6) 0.0296(3) Uani 1 1 d . U . . .
H45a H 0.829251 0.572529 0.094794 0.036 Uiso 1 1 calc R U . . .
H45b H 0.916610 0.615473 0.136122 0.036 Uiso 1 1 calc R U . . .
C46 C 0.84061(13) 0.53081(5) 0.19962(6) 0.0250(3) Uani 1 1 d . U . . .
H46a H 0.930660 0.538648 0.212248 0.030 Uiso 1 1 calc R U . . .
H46b H 0.835624 0.501675 0.167673 0.030 Uiso 1 1 calc R U . . .
C47 C 0.77612(13) 0.51036(5) 0.25219(6) 0.0252(3) Uani 1 1 d . U . . .
H47a H 0.684242 0.506890 0.240746 0.030 Uiso 1 1 calc R U . . .
H47b H 0.809273 0.472797 0.265269 0.030 Uiso 1 1 calc R U . . .
C48 C 0.99891(15) 0.71375(8) 0.26942(7) 0.0446(4) Uani 1 1 d . U . . .
H48 H 0.960763 0.713152 0.229122 0.053 Uiso 1 1 calc R U . . .
C49 C 1.03328(17) 0.66363(8) 0.29877(9) 0.0479(4) Uani 1 1 d . U . . .
H49 H 1.018758 0.628474 0.278765 0.057 Uiso 1 1 calc R U . . .
C50 C 1.08914(16) 0.66528(7) 0.35769(8) 0.0457(4) Uani 1 1 d . U . . .
H50 H 1.112720 0.631191 0.378270 0.055 Uiso 1 1 calc R U . . .
C51 C 1.11010(15) 0.71632(8) 0.38601(8) 0.0432(4) Uani 1 1 d . U . . .
H51 H 1.149070 0.717470 0.426145 0.052 Uiso 1 1 calc R U . . .
C52 C 1.07541(15) 0.76549(7) 0.35697(8) 0.0426(4) Uani 1 1 d . U . . .
H52 H 1.089588 0.800596 0.377133 0.051 Uiso 1 1 calc R U . . .
C53 C 1.02041(14) 0.76444(7) 0.29907(8) 0.0425(4) Uani 1 1 d . U . . .
H53 H 0.996838 0.798835 0.279103 0.051 Uiso 1 1 calc R U . . .
C54 C 0.13067(14) 0.67984(6) 0.09298(8) 0.0398(3) Uani 1 1 d . U . . .
H54 H 0.178317 0.647918 0.107620 0.048 Uiso 1 1 calc R U . . .
C55 C 0.05945(16) 0.67754(8) 0.03799(9) 0.0522(5) Uani 1 1 d . U . . .
H55 H 0.057690 0.643850 0.014814 0.063 Uiso 1 1 calc R U . . .
C56 C -0.00942(16) 0.72406(9) 0.01641(7) 0.0505(4) Uani 1 1 d . U . . .
H56 H -0.057847 0.722394 -0.021642 0.061 Uiso 1 1 calc R U . . .
C57 C -0.00775(16) 0.77272(7) 0.05008(8) 0.0433(4) Uani 1 1 d . U . . .
H57 H -0.055275 0.804716 0.035537 0.052 Uiso 1 1 calc R U . . .
C58 C 0.06334(15) 0.77475(6) 0.10505(7) 0.0380(3) Uani 1 1 d . U . . .
H58 H 0.064785 0.808322 0.128405 0.046 Uiso 1 1 calc R U . . .
C59 C 0.13235(14) 0.72847(6) 0.12642(7) 0.0332(3) Uani 1 1 d . U . . .
H59 H 0.181162 0.730240 0.164370 0.040 Uiso 1 1 calc R U . . .


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
Fe1 N1 2.0725(9) . ?
Fe1 N2 2.0495(10) . ?
Fe1 N3 2.0690(10) . ?
Fe1 C30 2.0684(12) . ?
K1 O1 2.8158(9) . ?
K1 O2 2.8140(9) . ?
K1 O3 2.8172(9) . ?
K1 O4 2.8040(9) . ?
K1 O5 2.8942(9) . ?
K1 O6 2.7825(9) . ?
K1 C32 3.2679(14) . ?
K1 C33 3.1223(14) . ?
K1 C34 3.2614(13) . ?
K1 C48 3.4898(16) . ?
O1 C36 1.4209(15) . ?
O1 C47 1.4292(15) . ?
O2 C37 1.4221(15) . ?
O2 C38 1.4192(16) . ?
O3 C39 1.4175(15) . ?
O3 C40 1.4295(15) . ?
O4 C41 1.4273(15) . ?
O4 C42 1.4235(15) . ?
O5 C43 1.4215(15) . ?
O5 C44 1.4173(15) . ?
O6 C45 1.4193(15) . ?
O6 C46 1.4218(15) . ?
N1 C1 1.3577(15) . ?
N1 C4 1.4057(14) . ?
