# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2090491'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2021-06-17 deposited with the CCDC.	2022-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H48 Ca Gd K O3'
_chemical_formula_sum            'C36 H48 Ca Gd K O3'
_chemical_formula_weight         765.17

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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'

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

_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.
;

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                   9.2772(3)
_cell_length_b                   13.9703(5)
_cell_length_c                   26.2056(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.0790(10)
_cell_angle_gamma                90
_cell_volume                     3396.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9362
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      33.69

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             1564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.259
_shelx_estimated_absorpt_T_min   0.386
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5352
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was 
used for absorption correction. 
Krause, L., Herbst-Irmer, R., 
Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            95537
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.747
_diffrn_reflns_theta_max         33.785
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13580
_reflns_number_gt                10667
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Xshell v.6.3.1 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+7.8345P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13580
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0617
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Ca1 Ca 0.11897(5) 0.68090(3) 0.64640(2) 0.01036(8) Uani 1 1 d . . . . .
K1 K 0.45994(6) 0.61695(4) 0.75372(2) 0.01679(11) Uani 1 1 d . . . . .
Gd1 Gd 0.75639(2) 0.68890(2) 0.88122(2) 0.01155(3) Uani 1 1 d . . . . .
O1 O -0.06786(18) 0.79715(12) 0.64778(7) 0.0162(4) Uani 1 1 d . . . . .
O2 O -0.07234(18) 0.57959(13) 0.61657(7) 0.0158(3) Uani 1 1 d . . . . .
O3 O 0.13542(19) 0.73475(13) 0.56076(6) 0.0162(4) Uani 1 1 d . . . . .
C1 C 0.8193(3) 0.84525(19) 0.93438(10) 0.0208(5) Uani 1 1 d . . . . .
H1 H 0.786419 0.909654 0.934081 0.025 Uiso 1 1 calc R U . . .
C2 C 0.7385(3) 0.7866(2) 0.96751(10) 0.0256(6) Uani 1 1 d . . . . .
H2 H 0.663014 0.820618 0.983939 0.031 Uiso 1 1 calc R U . . .
C3 C 0.7429(3) 0.6897(3) 0.98202(10) 0.0278(6) Uani 1 1 d . . . . .
H3 H 0.669049 0.673591 1.005585 0.033 Uiso 1 1 calc R U . . .
C4 C 1.0254(3) 0.7511(2) 0.88920(10) 0.0212(6) Uani 1 1 d . . . . .
H4 H 1.097210 0.766414 0.864728 0.025 Uiso 1 1 calc R U . . .
C5 C 0.9377(3) 0.83033(19) 0.90159(10) 0.0201(5) Uani 1 1 d . . . . .
H5 H 0.964636 0.886677 0.883697 0.024 Uiso 1 1 calc R U . . .
C6 C 1.0313(3) 0.6548(2) 0.90462(11) 0.0249(6) Uani 1 1 d . . . . .
H6 H 1.107822 0.620702 0.888875 0.030 Uiso 1 1 calc R U . . .
C7 C 0.8312(3) 0.6111(2) 0.96977(11) 0.0288(7) Uani 1 1 d . . . . .
H7 H 0.803568 0.554341 0.987167 0.035 Uiso 1 1 calc R U . . .
C8 C 0.9501(3) 0.5972(2) 0.93794(12) 0.0273(6) Uani 1 1 d . . . . .
H8 H 0.984595 0.533189 0.939093 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6785(3) 0.76444(17) 0.79114(9) 0.0145(5) Uani 1 1 d . . . . .
H9 H 0.708152 0.820770 0.773761 0.017 Uiso 1 1 calc R U . . .
C10 C 0.7660(3) 0.58734(18) 0.79391(9) 0.0142(5) Uani 1 1 d . . . . .
H10 H 0.838076 0.551482 0.776698 0.017 Uiso 1 1 calc R U . . .
C11 C 0.5592(3) 0.78036(18) 0.82353(10) 0.0174(5) Uani 1 1 d . . . . .
H11 H 0.526393 0.844736 0.822419 0.021 Uiso 1 1 calc R U . . .
C12 C 0.7638(2) 0.68416(19) 0.77868(9) 0.0141(4) Uani 1 1 d . . . . .
H12 H 0.836621 0.698689 0.754416 0.017 Uiso 1 1 calc R U . . .
C13 C 0.6864(3) 0.53091(17) 0.82872(10) 0.0153(5) Uani 1 1 d . . . . .
H13 H 0.720117 0.466779 0.830410 0.018 Uiso 1 1 calc R U . . .
C14 C 0.4813(3) 0.6274(2) 0.87306(10) 0.0180(5) Uani 1 1 d . . . . .
H14 H 0.408304 0.612908 0.897242 0.022 Uiso 1 1 calc R U . . .
C15 C 0.4775(3) 0.72333(19) 0.85704(10) 0.0176(5) Uani 1 1 d . . . . .
H15 H 0.401392 0.758169 0.872585 0.021 Uiso 1 1 calc R U . . .
C16 C 0.5687(3) 0.54760(18) 0.86149(10) 0.0171(5) Uani 1 1 d . . . . .
H16 H 0.541844 0.492123 0.880162 0.020 Uiso 1 1 calc R U . . .
C17 C 0.2721(3) 0.77798(19) 0.71504(10) 0.0191(5) Uani 1 1 d . . . . .
H17 H 0.271343 0.842496 0.726501 0.023 Uiso 1 1 calc R U . . .
C18 C 0.1409(3) 0.6215(2) 0.74204(10) 0.0206(6) Uani 1 1 d . . . . .
H18 H 0.073273 0.604912 0.767766 0.025 Uiso 1 1 calc R U . . .
C19 C 0.3673(3) 0.76364(19) 0.67393(10) 0.0187(5) Uani 1 1 d . . . . .
H19 H 0.416323 0.820541 0.664330 0.022 Uiso 1 1 calc R U . . .
C20 C 0.2739(3) 0.52839(18) 0.67009(11) 0.0211(6) Uani 1 1 d . . . . .
H20 H 0.273997 0.464030 0.658392 0.025 Uiso 1 1 calc R U . . .
C21 C 0.1778(3) 0.7195(2) 0.74315(10) 0.0200(5) Uani 1 1 d . . . . .
H21 H 0.127342 0.753825 0.768815 0.024 Uiso 1 1 calc R U . . .
C22 C 0.3669(3) 0.5873(2) 0.64169(10) 0.0196(5) Uani 1 1 d . . . . .
H22 H 0.413895 0.553689 0.614934 0.023 Uiso 1 1 calc R U . . .
C23 C 0.1807(3) 0.54229(19) 0.71173(11) 0.0198(5) Uani 1 1 d . . . . .
H23 H 0.133450 0.484993 0.721800 0.024 Uiso 1 1 calc R U . . .
C24 C 0.4066(2) 0.6844(2) 0.64374(10) 0.0197(5) Uani 1 1 d . . . . .
H24 H 0.476750 0.700372 0.618777 0.024 Uiso 1 1 calc R U . . .
C25 C -0.0817(3) 0.88289(19) 0.67882(10) 0.0191(5) Uani 1 1 d . . . . .
H25A H -0.006684 0.930222 0.669677 0.023 Uiso 1 1 calc R U . . .
H25B H -0.072123 0.867106 0.715499 0.023 Uiso 1 1 calc R U . . .
C26 C -0.2305(3) 0.9221(2) 0.66750(10) 0.0201(5) Uani 1 1 d . . . . .
H26A H -0.233294 0.992593 0.671403 0.024 Uiso 1 1 calc R U . . .
H26B H -0.304118 0.892980 0.689960 0.024 Uiso 1 1 calc R U . . .
C27 C -0.2525(3) 0.89259(19) 0.61200(10) 0.0190(5) Uani 1 1 d . . . . .
H27A H -0.356030 0.890622 0.602919 0.023 Uiso 1 1 calc R U . . .
H27B H -0.201606 0.936378 0.588403 0.023 Uiso 1 1 calc R U . . .
C28 C -0.1865(3) 0.79374(19) 0.61141(11) 0.0215(6) Uani 1 1 d . . . . .
H28A H -0.258343 0.745079 0.621748 0.026 Uiso 1 1 calc R U . . .
H28B H -0.150772 0.777724 0.576871 0.026 Uiso 1 1 calc R U . . .
C29 C -0.1717(3) 0.5354(2) 0.65256(10) 0.0221(6) Uani 1 1 d . . . . .
H29A H -0.224866 0.584920 0.671889 0.027 Uiso 1 1 calc R U . . .
H29B H -0.118676 0.494373 0.677041 0.027 Uiso 1 1 calc R U . . .
C30 C -0.2744(3) 0.47598(19) 0.62087(12) 0.0218(6) Uani 1 1 d . . . . .
H30A H -0.371574 0.474203 0.636384 0.026 Uiso 1 1 calc R U . . .
H30B H -0.238513 0.409688 0.616734 0.026 Uiso 1 1 calc R U . . .
C31 C -0.2762(3) 0.5290(2) 0.57008(10) 0.0197(5) Uani 1 1 d . . . . .
H31A H -0.306021 0.486372 0.541780 0.024 Uiso 1 1 calc R U . . .
H31B H -0.341002 0.585201 0.571216 0.024 Uiso 1 1 calc R U . . .
C32 C -0.1196(3) 0.55893(19) 0.56488(9) 0.0160(5) Uani 1 1 d . . . . .
H32A H -0.061441 0.506675 0.549827 0.019 Uiso 1 1 calc R U . . .
H32B H -0.110909 0.616420 0.543005 0.019 Uiso 1 1 calc R U . . .
C33 C 0.1679(3) 0.8342(2) 0.55016(11) 0.0230(6) Uani 1 1 d . . . . .
H33A H 0.182512 0.870170 0.582298 0.028 Uiso 1 1 calc R U . . .
H33B H 0.088326 0.864386 0.530766 0.028 Uiso 1 1 calc R U . . .
C34 C 0.3048(4) 0.8330(3) 0.51888(15) 0.0426(9) Uani 1 1 d . . . . .
H34A H 0.297030 0.877720 0.489710 0.051 Uiso 1 1 calc R U . . .
H34B H 0.388471 0.851885 0.540082 0.051 Uiso 1 1 calc R U . . .
C35 C 0.3214(4) 0.7319(3) 0.50035(14) 0.0403(9) Uani 1 1 d . . . . .
H35A H 0.408781 0.702091 0.515189 0.048 Uiso 1 1 calc R U . . .
H35B H 0.329088 0.730163 0.462679 0.048 Uiso 1 1 calc R U . . .
C36 C 0.1874(3) 0.6802(2) 0.51793(10) 0.0242(6) Uani 1 1 d . . . . .
H36A H 0.114395 0.678197 0.490370 0.029 Uiso 1 1 calc R U . . .
H36B H 0.210553 0.613813 0.528336 0.029 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
Ca1 O3 2.3720(18) . ?
Ca1 O1 2.3756(17) . ?
Ca1 O2 2.4001(18) . ?
Ca1 C20 2.643(3) . ?
Ca1 C23 2.647(2) . ?
Ca1 C18 2.648(3) . ?
Ca1 C21 2.648(3) . ?
Ca1 C22 2.649(2) . ?
Ca1 C17 2.662(3) . ?
Ca1 C24 2.670(2) . ?
Ca1 C19 2.676(3) . ?
K1 C18 2.976(3) . ?
K1 C21 2.996(3) . ?
K1 C23 3.001(3) . ?
K1 C17 3.020(3) . ?
K1 C12 3.042(2) . ?
K1 C20 3.050(3) . ?
K1 C19 3.051(3) . ?
K1 C9 3.052(2) . ?
K1 C10 3.055(2) . ?
K1 C11 3.066(3) . ?
K1 C24 3.072(3) . ?
K1 C22 3.087(3) . ?
Gd1 C3 2.645(3) . ?
Gd1 C2 2.646(3) . ?
Gd1 C5 2.648(3) . ?
Gd1 C4 2.650(3) . ?
Gd1 C7 2.654(3) . ?
Gd1 C1 2.655(3) . ?
Gd1 C8 2.660(3) . ?
Gd1 C6 2.665(3) . ?
Gd1 C13 2.680(2) . ?
Gd1 C16 2.682(2) . ?
Gd1 C9 2.684(2) . ?
Gd1 C12 2.689(2) . ?
O1 C25 1.454(3) . ?
O1 C28 1.456(3) . ?
O2 C32 1.452(3) . ?
O2 C29 1.457(3) . ?
O3 C36 1.441(3) . ?
O3 C33 1.448(3) . ?
C1 C2 1.410(4) . ?
C1 C5 1.411(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.406(5) . ?
C2 H2 0.9500 . ?
C3 C7 1.408(5) . ?
C3 H3 0.9500 . ?
C4 C6 1.405(4) . ?
C4 C5 1.412(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C8 1.407(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C12 1.411(3) . ?
C9 C11 1.413(4) . ?
C9 H9 0.9500 . ?
C10 C12 1.411(4) . ?
C10 C13 1.415(4) . ?
C10 H10 0.9500 . ?
C11 C15 1.408(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C16 1.409(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.405(4) . ?
C14 C16 1.412(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C21 1.406(4) . ?
C17 C19 1.409(4) . ?
C17 H17 0.9500 . ?
C18 C23 1.411(4) . ?
C18 C21 1.412(4) . ?
C18 H18 0.9500 . ?
C19 C24 1.409(4) . ?
C19 H19 0.9500 . ?
C20 C22 1.406(4) . ?
C20 C23 1.407(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C24 1.407(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.514(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.525(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.510(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.511(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.523(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.518(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.513(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.502(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.510(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

