# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scc
_database_code_depnum_ccdc_archive 'CCDC 2059985'
loop_
_audit_author_name
_audit_author_address
'C. C. Shu'
;Nankai University, Tianjin,  China
China
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_audit_creation_date             2021-01-30
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 Cr O5, 2(C18 H36 K N2 O6), C2 H8 N2'
_chemical_formula_sum            'C43 H80 Cr K2 N6 O17'
_chemical_formula_weight         1083.33
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.9523(3)
_cell_length_b                   11.6300(4)
_cell_length_c                   12.6749(4)
_cell_angle_alpha                63.886(3)
_cell_angle_beta                 66.660(3)
_cell_angle_gamma                86.853(2)
_cell_volume                     1316.98(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9053
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      73.0880
_cell_measurement_theta_min      4.2670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11491
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.998
_diffrn_reflns_theta_max         66.998
_diffrn_reflns_theta_min         4.270
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  58.00   0.50    0.50    --    0.00  77.00  90.00   54
  2  ω     -8.00  35.00   0.50    0.50    --    0.00 -57.00  30.00   86
  3  ω     44.00  87.00   0.50    0.50    --    0.00  38.00  30.00   86
  4  ω    -40.00   9.00   0.50    0.50    --    0.00  77.00  90.00   98
  5  ω    -44.00   7.00   0.50    0.50    --    0.00  38.00  30.00  102
  6  ω    -86.00 -26.00   0.50    0.50    --    0.00 -57.00  30.00  120
  7  ω     79.00 105.00   0.50    0.64    --   98.20  45.00  90.00   52
  8  ω     92.00 139.00   0.50    0.64    --   98.20 -45.00  90.00   94
  9  ω     50.00  76.00   0.50    0.64    --   98.20 -82.00 -60.00   52
 10  ω     50.00 141.00   0.50    0.64    --   98.20 -82.00-180.00  182
 11  ω     97.00 124.00   0.50    0.64    --   98.20 -82.00-120.00   54
 12  ω    125.00 188.00   0.50    0.64    --   98.20  82.00 150.00  126
 13  ω    149.00 184.00   0.50    0.64    --   98.20  82.00  30.00   70
 14  ω      9.00 128.00   0.50    0.64    --   98.20 -61.00  90.00  238
 15  ω     37.00  82.00   0.50    0.64    --   98.20 -45.00  90.00   90
 16  ω     14.00  39.00   0.50    0.64    --   98.20  15.00 -30.00   50
 17  ω     83.00 143.00   0.50    0.64    --   98.20  82.00  30.00  120
 18  ω     22.00  48.00   0.50    0.64    --   98.20 -77.00-120.00   52
 19  ω     64.00 184.00   0.50    0.64    --   98.20  15.00 -30.00  240
 20  ω     35.00 108.00   0.50    0.64    --   98.20 -82.00   0.00  146
 21  ω    114.00 140.00   0.50    0.64    --   98.20 -82.00 -60.00   52
 22  ω     61.00  86.00   0.50    0.64    --   98.20 -82.00-120.00   50
 23  ω     10.00 127.00   0.50    0.64    --   98.20 -82.00  90.00  234
 24  ω     67.00 105.00   0.50    0.64    --   98.20 -82.00 -90.00   76
 25  ω     15.00 149.00   0.50    0.64    --   98.20 -30.00-150.00  268
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0660478000
_diffrn_orient_matrix_UB_12      0.1288314000
_diffrn_orient_matrix_UB_13      -0.0259326000
_diffrn_orient_matrix_UB_21      -0.1400117000
_diffrn_orient_matrix_UB_22      0.0381239000
_diffrn_orient_matrix_UB_23      0.0534075000
_diffrn_orient_matrix_UB_31      -0.0026932000
_diffrn_orient_matrix_UB_32      -0.0646441000
_diffrn_orient_matrix_UB_33      0.1364131000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5710
_reflns_number_total             6070
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.273(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         6070
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0886P)²+0.7919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1362
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.727(10)
 0.273(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C11(H11A,H11B), C41(H41A,H41B), C31(H31A,H31B), C35(H35A,
 H35B), C26(H26A,H26B), C32(H32A,H32B), C19(H19A,H19B), C21(H21A,H21B),
 C15(H15A,H15B), C7(H7A,H7B), C20(H20A,H20B), C33(H33A,H33B), C39(H39A,H39B),
 C27(H27A,H27B), C10(H10A,H10B), C29(H29A,H29B), C28(H28A,H28B), C37(H37A,H37B),
  C24(H24A,H24B), C25(H25A,H25B), C14(H14A,H14B), C9(H9A,H9B), C18(H18A,H18B),
 C23(H23A,H23B), C36(H36A,H36B), C17(H17A,H17B), C30(H30A,H30B), C40(H40A,H40B),
  C13(H13A,H13B), C8(H8A,H8B), C42(H42A,H42B), C6(H6A,H6B), C34(H34A,H34B),
 C22(H22A,H22B), C16(H16A,H16B), C12(H12A,H12B), C43(H43A,H43B)
3.b X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N6(H6C,H6D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr01 Cr 0.17760(9) 0.50727(9) 0.58570(10) 0.0181(2) Uani 1 1 d . . . . .
K002 K 0.50909(11) 0.84402(10) 0.83008(11) 0.0163(3) Uani 1 1 d . . . . .
K003 K 0.58632(11) 0.16365(10) 0.17344(11) 0.0163(3) Uani 1 1 d . . . . .
O7 O 0.7388(4) 0.1545(4) -0.0683(4) 0.0184(9) Uani 1 1 d . . . . .
O16 O 0.3569(4) 0.8515(4) 1.0695(4) 0.0203(9) Uani 1 1 d . . . . .
O17 O 0.6220(4) 0.8011(4) 1.0086(4) 0.0202(9) Uani 1 1 d . . . . .
O13 O 0.6405(4) 0.6707(4) 0.7346(4) 0.0220(9) Uani 1 1 d . . . . .
O10 O 0.4117(4) -0.0603(4) 0.3838(4) 0.0203(9) Uani 1 1 d . . . . .
O14 O 0.4022(4) 1.0365(4) 0.6665(4) 0.0211(9) Uani 1 1 d . . . . .
O6 O 0.4746(4) 0.2137(4) -0.0055(4) 0.0200(9) Uani 1 1 d . . . . .
O12 O 0.3602(4) 0.6204(4) 0.8804(4) 0.0244(10) Uani 1 1 d . . . . .
O1 O 0.0693(5) 0.7334(4) 0.4279(4) 0.0272(10) Uani 1 1 d . . . . .
O15 O 0.6750(4) 1.0768(4) 0.6215(4) 0.0222(9) Uani 1 1 d . . . . .
O11 O 0.6859(4) -0.0394(4) 0.3374(4) 0.0209(9) Uani 1 1 d . . . . .
O9 O 0.7486(4) 0.3765(4) 0.1229(4) 0.0222(9) Uani 1 1 d . . . . .
O8 O 0.4691(4) 0.3491(4) 0.2518(4) 0.0223(9) Uani 1 1 d . . . . .
O4 O 0.0247(5) 0.5861(4) 0.7940(5) 0.0312(10) Uani 1 1 d . . . . .
O3 O 0.4721(4) 0.5938(4) 0.4110(4) 0.0300(10) Uani 1 1 d . . . . .
N4 N 0.8003(5) 0.8592(5) 0.7425(5) 0.0179(10) Uani 1 1 d . . . . .
O2 O 0.0440(5) 0.3049(5) 0.5628(4) 0.0298(11) Uani 1 1 d . . . . .
N3 N 0.2158(5) 0.8316(5) 0.9175(5) 0.0185(11) Uani 1 1 d . . . . .
N2 N 0.8804(5) 0.1599(5) 0.0883(5) 0.0190(11) Uani 1 1 d . . . . .
O5 O 0.2763(5) 0.3119(4) 0.7776(5) 0.0313(11) Uani 1 1 d . . . . .
N1 N 0.2930(5) 0.1640(5) 0.2608(5) 0.0188(11) Uani 1 1 d . . . . .
C38 C 0.4049(6) 0.7878(5) 1.1668(6) 0.0189(12) Uani 1 1 d . . . . .
H38A H 0.388719 0.694937 1.198977 0.023 Uiso 1 1 calc R . . . .
H38B H 0.357077 0.807413 1.238362 0.023 Uiso 1 1 calc R . . . .
C11 C 0.9288(6) 0.1194(6) -0.0141(6) 0.0198(13) Uani 1 1 d . . . . .
H11A H 0.900428 0.027143 0.024969 0.024 Uiso 1 1 calc R . . . .
H11B H 1.026298 0.133787 -0.052419 0.024 Uiso 1 1 calc R . . . .
C4 C 0.0839(6) 0.5553(6) 0.7127(6) 0.0207(12) Uani 1 1 d . . . . .
C41 C 0.8328(6) 0.7922(6) 0.8550(6) 0.0188(12) Uani 1 1 d . . . . .
H41A H 0.929265 0.808446 0.826396 0.023 Uiso 1 1 calc R . . . .
H41B H 0.807591 0.699733 0.891100 0.023 Uiso 1 1 calc R . . . .
C31 C 0.2657(6) 1.0508(6) 0.7264(6) 0.0221(13) Uani 1 1 d . . . . .
H31A H 0.233839 1.103732 0.661099 0.026 Uiso 1 1 calc R . . . .
H31B H 0.257524 1.093047 0.779485 0.026 Uiso 1 1 calc R . . . .
C35 C 0.8619(6) 0.9958(6) 0.6697(6) 0.0231(14) Uani 1 1 d . . . . .
H35A H 0.958707 0.999785 0.630838 0.028 Uiso 1 1 calc R . . . .
H35B H 0.841183 1.031868 0.729815 0.028 Uiso 1 1 calc R . . . .
C26 C 0.4269(6) 0.5581(6) 0.8027(6) 0.0205(13) Uani 1 1 d . . . . .
H26A H 0.431400 0.608550 0.716243 0.025 Uiso 1 1 calc R . . . .