N2 C5 1.3571(14) . ?
N2 C9 1.3530(15) . ?
N3 C10 1.4058(15) . ?
N3 C13 1.3582(15) . ?
C1 C2 1.3913(16) . ?
C1 C14 1.5171(16) . ?
C2 C3 1.4082(16) . ?
C3 C4 1.4107(15) . ?
C3 C18 1.5240(16) . ?
C4 C5 1.4607(16) . ?
C5 C6 1.3993(16) . ?
C6 C7 1.3877(17) . ?
C7 C8 1.3875(17) . ?
C8 C9 1.4000(17) . ?
C9 C10 1.4644(16) . ?
C10 C11 1.4095(16) . ?
C11 C12 1.4101(17) . ?
C11 C22 1.5277(16) . ?
C12 C13 1.3929(17) . ?
C13 C26 1.5204(17) . ?
C14 C15 1.5325(17) . ?
C14 C16 1.5306(17) . ?
C14 C17 1.5333(16) . ?
C18 C19 1.5388(16) . ?
C18 C20 1.5417(17) . ?
C18 C21 1.5344(16) . ?
C22 C23 1.5409(17) . ?
C22 C24 1.5410(18) . ?
C22 C25 1.5358(17) . ?
C26 C27 1.523(3) . ?
C26 C27* 1.561(8) . ?
C26 C28 1.555(3) . ?
C26 C28* 1.433(10) . ?
C26 C29 1.505(5) . ?
C26 C29* 1.530(13) . ?
C30 C31 1.4085(17) . ?
C30 C35 1.4099(17) . ?
C31 C32 1.3936(19) . ?
C32 C33 1.388(2) . ?
C33 C34 1.386(2) . ?
C34 C35 1.3927(18) . ?
C36 C37 1.501(2) . ?
C38 C39 1.5028(19) . ?
C40 C41 1.4996(19) . ?
C42 C43 1.5006(19) . ?
C44 C45 1.4992(19) . ?
C46 C47 1.4991(18) . ?
C48 C49 1.387(3) . ?
C48 C53 1.379(3) . ?
C49 C50 1.390(3) . ?
C50 C51 1.372(3) . ?
C51 C52 1.365(2) . ?
C52 C53 1.366(3) . ?
C54 C55 1.379(3) . ?
C54 C59 1.371(2) . ?
C55 C56 1.383(3) . ?
C56 C57 1.375(3) . ?
C57 C58 1.377(2) . ?
C58 C59 1.378(2) . ?

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
N2 Fe1 N1 77.00(4) . . ?
N2 Fe1 N3 77.39(4) . . ?
N2 Fe1 C30 123.87(4) . . ?
N3 Fe1 N1 131.85(4) . . ?
C30 Fe1 N1 111.52(4) . . ?
C30 Fe1 N3 116.62(4) . . ?
O1 K1 O3 115.97(3) . . ?
O1 K1 O5 115.99(3) . . ?
O1 K1 C32 106.78(3) . . ?
O1 K1 C33 124.55(3) . . ?
O1 K1 C34 113.59(3) . . ?
O1 K1 C48 90.34(4) . . ?
O2 K1 O1 60.35(2) . . ?
O2 K1 O3 59.48(3) . . ?
O2 K1 O5 162.35(3) . . ?
O2 K1 C32 78.31(3) . . ?
O2 K1 C33 102.63(4) . . ?
O2 K1 C34 118.75(3) . . ?
O2 K1 C48 94.28(3) . . ?
O3 K1 O5 114.39(3) . . ?
O3 K1 C32 80.53(3) . . ?
O3 K1 C33 88.20(3) . . ?
O3 K1 C34 112.62(3) . . ?
O3 K1 C48 74.37(4) . . ?
O4 K1 O1 164.78(3) . . ?
O4 K1 O2 119.67(3) . . ?
O4 K1 O3 60.42(3) . . ?
O4 K1 O5 58.75(3) . . ?
O4 K1 C32 87.57(3) . . ?
O4 K1 C33 70.67(3) . . ?
O4 K1 C34 80.29(3) . . ?
O4 K1 C48 74.44(4) . . ?
O5 K1 C32 118.18(3) . . ?
O5 K1 C33 93.36(4) . . ?
O5 K1 C34 78.84(3) . . ?
O5 K1 C48 68.14(3) . . ?
O6 K1 O1 60.34(3) . . ?
O6 K1 O2 120.69(3) . . ?
O6 K1 O3 160.31(3) . . ?
O6 K1 O4 117.40(3) . . ?
O6 K1 O5 58.75(3) . . ?
O6 K1 C32 119.15(3) . . ?
O6 K1 C33 109.97(4) . . ?
O6 K1 C34 85.07(3) . . ?
O6 K1 C48 86.14(4) . . ?
C32 K1 C48 154.03(4) . . ?
C33 K1 C32 24.95(4) . . ?
C33 K1 C34 24.95(4) . . ?