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
O3 Ca1 O1 81.11(6) . . ?
O3 Ca1 O2 85.84(6) . . ?
O1 Ca1 O2 82.47(6) . . ?
O3 Ca1 C20 116.24(8) . . ?
O1 Ca1 C20 160.72(8) . . ?
O2 Ca1 C20 90.16(7) . . ?
O3 Ca1 C23 146.09(8) . . ?
O1 Ca1 C23 130.35(8) . . ?
O2 Ca1 C23 86.47(7) . . ?
C20 Ca1 C23 30.84(9) . . ?
O3 Ca1 C18 171.91(7) . . ?
O1 Ca1 C18 104.77(7) . . ?
O2 Ca1 C18 100.32(7) . . ?
C20 Ca1 C18 58.93(9) . . ?
C23 Ca1 C18 30.91(9) . . ?
O3 Ca1 C21 145.88(8) . . ?
O1 Ca1 C21 89.76(7) . . ?
O2 Ca1 C21 125.67(8) . . ?
C20 Ca1 C21 80.09(8) . . ?
C23 Ca1 C21 59.03(9) . . ?
C18 Ca1 C21 30.92(9) . . ?
O3 Ca1 C22 93.19(7) . . ?
O1 Ca1 C22 166.37(8) . . ?
O2 Ca1 C22 109.60(8) . . ?
C20 Ca1 C22 30.81(9) . . ?
C23 Ca1 C22 58.80(9) . . ?
C18 Ca1 C22 79.85(8) . . ?
C21 Ca1 C22 88.12(8) . . ?
O3 Ca1 C17 116.28(8) . . ?
O1 Ca1 C17 91.72(7) . . ?
O2 Ca1 C17 156.09(8) . . ?
C20 Ca1 C17 87.85(8) . . ?
C23 Ca1 C17 79.68(8) . . ?
C18 Ca1 C17 58.66(9) . . ?
C21 Ca1 C17 30.71(9) . . ?
C22 Ca1 C17 79.66(8) . . ?
O3 Ca1 C24 84.49(7) . . ?
O1 Ca1 C24 135.83(8) . . ?
O2 Ca1 C24 137.81(8) . . ?
C20 Ca1 C24 58.52(9) . . ?
C23 Ca1 C24 79.34(8) . . ?
C18 Ca1 C24 87.42(8) . . ?
C21 Ca1 C24 79.43(8) . . ?
C22 Ca1 C24 30.67(9) . . ?
C17 Ca1 C24 58.40(9) . . ?
O3 Ca1 C19 93.53(7) . . ?
O1 Ca1 C19 109.18(7) . . ?
O2 Ca1 C19 168.12(8) . . ?
C20 Ca1 C19 79.47(8) . . ?
C23 Ca1 C19 87.50(8) . . ?
C18 Ca1 C19 79.36(8) . . ?
C21 Ca1 C19 58.51(9) . . ?
C22 Ca1 C19 58.57(8) . . ?
C17 Ca1 C19 30.61(8) . . ?
C24 Ca1 C19 30.57(9) . . ?
O3 Ca1 K1 129.28(5) . . ?
O1 Ca1 K1 131.65(4) . . ?
O2 Ca1 K1 129.06(5) . . ?
C20 Ca1 K1 44.24(6) . . ?
C23 Ca1 K1 43.17(5) . . ?
C18 Ca1 K1 42.63(5) . . ?
C21 Ca1 K1 43.07(6) . . ?
C22 Ca1 K1 45.06(6) . . ?
C17 Ca1 K1 43.65(6) . . ?
C24 Ca1 K1 44.79(5) . . ?
C19 Ca1 K1 44.35(6) . . ?
C18 K1 C21 27.34(8) . . ?
C18 K1 C23 27.31(8) . . ?
C21 K1 C23 51.57(8) . . ?
C18 K1 C17 51.40(8) . . ?
C21 K1 C17 27.03(8) . . ?
C23 K1 C17 68.79(7) . . ?
C18 K1 C12 159.55(8) . . ?
C21 K1 C12 132.97(8) . . ?
C23 K1 C12 170.30(8) . . ?
C17 K1 C12 112.12(7) . . ?
C18 K1 C20 51.16(8) . . ?
C21 K1 C20 68.53(7) . . ?
C23 K1 C20 26.87(8) . . ?
C17 K1 C20 74.65(7) . . ?
C12 K1 C20 143.43(7) . . ?
C18 K1 C19 68.65(7) . . ?
C21 K1 C19 50.96(7) . . ?
C23 K1 C19 74.92(7) . . ?
C17 K1 C19 26.83(7) . . ?
C12 K1 C19 101.55(7) . . ?
C20 K1 C19 67.74(7) . . ?
C18 K1 C9 132.77(8) . . ?
C21 K1 C9 106.68(8) . . ?
C23 K1 C9 157.75(7) . . ?
C17 K1 C9 89.31(7) . . ?
C12 K1 C9 26.78(7) . . ?
C20 K1 C9 151.62(7) . . ?
C19 K1 C9 87.32(7) . . ?
C18 K1 C10 164.17(7) . . ?
C21 K1 C10 155.22(7) . . ?
C23 K1 C10 151.76(7) . . ?
C17 K1 C10 138.78(7) . . ?
C12 K1 C10 26.75(7) . . ?
C20 K1 C10 135.85(7) . . ?
C19 K1 C10 126.02(7) . . ?
C9 K1 C10 50.49(7) . . ?
C18 K1 C11 110.09(8) . . ?
C21 K1 C11 87.76(7) . . ?
C23 K1 C11 137.40(8) . . ?
C17 K1 C11 79.54(7) . . ?
C12 K1 C11 50.53(7) . . ?
C20 K1 C11 154.15(7) . . ?
C19 K1 C11 89.60(7) . . ?
C9 K1 C11 26.71(7) . . ?
C10 K1 C11 67.47(7) . . ?
C18 K1 C24 74.81(7) . . ?
C21 K1 C24 68.10(7) . . ?
C23 K1 C24 67.95(7) . . ?
C17 K1 C24 50.54(7) . . ?
C12 K1 C24 104.78(7) . . ?
C20 K1 C24 50.20(8) . . ?
C19 K1 C24 26.61(7) . . ?
C9 K1 C24 101.57(7) . . ?
C10 K1 C24 120.89(7) . . ?
C11 K1 C24 112.29(8) . . ?
C18 K1 C22 68.18(7) . . ?
C21 K1 C22 74.53(7) . . ?
C23 K1 C22 50.54(7) . . ?
C17 K1 C22 67.69(7) . . ?
C12 K1 C22 120.24(7) . . ?
C20 K1 C22 26.48(8) . . ?
C19 K1 C22 50.22(7) . . ?
C9 K1 C22 125.52(7) . . ?
C10 K1 C22 124.62(7) . . ?
C11 K1 C22 138.66(8) . . ?
C24 K1 C22 26.41(8) . . ?
C3 Gd1 C2 30.82(10) . . ?
C3 Gd1 C5 80.00(9) . . ?
C2 Gd1 C5 58.92(9) . . ?
C3 Gd1 C4 88.03(8) . . ?
C2 Gd1 C4 79.86(9) . . ?
C5 Gd1 C4 30.92(9) . . ?
C3 Gd1 C7 30.82(10) . . ?
C2 Gd1 C7 58.72(10) . . ?
C5 Gd1 C7 87.94(8) . . ?
C4 Gd1 C7 79.64(9) . . ?
C3 Gd1 C1 58.87(10) . . ?
C2 Gd1 C1 30.86(9) . . ?
C5 Gd1 C1 30.86(9) . . ?
C4 Gd1 C1 58.86(9) . . ?
C7 Gd1 C1 79.70(9) . . ?
C3 Gd1 C8 58.46(10) . . ?
C2 Gd1 C8 79.29(9) . . ?
C5 Gd1 C8 79.53(9) . . ?
C4 Gd1 C8 58.55(9) . . ?
C7 Gd1 C8 30.50(10) . . ?
C1 Gd1 C8 87.44(9) . . ?
C3 Gd1 C6 79.49(9) . . ?
C2 Gd1 C6 87.53(9) . . ?
C5 Gd1 C6 58.66(9) . . ?
C4 Gd1 C6 30.66(9) . . ?
C7 Gd1 C6 58.44(10) . . ?
C1 Gd1 C6 79.45(9) . . ?
C8 Gd1 C6 30.64(10) . . ?
C3 Gd1 C13 120.30(9) . . ?
C2 Gd1 C13 147.96(9) . . ?
C5 Gd1 C13 150.59(8) . . ?
C4 Gd1 C13 122.54(8) . . ?
C7 Gd1 C13 100.04(9) . . ?
C1 Gd1 C13 178.55(9) . . ?
C8 Gd1 C13 93.05(8) . . ?
C6 Gd1 C13 101.65(8) . . ?
C3 Gd1 C16 99.45(9) . . ?
C2 Gd1 C16 120.18(9) . . ?
C5 Gd1 C16 178.88(9) . . ?
C4 Gd1 C16 150.15(9) . . ?
C7 Gd1 C16 92.07(8) . . ?
C1 Gd1 C16 148.08(9) . . ?
C8 Gd1 C16 101.03(8) . . ?
C6 Gd1 C16 122.25(9) . . ?
C13 Gd1 C16 30.47(8) . . ?
C3 Gd1 C9 149.74(9) . . ?
C2 Gd1 C9 122.12(9) . . ?
C5 Gd1 C9 93.09(8) . . ?
C4 Gd1 C9 101.11(8) . . ?
C7 Gd1 C9 178.92(8) . . ?
C1 Gd1 C9 101.34(8) . . ?
C8 Gd1 C9 149.51(9) . . ?
C6 Gd1 C9 121.93(9) . . ?
C13 Gd1 C9 78.91(7) . . ?
C16 Gd1 C9 86.90(7) . . ?
C3 Gd1 C12 178.30(8) . . ?
C2 Gd1 C12 150.26(9) . . ?
C5 Gd1 C12 101.69(8) . . ?
C4 Gd1 C12 93.52(8) . . ?
C7 Gd1 C12 148.94(9) . . ?
C1 Gd1 C12 122.59(8) . . ?
C8 Gd1 C12 121.89(9) . . ?
C6 Gd1 C12 101.51(8) . . ?
C13 Gd1 C12 58.22(8) . . ?
C16 Gd1 C12 78.86(8) . . ?
C9 Gd1 C12 30.45(7) . . ?
C25 O1 C28 109.02(17) . . ?
C25 O1 Ca1 129.57(14) . . ?
C28 O1 Ca1 121.24(14) . . ?
C32 O2 C29 109.23(19) . . ?
C32 O2 Ca1 130.02(14) . . ?
C29 O2 Ca1 120.48(15) . . ?
C36 O3 C33 106.7(2) . . ?
C36 O3 Ca1 126.26(16) . . ?
C33 O3 Ca1 119.95(15) . . ?
C2 C1 C5 134.7(3) . . ?
C2 C1 Gd1 74.23(15) . . ?
C5 C1 Gd1 74.31(15) . . ?
C2 C1 H1 112.6 . . ?
C5 C1 H1 112.6 . . ?
Gd1 C1 H1 134.8 . . ?
C3 C2 C1 135.3(3) . . ?
C3 C2 Gd1 74.52(16) . . ?
C1 C2 Gd1 74.92(15) . . ?
C3 C2 H2 112.4 . . ?
C1 C2 H2 112.4 . . ?
Gd1 C2 H2 133.8 . . ?
C2 C3 C7 134.9(3) . . ?
C2 C3 Gd1 74.66(15) . . ?
C7 C3 Gd1 74.96(16) . . ?
C2 C3 H3 112.5 . . ?
C7 C3 H3 112.5 . . ?
Gd1 C3 H3 133.1 . . ?
C6 C4 C5 134.9(3) . . ?
C6 C4 Gd1 75.24(16) . . ?
C5 C4 Gd1 74.47(15) . . ?
C6 C4 H4 112.5 . . ?
C5 C4 H4 112.5 . . ?
Gd1 C4 H4 133.0 . . ?
C1 C5 C4 134.8(3) . . ?
C1 C5 Gd1 74.83(15) . . ?
C4 C5 Gd1 74.61(15) . . ?
C1 C5 H5 112.6 . . ?
C4 C5 H5 112.6 . . ?
Gd1 C5 H5 133.3 . . ?
C4 C6 C8 134.9(3) . . ?
C4 C6 Gd1 74.10(15) . . ?