H26B H 0.377446 0.473130 0.839394 0.025 Uiso 1 1 calc R . . . .
C32 C 0.4846(6) 1.1616(6) 0.5835(6) 0.0227(13) Uani 1 1 d . . . . .
H32A H 0.477506 1.207302 0.633297 0.027 Uiso 1 1 calc R . . . .
H32B H 0.453906 1.212642 0.516768 0.027 Uiso 1 1 calc R . . . .
C19 C 0.2724(6) -0.0513(6) 0.4443(6) 0.0227(14) Uani 1 1 d . . . . .
H19A H 0.260509 -0.012155 0.500623 0.027 Uiso 1 1 calc R . . . .
H19B H 0.220546 -0.137255 0.496300 0.027 Uiso 1 1 calc R . . . .
C21 C 0.5992(6) -0.1614(6) 0.4157(6) 0.0216(13) Uani 1 1 d . . . . .
H21A H 0.629001 -0.218066 0.481305 0.026 Uiso 1 1 calc R . . . .
H21B H 0.603485 -0.202333 0.362411 0.026 Uiso 1 1 calc R . . . .
C15 C 0.6869(7) 0.4508(6) 0.1885(6) 0.0224(13) Uani 1 1 d . . . . .
H15A H 0.742822 0.533682 0.146249 0.027 Uiso 1 1 calc R . . . .
H15B H 0.678289 0.406001 0.276743 0.027 Uiso 1 1 calc R . . . .
C7 C 0.3322(6) 0.1779(6) 0.0467(6) 0.0219(13) Uani 1 1 d . . . . .
H7A H 0.310514 0.084573 0.085887 0.026 Uiso 1 1 calc R . . . .
H7B H 0.301375 0.216438 -0.021764 0.026 Uiso 1 1 calc R . . . .
C5 C 0.2371(6) 0.3859(6) 0.7021(6) 0.0223(14) Uani 1 1 d . . . . .
C20 C 0.4572(6) -0.1416(6) 0.4790(6) 0.0212(13) Uani 1 1 d . . . . .
H20A H 0.399519 -0.224538 0.532828 0.025 Uiso 1 1 calc R . . . .
H20B H 0.452550 -0.102368 0.533803 0.025 Uiso 1 1 calc R . . . .
C33 C 0.6274(7) 1.1434(6) 0.5231(6) 0.0257(14) Uani 1 1 d . . . . .
H33A H 0.633625 1.093724 0.477006 0.031 Uiso 1 1 calc R . . . .
H33B H 0.682547 1.226974 0.461720 0.031 Uiso 1 1 calc R . . . .
C39 C 0.5529(6) 0.8315(6) 1.1128(6) 0.0208(13) Uani 1 1 d . . . . .
H39A H 0.569339 0.924078 1.082414 0.025 Uiso 1 1 calc R . . . .
H39B H 0.585481 0.788277 1.179614 0.025 Uiso 1 1 calc R . . . .
C27 C 0.5662(6) 0.5456(6) 0.7972(6) 0.0238(14) Uani 1 1 d . . . . .
H27A H 0.561661 0.499042 0.884010 0.029 Uiso 1 1 calc R . . . .
H27B H 0.610521 0.497345 0.750229 0.029 Uiso 1 1 calc R . . . .
C10 C 0.8818(6) 0.1870(6) -0.1203(6) 0.0217(13) Uani 1 1 d . . . . .
H10A H 0.905550 0.279907 -0.158226 0.026 Uiso 1 1 calc R . . . .
H10B H 0.925393 0.160486 -0.187518 0.026 Uiso 1 1 calc R . . . .
C29 C 0.8503(6) 0.7952(6) 0.6590(6) 0.0218(13) Uani 1 1 d . . . . .
H29A H 0.944814 0.789653 0.639335 0.026 Uiso 1 1 calc R . . . .
H29B H 0.842802 0.848526 0.578230 0.026 Uiso 1 1 calc R . . . .
C28 C 0.7769(6) 0.6612(6) 0.7171(6) 0.0215(13) Uani 1 1 d . . . . .
H28A H 0.818966 0.622110 0.660241 0.026 Uiso 1 1 calc R . . . .
H28B H 0.780585 0.607197 0.799517 0.026 Uiso 1 1 calc R . . . .
C37 C 0.2152(6) 0.8121(6) 1.1228(6) 0.0233(13) Uani 1 1 d . . . . .
H37A H 0.169189 0.837575 1.190406 0.028 Uiso 1 1 calc R . . . .
H37B H 0.196552 0.718638 1.160684 0.028 Uiso 1 1 calc R . . . .
C24 C 0.1558(6) 0.6971(6) 0.9689(6) 0.0234(14) Uani 1 1 d . . . . .
H24A H 0.063375 0.696934 0.978489 0.028 Uiso 1 1 calc R . . . .
H24B H 0.154283 0.646612 1.054107 0.028 Uiso 1 1 calc R . . . .
C25 C 0.2283(6) 0.6322(6) 0.8861(7) 0.0254(14) Uani 1 1 d . . . . .
H25A H 0.179403 0.547093 0.922216 0.030 Uiso 1 1 calc R . . . .
H25B H 0.232763 0.682867 0.799747 0.030 Uiso 1 1 calc R . . . .
C14 C 0.5518(7) 0.4720(5) 0.1884(6) 0.0230(13) Uani 1 1 d . . . . .
H14A H 0.510572 0.523102 0.233008 0.028 Uiso 1 1 calc R . . . .
H14B H 0.560277 0.519062 0.100246 0.028 Uiso 1 1 calc R . . . .
C9 C 0.6913(7) 0.2285(6) -0.1642(6) 0.0250(14) Uani 1 1 d . . . . .
H9A H 0.738490 0.215296 -0.240041 0.030 Uiso 1 1 calc R . . . .
H9B H 0.708918 0.319717 -0.189481 0.030 Uiso 1 1 calc R . . . .
N5 N 0.6871(7) 0.4368(6) 0.5079(8) 0.056(2) Uani 1 1 d . . . . .
H5A H 0.687998 0.416044 0.450368 0.067 Uiso 1 1 calc R . . . .
H5B H 0.623173 0.401649 0.584214 0.067 Uiso 1 1 calc R . . . .
C18 C 0.2234(6) 0.0292(6) 0.3426(6) 0.0210(13) Uani 1 1 d . . . . .
H18A H 0.235007 -0.011658 0.287728 0.025 Uiso 1 1 calc R . . . .
H18B H 0.127954 0.030766 0.384502 0.025 Uiso 1 1 calc R . . . .
C23 C 0.9106(6) 0.0704(6) 0.1972(6) 0.0240(14) Uani 1 1 d . . . . .
H23A H 0.902567 0.111160 0.251540 0.029 Uiso 1 1 calc R . . . .
H23B H 1.003184 0.055730 0.163738 0.029 Uiso 1 1 calc R . . . .
C36 C 0.1649(6) 0.8736(6) 1.0193(6) 0.0225(13) Uani 1 1 d . . . . .
H36A H 0.067562 0.855031 1.059423 0.027 Uiso 1 1 calc R . . . .
H36B H 0.189148 0.966641 0.979285 0.027 Uiso 1 1 calc R . . . .
C17 C 0.9477(6) 0.2921(6) 0.0346(6) 0.0209(13) Uani 1 1 d . . . . .
H17A H 0.949182 0.343513 -0.050511 0.025 Uiso 1 1 calc R . . . .
H17B H 1.040114 0.288143 0.024606 0.025 Uiso 1 1 calc R . . . .
C30 C 0.1825(6) 0.9174(6) 0.8092(6) 0.0240(14) Uani 1 1 d . . . . .
H30A H 0.088368 0.927262 0.843486 0.029 Uiso 1 1 calc R . . . .
H30B H 0.194342 0.875995 0.754668 0.029 Uiso 1 1 calc R . . . .
C1 C 0.1141(6) 0.6449(6) 0.4837(6) 0.0199(12) Uani 1 1 d . . . . .
C40 C 0.7637(6) 0.8331(6) 0.9597(6) 0.0211(13) Uani 1 1 d . . . . .
H40A H 0.792908 0.789240 1.028814 0.025 Uiso 1 1 calc R . . . .
H40B H 0.787069 0.925642 0.924880 0.025 Uiso 1 1 calc R . . . .
C3 C 0.3549(7) 0.5621(6) 0.4764(6) 0.0242(14) Uani 1 1 d . . . . .
C13 C 0.3326(7) 0.3685(6) 0.2707(7) 0.0253(14) Uani 1 1 d . . . . .
H13A H 0.328667 0.421888 0.188277 0.030 Uiso 1 1 calc R . . . .
H13B H 0.298029 0.412002 0.324464 0.030 Uiso 1 1 calc R . . . .
C8 C 0.5428(7) 0.1885(6) -0.1129(6) 0.0239(14) Uani 1 1 d . . . . .
H8A H 0.511410 0.236746 -0.179724 0.029 Uiso 1 1 calc R . . . .
H8B H 0.524549 0.097073 -0.086655 0.029 Uiso 1 1 calc R . . . .
C2 C 0.0960(6) 0.3835(6) 0.5699(6) 0.0233(13) Uani 1 1 d . . . . .
C42 C 0.7935(7) 0.5312(6) 0.4763(7) 0.0273(14) Uani 1 1 d . . . . .
H42A H 0.838683 0.491951 0.533160 0.033 Uiso 1 1 calc R . . . .
H42B H 0.755143 0.603490 0.489406 0.033 Uiso 1 1 calc R . . . .
C6 C 0.2636(6) 0.2247(6) 0.1466(6) 0.0247(14) Uani 1 1 d . . . . .
H6A H 0.289977 0.317480 0.106452 0.030 Uiso 1 1 calc R . . . .
H6B H 0.167212 0.209231 0.174313 0.030 Uiso 1 1 calc R . . . .
C34 C 0.8170(6) 1.0788(6) 0.5653(6) 0.0251(14) Uani 1 1 d . . . . .
H34A H 0.862280 1.166910 0.521487 0.030 Uiso 1 1 calc R . . . .