C33 K1 C48 145.10(4) . . ?
C34 K1 C32 42.93(4) . . ?
C34 K1 C48 145.53(4) . . ?
C36 O1 K1 109.68(7) . . ?
C36 O1 C47 111.57(10) . . ?
C47 O1 K1 109.02(7) . . ?
C37 O2 K1 116.12(7) . . ?
C38 O2 K1 116.16(7) . . ?
C38 O2 C37 112.13(10) . . ?
C39 O3 K1 115.10(7) . . ?
C39 O3 C40 112.24(9) . . ?
C40 O3 K1 112.04(7) . . ?
C41 O4 K1 116.38(7) . . ?
C42 O4 K1 119.56(7) . . ?
C42 O4 C41 110.68(10) . . ?
C43 O5 K1 111.71(7) . . ?
C44 O5 K1 111.90(7) . . ?
C44 O5 C43 112.05(10) . . ?
C45 O6 K1 119.74(7) . . ?
C45 O6 C46 112.41(9) . . ?
C46 O6 K1 117.53(7) . . ?
C1 N1 Fe1 138.12(8) . . ?
C1 N1 C4 106.85(9) . . ?
C4 N1 Fe1 111.44(7) . . ?
C5 N2 Fe1 117.45(8) . . ?
C9 N2 Fe1 117.92(8) . . ?
C9 N2 C5 123.97(10) . . ?
C10 N3 Fe1 112.11(7) . . ?
C13 N3 Fe1 137.44(8) . . ?
C13 N3 C10 106.90(9) . . ?
N1 C1 C2 109.88(10) . . ?
N1 C1 C14 122.04(10) . . ?
C2 C1 C14 127.93(10) . . ?
C1 C2 C3 108.49(10) . . ?
C2 C3 C4 105.19(10) . . ?
C2 C3 C18 123.71(10) . . ?
C4 C3 C18 131.10(10) . . ?
N1 C4 C3 109.54(10) . . ?
N1 C4 C5 113.86(9) . . ?
C3 C4 C5 135.54(10) . . ?
N2 C5 C4 112.25(10) . . ?
N2 C5 C6 118.31(10) . . ?
C6 C5 C4 129.00(10) . . ?
C7 C6 C5 118.50(11) . . ?
C8 C7 C6 121.70(11) . . ?
C7 C8 C9 118.48(11) . . ?
N2 C9 C8 118.45(10) . . ?
N2 C9 C10 112.25(10) . . ?
C8 C9 C10 128.94(10) . . ?
N3 C10 C9 114.31(10) . . ?
N3 C10 C11 109.77(10) . . ?
C11 C10 C9 135.44(11) . . ?
C10 C11 C12 104.92(10) . . ?
C10 C11 C22 131.22(11) . . ?
C12 C11 C22 123.86(10) . . ?
C13 C12 C11 108.73(10) . . ?
N3 C13 C12 109.65(10) . . ?
N3 C13 C26 122.54(10) . . ?
C12 C13 C26 127.49(11) . . ?
C1 C14 C15 109.73(10) . . ?
C1 C14 C16 111.61(10) . . ?
C1 C14 C17 109.54(10) . . ?
C15 C14 C17 108.25(10) . . ?
C16 C14 C15 109.50(11) . . ?
C16 C14 C17 108.12(10) . . ?
C3 C18 C19 110.33(10) . . ?
C3 C18 C20 110.60(10) . . ?
C3 C18 C21 111.16(10) . . ?
C19 C18 C20 106.99(10) . . ?
C21 C18 C19 106.19(10) . . ?
C21 C18 C20 111.39(10) . . ?
C11 C22 C23 110.41(10) . . ?
C11 C22 C24 110.26(10) . . ?
C11 C22 C25 111.72(10) . . ?
C23 C22 C24 107.11(10) . . ?
C25 C22 C23 106.08(10) . . ?
C25 C22 C24 111.07(11) . . ?
C13 C26 C27 111.32(16) . . ?
C13 C26 C27* 107.5(3) . . ?
C13 C26 C28 108.64(13) . . ?
C13 C26 C29* 111.8(6) . . ?
C27 C26 C28 106.3(2) . . ?
C28* C26 C13 110.1(4) . . ?
C28* C26 C27* 108.7(5) . . ?
C28* C26 C29* 113.9(7) . . ?
C29 C26 C13 113.1(3) . . ?
C29 C26 C27 109.7(3) . . ?
C29 C26 C28 107.5(2) . . ?
C29* C26 C27* 104.3(5) . . ?
C31 C30 Fe1 123.84(9) . . ?
C31 C30 C35 114.73(11) . . ?
C35 C30 Fe1 121.20(9) . . ?
C32 C31 C30 123.03(12) . . ?
C31 C32 K1 90.81(8) . . ?
C33 C32 K1 71.64(8) . . ?
C33 C32 C31 120.03(13) . . ?
C32 C33 K1 83.41(8) . . ?
C34 C33 K1 83.15(8) . . ?