C8 C6 Gd1 74.48(16) . . ?
C4 C6 H6 112.6 . . ?
C8 C6 H6 112.6 . . ?
Gd1 C6 H6 134.9 . . ?
C8 C7 C3 134.8(3) . . ?
C8 C7 Gd1 74.98(16) . . ?
C3 C7 Gd1 74.22(16) . . ?
C8 C7 H7 112.6 . . ?
C3 C7 H7 112.6 . . ?
Gd1 C7 H7 133.7 . . ?
C7 C8 C6 135.6(3) . . ?
C7 C8 Gd1 74.52(16) . . ?
C6 C8 Gd1 74.88(16) . . ?
C7 C8 H8 112.2 . . ?
C6 C8 H8 112.2 . . ?
Gd1 C8 H8 134.3 . . ?
C12 C9 C11 134.7(2) . . ?
C12 C9 Gd1 74.98(14) . . ?
C11 C9 Gd1 75.15(14) . . ?
C12 C9 K1 76.21(14) . . ?
C11 C9 K1 77.20(14) . . ?
Gd1 C9 K1 101.25(8) . . ?
C12 C9 H9 112.6 . . ?
C11 C9 H9 112.6 . . ?
Gd1 C9 H9 132.0 . . ?
K1 C9 H9 126.7 . . ?
C12 C10 C13 135.2(2) . . ?
C12 C10 Gd1 74.62(14) . . ?
C13 C10 Gd1 74.21(14) . . ?
C12 C10 K1 76.10(13) . . ?
C13 C10 K1 79.16(14) . . ?
Gd1 C10 K1 100.93(8) . . ?
C12 C10 H10 112.4 . . ?
C13 C10 H10 112.4 . . ?
Gd1 C10 H10 134.8 . . ?
K1 C10 H10 124.2 . . ?
C15 C11 C9 135.1(2) . . ?
C15 C11 Gd1 75.36(15) . . ?
C9 C11 Gd1 74.37(14) . . ?
C15 C11 K1 77.84(15) . . ?
C9 C11 K1 76.09(14) . . ?
Gd1 C11 K1 100.66(8) . . ?
C15 C11 H11 112.5 . . ?
C9 C11 H11 112.5 . . ?
Gd1 C11 H11 133.1 . . ?
K1 C11 H11 126.2 . . ?
C10 C12 C9 134.8(2) . . ?
C10 C12 Gd1 75.00(14) . . ?
C9 C12 Gd1 74.57(14) . . ?
C10 C12 K1 77.15(14) . . ?
C9 C12 K1 77.01(13) . . ?
Gd1 C12 K1 101.38(7) . . ?
C10 C12 H12 112.6 . . ?
C9 C12 H12 112.6 . . ?
Gd1 C12 H12 133.1 . . ?
K1 C12 H12 125.6 . . ?
C16 C13 C10 134.9(2) . . ?
C16 C13 Gd1 74.84(14) . . ?
C10 C13 Gd1 75.27(14) . . ?
C16 C13 K1 78.36(14) . . ?
C10 C13 K1 74.36(14) . . ?
Gd1 C13 K1 99.72(7) . . ?
C16 C13 H13 112.5 . . ?
C10 C13 H13 112.5 . . ?
Gd1 C13 H13 132.3 . . ?
K1 C13 H13 128.0 . . ?
C15 C14 C16 134.7(2) . . ?
C15 C14 Gd1 75.13(14) . . ?
C16 C14 Gd1 74.07(14) . . ?
C15 C14 K1 75.22(14) . . ?
C16 C14 K1 77.56(15) . . ?
Gd1 C14 K1 98.75(7) . . ?
C15 C14 H14 112.7 . . ?
C16 C14 H14 112.7 . . ?
Gd1 C14 H14 133.6 . . ?
K1 C14 H14 127.7 . . ?
C14 C15 C11 135.5(2) . . ?
C14 C15 Gd1 74.75(14) . . ?
C11 C15 Gd1 74.42(14) . . ?
C14 C15 K1 78.72(15) . . ?
C11 C15 K1 75.74(15) . . ?
Gd1 C15 K1 99.72(8) . . ?
C14 C15 H15 112.3 . . ?
C11 C15 H15 112.3 . . ?
Gd1 C15 H15 134.6 . . ?
K1 C15 H15 125.7 . . ?
C13 C16 C14 135.0(2) . . ?
C13 C16 Gd1 74.69(14) . . ?
C14 C16 Gd1 75.53(14) . . ?
C13 C16 K1 75.65(14) . . ?
C14 C16 K1 76.50(15) . . ?
Gd1 C16 K1 98.83(8) . . ?
C13 C16 H16 112.5 . . ?
C14 C16 H16 112.5 . . ?
Gd1 C16 H16 132.2 . . ?
K1 C16 H16 129.0 . . ?
C21 C17 C19 135.2(2) . . ?
C21 C17 Ca1 74.12(15) . . ?
C19 C17 Ca1 75.24(15) . . ?
C21 C17 K1 75.54(15) . . ?
C19 C17 K1 77.79(15) . . ?
Ca1 C17 K1 98.88(8) . . ?
C21 C17 H17 112.4 . . ?
C19 C17 H17 112.4 . . ?
Ca1 C17 H17 133.9 . . ?
K1 C17 H17 127.2 . . ?
C23 C18 C21 135.1(2) . . ?
C23 C18 Ca1 74.50(15) . . ?
C21 C18 Ca1 74.56(15) . . ?
C23 C18 K1 77.32(14) . . ?
C21 C18 K1 77.12(14) . . ?
Ca1 C18 K1 100.31(8) . . ?
C23 C18 H18 112.5 . . ?
C21 C18 H18 112.5 . . ?
Ca1 C18 H18 134.3 . . ?
K1 C18 H18 125.4 . . ?
C17 C19 C24 134.8(2) . . ?
C17 C19 Ca1 74.16(15) . . ?
C24 C19 Ca1 74.49(14) . . ?
C17 C19 K1 75.38(15) . . ?
C24 C19 K1 77.53(15) . . ?
Ca1 C19 K1 97.83(8) . . ?
C17 C19 H19 112.6 . . ?
C24 C19 H19 112.6 . . ?
Ca1 C19 H19 134.6 . . ?
K1 C19 H19 127.5 . . ?
C22 C20 C23 135.1(2) . . ?
C22 C20 Ca1 74.83(14) . . ?
C23 C20 Ca1 74.71(14) . . ?
C22 C20 K1 78.21(15) . . ?
C23 C20 K1 74.61(15) . . ?
Ca1 C20 K1 98.56(8) . . ?
C22 C20 H20 112.5 . . ?
C23 C20 H20 112.5 . . ?
Ca1 C20 H20 133.5 . . ?
K1 C20 H20 127.9 . . ?
C17 C21 C18 134.8(2) . . ?
C17 C21 Ca1 75.18(15) . . ?
C18 C21 Ca1 74.52(15) . . ?
C17 C21 K1 77.44(15) . . ?
C18 C21 K1 75.54(14) . . ?
Ca1 C21 K1 99.79(8) . . ?
C17 C21 H21 112.6 . . ?
C18 C21 H21 112.6 . . ?
Ca1 C21 H21 132.8 . . ?
K1 C21 H21 127.4 . . ?
C20 C22 C24 134.8(2) . . ?
C20 C22 Ca1 74.36(14) . . ?
C24 C22 Ca1 75.47(14) . . ?
C20 C22 K1 75.30(15) . . ?
C24 C22 K1 76.20(15) . . ?
Ca1 C22 K1 97.53(8) . . ?
C20 C22 H22 112.6 . . ?
C24 C22 H22 112.6 . . ?
Ca1 C22 H22 132.6 . . ?
K1 C22 H22 129.8 . . ?
C20 C23 C18 134.9(2) . . ?
C20 C23 Ca1 74.45(14) . . ?
C18 C23 Ca1 74.58(14) . . ?
C20 C23 K1 78.52(15) . . ?
C18 C23 K1 75.38(14) . . ?
Ca1 C23 K1 99.71(8) . . ?
C20 C23 H23 112.5 . . ?
C18 C23 H23 112.5 . . ?
Ca1 C23 H23 134.2 . . ?
K1 C23 H23 126.1 . . ?
C22 C24 C19 135.3(2) . . ?
C22 C24 Ca1 73.86(14) . . ?
C19 C24 Ca1 74.94(14) . . ?
C22 C24 K1 77.39(15) . . ?
C19 C24 K1 75.86(14) . . ?
Ca1 C24 K1 97.45(8) . . ?
C22 C24 H24 112.3 . . ?
C19 C24 H24 112.3 . . ?
Ca1 C24 H24 135.1 . . ?
K1 C24 H24 127.5 . . ?
O1 C25 C26 105.7(2) . . ?
O1 C25 H25A 110.6 . . ?
C26 C25 H25A 110.6 . . ?
O1 C25 H25B 110.6 . . ?
C26 C25 H25B 110.6 . . ?
H25A C25 H25B 108.7 . . ?
C25 C26 C27 102.1(2) . . ?
C25 C26 H26A 111.4 . . ?
C27 C26 H26A 111.4 . . ?
C25 C26 H26B 111.4 . . ?
C27 C26 H26B 111.4 . . ?
H26A C26 H26B 109.2 . . ?
C28 C27 C26 101.7(2) . . ?
C28 C27 H27A 111.4 . . ?
C26 C27 H27A 111.4 . . ?
C28 C27 H27B 111.4 . . ?
C26 C27 H27B 111.4 . . ?
H27A C27 H27B 109.3 . . ?
O1 C28 C27 105.6(2) . . ?
O1 C28 H28A 110.6 . . ?
C27 C28 H28A 110.6 . . ?
O1 C28 H28B 110.6 . . ?
C27 C28 H28B 110.6 . . ?
H28A C28 H28B 108.7 . . ?
O2 C29 C30 106.0(2) . . ?
O2 C29 H29A 110.5 . . ?
C30 C29 H29A 110.5 . . ?
O2 C29 H29B 110.5 . . ?
C30 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
C29 C30 C31 102.7(2) . . ?
C29 C30 H30A 111.2 . . ?
C31 C30 H30A 111.2 . . ?
C29 C30 H30B 111.2 . . ?
C31 C30 H30B 111.2 . . ?
H30A C30 H30B 109.1 . . ?
C32 C31 C30 101.7(2) . . ?
C32 C31 H31A 111.4 . . ?
C30 C31 H31A 111.4 . . ?
C32 C31 H31B 111.4 . . ?
C30 C31 H31B 111.4 . . ?
H31A C31 H31B 109.3 . . ?
O2 C32 C31 105.0(2) . . ?
O2 C32 H32A 110.7 . . ?
C31 C32 H32A 110.7 . . ?
O2 C32 H32B 110.7 . . ?
C31 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
O3 C33 C34 105.6(2) . . ?
O3 C33 H33A 110.6 . . ?
C34 C33 H33A 110.6 . . ?
O3 C33 H33B 110.6 . . ?
C34 C33 H33B 110.6 . . ?
H33A C33 H33B 108.8 . . ?
C35 C34 C33 105.8(3) . . ?
C35 C34 H34A 110.6 . . ?
C33 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
C34 C35 C36 105.4(3) . . ?
C34 C35 H35A 110.7 . . ?
C36 C35 H35A 110.7 . . ?
C34 C35 H35B 110.7 . . ?
C36 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
O3 C36 C35 105.2(2) . . ?
O3 C36 H36A 110.7 . . ?
C35 C36 H36A 110.7 . . ?
O3 C36 H36B 110.7 . . ?
C35 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?