H34B H 0.840217 1.046256 0.502277 0.030 Uiso 1 1 calc R . . . .
C22 C 0.8211(6) -0.0590(6) 0.2796(6) 0.0228(13) Uani 1 1 d . . . . .
H22A H 0.827037 -0.100880 0.226735 0.027 Uiso 1 1 calc R . . . .
H22B H 0.850127 -0.114479 0.346249 0.027 Uiso 1 1 calc R . . . .
C16 C 0.8804(6) 0.3593(6) 0.1177(7) 0.0247(14) Uani 1 1 d . . . . .
H16A H 0.875269 0.307435 0.204116 0.030 Uiso 1 1 calc R . . . .
H16B H 0.932769 0.442716 0.081277 0.030 Uiso 1 1 calc R . . . .
C12 C 0.2490(6) 0.2372(6) 0.3356(6) 0.0254(14) Uani 1 1 d . . . . .
H12A H 0.252215 0.186403 0.418854 0.030 Uiso 1 1 calc R . . . .
H12B H 0.156268 0.249284 0.351214 0.030 Uiso 1 1 calc R . . . .
C43 C 0.8938(8) 0.5793(7) 0.3380(7) 0.0334(16) Uani 1 1 d . . . . .
H43A H 0.846380 0.611975 0.282564 0.040 Uiso 1 1 calc R . . . .
H43B H 0.955824 0.651020 0.315921 0.040 Uiso 1 1 calc R . . . .
N6 N 0.9699(9) 0.4823(8) 0.3120(8) 0.066(3) Uani 1 1 d . . . . .
H6C H 0.955752 0.405018 0.373060 0.079 Uiso 1 1 calc R . . . .
H6D H 1.029296 0.501863 0.235356 0.079 Uiso 1 1 calc R . . . .


_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
Cr01 C4 1.838(6) . ?
Cr01 C5 1.850(7) . ?
Cr01 C1 1.867(6) . ?
Cr01 C3 1.823(7) . ?
Cr01 C2 1.857(6) . ?
K002 O16 2.864(4) . ?
K002 O17 2.839(5) . ?
K002 O13 2.836(4) . ?
K002 O14 2.869(5) . ?
K002 O12 2.830(4) . ?
K002 O15 2.838(4) . ?
K002 N4 2.918(5) . ?
K002 N3 2.942(5) . ?
K003 O7 2.899(4) . ?
K003 O10 2.818(4) . ?
K003 O6 2.817(4) . ?
K003 O11 2.877(5) . ?
K003 O9 2.807(4) . ?
K003 O8 2.803(4) . ?
K003 N2 2.969(5) . ?
K003 N1 2.955(5) . ?
O7 C10 1.434(7) . ?
O7 C9 1.422(8) . ?
O16 C38 1.420(8) . ?
O16 C37 1.431(7) . ?
O17 C39 1.426(7) . ?
O17 C40 1.424(7) . ?
O13 C27 1.418(7) . ?
O13 C28 1.426(7) . ?
O10 C19 1.433(7) . ?
O10 C20 1.421(8) . ?
O14 C31 1.423(7) . ?
O14 C32 1.442(7) . ?
O6 C7 1.433(8) . ?
O6 C8 1.421(7) . ?
O12 C26 1.424(7) . ?
O12 C25 1.420(8) . ?
O1 C1 1.174(8) . ?
O15 C33 1.431(8) . ?
O15 C34 1.428(7) . ?
O11 C21 1.436(7) . ?
O11 C22 1.425(7) . ?
O9 C15 1.421(7) . ?
O9 C16 1.426(8) . ?
O8 C14 1.437(7) . ?
O8 C13 1.439(8) . ?
O4 C4 1.175(7) . ?
O3 C3 1.188(8) . ?
N4 C41 1.470(8) . ?
N4 C35 1.471(7) . ?
N4 C29 1.471(7) . ?
O2 C2 1.157(7) . ?
N3 C24 1.476(7) . ?
N3 C36 1.473(7) . ?
N3 C30 1.471(8) . ?
N2 C11 1.468(7) . ?
N2 C23 1.469(8) . ?
N2 C17 1.475(7) . ?
O5 C5 1.183(8) . ?
N1 C18 1.478(7) . ?
N1 C6 1.464(9) . ?
N1 C12 1.470(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.503(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.506(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C40 1.511(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C30 1.518(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.504(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.502(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.495(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.502(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.500(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.487(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.508(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.508(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.496(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.508(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.504(9) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N5 C42 1.451(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.511(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.519(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.515(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.506(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 N6 1.443(10) . ?
N6 H6C 0.8600 . ?
N6 H6D 0.8600 . ?

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
C4 Cr01 C5 86.7(3) . . ?
C4 Cr01 C1 84.8(3) . . ?
C4 Cr01 C2 120.1(3) . . ?
C5 Cr01 C1 170.6(3) . . ?
C5 Cr01 C2 93.6(3) . . ?
C3 Cr01 C4 125.2(3) . . ?
C3 Cr01 C5 85.8(3) . . ?
C3 Cr01 C1 95.8(3) . . ?
C3 Cr01 C2 114.5(3) . . ?
C2 Cr01 C1 94.2(3) . . ?
O16 K002 O14 100.40(12) . . ?
O16 K002 N4 117.89(14) . . ?
O16 K002 N3 61.97(13) . . ?
O17 K002 O16 58.69(12) . . ?
O17 K002 O14 142.44(12) . . ?
O17 K002 N4 61.09(13) . . ?
O17 K002 N3 118.93(13) . . ?
O13 K002 O16 140.44(13) . . ?
O13 K002 O17 98.37(13) . . ?
O13 K002 O14 114.35(13) . . ?
O13 K002 O15 97.89(12) . . ?
O13 K002 N4 61.37(13) . . ?
O13 K002 N3 119.14(13) . . ?
O14 K002 N4 118.66(14) . . ?
O14 K002 N3 60.92(14) . . ?
O12 K002 O16 98.31(12) . . ?
O12 K002 O17 114.16(13) . . ?
O12 K002 O13 59.60(12) . . ?
O12 K002 O14 98.66(13) . . ?
O12 K002 O15 140.94(14) . . ?
O12 K002 N4 118.93(13) . . ?
O12 K002 N3 61.64(13) . . ?
O15 K002 O16 116.38(12) . . ?
O15 K002 O17 99.60(13) . . ?
O15 K002 O14 59.57(12) . . ?
O15 K002 N4 60.88(13) . . ?
O15 K002 N3 118.60(14) . . ?
N4 K002 N3 179.40(14) . . ?
O7 K003 N2 61.16(13) . . ?
O7 K003 N1 119.09(14) . . ?
O10 K003 O7 118.04(12) . . ?
O10 K003 O11 59.46(12) . . ?
O10 K003 N2 118.36(14) . . ?
O10 K003 N1 60.91(13) . . ?
O6 K003 O7 58.96(12) . . ?
O6 K003 O10 100.14(13) . . ?
O6 K003 O11 141.29(13) . . ?
O6 K003 N2 118.71(14) . . ?
O6 K003 N1 61.69(13) . . ?
O11 K003 O7 99.52(12) . . ?
O11 K003 N2 60.38(13) . . ?
O11 K003 N1 118.90(13) . . ?
O9 K003 O7 97.10(12) . . ?
O9 K003 O10 140.06(14) . . ?
O9 K003 O6 114.76(13) . . ?
O9 K003 O11 98.58(13) . . ?
O9 K003 N2 61.31(13) . . ?
O9 K003 N1 119.19(13) . . ?
O8 K003 O7 137.09(13) . . ?
O8 K003 O10 99.27(13) . . ?
O8 K003 O6 96.10(13) . . ?
O8 K003 O11 118.28(13) . . ?
O8 K003 O9 59.83(12) . . ?
O8 K003 N2 119.86(13) . . ?
O8 K003 N1 60.50(13) . . ?
N1 K003 N2 179.27(16) . . ?
C10 O7 K003 115.7(3) . . ?
C9 O7 K003 112.4(3) . . ?
C9 O7 C10 110.0(4) . . ?
C38 O16 K002 115.5(3) . . ?
C38 O16 C37 109.6(4) . . ?
C37 O16 K002 115.1(3) . . ?
C39 O17 K002 118.8(4) . . ?
C40 O17 K002 118.1(3) . . ?
C40 O17 C39 111.0(4) . . ?
C27 O13 K002 114.9(3) . . ?
C27 O13 C28 110.2(4) . . ?
C28 O13 K002 117.7(3) . . ?
C19 O10 K003 118.9(3) . . ?
C20 O10 K003 117.9(3) . . ?
C20 O10 C19 109.9(4) . . ?
C31 O14 K002 116.6(3) . . ?
C31 O14 C32 110.3(4) . . ?
C32 O14 K002 115.5(3) . . ?
C7 O6 K003 116.6(3) . . ?
C8 O6 K003 119.7(4) . . ?
C8 O6 C7 111.1(5) . . ?
C26 O12 K002 116.1(3) . . ?
C25 O12 K002 116.4(3) . . ?
C25 O12 C26 109.1(5) . . ?
C33 O15 K002 114.9(3) . . ?
C34 O15 K002 119.4(3) . . ?
C34 O15 C33 110.5(5) . . ?
C21 O11 K003 114.8(3) . . ?
C22 O11 K003 117.3(3) . . ?
C22 O11 C21 109.9(4) . . ?
C15 O9 K003 117.1(3) . . ?
C15 O9 C16 111.2(5) . . ?
C16 O9 K003 117.7(3) . . ?
C14 O8 K003 115.8(3) . . ?
C14 O8 C13 109.7(4) . . ?
C13 O8 K003 120.9(3) . . ?
C41 N4 K002 109.3(3) . . ?
C41 N4 C35 110.2(5) . . ?
C41 N4 C29 109.3(5) . . ?
C35 N4 K002 109.5(4) . . ?
C29 N4 K002 108.6(3) . . ?
C29 N4 C35 109.9(5) . . ?
C24 N3 K002 109.1(4) . . ?