C34 C33 C32 118.99(12) . . ?
C33 C34 K1 71.90(8) . . ?
C33 C34 C35 120.30(13) . . ?
C35 C34 K1 91.15(8) . . ?
C34 C35 C30 122.81(12) . . ?
O1 C36 C37 108.05(11) . . ?
O2 C37 C36 108.70(11) . . ?
O2 C38 C39 108.37(10) . . ?
O3 C39 C38 108.18(10) . . ?
O3 C40 C41 108.31(10) . . ?
O4 C41 C40 109.75(10) . . ?
O4 C42 C43 108.89(10) . . ?
O5 C43 C42 108.24(10) . . ?
O5 C44 C45 108.38(11) . . ?
O6 C45 C44 108.04(11) . . ?
O6 C46 C47 107.85(10) . . ?
O1 C47 C46 108.14(10) . . ?
C49 C48 K1 83.27(10) . . ?
C53 C48 K1 118.36(10) . . ?
C53 C48 C49 119.61(16) . . ?
C48 C49 C50 119.44(16) . . ?
C51 C50 C49 119.73(16) . . ?
C52 C51 C50 120.53(16) . . ?
C51 C52 C53 120.29(16) . . ?
C52 C53 C48 120.39(16) . . ?
C59 C54 C55 119.64(15) . . ?
C54 C55 C56 120.30(15) . . ?
C57 C56 C55 119.94(15) . . ?
C56 C57 C58 119.52(16) . . ?
C57 C58 C59 120.52(15) . . ?
C54 C59 C58 120.07(15) . . ?

_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 1.692
_oxdiff_exptl_absorpt_empirical_full_min 0.719
####################################################################### 
# 
# 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_90066_cmpd4
_database_code_depnum_ccdc_archive 'CCDC 2377361'
loop_
_audit_author_name
_audit_author_address
'Ethan Zars'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2024-08-13 deposited with the CCDC.	2024-10-06 downloaded from the CCDC.
;

#Crystallographer: Ethan Zars

_audit_creation_date             2023-08-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2019/3
_chemical_formula_moiety         'C24 H49 B2 K O10'
_chemical_formula_sum            'C24 H49 B2 K O10'
_chemical_formula_weight         558.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.16110(10)
_cell_length_b                   19.4480(2)
_cell_length_c                   15.5969(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.9250(10)
_cell_angle_gamma                90
_cell_volume                     3065.69(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    73207
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.1030
_cell_measurement_theta_min      3.2630
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.37
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            115890
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.189
_diffrn_reflns_theta_min         3.275
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix 3000HE'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00   9.00   0.50    6.00    --  -12.71 -57.00  60.00  180
  2  ω    -81.00  14.00   0.50    6.00    --  -12.71 -77.00-150.00  190
  3  ω    -28.00  54.00   0.50    6.00    --  -12.71  37.00 -60.00  164
  4  ω    -43.00  15.00   0.50    6.00    --  -12.71 -80.00  43.80  116
  5  ω    -43.00  15.00   0.50    6.00    --  -12.71 -80.00-178.60  116
  6  ω    -43.00  15.00   0.50    6.00    --  -12.71 -80.00 100.04  116
  7  ω    -43.00  15.00   0.50    6.00    --  -12.71 -80.00 126.21  116
  8  ω    -28.00  54.00   0.50    6.00    --  -12.71  37.00  60.00  164
  9  ω    -34.00  60.00   0.50    6.00    --  -12.71  19.00 150.00  188
 10  ω    -81.00   9.00   0.50    6.00    --  -12.71 -57.00 -30.00  180
 11  ω    -34.00  55.00   0.50    6.00    --  -12.71  57.00 150.00  178
 12  ω    -43.00  15.00   0.50    6.00    --  -12.71 -78.00-131.26  116
 13  ω    -43.00  15.00   0.50    6.00    --  -12.71 -79.00 -31.80  116
 14  ω    -43.00  15.00   0.50    6.00    --  -12.71 -80.00 -81.56  116
 15  ω    -43.00  15.00   0.50    6.00    --  -12.71 -80.00 -94.81  116
 16  ω    -43.00  15.00   0.50    6.00    --  -12.71 -80.00 -35.37  116
 17  ω    -43.00  15.00   0.50    6.00    --  -12.71 -80.00-158.31  116
 18  ω    -43.00  15.00   0.50    6.00    --  -12.71 -79.00 -42.37  116
 19  ω    -43.00  15.00   0.50    6.00    --  -12.71 -80.00  65.21  116
 20  ω    -54.00  35.00   0.50    6.00    --   13.41 -57.00-180.00  178