_refine_diff_density_max         0.872
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.157


####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2090495'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2021-06-17 deposited with the CCDC.	2022-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H48 Ca Er K O3'
_chemical_formula_sum            'C36 H48 Ca Er K O3'
_chemical_formula_weight         775.18

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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'

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

_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.
;

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                   9.2555(7)
_cell_length_b                   13.9514(11)
_cell_length_c                   26.113(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.7090(10)
_cell_angle_gamma                90
_cell_volume                     3371.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9299
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      35.03

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             1580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.798
_shelx_estimated_absorpt_T_min   0.553
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6938
_exptl_absorpt_correction_T_max  0.7569
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was 
used for absorption correction. 
Krause, L., Herbst-Irmer, R., 
Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            197098
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.746
_diffrn_reflns_theta_max         35.082
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14885
_reflns_number_gt                12299
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Xshell v.6.3.1 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0124P)²+4.6575P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14885
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0542
_refine_ls_wR_factor_gt          0.0508
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Ca1 Ca 0.88154(3) 0.68434(2) 0.35361(2) 0.00919(6) Uani 1 1 d . . . . .
K1 K 0.53651(4) 0.62137(3) 0.24586(2) 0.01542(7) Uani 1 1 d . . . . .
Er1 Er 0.24324(2) 0.69169(2) 0.11894(2) 0.01041(2) Uani 1 1 d . . . . .
O1 O 1.07367(14) 0.58222(10) 0.38308(5) 0.0147(2) Uani 1 1 d . . . . .
O2 O 0.86644(15) 0.73635(10) 0.43976(5) 0.0149(2) Uani 1 1 d . . . . .
O3 O 1.06902(14) 0.80072(10) 0.35310(5) 0.0158(3) Uani 1 1 d . . . . .
C1 C 0.1834(2) 0.84685(14) 0.06700(8) 0.0197(4) Uani 1 1 d . . . . .
H1 H 0.215347 0.911564 0.067075 0.024 Uiso 1 1 calc R U . . .
C2 C 0.0651(2) 0.83181(14) 0.09962(8) 0.0191(4) Uani 1 1 d . . . . .
H2 H 0.038237 0.888308 0.117440 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2652(2) 0.78819(17) 0.03433(8) 0.0229(4) Uani 1 1 d . . . . .
H3 H 0.341288 0.822169 0.018307 0.027 Uiso 1 1 calc R U . . .
C4 C -0.0228(2) 0.75261(16) 0.11202(8) 0.0192(4) Uani 1 1 d . . . . .
H4 H -0.095167 0.768215 0.136101 0.023 Uiso 1 1 calc R U . . .
C5 C 0.2606(2) 0.69090(19) 0.01990(7) 0.0256(4) Uani 1 1 d . . . . .
H5 H 0.334525 0.674623 -0.003458 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1721(3) 0.61213(17) 0.03192(8) 0.0262(5) Uani 1 1 d . . . . .
H6 H 0.199860 0.555367 0.014503 0.031 Uiso 1 1 calc R U . . .
C7 C -0.0276(2) 0.65574(16) 0.09685(8) 0.0215(4) Uani 1 1 d . . . . .
H7 H -0.103169 0.621354 0.112934 0.026 Uiso 1 1 calc R U . . .
C8 C 0.0528(2) 0.59782(15) 0.06355(9) 0.0247(5) Uani 1 1 d . . . . .
H8 H 0.018005 0.533810 0.062177 0.030 Uiso 1 1 calc R U . . .
C9 C 0.23165(18) 0.68789(14) 0.22013(7) 0.0126(3) Uani 1 1 d . . . . .
H9 H 0.159338 0.702251 0.244464 0.015 Uiso 1 1 calc R U . . .
C10 C 0.22966(19) 0.59099(13) 0.20463(7) 0.0131(3) Uani 1 1 d . . . . .
H10 H 0.157358 0.554920 0.221507 0.016 Uiso 1 1 calc R U . . .
C11 C 0.4359(2) 0.78471(13) 0.17564(7) 0.0145(3) Uani 1 1 d . . . . .
H11 H 0.468299 0.849303 0.176868 0.017 Uiso 1 1 calc R U . . .
C12 C 0.3096(2) 0.53491(13) 0.17000(7) 0.0146(3) Uani 1 1 d . . . . .
H12 H 0.276027 0.470630 0.168246 0.017 Uiso 1 1 calc R U . . .
C13 C 0.3168(2) 0.76832(13) 0.20764(7) 0.0131(3) Uani 1 1 d . . . . .
H13 H 0.286769 0.824750 0.224859 0.016 Uiso 1 1 calc R U . . .
C14 C 0.5186(2) 0.72763(15) 0.14215(7) 0.0158(3) Uani 1 1 d . . . . .
H14 H 0.594517 0.762725 0.126748 0.019 Uiso 1 1 calc R U . . .
C15 C 0.4273(2) 0.55150(14) 0.13740(7) 0.0158(3) Uani 1 1 d . . . . .
H15 H 0.453484 0.495989 0.118599 0.019 Uiso 1 1 calc R U . . .
C16 C 0.5153(2) 0.63105(15) 0.12614(7) 0.0164(3) Uani 1 1 d . . . . .
H16 H 0.589004 0.616305 0.102410 0.020 Uiso 1 1 calc R U . . .
C17 C 0.7260(2) 0.53198(13) 0.32901(8) 0.0189(4) Uani 1 1 d . . . . .
H17 H 0.726497 0.467236 0.340277 0.023 Uiso 1 1 calc R U . . .
C18 C 0.8569(2) 0.62714(16) 0.25714(7) 0.0184(4) Uani 1 1 d . . . . .
H18 H 0.923976 0.611201 0.231244 0.022 Uiso 1 1 calc R U . . .
C19 C 0.6334(2) 0.59023(15) 0.35798(8) 0.0184(4) Uani 1 1 d . . . . .
H19 H 0.587454 0.555881 0.384636 0.022 Uiso 1 1 calc R U . . .
C20 C 0.6313(2) 0.76744(14) 0.32661(8) 0.0172(4) Uani 1 1 d . . . . .
H20 H 0.582061 0.824125 0.336472 0.021 Uiso 1 1 calc R U . . .
C21 C 0.8181(2) 0.54725(14) 0.28725(8) 0.0188(4) Uani 1 1 d . . . . .
H21 H 0.865395 0.490188 0.276836 0.023 Uiso 1 1 calc R U . . .
C22 C 0.7256(2) 0.78296(13) 0.28536(8) 0.0175(4) Uani 1 1 d . . . . .
H22 H 0.726009 0.847865 0.274365 0.021 Uiso 1 1 calc R U . . .
C23 C 0.8192(2) 0.72501(15) 0.25666(7) 0.0178(4) Uani 1 1 d . . . . .
H23 H 0.868283 0.760014 0.230977 0.021 Uiso 1 1 calc R U . . .
C24 C 0.59304(19) 0.68759(16) 0.35662(7) 0.0179(3) Uani 1 1 d . . . . .
H24 H 0.523769 0.703051 0.381863 0.021 Uiso 1 1 calc R U . . .
C25 C 1.1216(2) 0.56009(14) 0.43495(7) 0.0156(3) Uani 1 1 d . . . . .