C36 N3 K002 108.0(4) . . ?
C36 N3 C24 110.3(5) . . ?
C30 N3 K002 110.2(3) . . ?
C30 N3 C24 109.5(5) . . ?
C30 N3 C36 109.8(5) . . ?
C11 N2 K003 108.9(4) . . ?
C11 N2 C23 110.0(5) . . ?
C11 N2 C17 108.4(5) . . ?
C23 N2 K003 110.5(3) . . ?
C23 N2 C17 110.3(5) . . ?
C17 N2 K003 108.8(3) . . ?
C18 N1 K003 109.4(3) . . ?
C6 N1 K003 108.2(3) . . ?
C6 N1 C18 109.9(5) . . ?
C6 N1 C12 110.2(5) . . ?
C12 N1 K003 109.5(4) . . ?
C12 N1 C18 109.6(5) . . ?
O16 C38 H38A 109.7 . . ?
O16 C38 H38B 109.7 . . ?
O16 C38 C39 110.0(5) . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
N2 C11 H11A 108.4 . . ?
N2 C11 H11B 108.4 . . ?
N2 C11 C10 115.6(5) . . ?
H11A C11 H11B 107.5 . . ?
C10 C11 H11A 108.4 . . ?
C10 C11 H11B 108.4 . . ?
O4 C4 Cr01 179.6(6) . . ?
N4 C41 H41A 108.8 . . ?
N4 C41 H41B 108.8 . . ?
N4 C41 C40 113.8(5) . . ?
H41A C41 H41B 107.7 . . ?
C40 C41 H41A 108.8 . . ?
C40 C41 H41B 108.8 . . ?
O14 C31 H31A 110.0 . . ?
O14 C31 H31B 110.0 . . ?
O14 C31 C30 108.4(5) . . ?
H31A C31 H31B 108.4 . . ?
C30 C31 H31A 110.0 . . ?
C30 C31 H31B 110.0 . . ?
N4 C35 H35A 108.6 . . ?
N4 C35 H35B 108.6 . . ?
N4 C35 C34 114.7(5) . . ?
H35A C35 H35B 107.6 . . ?
C34 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
O12 C26 H26A 109.9 . . ?
O12 C26 H26B 109.9 . . ?
O12 C26 C27 108.8(5) . . ?
H26A C26 H26B 108.3 . . ?
C27 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
O14 C32 H32A 109.9 . . ?
O14 C32 H32B 109.9 . . ?
O14 C32 C33 109.1(5) . . ?
H32A C32 H32B 108.3 . . ?
C33 C32 H32A 109.9 . . ?
C33 C32 H32B 109.9 . . ?
O10 C19 H19A 109.8 . . ?
O10 C19 H19B 109.8 . . ?
O10 C19 C18 109.5(5) . . ?
H19A C19 H19B 108.2 . . ?
C18 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
O11 C21 H21A 109.6 . . ?
O11 C21 H21B 109.6 . . ?
O11 C21 C20 110.1(5) . . ?
H21A C21 H21B 108.1 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
O9 C15 H15A 109.6 . . ?
O9 C15 H15B 109.6 . . ?
O9 C15 C14 110.3(5) . . ?
H15A C15 H15B 108.1 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
O6 C7 H7A 109.9 . . ?
O6 C7 H7B 109.9 . . ?
O6 C7 C6 108.9(5) . . ?
H7A C7 H7B 108.3 . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
O5 C5 Cr01 177.4(5) . . ?
O10 C20 C21 110.1(5) . . ?
O10 C20 H20A 109.6 . . ?
O10 C20 H20B 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
O15 C33 C32 109.4(5) . . ?
O15 C33 H33A 109.8 . . ?
O15 C33 H33B 109.8 . . ?
C32 C33 H33A 109.8 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
O17 C39 C38 109.0(5) . . ?
O17 C39 H39A 109.9 . . ?
O17 C39 H39B 109.9 . . ?
C38 C39 H39A 109.9 . . ?
C38 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
O13 C27 C26 109.3(5) . . ?
O13 C27 H27A 109.8 . . ?
O13 C27 H27B 109.8 . . ?
C26 C27 H27A 109.8 . . ?
C26 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
O7 C10 C11 109.4(5) . . ?
O7 C10 H10A 109.8 . . ?
O7 C10 H10B 109.8 . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
N4 C29 H29A 108.7 . . ?
N4 C29 H29B 108.7 . . ?
N4 C29 C28 114.1(5) . . ?
H29A C29 H29B 107.6 . . ?
C28 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
O13 C28 C29 108.8(5) . . ?
O13 C28 H28A 109.9 . . ?
O13 C28 H28B 109.9 . . ?
C29 C28 H28A 109.9 . . ?
C29 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
O16 C37 H37A 109.7 . . ?
O16 C37 H37B 109.7 . . ?
O16 C37 C36 109.9(5) . . ?
H37A C37 H37B 108.2 . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
N3 C24 H24A 108.7 . . ?
N3 C24 H24B 108.7 . . ?
N3 C24 C25 114.4(5) . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
O12 C25 C24 109.8(5) . . ?
O12 C25 H25A 109.7 . . ?
O12 C25 H25B 109.7 . . ?
C24 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
O8 C14 C15 109.4(5) . . ?
O8 C14 H14A 109.8 . . ?
O8 C14 H14B 109.8 . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
O7 C9 H9A 109.6 . . ?
O7 C9 H9B 109.6 . . ?
O7 C9 C8 110.2(5) . . ?
H9A C9 H9B 108.1 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H5A N5 H5B 120.0 . . ?
C42 N5 H5A 120.0 . . ?
C42 N5 H5B 120.0 . . ?
N1 C18 C19 114.0(5) . . ?
N1 C18 H18A 108.8 . . ?
N1 C18 H18B 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
N2 C23 H23A 108.6 . . ?
N2 C23 H23B 108.6 . . ?
N2 C23 C22 114.5(5) . . ?
H23A C23 H23B 107.6 . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
N3 C36 C37 115.3(5) . . ?
N3 C36 H36A 108.5 . . ?
N3 C36 H36B 108.5 . . ?
C37 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
N2 C17 H17A 108.9 . . ?
N2 C17 H17B 108.9 . . ?
N2 C17 C16 113.5(5) . . ?
H17A C17 H17B 107.7 . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
N3 C30 C31 114.7(5) . . ?
N3 C30 H30A 108.6 . . ?
N3 C30 H30B 108.6 . . ?
C31 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
O1 C1 Cr01 174.6(5) . . ?
O17 C40 C41 109.2(5) . . ?
O17 C40 H40A 109.8 . . ?
O17 C40 H40B 109.8 . . ?
C41 C40 H40A 109.8 . . ?
C41 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
O3 C3 Cr01 176.3(6) . . ?
O8 C13 H13A 110.1 . . ?
O8 C13 H13B 110.1 . . ?
O8 C13 C12 108.2(5) . . ?
H13A C13 H13B 108.4 . . ?
C12 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
O6 C8 C9 108.9(5) . . ?
O6 C8 H8A 109.9 . . ?
O6 C8 H8B 109.9 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
O2 C2 Cr01 178.6(5) . . ?
N5 C42 H42A 109.5 . . ?
N5 C42 H42B 109.5 . . ?
N5 C42 C43 110.6(6) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
N1 C6 C7 114.9(5) . . ?
N1 C6 H6A 108.5 . . ?
N1 C6 H6B 108.5 . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
O15 C34 C35 109.3(5) . . ?
O15 C34 H34A 109.8 . . ?
O15 C34 H34B 109.8 . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
O11 C22 C23 109.2(5) . . ?
O11 C22 H22A 109.8 . . ?
O11 C22 H22B 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
O9 C16 C17 109.3(5) . . ?
O9 C16 H16A 109.8 . . ?
O9 C16 H16B 109.8 . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
N1 C12 C13 114.2(5) . . ?
N1 C12 H12A 108.7 . . ?
N1 C12 H12B 108.7 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C42 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
N6 C43 C42 114.1(6) . . ?
N6 C43 H43A 108.7 . . ?
N6 C43 H43B 108.7 . . ?
C43 N6 H6C 120.0 . . ?
C43 N6 H6D 120.0 . . ?
H6C N6 H6D 120.0 . . ?