 21  ω    -54.00 -24.00   0.50    6.00    --   13.41 -57.00 -60.00   60
 22  ω    -51.00   5.00   0.50    6.00    --   13.41 -19.00-150.00  112
 23  ω    -32.00  21.00   0.50    6.00    --   13.41 -37.00   0.00  106
 24  ω    -18.00  40.00   0.50    6.00    --   13.41 -76.00 -70.84  116
 25  ω    -50.00 -21.00   0.50    6.00    --   13.41 -76.00 -70.84   58
 26  ω    -59.00  -3.00   0.50    6.00    --   13.41 -19.00 -60.00  112
 27  ω    -12.00  35.00   0.50    6.00    --   13.41 -57.00 -60.00   94
 28  ω     -8.00  32.00   0.50    6.00    --   13.41  57.00 150.00   80
 29  ω    -14.00  35.00   0.50    6.00    --   13.41  80.00-161.61   98
 30  ω    -51.00   5.00   0.50    6.00    --   13.41 -19.00-180.00  112
 31  ω    -42.00   4.00   0.50    6.00    --   13.41 -19.00  30.00   92
 32  ω    -12.00  42.00   0.50    6.00    --   13.41  80.00 -96.52  108
 33  ω    -54.00   0.00   0.50    6.00    --   13.41 -57.00   0.00  108
 34  ω     52.00  81.00   0.50    6.00    --   13.41  57.00 150.00   58
 35  ω    -59.00   5.00   0.50    6.00    --   13.41 -19.00 -90.00  128
 36  ω    -12.00  15.00   0.50    6.00    --   13.41  80.00 119.12   54
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-i'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0663680000
_diffrn_orient_matrix_UB_12      -0.0059553000
_diffrn_orient_matrix_UB_13      -0.0171805000
_diffrn_orient_matrix_UB_21      -0.0134744000
_diffrn_orient_matrix_UB_22      0.0356755000
_diffrn_orient_matrix_UB_23      0.0026767000
_diffrn_orient_matrix_UB_31      0.0183313000
_diffrn_orient_matrix_UB_32      0.0046998000
_diffrn_orient_matrix_UB_33      -0.0422952000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6391
_reflns_number_total             7378
_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 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         7378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.031
_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)+(0.0382P)²+1.0604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0857
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,
 H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual

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 0.89547(2) 0.23350(2) 0.39437(2) 0.01817(7) Uani 1 1 d . . . . .
H2 H 0.6522(14) 0.2512(7) 0.2920(9) 0.026(4) Uiso 1 1 d . . . . .
O1 O 0.42048(9) 0.34080(4) 0.32247(5) 0.02601(19) Uani 1 1 d . . . . .
O2 O 0.44255(8) 0.29853(4) 0.45920(5) 0.02545(19) Uani 1 1 d . . . . .
O3 O 0.48483(8) 0.17474(4) 0.29325(6) 0.02455(18) Uani 1 1 d . . . . .
O4 O 0.65816(8) 0.18438(4) 0.40656(5) 0.02053(17) Uani 1 1 d . . . . .
O5 O 0.91539(8) 0.33989(4) 0.26631(5) 0.02325(18) Uani 1 1 d . . . . .
O6 O 0.99320(8) 0.20225(5) 0.23497(5) 0.02486(19) Uani 1 1 d . . . . .
O7 O 1.08563(8) 0.12357(4) 0.37869(5) 0.02459(18) Uani 1 1 d . . . . .
O8 O 0.99789(8) 0.14937(5) 0.53691(5) 0.02465(18) Uani 1 1 d . . . . .
O9 O 0.90975(8) 0.28530(5) 0.56242(5) 0.02550(19) Uani 1 1 d . . . . .
O10 O 0.82399(9) 0.37167(4) 0.42447(5) 0.02592(19) Uani 1 1 d . . . . .
C1 C 0.35743(12) 0.39026(6) 0.37426(8) 0.0230(2) Uani 1 1 d . . . . .
C2 C 0.33270(12) 0.34678(6) 0.45434(8) 0.0243(2) Uani 1 1 d . . . . .
C3 C 0.45670(14) 0.44833(7) 0.39435(9) 0.0317(3) Uani 1 1 d . . . . .
H3A H 0.534341 0.430634 0.430063 0.048 Uiso 1 1 calc R U . . .
H3B H 0.415547 0.484972 0.425482 0.048 Uiso 1 1 calc R U . . .
H3C H 0.483990 0.466692 0.340411 0.048 Uiso 1 1 calc R U . . .
C4 C 0.23486(14) 0.41827(7) 0.32267(9) 0.0337(3) Uani 1 1 d . . . . .
H4A H 0.259978 0.441521 0.271044 0.051 Uiso 1 1 calc R U . . .
H4B H 0.190955 0.451098 0.357971 0.051 Uiso 1 1 calc R U . . .
H4C H 0.174257 0.380349 0.305580 0.051 Uiso 1 1 calc R U . . .
C5 C 0.33693(15) 0.38664(8) 0.53812(9) 0.0356(3) Uani 1 1 d . . . . .
H5A H 0.320604 0.355273 0.585040 0.053 Uiso 1 1 calc R U . . .
H5B H 0.268749 0.422467 0.532777 0.053 Uiso 1 1 calc R U . . .