H25A H 1.062620 0.507922 0.449646 0.019 Uiso 1 1 calc R U . . .
H25B H 1.114289 0.617267 0.457222 0.019 Uiso 1 1 calc R U . . .
C26 C 1.1720(2) 0.53864(16) 0.34688(8) 0.0216(4) Uani 1 1 d . . . . .
H26A H 1.226075 0.588582 0.328176 0.026 Uiso 1 1 calc R U . . .
H26B H 1.118057 0.498922 0.321718 0.026 Uiso 1 1 calc R U . . .
C27 C 1.2743(2) 0.47716(15) 0.37839(9) 0.0216(4) Uani 1 1 d . . . . .
H27A H 1.371519 0.474971 0.363038 0.026 Uiso 1 1 calc R U . . .
H27B H 1.237039 0.411003 0.381922 0.026 Uiso 1 1 calc R U . . .
C28 C 1.2776(2) 0.52900(15) 0.42988(8) 0.0199(4) Uani 1 1 d . . . . .
H28A H 1.307075 0.485392 0.458039 0.024 Uiso 1 1 calc R U . . .
H28B H 1.343622 0.584818 0.429322 0.024 Uiso 1 1 calc R U . . .
C29 C 0.8338(2) 0.83560(15) 0.45080(8) 0.0221(4) Uani 1 1 d . . . . .
H29A H 0.819066 0.872251 0.418696 0.027 Uiso 1 1 calc R U . . .
H29B H 0.913504 0.865530 0.470745 0.027 Uiso 1 1 calc R U . . .
C30 C 0.8162(2) 0.68121(16) 0.48263(8) 0.0227(4) Uani 1 1 d . . . . .
H30A H 0.889998 0.679662 0.510378 0.027 Uiso 1 1 calc R U . . .
H30B H 0.793823 0.614621 0.472106 0.027 Uiso 1 1 calc R U . . .
C31 C 0.6965(3) 0.8336(2) 0.48167(12) 0.0391(6) Uani 1 1 d . . . . .
H31A H 0.703672 0.878379 0.511014 0.047 Uiso 1 1 calc R U . . .
H31B H 0.612330 0.852073 0.460084 0.047 Uiso 1 1 calc R U . . .
C32 C 0.6815(3) 0.7320(2) 0.50012(11) 0.0369(6) Uani 1 1 d . . . . .
H32A H 0.594115 0.701719 0.485015 0.044 Uiso 1 1 calc R U . . .
H32B H 0.674498 0.730016 0.537902 0.044 Uiso 1 1 calc R U . . .
C33 C 1.0835(2) 0.88588(14) 0.32178(8) 0.0176(4) Uani 1 1 d . . . . .
H33A H 1.009038 0.933829 0.330679 0.021 Uiso 1 1 calc R U . . .
H33B H 1.073000 0.869729 0.285004 0.021 Uiso 1 1 calc R U . . .
C34 C 1.2559(2) 0.89520(14) 0.38907(7) 0.0182(4) Uani 1 1 d . . . . .
H34A H 1.359861 0.892461 0.398361 0.022 Uiso 1 1 calc R U . . .
H34B H 1.206321 0.939825 0.412522 0.022 Uiso 1 1 calc R U . . .
C35 C 1.2336(2) 0.92444(15) 0.33333(7) 0.0187(4) Uani 1 1 d . . . . .
H35A H 1.237378 0.994946 0.329253 0.022 Uiso 1 1 calc R U . . .
H35B H 1.306669 0.894588 0.311015 0.022 Uiso 1 1 calc R U . . .
C36 C 1.1879(2) 0.79668(15) 0.39009(8) 0.0202(4) Uani 1 1 d . . . . .
H36A H 1.258807 0.747077 0.380268 0.024 Uiso 1 1 calc R U . . .
H36B H 1.151730 0.781731 0.424715 0.024 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
Ca1 O2 2.3694(13) . ?
Ca1 O3 2.3766(13) . ?
Ca1 O1 2.3980(13) . ?
Ca1 C17 2.6419(18) . ?
Ca1 C21 2.6420(19) . ?
Ca1 C19 2.6490(19) . ?
Ca1 C18 2.6496(19) . ?
Ca1 C23 2.651(2) . ?
Ca1 C22 2.6625(19) . ?
Ca1 C24 2.6727(18) . ?
Ca1 C20 2.6766(19) . ?
K1 C18 2.9776(19) . ?
K1 C21 2.9933(19) . ?
K1 C23 2.9992(19) . ?
K1 C22 3.0272(19) . ?
K1 C9 3.0377(18) . ?
K1 C17 3.0417(19) . ?
K1 C13 3.0469(18) . ?
K1 C20 3.0534(19) . ?
K1 C10 3.0544(18) . ?
K1 C11 3.0626(18) . ?
K1 C24 3.0749(19) . ?
K1 C19 3.082(2) . ?
Er1 C5 2.593(2) . ?
Er1 C3 2.597(2) . ?
Er1 C2 2.6026(19) . ?
Er1 C6 2.606(2) . ?
Er1 C4 2.6086(19) . ?
Er1 C1 2.6102(19) . ?
Er1 C7 2.614(2) . ?
Er1 C8 2.617(2) . ?
Er1 C12 2.6304(18) . ?
Er1 C13 2.6329(18) . ?
Er1 C15 2.6343(18) . ?
Er1 C11 2.6443(18) . ?
O1 C25 1.453(2) . ?
O1 C26 1.454(2) . ?
O2 C30 1.440(2) . ?
O2 C29 1.447(2) . ?
O3 C33 1.450(2) . ?
O3 C36 1.456(2) . ?
C1 C3 1.410(3) . ?
C1 C2 1.411(3) . ?
C1 H1 0.9500 . ?
C2 C4 1.412(3) . ?
C2 H2 0.9500 . ?
C3 C5 1.409(3) . ?
C3 H3 0.9500 . ?
C4 C7 1.409(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.408(4) . ?
C5 H5 0.9500 . ?
C6 C8 1.401(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.407(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.411(3) . ?
C9 C13 1.412(3) . ?
C9 H9 0.9500 . ?
C10 C12 1.412(3) . ?
C10 H10 0.9500 . ?
C11 C13 1.410(3) . ?
C11 C14 1.414(3) . ?
C11 H11 0.9500 . ?
C12 C15 1.410(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C16 1.411(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.410(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C19 1.408(3) . ?
C17 C21 1.408(3) . ?
C17 H17 0.9500 . ?
C18 C23 1.409(3) . ?
C18 C21 1.413(3) . ?
C18 H18 0.9500 . ?
C19 C24 1.409(3) . ?
C19 H19 0.9500 . ?
C20 C24 1.410(3) . ?
C20 C22 1.411(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.408(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C28 1.515(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.513(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.527(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C31 1.514(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C32 1.509(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.504(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C35 1.517(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.512(3) . ?
C34 C35 1.523(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ca1 O3 81.24(5) . . ?
O2 Ca1 O1 85.96(5) . . ?
O3 Ca1 O1 82.48(5) . . ?
O2 Ca1 C17 116.03(6) . . ?
O3 Ca1 C17 160.72(6) . . ?
O1 Ca1 C17 89.98(5) . . ?
O2 Ca1 C21 146.01(6) . . ?
O3 Ca1 C21 130.33(6) . . ?
O1 Ca1 C21 86.47(5) . . ?
C17 Ca1 C21 30.92(7) . . ?
O2 Ca1 C19 92.85(6) . . ?
O3 Ca1 C19 166.48(6) . . ?
O1 Ca1 C19 109.36(6) . . ?
C17 Ca1 C19 30.87(7) . . ?
C21 Ca1 C19 58.91(7) . . ?
O2 Ca1 C18 171.68(5) . . ?
O3 Ca1 C18 104.75(6) . . ?
O1 Ca1 C18 100.42(6) . . ?
C17 Ca1 C18 59.09(7) . . ?
C21 Ca1 C18 30.97(7) . . ?
C19 Ca1 C18 80.05(6) . . ?
O2 Ca1 C23 145.73(6) . . ?
O3 Ca1 C23 89.93(5) . . ?
O1 Ca1 C23 125.84(6) . . ?
C17 Ca1 C23 80.12(6) . . ?
C21 Ca1 C23 58.97(6) . . ?
C19 Ca1 C23 88.19(6) . . ?
C18 Ca1 C23 30.84(7) . . ?
O2 Ca1 C22 116.07(6) . . ?
O3 Ca1 C22 91.89(5) . . ?
O1 Ca1 C22 156.28(6) . . ?
C17 Ca1 C22 87.92(6) . . ?
C21 Ca1 C22 79.68(6) . . ?
C19 Ca1 C22 79.74(6) . . ?
C18 Ca1 C22 58.65(6) . . ?
C23 Ca1 C22 30.72(6) . . ?
O2 Ca1 C24 84.04(5) . . ?
O3 Ca1 C24 135.92(6) . . ?
O1 Ca1 C24 137.55(6) . . ?