_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 2.962
_oxdiff_exptl_absorpt_empirical_full_min 0.421
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.727(10)
2 0.273(10)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Mo(CO)52-
_database_code_depnum_ccdc_archive 'CCDC 2059986'
loop_
_audit_author_name
_audit_author_address
'C. C. Shu'
;Nankai University, Tianjin,  China
China
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_audit_creation_date             2021-02-02
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C5 Mo O5, 2(C18 H36 K N2 O6)'
_chemical_formula_sum            'C41 H72 K2 Mo N4 O17'
_chemical_formula_weight         1067.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.8840(3)
_cell_length_b                   11.6242(3)
_cell_length_c                   12.7269(3)
_cell_angle_alpha                64.679(2)
_cell_angle_beta                 68.734(2)
_cell_angle_gamma                88.596(2)
_cell_volume                     1339.97(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12037
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.0830
_cell_measurement_theta_min      4.1590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.955
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13672
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.991
_diffrn_reflns_theta_min         4.173
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00  88.00   0.50    0.50    --   45.50 -57.00-120.00  126
  2  ω    -20.00   6.00   0.50    0.50    --   45.50 -57.00 120.00   52
  3  ω     31.00  57.00   0.50    0.50    --   45.50 -57.00 120.00   52
  4  ω    -32.00  -4.00   0.50    0.50    --   45.50 -57.00  30.00   56
  5  ω    -42.00  -3.00   0.50    0.50    --   45.50 -57.00-120.00   78
  6  ω      2.00 134.00   0.50    0.50    --   45.50  77.00-150.00  264
  7  ω      9.00  89.00   0.50    0.50    --   45.50 -57.00  30.00  160
  8  ω     44.00 133.00   0.50    0.50    --   45.50  57.00 -60.00  178
  9  ω     21.00  52.00   0.50    0.57    --  100.10  15.00  30.00   62
 10  ω     87.00 113.00   0.50    0.57    --  100.10 -82.00  60.00   52
 11  ω     12.00 105.00   0.50    0.57    --  100.10 -82.00 -60.00  186
 12  ω    111.00 143.00   0.50    0.57    --  100.10 -82.00 -60.00   64
 13  ω     20.00  94.00   0.50    0.57    --  100.10  30.00-180.00  148
 14  ω    102.00 148.00   0.50    0.57    --  100.10  30.00-180.00   92
 15  ω     18.00 140.00   0.50    0.57    --  100.10 -82.00-180.00  244
 16  ω     45.00  96.00   0.50    0.57    --  100.10 -82.00-120.00  102
 17  ω     19.00 147.00   0.50    0.57    --  100.10 -82.00  30.00  256
 18  ω     27.00  76.00   0.50    0.57    --  100.10 -61.00-180.00   98
 19  ω     93.00 131.00   0.50    0.57    --  100.10 -61.00-120.00   76
 20  ω     12.00  79.00   0.50    0.57    --  100.10 -61.00-120.00  134
 21  ω    112.00 184.00   0.50    0.57    --  100.10  15.00  30.00  144
 22  ω     15.00 121.00   0.50    0.57    --  100.10 -82.00   0.00  212
 23  ω     61.00  94.00   0.50    0.57    --  100.10  15.00  30.00   66
 24  ω     73.00 105.00   0.50    0.57    --  100.10 -82.00 150.00   64
 25  ω     17.00 189.00   0.50    0.57    --  100.10 -15.00 -30.00  344
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0082502000
_diffrn_orient_matrix_UB_12      0.0844597000
_diffrn_orient_matrix_UB_13      -0.1284384000
_diffrn_orient_matrix_UB_21      0.1349463000
_diffrn_orient_matrix_UB_22      0.0809343000
_diffrn_orient_matrix_UB_23      -0.0443169000
_diffrn_orient_matrix_UB_31      0.0732086000
_diffrn_orient_matrix_UB_32      -0.0913371000
_diffrn_orient_matrix_UB_33      -0.0518176000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                6973
_reflns_number_total             7011
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.285(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         7011
_refine_ls_number_restraints     1707
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      0.946
_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)+(0.0469P)²+1.0952P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0829
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.715(10)
 0.285(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 3.8A
4.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C35(H35A,H35B), C34(H34A,H34B), C40(H40A,H40B), C22(H22A,
 H22B), C31(H31A,H31B), C32(H32A,H32B), C39(H39A,H39B), C11(H11A,H11B), C8(H8A,
 H8B), C12(H12A,H12B), C9(H9A,H9B), C16(H16A,H16B), C10(H10A,H10B), C18(H18A,
 H18B), C36(H36A,H36B), C24(H24A,H24B), C19(H19A,H19B), C21(H21A,H21B),
 C42(H42A,H42B), C20(H20A,H20B), C15(H15A,H15B), C37(H37A,H37B), C41(H41A,H41B),
  C17(H17A,H17B), C7(H7A,H7B), C30(H30A,H30B), C6(H6A,H6B), C38(H38A,H38B),
 C28(H28A,H28B), C23(H23A,H23B), C25(H25A,H25B), C14(H14A,H14B), C29(H29A,H29B),
  C13(H13A,H13B), C27(H27A,H27B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo01 Mo 0.62422(3) 0.49873(2) 0.15982(2) 0.02073(10) Uani 1 1 d . U . . .
K002 K 0.96174(9) 0.85321(8) 0.39136(8) 0.0181(2) Uani 1 1 d . U . . .
K003 K 0.04332(9) 0.15577(9) 0.75340(9) 0.0188(2) Uani 1 1 d . U . . .
O14 O 1.0796(3) 0.7992(3) 0.5662(3) 0.0225(7) Uani 1 1 d . U . . .
O10 O 0.1808(3) 0.1520(3) 0.5179(3) 0.0217(7) Uani 1 1 d . U . . .
O6 O 0.1489(4) -0.0433(3) 0.9133(3) 0.0266(7) Uani 1 1 d . U . . .
O7 O -0.1286(3) -0.0639(3) 0.9599(3) 0.0264(7) Uani 1 1 d . U . . .
O16 O 1.1319(3) 1.0849(3) 0.1837(3) 0.0245(7) Uani 1 1 d . U . . .
O11 O -0.0804(3) 0.2097(3) 0.5793(3) 0.0241(7) Uani 1 1 d . U . . .
O17 O 0.8565(3) 1.0507(3) 0.2329(3) 0.0259(7) Uani 1 1 d . U . . .
O15 O 0.8179(3) 0.8507(3) 0.6316(3) 0.0214(7) Uani 1 1 d . U . . .
O9 O -0.0628(4) 0.3451(3) 0.8237(4) 0.0337(8) Uani 1 1 d . U . . .
O2 O 0.4893(4) 0.2662(4) 0.1547(3) 0.0311(8) Uani 1 1 d . U . . .
O12 O 1.0761(4) 0.6714(4) 0.2995(4) 0.0395(9) Uani 1 1 d . U . . .
N3 N 1.2503(4) 0.8576(4) 0.3015(4) 0.0225(8) Uani 1 1 d . U . . .
O8 O 0.2094(4) 0.3735(4) 0.6959(4) 0.0432(10) Uani 1 1 d . U . . .
N4 N 0.6709(4) 0.8430(4) 0.4790(4) 0.0223(8) Uani 1 1 d . U . . .
O4 O 0.9289(4) 0.5881(4) -0.0221(4) 0.0391(9) Uani 1 1 d . U . . .
O5 O 0.5036(4) 0.7232(4) -0.0106(4) 0.0399(10) Uani 1 1 d . U . . .
O13 O 0.8063(4) 0.6293(4) 0.4494(5) 0.0530(12) Uani 1 1 d . U . . .
C33 C 1.0167(5) 0.8227(5) 0.6735(4) 0.0248(10) Uani 1 1 d . U . . .
H33A H 1.0348 0.9139 0.6490 0.030 Uiso 1 1 calc R U . . .
H33B H 1.0520 0.7756 0.7372 0.030 Uiso 1 1 calc R U . . .
N1 N 0.3357(4) 0.1568(4) 0.6652(4) 0.0247(9) Uani 1 1 d . U . . .
C35 C 0.6767(5) 0.8180(5) 0.6823(5) 0.0271(10) Uani 1 1 d . U . . .
H35A H 0.6367 0.8443 0.7485 0.032 Uiso 1 1 calc R U . . .
H35B H 0.6524 0.7254 0.7189 0.032 Uiso 1 1 calc R U . . .
C34 C 0.8703(5) 0.7805(5) 0.7257(5) 0.0240(10) Uani 1 1 d . U . . .
H34A H 0.8524 0.6889 0.7520 0.029 Uiso 1 1 calc R U . . .
H34B H 0.8269 0.7956 0.7990 0.029 Uiso 1 1 calc R U . . .
O1 O 0.7349(5) 0.3161(4) 0.3590(4) 0.0482(12) Uani 1 1 d . U . . .
C40 C 0.9399(6) 1.1735(5) 0.1560(5) 0.0296(11) Uani 1 1 d . U . . .
H40A H 0.9401 1.2148 0.2080 0.036 Uiso 1 1 calc R U . . .
H40B H 0.9060 1.2283 0.0937 0.036 Uiso 1 1 calc R U . . .
C22 C -0.2213(5) 0.1708(5) 0.6331(5) 0.0285(11) Uani 1 1 d . U . . .
H22A H -0.2418 0.0777 0.6709 0.034 Uiso 1 1 calc R U . . .
H22B H -0.2569 0.2076 0.5680 0.034 Uiso 1 1 calc R U . . .
C31 C 1.2852(5) 0.7958(5) 0.4124(5) 0.0252(10) Uani 1 1 d . U . . .
H31A H 1.3813 0.8134 0.3845 0.030 Uiso 1 1 calc R U . . .
H31B H 1.2602 0.7033 0.4490 0.030 Uiso 1 1 calc R U . . .
N2 N -0.2475(4) 0.1551(4) 0.8427(4) 0.0251(8) Uani 1 1 d . U . . .
C32 C 1.2212(5) 0.8379(5) 0.5134(5) 0.0248(11) Uani 1 1 d . U . . .
H32A H 1.2559 0.7993 0.5789 0.030 Uiso 1 1 calc R U . . .
H32B H 1.2415 0.9308 0.4778 0.030 Uiso 1 1 calc R U . . .
C39 C 1.0785(5) 1.1552(5) 0.0915(5) 0.0287(11) Uani 1 1 d . U . . .
H39A H 1.0774 1.1084 0.0444 0.034 Uiso 1 1 calc R U . . .
H39B H 1.1339 1.2384 0.0328 0.034 Uiso 1 1 calc R U . . .
C11 C -0.3180(5) 0.0217(5) 0.9214(5) 0.0311(11) Uani 1 1 d . U . . .
H11A H -0.3109 -0.0186 0.8670 0.037 Uiso 1 1 calc R U . . .
H11B H -0.4119 0.0236 0.9630 0.037 Uiso 1 1 calc R U . . .
O3 O 0.4562(5) 0.5761(5) 0.3745(4) 0.0570(13) Uani 1 1 d . U . . .
C8 C 0.0592(5) -0.1637(4) 0.9838(5) 0.0268(10) Uani 1 1 d . U . . .
H8A H 0.0908 -0.2253 1.0448 0.032 Uiso 1 1 calc R U . . .
H8B H 0.0576 -0.1980 0.9268 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4042(5) 0.2884(5) 0.6139(5) 0.0320(11) Uani 1 1 d . U . . .
H12A H 0.4036 0.3391 0.5306 0.038 Uiso 1 1 calc R U . . .
H12B H 0.4966 0.2844 0.6041 0.038 Uiso 1 1 calc R U . . .
C9 C -0.0777(5) -0.1459(5) 1.0504(5) 0.0283(11) Uani 1 1 d . U . . .
H9A H -0.1351 -0.2288 1.1028 0.034 Uiso 1 1 calc R U . . .