H5C H 0.424185 0.407960 0.550691 0.053 Uiso 1 1 calc R U . . .
C6 C 0.20569(14) 0.30447(7) 0.44091(10) 0.0361(3) Uani 1 1 d . . . . .
H6A H 0.203978 0.278718 0.386797 0.041(4) Uiso 1 1 calc R . . . .
H6B H 0.129036 0.335266 0.438306 0.038(4) Uiso 1 1 calc R . . . .
H6C H 0.202526 0.272280 0.488986 0.046(5) Uiso 1 1 calc R . . . .
C7 C 0.54321(12) 0.10937(6) 0.30998(8) 0.0238(2) Uani 1 1 d . . . . .
C8 C 0.60515(11) 0.11668(6) 0.40473(8) 0.0210(2) Uani 1 1 d . . . . .
C9 C 0.71501(13) 0.06561(7) 0.43104(9) 0.0309(3) Uani 1 1 d . . . . .
H9A H 0.785507 0.070715 0.393109 0.046 Uiso 1 1 calc R U . . .
H9B H 0.679574 0.018745 0.426192 0.046 Uiso 1 1 calc R U . . .
H9C H 0.750852 0.074412 0.490790 0.046 Uiso 1 1 calc R U . . .
C10 C 0.50079(14) 0.11304(7) 0.46892(9) 0.0333(3) Uani 1 1 d . . . . .
H10A H 0.540554 0.127205 0.526105 0.050 Uiso 1 1 calc R U . . .
H10B H 0.468009 0.065784 0.471703 0.050 Uiso 1 1 calc R U . . .
H10C H 0.427090 0.143805 0.449965 0.050 Uiso 1 1 calc R U . . .
C11 C 0.43716(14) 0.05435(7) 0.29662(10) 0.0384(3) Uani 1 1 d . . . . .
H11A H 0.363931 0.065834 0.330309 0.058 Uiso 1 1 calc R U . . .
H11B H 0.474699 0.009790 0.315569 0.058 Uiso 1 1 calc R U . . .
H11C H 0.404381 0.051886 0.235365 0.058 Uiso 1 1 calc R U . . .
C12 C 0.64837(14) 0.09780(7) 0.24718(9) 0.0332(3) Uani 1 1 d . . . . .
H12A H 0.607111 0.101707 0.187752 0.050 Uiso 1 1 calc R U . . .
H12B H 0.686806 0.051836 0.256311 0.050 Uiso 1 1 calc R U . . .
H12C H 0.718164 0.132491 0.257478 0.050 Uiso 1 1 calc R U . . .
C13 C 0.90112(13) 0.30826(7) 0.18354(7) 0.0267(3) Uani 1 1 d . . . . .
H13A H 0.903415 0.343703 0.138160 0.032 Uiso 1 1 calc R U . . .
H13B H 0.815011 0.284136 0.174496 0.032 Uiso 1 1 calc R U . . .
C14 C 1.01168(13) 0.25803(7) 0.17802(8) 0.0272(3) Uani 1 1 d . . . . .
H14A H 1.011246 0.240914 0.118210 0.033 Uiso 1 1 calc R U . . .
H14B H 1.097808 0.280633 0.194761 0.033 Uiso 1 1 calc R U . . .
C15 C 1.09277(12) 0.15114(7) 0.23207(8) 0.0276(3) Uani 1 1 d . . . . .
H15A H 1.181205 0.171596 0.247731 0.033 Uiso 1 1 calc R U . . .
H15B H 1.090330 0.132065 0.173078 0.033 Uiso 1 1 calc R U . . .
C16 C 1.06786(12) 0.09525(7) 0.29438(8) 0.0262(3) Uani 1 1 d . . . . .
H16A H 0.976623 0.077439 0.281921 0.031 Uiso 1 1 calc R U . . .
H16B H 1.130467 0.056801 0.289390 0.031 Uiso 1 1 calc R U . . .
C17 C 1.09495(13) 0.07249(7) 0.44399(8) 0.0269(3) Uani 1 1 d . . . . .
H17A H 1.171840 0.042234 0.438073 0.032 Uiso 1 1 calc R U . . .
H17B H 1.013939 0.043880 0.439029 0.032 Uiso 1 1 calc R U . . .
C18 C 1.11108(12) 0.10829(7) 0.52955(8) 0.0265(3) Uani 1 1 d . . . . .
H18A H 1.120990 0.073989 0.576675 0.032 Uiso 1 1 calc R U . . .
H18B H 1.191333 0.137464 0.533949 0.032 Uiso 1 1 calc R U . . .
C19 C 1.00057(13) 0.18064(8) 0.61987(8) 0.0298(3) Uani 1 1 d . . . . .
H19A H 1.085219 0.205402 0.633739 0.036 Uiso 1 1 calc R U . . .
H19B H 0.993342 0.144905 0.664345 0.036 Uiso 1 1 calc R U . . .