C17 Ca1 C24 58.62(7) . . ?
C21 Ca1 C24 79.49(6) . . ?
C19 Ca1 C24 30.70(7) . . ?
C18 Ca1 C24 87.64(6) . . ?
C23 Ca1 C24 79.55(6) . . ?
C22 Ca1 C24 58.49(6) . . ?
O2 Ca1 C20 93.24(6) . . ?
O3 Ca1 C20 109.39(6) . . ?
O1 Ca1 C20 167.87(6) . . ?
C17 Ca1 C20 79.48(6) . . ?
C21 Ca1 C20 87.49(6) . . ?
C19 Ca1 C20 58.55(6) . . ?
C18 Ca1 C20 79.40(6) . . ?
C23 Ca1 C20 58.55(6) . . ?
C22 Ca1 C20 30.65(6) . . ?
C24 Ca1 C20 30.56(6) . . ?
O2 Ca1 K1 128.96(4) . . ?
O3 Ca1 K1 132.00(3) . . ?
O1 Ca1 K1 128.86(3) . . ?
C17 Ca1 K1 44.10(4) . . ?
C21 Ca1 K1 43.04(4) . . ?
C19 Ca1 K1 45.01(4) . . ?
C18 Ca1 K1 42.72(4) . . ?
C23 Ca1 K1 43.20(4) . . ?
C22 Ca1 K1 43.85(4) . . ?
C24 Ca1 K1 44.92(4) . . ?
C20 Ca1 K1 44.46(4) . . ?
C18 K1 C21 27.38(6) . . ?
C18 K1 C23 27.28(6) . . ?
C21 K1 C23 51.54(6) . . ?
C18 K1 C22 51.34(6) . . ?
C21 K1 C22 68.72(5) . . ?
C23 K1 C22 27.01(6) . . ?
C18 K1 C9 159.21(6) . . ?
C21 K1 C9 170.98(6) . . ?
C23 K1 C9 132.86(6) . . ?
C22 K1 C9 112.29(5) . . ?
C18 K1 C17 51.37(6) . . ?
C21 K1 C17 26.98(6) . . ?
C23 K1 C17 68.65(5) . . ?
C22 K1 C17 74.71(5) . . ?
C9 K1 C17 144.00(6) . . ?
C18 K1 C13 132.38(6) . . ?
C21 K1 C13 157.71(5) . . ?
C23 K1 C13 106.51(6) . . ?
C22 K1 C13 89.49(5) . . ?
C9 K1 C13 26.83(5) . . ?
C17 K1 C13 152.41(5) . . ?
C18 K1 C20 68.67(5) . . ?
C21 K1 C20 74.91(5) . . ?
C23 K1 C20 50.98(6) . . ?
C22 K1 C20 26.84(6) . . ?
C9 K1 C20 101.95(5) . . ?
C17 K1 C20 67.82(5) . . ?
C13 K1 C20 87.83(5) . . ?
C18 K1 C10 163.58(5) . . ?
C21 K1 C10 151.76(5) . . ?
C23 K1 C10 154.98(5) . . ?
C22 K1 C10 138.99(5) . . ?
C9 K1 C10 26.79(5) . . ?
C17 K1 C10 136.07(5) . . ?
C13 K1 C10 50.51(5) . . ?
C20 K1 C10 126.45(5) . . ?
C18 K1 C11 109.52(6) . . ?
C21 K1 C11 136.89(6) . . ?
C23 K1 C11 87.47(5) . . ?
C22 K1 C11 79.63(5) . . ?
C9 K1 C11 50.63(5) . . ?
C17 K1 C11 154.26(5) . . ?
C13 K1 C11 26.69(5) . . ?
C20 K1 C11 89.97(5) . . ?
C10 K1 C11 67.53(5) . . ?
C18 K1 C24 75.00(5) . . ?
C21 K1 C24 68.09(5) . . ?
C23 K1 C24 68.20(5) . . ?
C22 K1 C24 50.57(6) . . ?
C9 K1 C24 105.25(5) . . ?
C17 K1 C24 50.34(6) . . ?
C13 K1 C24 102.19(5) . . ?
C20 K1 C24 26.60(6) . . ?
C10 K1 C24 121.33(5) . . ?
C11 K1 C24 112.74(6) . . ?
C18 K1 C19 68.41(5) . . ?
C21 K1 C19 50.69(6) . . ?
C23 K1 C19 74.66(5) . . ?
C22 K1 C19 67.74(5) . . ?
C9 K1 C19 120.78(5) . . ?
C17 K1 C19 26.58(6) . . ?
C13 K1 C19 126.24(5) . . ?
C20 K1 C19 50.24(5) . . ?
C10 K1 C19 125.01(5) . . ?
C11 K1 C19 139.14(6) . . ?
C24 K1 C19 26.46(6) . . ?
C5 Er1 C3 31.51(8) . . ?
C5 Er1 C2 81.76(7) . . ?
C3 Er1 C2 60.13(7) . . ?
C5 Er1 C6 31.42(8) . . ?
C3 Er1 C6 60.05(8) . . ?
C2 Er1 C6 89.91(6) . . ?
C5 Er1 C4 90.13(6) . . ?
C3 Er1 C4 81.72(7) . . ?
C2 Er1 C4 31.44(7) . . ?
C6 Er1 C4 81.40(7) . . ?
C5 Er1 C1 60.04(7) . . ?
C3 Er1 C1 31.41(7) . . ?
C2 Er1 C1 31.42(7) . . ?
C6 Er1 C1 81.40(7) . . ?
C4 Er1 C1 59.99(7) . . ?
C5 Er1 C7 81.38(7) . . ?
C3 Er1 C7 89.82(7) . . ?
C2 Er1 C7 59.86(7) . . ?
C6 Er1 C7 59.66(8) . . ?
C4 Er1 C7 31.30(7) . . ?
C1 Er1 C7 81.25(7) . . ?
C5 Er1 C8 59.75(8) . . ?
C3 Er1 C8 81.29(7) . . ?
C2 Er1 C8 81.26(7) . . ?
C6 Er1 C8 31.13(8) . . ?
C4 Er1 C8 59.76(7) . . ?
C1 Er1 C8 89.47(7) . . ?
C7 Er1 C8 31.21(7) . . ?
C5 Er1 C12 119.02(7) . . ?
C3 Er1 C12 147.35(7) . . ?
C2 Er1 C12 150.02(7) . . ?
C6 Er1 C12 98.20(7) . . ?
C4 Er1 C12 121.35(6) . . ?
C1 Er1 C12 178.57(7) . . ?
C7 Er1 C12 99.76(6) . . ?
C8 Er1 C12 90.88(6) . . ?
C5 Er1 C13 149.38(7) . . ?
C3 Er1 C13 121.04(7) . . ?
C2 Er1 C13 91.25(6) . . ?
C6 Er1 C13 178.73(6) . . ?
C4 Er1 C13 99.34(6) . . ?
C1 Er1 C13 99.86(6) . . ?
C7 Er1 C13 120.59(7) . . ?
C8 Er1 C13 148.69(7) . . ?
C12 Er1 C13 80.53(6) . . ?
C5 Er1 C15 97.56(6) . . ?
C3 Er1 C15 118.90(7) . . ?
C2 Er1 C15 178.90(7) . . ?
C6 Er1 C15 89.95(6) . . ?
C4 Er1 C15 149.56(7) . . ?
C1 Er1 C15 147.50(7) . . ?
C7 Er1 C15 120.94(7) . . ?
C8 Er1 C15 99.16(6) . . ?
C12 Er1 C15 31.07(6) . . ?
C13 Er1 C15 88.90(6) . . ?
C5 Er1 C11 120.73(7) . . ?
C3 Er1 C11 99.35(7) . . ?
C2 Er1 C11 99.27(6) . . ?
C6 Er1 C11 149.16(7) . . ?
C4 Er1 C11 120.55(6) . . ?
C1 Er1 C11 91.21(6) . . ?
C7 Er1 C11 148.88(7) . . ?
C8 Er1 C11 179.31(6) . . ?
C12 Er1 C11 88.43(6) . . ?
C13 Er1 C11 31.00(6) . . ?
C15 Er1 C11 80.31(6) . . ?
C25 O1 C26 109.33(14) . . ?
C25 O1 Ca1 129.94(11) . . ?
C26 O1 Ca1 120.50(11) . . ?
C30 O2 C29 106.62(15) . . ?
C30 O2 Ca1 126.71(12) . . ?
C29 O2 Ca1 119.81(12) . . ?
C33 O3 C36 109.38(13) . . ?
C33 O3 Ca1 129.47(10) . . ?
C36 O3 Ca1 121.03(10) . . ?
C3 C1 C2 134.9(2) . . ?
C3 C1 Er1 73.79(11) . . ?
C2 C1 Er1 74.00(11) . . ?
C3 C1 H1 112.6 . . ?
C2 C1 H1 112.6 . . ?
Er1 C1 H1 136.3 . . ?
C1 C2 C4 135.08(19) . . ?
C1 C2 Er1 74.59(11) . . ?
C4 C2 Er1 74.51(11) . . ?
C1 C2 H2 112.5 . . ?
C4 C2 H2 112.5 . . ?
Er1 C2 H2 134.2 . . ?
C5 C3 C1 134.9(2) . . ?
C5 C3 Er1 74.08(12) . . ?
C1 C3 Er1 74.80(11) . . ?
C5 C3 H3 112.5 . . ?
C1 C3 H3 112.5 . . ?
Er1 C3 H3 134.4 . . ?
C7 C4 C2 134.65(19) . . ?
C7 C4 Er1 74.56(11) . . ?
C2 C4 Er1 74.05(11) . . ?
C7 C4 H4 112.7 . . ?
C2 C4 H4 112.7 . . ?
Er1 C4 H4 134.6 . . ?
C6 C5 C3 135.1(2) . . ?
C6 C5 Er1 74.80(12) . . ?
C3 C5 Er1 74.41(11) . . ?
C6 C5 H5 112.5 . . ?
C3 C5 H5 112.5 . . ?
Er1 C5 H5 134.0 . . ?
C8 C6 C5 135.0(2) . . ?
C8 C6 Er1 74.87(12) . . ?
C5 C6 Er1 73.78(12) . . ?
C8 C6 H6 112.5 . . ?
C5 C6 H6 112.5 . . ?
Er1 C6 H6 134.9 . . ?
C8 C7 C4 135.2(2) . . ?
C8 C7 Er1 74.52(12) . . ?
C4 C7 Er1 74.14(12) . . ?
C8 C7 H7 112.4 . . ?
C4 C7 H7 112.4 . . ?
Er1 C7 H7 135.1 . . ?
C6 C8 C7 135.2(2) . . ?
C6 C8 Er1 74.00(12) . . ?
C7 C8 Er1 74.28(12) . . ?
C6 C8 H8 112.4 . . ?
C7 C8 H8 112.4 . . ?
Er1 C8 H8 135.8 . . ?
C10 C9 C13 134.47(17) . . ?
C10 C9 Er1 74.54(10) . . ?
C13 C9 Er1 73.96(10) . . ?
C10 C9 K1 77.27(10) . . ?
C13 C9 K1 76.95(10) . . ?
Er1 C9 K1 100.25(5) . . ?
C10 C9 H9 112.8 . . ?
C13 C9 H9 112.8 . . ?
Er1 C9 H9 134.5 . . ?
K1 C9 H9 125.2 . . ?