H9B H -0.0760 -0.1078 1.1045 0.034 Uiso 1 1 calc R U . . .
C16 C -0.1998(6) 0.3586(5) 0.8537(6) 0.0347(12) Uani 1 1 d . U . . .
H16A H -0.2133 0.4127 0.7772 0.042 Uiso 1 1 calc R U . . .
H16B H -0.2269 0.3993 0.9093 0.042 Uiso 1 1 calc R U . . .
C10 C -0.2660(5) -0.0594(5) 1.0199(5) 0.0313(11) Uani 1 1 d . U . . .
H10A H -0.2768 -0.0229 1.0779 0.038 Uiso 1 1 calc R U . . .
H10B H -0.3161 -0.1459 1.0677 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3757(5) 0.1166(5) 0.5650(5) 0.0257(10) Uani 1 1 d . U . . .
H18A H 0.3464 0.0247 0.6030 0.031 Uiso 1 1 calc R U . . .
H18B H 0.4725 0.1313 0.5258 0.031 Uiso 1 1 calc R U . . .
C36 C 0.6245(5) 0.8839(5) 0.5798(5) 0.0266(10) Uani 1 1 d . U . . .
H36A H 0.5277 0.8670 0.6176 0.032 Uiso 1 1 calc R U . . .
H36B H 0.6515 0.9762 0.5425 0.032 Uiso 1 1 calc R U . . .
C24 C 1.2902(5) 0.7878(5) 0.2255(5) 0.0277(11) Uani 1 1 d . U . . .
H24A H 1.3832 0.7779 0.2086 0.033 Uiso 1 1 calc R U . . .
H24B H 1.2833 0.8392 0.1451 0.033 Uiso 1 1 calc R U . . .
C5 C 0.5508(6) 0.6376(5) 0.0472(5) 0.0262(12) Uani 1 1 d . U . . .
C19 C 0.3235(5) 0.1825(5) 0.4642(5) 0.0282(11) Uani 1 1 d . U . . .
H19A H 0.3500 0.2749 0.4260 0.034 Uiso 1 1 calc R U . . .
H19B H 0.3605 0.1544 0.3989 0.034 Uiso 1 1 calc R U . . .
C21 C -0.0194(5) 0.1787(5) 0.4774(5) 0.0268(10) Uani 1 1 d . U . . .
H21A H -0.0546 0.2222 0.4129 0.032 Uiso 1 1 calc R U . . .
H21B H -0.0384 0.0866 0.5070 0.032 Uiso 1 1 calc R U . . .
C42 C 0.6374(5) 0.9316(5) 0.3718(5) 0.0301(11) Uani 1 1 d . U . . .
H42A H 0.5446 0.9421 0.4043 0.036 Uiso 1 1 calc R U . . .
H42B H 0.6467 0.8920 0.3164 0.036 Uiso 1 1 calc R U . . .
C20 C 0.1287(5) 0.2208(5) 0.4237(5) 0.0270(10) Uani 1 1 d . U . . .
H20A H 0.1715 0.2041 0.3513 0.032 Uiso 1 1 calc R U . . .
H20B H 0.1474 0.3127 0.3958 0.032 Uiso 1 1 calc R U . . .
C15 C 0.0202(6) 0.4671(5) 0.7556(5) 0.0330(11) Uani 1 1 d . U . . .
H15A H -0.0173 0.5219 0.7954 0.040 Uiso 1 1 calc R U . . .
H15B H 0.0238 0.5083 0.6701 0.040 Uiso 1 1 calc R U . . .
C37 C 1.3172(5) 0.9918(5) 0.2266(5) 0.0277(10) Uani 1 1 d . U . . .
H37A H 1.4121 0.9926 0.1867 0.033 Uiso 1 1 calc R U . . .
H37B H 1.3053 1.0305 0.2830 0.033 Uiso 1 1 calc R U . . .
C41 C 0.7223(5) 1.0633(5) 0.2949(5) 0.0295(11) Uani 1 1 d . U . . .
H41A H 0.6882 1.1187 0.2329 0.035 Uiso 1 1 calc R U . . .
H41B H 0.7190 1.1021 0.3497 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5199(6) 0.5494(5) 0.2912(5) 0.0349(12) Uani 1 1 d . U . . .
C1 C 0.6961(6) 0.3809(6) 0.2860(5) 0.0298(13) Uani 1 1 d . U . . .
C17 C -0.2825(5) 0.2283(6) 0.9172(5) 0.0334(11) Uani 1 1 d . U . . .
H17A H -0.2734 0.1780 0.9967 0.040 Uiso 1 1 calc R U . . .
H17B H -0.3756 0.2390 0.9362 0.040 Uiso 1 1 calc R U . . .
C7 C 0.2792(5) -0.0607(5) 0.8513(5) 0.0327(11) Uani 1 1 d . U . . .
H7A H 0.2778 -0.1009 0.7987 0.039 Uiso 1 1 calc R U . . .
H7B H 0.3128 -0.1172 0.9132 0.039 Uiso 1 1 calc R U . . .
C30 C 0.6077(5) 0.7105(5) 0.5248(5) 0.0282(10) Uani 1 1 d . U . . .
H30A H 0.5167 0.7125 0.5298 0.034 Uiso 1 1 calc R U . . .
H30B H 0.6040 0.6586 0.6095 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3697(5) 0.0674(5) 0.7708(5) 0.0302(11) Uani 1 1 d . U . . .
H6A H 0.3667 0.1081 0.8240 0.036 Uiso 1 1 calc R U . . .
H6B H 0.4605 0.0523 0.7370 0.036 Uiso 1 1 calc R U . . .
C38 C 1.2670(5) 1.0735(5) 0.1255(5) 0.0317(11) Uani 1 1 d . U . . .
H38A H 1.3209 1.1583 0.0746 0.038 Uiso 1 1 calc R U . . .
H38B H 1.2740 1.0338 0.0707 0.038 Uiso 1 1 calc R U . . .
C2 C 0.5405(5) 0.3542(5) 0.1540(4) 0.0263(10) Uani 1 1 d . U . . .
C28 C 0.8604(7) 0.5560(6) 0.3804(7) 0.0465(15) Uani 1 1 d . U . . .
H28A H 0.8603 0.5996 0.2962 0.056 Uiso 1 1 calc R U . . .
H28B H 0.8074 0.4712 0.4235 0.056 Uiso 1 1 calc R U . . .
C23 C -0.2832(5) 0.2169(5) 0.7322(5) 0.0298(11) Uani 1 1 d . U . . .
H23A H -0.2560 0.3092 0.6939 0.036 Uiso 1 1 calc R U . . .
H23B H -0.3795 0.2011 0.7605 0.036 Uiso 1 1 calc R U . . .
C25 C 1.2094(6) 0.6575(5) 0.2852(6) 0.0360(12) Uani 1 1 d . U . . .
H25A H 1.2457 0.6143 0.2327 0.043 Uiso 1 1 calc R U . . .
H25B H 1.2129 0.6055 0.3671 0.043 Uiso 1 1 calc R U . . .
C4 C 0.8141(5) 0.5584(5) 0.0420(5) 0.0270(11) Uani 1 1 d . U . . .
C14 C 0.1555(6) 0.4526(6) 0.7525(6) 0.0393(13) Uani 1 1 d . U . . .
H14A H 0.2111 0.5364 0.7052 0.047 Uiso 1 1 calc R U . . .
H14B H 0.1528 0.4151 0.8378 0.047 Uiso 1 1 calc R U . . .
C29 C 0.6786(6) 0.6469(6) 0.4435(6) 0.0413(13) Uani 1 1 d . U . . .
H29A H 0.6270 0.5643 0.4733 0.050 Uiso 1 1 calc R U . . .
H29B H 0.6887 0.7004 0.3570 0.050 Uiso 1 1 calc R U . . .
C13 C 0.3440(6) 0.3558(6) 0.6933(7) 0.0407(13) Uani 1 1 d . U . . .
H13A H 0.3399 0.3047 0.7782 0.049 Uiso 1 1 calc R U . . .
H13B H 0.3979 0.4387 0.6578 0.049 Uiso 1 1 calc R U . . .
C27 C 0.9961(7) 0.5450(6) 0.3737(7) 0.0519(17) Uani 1 1 d . U . . .
H27A H 0.9960 0.5076 0.4581 0.062 Uiso 1 1 calc R U . . .
H27B H 1.0336 0.4892 0.3353 0.062 Uiso 1 1 calc R U . . .


_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
Mo01 C5 2.021(6) . ?
Mo01 C3 1.966(6) . ?
Mo01 C1 2.011(6) . ?
Mo01 C2 1.972(5) . ?
Mo01 C4 1.983(5) . ?
K002 O14 2.798(3) . ?
K002 O16 2.877(3) . ?
K002 O17 2.870(3) . ?
K002 O15 2.873(3) . ?
K002 O12 2.883(4) . ?
K002 N3 2.920(4) . ?
K002 N4 2.937(4) . ?
K002 O13 2.801(4) . ?
K003 O10 2.842(3) . ?
K003 O6 2.890(4) . ?
K003 O7 2.802(3) . ?
K003 O11 2.837(3) . ?
K003 O9 2.790(4) . ?
K003 O8 2.808(4) . ?
K003 N1 2.964(4) . ?
K003 N2 2.948(4) . ?
O14 C33 1.428(6) . ?
O14 C32 1.432(6) . ?
O10 C19 1.434(6) . ?
O10 C20 1.432(5) . ?
O6 C8 1.440(6) . ?
O6 C7 1.409(7) . ?
O7 C9 1.429(6) . ?
O7 C10 1.423(6) . ?
O16 C39 1.426(6) . ?
O16 C38 1.418(6) . ?
O11 C22 1.426(6) . ?
O11 C21 1.419(6) . ?
O17 C40 1.430(6) . ?
O17 C41 1.425(7) . ?
O15 C35 1.423(6) . ?
O15 C34 1.436(5) . ?
O9 C16 1.421(7) . ?
O9 C15 1.423(6) . ?