C20 C 0.88752(13) 0.22979(7) 0.61937(8) 0.0280(3) Uani 1 1 d . . . . .
H20A H 0.803547 0.206174 0.599543 0.034 Uiso 1 1 calc R U . . .
H20B H 0.881174 0.247562 0.678282 0.034 Uiso 1 1 calc R U . . .
C21 C 0.81823(13) 0.33938(7) 0.56981(8) 0.0307(3) Uani 1 1 d . . . . .
H21A H 0.825362 0.356417 0.629925 0.037 Uiso 1 1 calc R U . . .
H21B H 0.726904 0.322497 0.554505 0.037 Uiso 1 1 calc R U . . .
C22 C 0.84822(14) 0.39633(7) 0.51014(8) 0.0313(3) Uani 1 1 d . . . . .
H22A H 0.791207 0.436566 0.518443 0.038 Uiso 1 1 calc R U . . .
H22B H 0.941796 0.410674 0.522151 0.038 Uiso 1 1 calc R U . . .
C23 C 0.84048(13) 0.42277(6) 0.36143(8) 0.0277(3) Uani 1 1 d . . . . .
H23A H 0.931530 0.441469 0.369522 0.033 Uiso 1 1 calc R U . . .
H23B H 0.777538 0.461012 0.366748 0.033 Uiso 1 1 calc R U . . .
C24 C 0.81503(12) 0.38985(6) 0.27457(8) 0.0261(3) Uani 1 1 d . . . . .
H24A H 0.726921 0.367607 0.268581 0.031 Uiso 1 1 calc R U . . .
H24B H 0.816527 0.425060 0.228835 0.031 Uiso 1 1 calc R U . . .
B1 B 0.48038(13) 0.29011(7) 0.37661(9) 0.0224(3) Uani 1 1 d . . . . .
B2 B 0.57660(13) 0.22642(7) 0.33933(8) 0.0205(3) Uani 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 O4 2.6187(8) . ?
K1 O5 2.8974(9) . ?
K1 O6 2.8366(8) . ?
K1 O7 2.9089(9) . ?
K1 O8 2.8679(8) . ?
K1 O9 2.7977(9) . ?
K1 O10 2.8353(9) . ?
K1 C6 3.4491(14) 1_655 ?
K1 C20 3.5193(12) . ?
K1 B2 3.2680(13) . ?
O1 C1 1.4474(14) . ?
O1 B1 1.3961(16) . ?
O2 C2 1.4543(14) . ?
O2 B1 1.3913(16) . ?
O3 C7 1.4159(14) . ?
O3 B2 1.5026(15) . ?
O4 C8 1.4218(14) . ?
O4 B2 1.5085(15) . ?
O5 C13 1.4238(15) . ?
O5 C24 1.4241(14) . ?
O6 C14 1.4266(15) . ?
O6 C15 1.4225(14) . ?
O7 C16 1.4200(14) . ?
O7 C17 1.4187(14) . ?
O8 C18 1.4147(14) . ?
O8 C19 1.4274(15) . ?
O9 C20 1.4308(15) . ?
O9 C21 1.4165(15) . ?
O10 C22 1.4171(15) . ?
O10 C23 1.4200(15) . ?
C1 C2 1.5501(17) . ?
C1 C3 1.5250(17) . ?
C1 C4 1.5128(17) . ?
C2 C5 1.5161(18) . ?
C2 C6 1.5267(18) . ?
C7 C8 1.5518(17) . ?
C7 C11 1.5176(17) . ?
C7 C12 1.5388(18) . ?
C8 C9 1.5187(16) . ?
C8 C10 1.5333(17) . ?
C13 C14 1.4980(18) . ?
C15 C16 1.4968(18) . ?
C17 C18 1.4991(18) . ?
C19 C20 1.4938(18) . ?
C21 C22 1.4982(19) . ?
C23 C24 1.4966(18) . ?
B1 B2 1.7163(19) . ?

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
O4 K1 O5 116.16(3) . . ?
O4 K1 O6 113.19(3) . . ?
O4 K1 O7 111.26(3) . . ?
O4 K1 O8 89.93(3) . . ?
O4 K1 O9 91.29(3) . . ?
O4 K1 O10 94.60(3) . . ?
O4 K1 C6 163.56(3) . 1_655 ?
O4 K1 C20 78.70(3) . . ?
O4 K1 B2 26.92(3) . . ?
O5 K1 O7 111.88(2) . . ?
O5 K1 C6 74.45(3) . 1_655 ?
O5 K1 C20 135.44(3) . . ?
O5 K1 B2 89.25(3) . . ?
O6 K1 O5 59.54(2) . . ?
O6 K1 O7 58.21(2) . . ?
O6 K1 O8 115.17(3) . . ?
O6 K1 C6 82.83(3) . 1_655 ?
O6 K1 C20 156.31(3) . . ?
O6 K1 B2 100.84(3) . . ?
O7 K1 C6 73.22(3) . 1_655 ?