C9 C10 C12 135.18(17) . . ?
C9 C10 Er1 74.53(10) . . ?
C12 C10 Er1 73.85(10) . . ?
C9 C10 K1 75.95(10) . . ?
C12 C10 K1 79.07(10) . . ?
Er1 C10 K1 99.83(6) . . ?
C9 C10 H10 112.4 . . ?
C12 C10 H10 112.4 . . ?
Er1 C10 H10 135.6 . . ?
K1 C10 H10 124.6 . . ?
C13 C11 C14 135.05(17) . . ?
C13 C11 Er1 74.06(10) . . ?
C14 C11 Er1 75.14(11) . . ?
C13 C11 K1 76.04(10) . . ?
C14 C11 K1 77.79(11) . . ?
Er1 C11 K1 99.67(6) . . ?
C13 C11 H11 112.5 . . ?
C14 C11 H11 112.5 . . ?
Er1 C11 H11 134.0 . . ?
K1 C11 H11 126.3 . . ?
C15 C12 C10 135.28(17) . . ?
C15 C12 Er1 74.62(10) . . ?
C10 C12 Er1 75.11(10) . . ?
C15 C12 K1 78.48(11) . . ?
C10 C12 K1 74.48(10) . . ?
Er1 C12 K1 98.73(6) . . ?
C15 C12 H12 112.4 . . ?
C10 C12 H12 112.4 . . ?
Er1 C12 H12 133.3 . . ?
K1 C12 H12 127.9 . . ?
C11 C13 C9 135.12(17) . . ?
C11 C13 Er1 74.95(10) . . ?
C9 C13 Er1 75.01(10) . . ?
C11 C13 K1 77.28(10) . . ?
C9 C13 K1 76.22(10) . . ?
Er1 C13 K1 100.33(6) . . ?
C11 C13 H13 112.4 . . ?
C9 C13 H13 112.4 . . ?
Er1 C13 H13 132.8 . . ?
K1 C13 H13 126.9 . . ?
C16 C14 C11 135.31(17) . . ?
C16 C14 Er1 74.65(11) . . ?
C11 C14 Er1 73.93(10) . . ?
C16 C14 K1 78.60(11) . . ?
C11 C14 K1 75.63(11) . . ?
Er1 C14 K1 98.64(6) . . ?
C16 C14 H14 112.3 . . ?
C11 C14 H14 112.3 . . ?
Er1 C14 H14 135.4 . . ?
K1 C14 H14 125.9 . . ?
C16 C15 C12 135.05(17) . . ?
C16 C15 Er1 75.59(11) . . ?
C12 C15 Er1 74.31(10) . . ?
C16 C15 K1 76.36(11) . . ?
C12 C15 K1 75.51(11) . . ?
Er1 C15 K1 97.72(6) . . ?
C16 C15 H15 112.5 . . ?
C12 C15 H15 112.5 . . ?
Er1 C15 H15 132.8 . . ?
K1 C15 H15 129.5 . . ?
C15 C16 C14 134.47(17) . . ?
C15 C16 Er1 73.53(10) . . ?
C14 C16 Er1 74.59(11) . . ?
C15 C16 K1 77.71(11) . . ?
C14 C16 K1 75.20(11) . . ?
Er1 C16 K1 97.58(6) . . ?
C15 C16 H16 112.8 . . ?
C14 C16 H16 112.8 . . ?
Er1 C16 H16 135.2 . . ?
K1 C16 H16 127.2 . . ?
C19 C17 C21 134.97(18) . . ?
C19 C17 Ca1 74.84(11) . . ?
C21 C17 Ca1 74.55(11) . . ?
C19 C17 K1 78.31(11) . . ?
C21 C17 K1 74.60(11) . . ?
Ca1 C17 K1 98.71(6) . . ?
C19 C17 H17 112.5 . . ?
C21 C17 H17 112.5 . . ?
Ca1 C17 H17 133.6 . . ?
K1 C17 H17 127.7 . . ?
C23 C18 C21 134.78(18) . . ?
C23 C18 Ca1 74.65(11) . . ?
C21 C18 Ca1 74.22(11) . . ?
C23 C18 K1 77.22(11) . . ?
C21 C18 K1 76.93(11) . . ?
Ca1 C18 K1 100.14(6) . . ?
C23 C18 H18 112.6 . . ?
C21 C18 H18 112.6 . . ?
Ca1 C18 H18 134.3 . . ?
K1 C18 H18 125.6 . . ?
C17 C19 C24 134.89(18) . . ?
C17 C19 Ca1 74.29(11) . . ?
C24 C19 Ca1 75.57(10) . . ?
C17 C19 K1 75.11(11) . . ?
C24 C19 K1 76.49(11) . . ?
Ca1 C19 K1 97.56(6) . . ?
C17 C19 H19 112.6 . . ?
C24 C19 H19 112.6 . . ?
Ca1 C19 H19 132.7 . . ?
K1 C19 H19 129.8 . . ?
C24 C20 C22 135.03(18) . . ?
C24 C20 Ca1 74.56(11) . . ?
C22 C20 Ca1 74.12(11) . . ?
C24 C20 K1 77.55(11) . . ?
C22 C20 K1 75.55(11) . . ?
Ca1 C20 K1 97.65(6) . . ?
C24 C20 H20 112.5 . . ?
C22 C20 H20 112.5 . . ?
Ca1 C20 H20 134.9 . . ?
K1 C20 H20 127.4 . . ?
C17 C21 C18 135.28(18) . . ?
C17 C21 Ca1 74.54(11) . . ?
C18 C21 Ca1 74.81(11) . . ?
C17 C21 K1 78.43(11) . . ?
C18 C21 K1 75.70(11) . . ?
Ca1 C21 K1 99.92(6) . . ?
C17 C21 H21 112.4 . . ?
C18 C21 H21 112.4 . . ?
Ca1 C21 H21 134.0 . . ?
K1 C21 H21 126.0 . . ?
C23 C22 C20 135.12(18) . . ?
C23 C22 Ca1 74.20(11) . . ?
C20 C22 Ca1 75.23(11) . . ?
C23 C22 K1 75.39(11) . . ?
C20 C22 K1 77.61(11) . . ?
Ca1 C22 K1 98.60(6) . . ?
C23 C22 H22 112.4 . . ?
C20 C22 H22 112.4 . . ?
Ca1 C22 H22 133.7 . . ?
K1 C22 H22 127.7 . . ?
C22 C23 C18 134.89(18) . . ?
C22 C23 Ca1 75.08(11) . . ?
C18 C23 Ca1 74.51(11) . . ?
C22 C23 K1 77.60(11) . . ?
C18 C23 K1 75.51(11) . . ?
Ca1 C23 K1 99.55(6) . . ?
C22 C23 H23 112.6 . . ?
C18 C23 H23 112.6 . . ?
Ca1 C23 H23 133.1 . . ?
K1 C23 H23 127.3 . . ?
C19 C24 C20 135.01(18) . . ?
C19 C24 Ca1 73.72(11) . . ?
C20 C24 Ca1 74.88(10) . . ?
C19 C24 K1 77.05(11) . . ?
C20 C24 K1 75.85(11) . . ?
Ca1 C24 K1 97.22(6) . . ?
C19 C24 H24 112.5 . . ?
C20 C24 H24 112.5 . . ?
Ca1 C24 H24 135.0 . . ?
K1 C24 H24 127.8 . . ?
O1 C25 C28 105.05(15) . . ?
O1 C25 H25A 110.7 . . ?
C28 C25 H25A 110.7 . . ?
O1 C25 H25B 110.7 . . ?
C28 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
O1 C26 C27 106.02(16) . . ?
O1 C26 H26A 110.5 . . ?
C27 C26 H26A 110.5 . . ?
O1 C26 H26B 110.5 . . ?
C27 C26 H26B 110.5 . . ?
H26A C26 H26B 108.7 . . ?
C26 C27 C28 102.47(16) . . ?
C26 C27 H27A 111.3 . . ?
C28 C27 H27A 111.3 . . ?
C26 C27 H27B 111.3 . . ?
C28 C27 H27B 111.3 . . ?
H27A C27 H27B 109.2 . . ?
C25 C28 C27 101.76(15) . . ?
C25 C28 H28A 111.4 . . ?
C27 C28 H28A 111.4 . . ?
C25 C28 H28B 111.4 . . ?
C27 C28 H28B 111.4 . . ?
H28A C28 H28B 109.3 . . ?
O2 C29 C31 105.51(18) . . ?
O2 C29 H29A 110.6 . . ?
C31 C29 H29A 110.6 . . ?
O2 C29 H29B 110.6 . . ?
C31 C29 H29B 110.6 . . ?
H29A C29 H29B 108.8 . . ?
O2 C30 C32 105.09(18) . . ?
O2 C30 H30A 110.7 . . ?
C32 C30 H30A 110.7 . . ?
O2 C30 H30B 110.7 . . ?
C32 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
C32 C31 C29 105.6(2) . . ?
C32 C31 H31A 110.6 . . ?
C29 C31 H31A 110.6 . . ?
C32 C31 H31B 110.6 . . ?
C29 C31 H31B 110.6 . . ?
H31A C31 H31B 108.7 . . ?
C31 C32 C30 105.4(2) . . ?
C31 C32 H32A 110.7 . . ?
C30 C32 H32A 110.7 . . ?
C31 C32 H32B 110.7 . . ?
C30 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
O3 C33 C35 105.62(15) . . ?
O3 C33 H33A 110.6 . . ?
C35 C33 H33A 110.6 . . ?
O3 C33 H33B 110.6 . . ?
C35 C33 H33B 110.6 . . ?
H33A C33 H33B 108.7 . . ?
C36 C34 C35 102.05(15) . . ?
C36 C34 H34A 111.4 . . ?
C35 C34 H34A 111.4 . . ?
C36 C34 H34B 111.4 . . ?
C35 C34 H34B 111.4 . . ?
H34A C34 H34B 109.2 . . ?
C33 C35 C34 102.01(15) . . ?
C33 C35 H35A 111.4 . . ?
C34 C35 H35A 111.4 . . ?
C33 C35 H35B 111.4 . . ?
C34 C35 H35B 111.4 . . ?
H35A C35 H35B 109.2 . . ?
O3 C36 C34 105.34(15) . . ?
O3 C36 H36A 110.7 . . ?
C34 C36 H36A 110.7 . . ?
O3 C36 H36B 110.7 . . ?
C34 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?