O2 C2 1.172(6) . ?
O12 C25 1.410(7) . ?
O12 C27 1.444(7) . ?
N3 C31 1.470(6) . ?
N3 C24 1.460(7) . ?
N3 C37 1.467(6) . ?
O8 C14 1.395(8) . ?
O8 C13 1.465(7) . ?
N4 C36 1.473(6) . ?
N4 C42 1.482(6) . ?
N4 C30 1.475(6) . ?
O4 C4 1.177(6) . ?
O5 C5 1.191(7) . ?
O13 C28 1.444(8) . ?
O13 C29 1.425(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.488(7) . ?
N1 C12 1.473(6) . ?
N1 C18 1.460(7) . ?
N1 C6 1.474(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.507(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
O1 C1 1.132(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 1.493(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.509(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.499(7) . ?
N2 C11 1.473(7) . ?
N2 C17 1.476(7) . ?
N2 C23 1.472(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.503(7) . ?
O3 C3 1.200(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.483(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.495(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.500(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.491(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.497(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.503(8) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.512(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.466(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.515(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.507(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.504(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.454(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?

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
C3 Mo01 C5 85.6(2) . . ?
C3 Mo01 C1 86.0(2) . . ?
C3 Mo01 C2 117.4(2) . . ?
C3 Mo01 C4 128.9(2) . . ?
C1 Mo01 C5 170.0(2) . . ?
C2 Mo01 C5 95.9(2) . . ?
C2 Mo01 C1 92.8(2) . . ?
C2 Mo01 C4 113.2(2) . . ?
C4 Mo01 C5 95.9(2) . . ?
C4 Mo01 C1 85.2(2) . . ?
O14 K002 O16 101.47(10) . . ?
O14 K002 O17 143.39(10) . . ?
O14 K002 O15 58.92(9) . . ?
O14 K002 O12 97.14(11) . . ?
O14 K002 N3 62.57(11) . . ?
O14 K002 N4 118.40(11) . . ?
O14 K002 O13 109.73(14) . . ?
O16 K002 O12 98.66(11) . . ?
O16 K002 N3 61.31(11) . . ?
O16 K002 N4 119.37(11) . . ?
O17 K002 O16 59.07(10) . . ?
O17 K002 O15 101.38(10) . . ?
O17 K002 O12 115.33(12) . . ?
O17 K002 N3 118.43(11) . . ?
O17 K002 N4 61.81(11) . . ?
O15 K002 O16 119.38(10) . . ?
O15 K002 O12 137.28(11) . . ?
O15 K002 N3 120.08(10) . . ?
O15 K002 N4 61.22(10) . . ?
O12 K002 N3 60.57(11) . . ?
O12 K002 N4 117.70(11) . . ?
N3 K002 N4 178.25(12) . . ?
O13 K002 O16 142.77(14) . . ?
O13 K002 O17 101.82(13) . . ?
O13 K002 O15 94.44(13) . . ?
O13 K002 O12 58.46(12) . . ?
O13 K002 N3 116.59(12) . . ?
O13 K002 N4 61.83(12) . . ?
O10 K003 O6 101.08(10) . . ?
O10 K003 N1 61.19(11) . . ?
O10 K003 N2 119.25(11) . . ?
O6 K003 N1 60.90(11) . . ?
O6 K003 N2 118.91(11) . . ?
O7 K003 O10 119.91(10) . . ?
O7 K003 O6 60.15(10) . . ?
O7 K003 O11 100.91(10) . . ?
O7 K003 O8 141.20(12) . . ?
O7 K003 N1 119.58(11) . . ?
O7 K003 N2 60.33(11) . . ?
O11 K003 O10 59.26(10) . . ?
O11 K003 O6 143.48(10) . . ?
O11 K003 N1 118.88(11) . . ?
O11 K003 N2 61.52(11) . . ?
O9 K003 O10 134.10(11) . . ?
O9 K003 O6 119.11(11) . . ?
O9 K003 O7 99.91(11) . . ?
O9 K003 O11 93.56(11) . . ?
O9 K003 O8 59.10(12) . . ?
O9 K003 N1 119.17(11) . . ?
O9 K003 N2 60.51(11) . . ?
O8 K003 O10 95.12(11) . . ?
O8 K003 O6 99.55(12) . . ?
O8 K003 O11 111.88(12) . . ?
O8 K003 N1 61.26(12) . . ?
O8 K003 N2 118.49(12) . . ?
N2 K003 N1 179.56(12) . . ?
C33 O14 K002 119.8(3) . . ?
C33 O14 C32 111.0(3) . . ?
C32 O14 K002 115.5(3) . . ?
C19 O10 K003 117.3(3) . . ?
C20 O10 K003 114.8(3) . . ?
C20 O10 C19 110.0(4) . . ?
C8 O6 K003 111.2(3) . . ?
C7 O6 K003 115.1(3) . . ?
C7 O6 C8 110.7(4) . . ?
C9 O7 K003 117.5(3) . . ?
C10 O7 K003 120.9(3) . . ?
C10 O7 C9 110.7(4) . . ?
C39 O16 K002 114.7(3) . . ?
C38 O16 K002 116.2(3) . . ?
C38 O16 C39 111.0(4) . . ?
C22 O11 K003 115.9(3) . . ?
C21 O11 K003 117.7(3) . . ?
C21 O11 C22 110.4(4) . . ?
C40 O17 K002 115.6(3) . . ?
C41 O17 K002 114.9(3) . . ?
C41 O17 C40 111.2(4) . . ?
C35 O15 K002 116.6(3) . . ?
C35 O15 C34 110.7(4) . . ?
C34 O15 K002 114.3(3) . . ?
C16 O9 K003 122.0(3) . . ?
C16 O9 C15 111.4(4) . . ?
C15 O9 K003 115.3(3) . . ?
C25 O12 K002 116.7(3) . . ?
C25 O12 C27 108.4(5) . . ?
C27 O12 K002 112.5(3) . . ?
C31 N3 K002 107.9(3) . . ?
C24 N3 K002 110.0(3) . . ?
C24 N3 C31 110.1(4) . . ?
C24 N3 C37 110.3(4) . . ?
C37 N3 K002 109.1(3) . . ?
C37 N3 C31 109.3(4) . . ?
C14 O8 K003 118.5(3) . . ?
C14 O8 C13 110.7(4) . . ?
C13 O8 K003 116.7(3) . . ?
C36 N4 K002 109.2(3) . . ?
C36 N4 C42 109.5(4) . . ?
C36 N4 C30 111.0(4) . . ?
C42 N4 K002 108.9(3) . . ?
C30 N4 K002 109.1(3) . . ?
C30 N4 C42 109.1(4) . . ?
C28 O13 K002 119.2(3) . . ?
C29 O13 K002 114.7(3) . . ?
C29 O13 C28 104.6(5) . . ?
O14 C33 H33A 109.8 . . ?
O14 C33 H33B 109.8 . . ?
O14 C33 C34 109.2(4) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
C12 N1 K003 109.4(3) . . ?
C12 N1 C6 110.3(4) . . ?
C18 N1 K003 108.1(3) . . ?
C18 N1 C12 109.0(4) . . ?
C18 N1 C6 110.2(4) . . ?
C6 N1 K003 109.8(3) . . ?
O15 C35 H35A 109.6 . . ?
O15 C35 H35B 109.6 . . ?
O15 C35 C36 110.1(4) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
O15 C34 C33 109.8(4) . . ?
O15 C34 H34A 109.7 . . ?
O15 C34 H34B 109.7 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
O17 C40 H40A 109.9 . . ?
O17 C40 H40B 109.9 . . ?
O17 C40 C39 109.1(4) . . ?
H40A C40 H40B 108.3 . . ?
C39 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
O11 C22 H22A 110.0 . . ?
O11 C22 H22B 110.0 . . ?
O11 C22 C23 108.6(4) . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
N3 C31 H31A 108.5 . . ?
N3 C31 H31B 108.5 . . ?
N3 C31 C32 115.1(4) . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C11 N2 K003 109.9(3) . . ?
C11 N2 C17 110.0(4) . . ?
C17 N2 K003 108.5(3) . . ?
C23 N2 K003 108.5(3) . . ?
C23 N2 C11 109.7(4) . . ?
C23 N2 C17 110.1(4) . . ?
O14 C32 C31 109.4(4) . . ?
O14 C32 H32A 109.8 . . ?
O14 C32 H32B 109.8 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
O16 C39 C40 109.3(4) . . ?
O16 C39 H39A 109.8 . . ?
O16 C39 H39B 109.8 . . ?
C40 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
N2 C11 H11A 108.8 . . ?
N2 C11 H11B 108.8 . . ?
N2 C11 C10 114.0(4) . . ?
H11A C11 H11B 107.7 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
O6 C8 H8A 109.5 . . ?
O6 C8 H8B 109.5 . . ?
O6 C8 C9 110.8(4) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
N1 C12 H12A 108.7 . . ?
N1 C12 H12B 108.7 . . ?
N1 C12 C13 114.4(5) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
O7 C9 C8 109.4(4) . . ?
O7 C9 H9A 109.8 . . ?
O7 C9 H9B 109.8 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
O9 C16 H16A 109.8 . . ?
O9 C16 H16B 109.8 . . ?
O9 C16 C17 109.5(4) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
O7 C10 C11 109.3(4) . . ?
O7 C10 H10A 109.8 . . ?
O7 C10 H10B 109.8 . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
N1 C18 H18A 108.4 . . ?
N1 C18 H18B 108.4 . . ?
N1 C18 C19 115.7(4) . . ?
H18A C18 H18B 107.4 . . ?
C19 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
N4 C36 C35 114.2(4) . . ?
N4 C36 H36A 108.7 . . ?
N4 C36 H36B 108.7 . . ?
C35 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
N3 C24 H24A 108.7 . . ?
N3 C24 H24B 108.7 . . ?
N3 C24 C25 114.4(4) . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
O5 C5 Mo01 173.9(5) . . ?
O10 C19 C18 109.4(4) . . ?
O10 C19 H19A 109.8 . . ?