O7 K1 C20 98.78(3) . . ?
O7 K1 B2 126.60(3) . . ?
O8 K1 O5 153.66(3) . . ?
O8 K1 O7 56.96(2) . . ?
O8 K1 C6 79.31(3) . 1_655 ?
O8 K1 C20 42.20(3) . . ?
O8 K1 B2 116.76(3) . . ?
O9 K1 O5 112.84(3) . . ?
O9 K1 O6 155.40(3) . . ?
O9 K1 O7 111.89(3) . . ?
O9 K1 O8 59.98(3) . . ?
O9 K1 O10 59.53(3) . . ?
O9 K1 C6 72.59(3) . 1_655 ?
O9 K1 C20 22.71(3) . . ?
O9 K1 B2 102.44(3) . . ?
O10 K1 O5 58.31(2) . . ?
O10 K1 O6 117.84(3) . . ?
O10 K1 O7 153.41(3) . . ?
O10 K1 O8 119.41(3) . . ?
O10 K1 C6 80.21(3) . 1_655 ?
O10 K1 C20 79.73(3) . . ?
O10 K1 B2 79.60(3) . . ?
C6 K1 C20 85.00(3) 1_655 . ?
B2 K1 C6 158.73(3) . 1_655 ?
B2 K1 C20 97.87(3) . . ?
B1 O1 C1 108.79(9) . . ?
B1 O2 C2 108.16(9) . . ?
C7 O3 B2 106.56(9) . . ?
C8 O4 K1 133.33(6) . . ?
C8 O4 B2 107.95(8) . . ?
B2 O4 K1 101.29(6) . . ?
C13 O5 K1 107.98(7) . . ?
C13 O5 C24 111.71(9) . . ?
C24 O5 K1 108.86(6) . . ?
C14 O6 K1 117.61(7) . . ?
C15 O6 K1 119.48(7) . . ?
C15 O6 C14 111.83(9) . . ?
C16 O7 K1 109.93(7) . . ?
C17 O7 K1 116.74(7) . . ?
C17 O7 C16 112.70(9) . . ?
C18 O8 K1 119.49(7) . . ?
C18 O8 C19 112.00(9) . . ?
C19 O8 K1 115.53(7) . . ?
C20 O9 K1 108.28(7) . . ?
C21 O9 K1 111.88(7) . . ?
C21 O9 C20 111.26(9) . . ?
C22 O10 K1 117.03(7) . . ?
C22 O10 C23 113.24(10) . . ?
C23 O10 K1 119.87(7) . . ?
O1 C1 C2 101.84(9) . . ?
O1 C1 C3 106.57(10) . . ?
O1 C1 C4 109.27(10) . . ?
C3 C1 C2 113.40(10) . . ?
C4 C1 C2 115.60(11) . . ?
C4 C1 C3 109.47(11) . . ?
O2 C2 C1 101.92(9) . . ?
O2 C2 C5 109.38(10) . . ?
O2 C2 C6 107.02(10) . . ?
C5 C2 C1 115.03(11) . . ?
C5 C2 C6 110.02(11) . . ?
C6 C2 C1 112.85(11) . . ?
C2 C6 K1 170.36(9) . 1_455 ?
O3 C7 C8 102.37(9) . . ?
O3 C7 C11 109.26(10) . . ?
O3 C7 C12 108.62(10) . . ?
C11 C7 C8 114.06(11) . . ?
C11 C7 C12 109.84(11) . . ?
C12 C7 C8 112.31(10) . . ?
O4 C8 C7 102.68(9) . . ?
O4 C8 C9 109.50(9) . . ?
O4 C8 C10 108.41(10) . . ?
C9 C8 C7 114.33(10) . . ?
C9 C8 C10 109.39(10) . . ?
C10 C8 C7 112.19(10) . . ?
O5 C13 C14 109.09(10) . . ?
O6 C14 C13 108.20(9) . . ?
O6 C15 C16 108.56(10) . . ?
O7 C16 C15 107.81(10) . . ?
O7 C17 C18 107.87(10) . . ?
O8 C18 C17 108.63(10) . . ?
O8 C19 C20 108.98(10) . . ?
O9 C20 K1 49.01(5) . . ?
O9 C20 C19 108.39(10) . . ?
C19 C20 K1 85.50(7) . . ?
O9 C21 C22 108.72(10) . . ?
O10 C22 C21 107.98(11) . . ?
O10 C23 C24 107.81(10) . . ?
O5 C24 C23 108.38(10) . . ?
O1 B1 B2 122.19(10) . . ?
O2 B1 O1 109.39(11) . . ?
O2 B1 B2 128.32(11) . . ?
O3 B2 K1 134.69(7) . . ?
O3 B2 O4 103.84(9) . . ?
O3 B2 B1 107.32(9) . . ?
O4 B2 K1 51.80(5) . . ?
O4 B2 B1 116.55(10) . . ?
B1 B2 K1 117.69(7) . . ?