O10 C19 H19B 109.8 . . ?
C18 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
O11 C21 H21A 109.9 . . ?
O11 C21 H21B 109.9 . . ?
O11 C21 C20 108.7(4) . . ?
H21A C21 H21B 108.3 . . ?
C20 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
N4 C42 H42A 108.6 . . ?
N4 C42 H42B 108.6 . . ?
N4 C42 C41 114.6(4) . . ?
H42A C42 H42B 107.6 . . ?
C41 C42 H42A 108.6 . . ?
C41 C42 H42B 108.6 . . ?
O10 C20 C21 109.6(4) . . ?
O10 C20 H20A 109.7 . . ?
O10 C20 H20B 109.7 . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
O9 C15 H15A 109.5 . . ?
O9 C15 H15B 109.5 . . ?
O9 C15 C14 110.7(4) . . ?
H15A C15 H15B 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
N3 C37 H37A 108.7 . . ?
N3 C37 H37B 108.7 . . ?
N3 C37 C38 114.2(4) . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
O17 C41 C42 109.2(4) . . ?
O17 C41 H41A 109.8 . . ?
O17 C41 H41B 109.8 . . ?
C42 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
O3 C3 Mo01 177.7(4) . . ?
O1 C1 Mo01 178.2(5) . . ?
N2 C17 C16 114.7(4) . . ?
N2 C17 H17A 108.6 . . ?
N2 C17 H17B 108.6 . . ?
C16 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
O6 C7 H7A 109.7 . . ?
O6 C7 H7B 109.7 . . ?
O6 C7 C6 110.0(4) . . ?
H7A C7 H7B 108.2 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
N4 C30 H30A 108.7 . . ?
N4 C30 H30B 108.7 . . ?
N4 C30 C29 114.1(4) . . ?
H30A C30 H30B 107.6 . . ?
C29 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
N1 C6 C7 114.4(4) . . ?
N1 C6 H6A 108.7 . . ?
N1 C6 H6B 108.7 . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
O16 C38 C37 109.2(4) . . ?
O16 C38 H38A 109.8 . . ?
O16 C38 H38B 109.8 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
O2 C2 Mo01 177.8(4) . . ?
O13 C28 H28A 110.3 . . ?
O13 C28 H28B 110.3 . . ?
O13 C28 C27 106.9(5) . . ?
H28A C28 H28B 108.6 . . ?
C27 C28 H28A 110.3 . . ?
C27 C28 H28B 110.3 . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
N2 C23 C22 114.3(4) . . ?
N2 C23 H23A 108.7 . . ?
N2 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
O12 C25 C24 109.3(4) . . ?
O12 C25 H25A 109.8 . . ?
O12 C25 H25B 109.8 . . ?
C24 C25 H25A 109.8 . . ?
C24 C25 H25B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
O4 C4 Mo01 175.8(4) . . ?
O8 C14 C15 109.6(5) . . ?
O8 C14 H14A 109.8 . . ?
O8 C14 H14B 109.8 . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
O13 C29 C30 108.6(5) . . ?
O13 C29 H29A 110.0 . . ?
O13 C29 H29B 110.0 . . ?
C30 C29 H29A 110.0 . . ?
C30 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
O8 C13 C12 108.0(4) . . ?
O8 C13 H13A 110.1 . . ?
O8 C13 H13B 110.1 . . ?
C12 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
O12 C27 C28 109.3(6) . . ?
O12 C27 H27A 109.8 . . ?
O12 C27 H27B 109.8 . . ?
C28 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K002 O14 C33 C34 41.6(5) . . . . ?
K002 O14 C32 C31 -46.9(5) . . . . ?
K002 O16 C39 C40 49.9(4) . . . . ?
K002 O16 C38 C37 -43.2(5) . . . . ?
K002 O17 C40 C39 47.6(5) . . . . ?
K002 O17 C41 C42 -47.9(5) . . . . ?
K002 O15 C35 C36 -42.4(5) . . . . ?
K002 O15 C34 C33 49.9(4) . . . . ?
K002 O12 C25 C24 -43.4(5) . . . . ?
K002 O12 C27 C28 54.3(6) . . . . ?
K002 N3 C31 C32 -45.9(4) . . . . ?
K002 N3 C24 C25 -48.9(5) . . . . ?
K002 N3 C37 C38 -50.0(5) . . . . ?
K002 N4 C36 C35 -49.2(4) . . . . ?
K002 N4 C42 C41 -46.3(5) . . . . ?
K002 N4 C30 C29 -41.7(5) . . . . ?
K002 O13 C28 C27 45.2(6) . . . . ?
K002 O13 C29 C30 -53.5(5) . . . . ?
K003 O10 C19 C18 42.9(5) . . . . ?
K003 O10 C20 C21 -50.6(5) . . . . ?
K003 O6 C8 C9 -51.4(4) . . . . ?
K003 O6 C7 C6 48.9(5) . . . . ?
K003 O7 C9 C8 -43.5(5) . . . . ?
K003 O7 C10 C11 39.7(5) . . . . ?
K003 O11 C22 C23 48.5(5) . . . . ?
K003 O11 C21 C20 -43.8(5) . . . . ?
K003 O9 C16 C17 34.4(6) . . . . ?
K003 O9 C15 C14 -49.5(5) . . . . ?
K003 O8 C14 C15 -40.4(6) . . . . ?
K003 O8 C13 C12 49.4(6) . . . . ?
K003 N1 C12 C13 44.9(5) . . . . ?
K003 N1 C18 C19 48.3(5) . . . . ?
K003 N1 C6 C7 44.3(5) . . . . ?
K003 N2 C11 C10 47.6(5) . . . . ?
K003 N2 C17 C16 50.1(5) . . . . ?
K003 N2 C23 C22 46.7(5) . . . . ?
O14 C33 C34 O15 -59.8(5) . . . . ?
O6 C8 C9 O7 64.1(5) . . . . ?
O6 C7 C6 N1 -65.0(6) . . . . ?
O11 C22 C23 N2 -66.2(5) . . . . ?
O11 C21 C20 O10 62.2(5) . . . . ?
O17 C40 C39 O16 -65.1(5) . . . . ?
O15 C35 C36 N4 63.8(5) . . . . ?
O9 C16 C17 N2 -57.7(6) . . . . ?
O9 C15 C14 O8 58.9(6) . . . . ?
N3 C31 C32 O14 65.0(5) . . . . ?
N3 C24 C25 O12 63.9(6) . . . . ?
N3 C37 C38 O16 64.9(6) . . . . ?
N4 C42 C41 O17 66.0(6) . . . . ?
N4 C30 C29 O13 65.8(6) . . . . ?
O13 C28 C27 O12 -65.1(7) . . . . ?
C33 O14 C32 C31 172.5(4) . . . . ?
N1 C12 C13 O8 -64.4(6) . . . . ?
N1 C18 C19 O10 -63.7(5) . . . . ?
C35 O15 C34 C33 -176.1(4) . . . . ?
C34 O15 C35 C36 -175.3(4) . . . . ?
C40 O17 C41 C42 178.3(4) . . . . ?
C22 O11 C21 C20 -179.9(4) . . . . ?
C31 N3 C24 C25 69.9(6) . . . . ?
C31 N3 C37 C38 -167.8(4) . . . . ?
N2 C11 C10 O7 -59.0(6) . . . . ?
C32 O14 C33 C34 -179.7(4) . . . . ?
C39 O16 C38 C37 -176.7(4) . . . . ?
C11 N2 C17 C16 170.4(5) . . . . ?
C11 N2 C23 C22 -73.4(5) . . . . ?
C8 O6 C7 C6 176.1(4) . . . . ?
C12 N1 C18 C19 -70.6(5) . . . . ?
C12 N1 C6 C7 164.9(5) . . . . ?
C9 O7 C10 C11 -176.9(4) . . . . ?
C16 O9 C15 C14 166.0(5) . . . . ?
C10 O7 C9 C8 171.8(4) . . . . ?
C18 N1 C12 C13 163.0(5) . . . . ?
C18 N1 C6 C7 -74.7(6) . . . . ?
C36 N4 C42 C41 73.0(5) . . . . ?
C36 N4 C30 C29 -162.1(4) . . . . ?
C24 N3 C31 C32 -166.0(4) . . . . ?
C24 N3 C37 C38 71.0(5) . . . . ?
C19 O10 C20 C21 174.5(4) . . . . ?
C21 O11 C22 C23 -174.6(4) . . . . ?
C42 N4 C36 C35 -168.4(4) . . . . ?
C42 N4 C30 C29 77.2(5) . . . . ?
C20 O10 C19 C18 176.5(4) . . . . ?
C15 O9 C16 C17 176.1(4) . . . . ?
C37 N3 C31 C32 72.7(5) . . . . ?
C37 N3 C24 C25 -169.4(4) . . . . ?
C41 O17 C40 C39 -179.0(4) . . . . ?
C17 N2 C11 C10 -71.8(6) . . . . ?
C17 N2 C23 C22 165.4(4) . . . . ?
C7 O6 C8 C9 179.3(4) . . . . ?
C30 N4 C36 C35 71.1(5) . . . . ?
C30 N4 C42 C41 -165.3(5) . . . . ?
C6 N1 C12 C13 -75.9(6) . . . . ?
C6 N1 C18 C19 168.3(4) . . . . ?
C38 O16 C39 C40 -175.8(4) . . . . ?
C28 O13 C29 C30 174.0(5) . . . . ?
C23 N2 C11 C10 166.8(4) . . . . ?
C23 N2 C17 C16 -68.6(6) . . . . ?
C25 O12 C27 C28 -175.1(5) . . . . ?
C14 O8 C13 C12 -171.1(5) . . . . ?
C29 O13 C28 C27 175.0(5) . . . . ?
C13 O8 C14 C15 -179.1(5) . . . . ?
C27 O12 C25 C24 -171.6(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.308 0.509 -0.048 136.0 48.0 None

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.417
_oxdiff_exptl_absorpt_empirical_full_min 0.732
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.715(10)
2 0.285(10)