_refine_diff_density_max         0.974
_refine_diff_density_min         -1.897
_refine_diff_density_rms         0.131


####################################################################### 
# 
# 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. 
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#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2090493'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2021-06-17 deposited with the CCDC.	2022-02-18 downloaded from the CCDC.
;

#=====================================================================
# start Validation Reply Form

_vrf_PLAT971_3                   
;
PROBLEM: Check Calcd Residual Density    
RESPONSE: These residual densities are 
very close to heavy metal Dy cation, which are 
caused by Fourier truncation errors
and are artefactual electron densities. 
;

# end Validation Reply Form
#=====================================================================

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H48 Ca Dy K O3'
_chemical_formula_sum            'C36 H48 Ca Dy K O3'
_chemical_formula_weight         770.42

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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'

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

_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.
;

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                   9.2628(5)
_cell_length_b                   13.9533(7)
_cell_length_c                   26.1417(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.377(2)
_cell_angle_gamma                90
_cell_volume                     3378.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9728
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      25.01

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             1572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.520
_shelx_estimated_absorpt_T_min   0.440
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7730
_exptl_absorpt_correction_T_max  0.8653
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was 
used for absorption correction. 
Krause, L., Herbst-Irmer, R., 
Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            74320
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.748
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_full        25.045
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5954
_reflns_number_gt                5036
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Xshell v.6.3.1 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²+45.4166P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5954
_refine_ls_number_parameters     373
_refine_ls_number_restraints     849
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1313
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Dy1 Dy 0.24353(4) 0.30918(2) 0.11891(2) 0.01123(12) Uani 1 1 d . . . . .
Ca1 Ca 0.88100(15) 0.31685(10) 0.35360(5) 0.0100(3) Uani 1 1 d . . . . .
K1 K 0.53798(17) 0.38028(12) 0.24612(6) 0.0161(4) Uani 1 1 d . . . . .
O1 O 0.8653(6) 0.2646(4) 0.43969(19) 0.0157(11) Uani 1 1 d . . . . .
O2 O 1.0725(5) 0.4185(4) 0.38324(19) 0.0152(11) Uani 1 1 d . . . . .
O3 O 1.0685(6) 0.2004(4) 0.3530(2) 0.0176(11) Uani 1 1 d . . . . .
C1 C 0.1834(9) 0.1541(6) 0.0664(3) 0.0205(16) Uani 1 1 d . . . . .
H1 H 0.216886 0.089726 0.066953 0.025 Uiso 1 1 calc R U . . .
C2 C 0.0642(9) 0.1686(6) 0.0990(3) 0.0194(16) Uani 1 1 d . . . . .
H2 H 0.037219 0.112068 0.116814 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2632(9) 0.2122(6) 0.0337(3) 0.0239(17) Uani 1 1 d . . . . .
H3 H 0.338346 0.177789 0.017310 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2600(9) 0.3091(7) 0.0189(3) 0.0259(17) Uani 1 1 d . . . . .
H4 H 0.334270 0.325338 -0.004381 0.031 Uiso 1 1 calc R U . . .
C5 C -0.0237(8) 0.2477(6) 0.1113(3) 0.0205(16) Uani 1 1 d . . . . .
H5 H -0.096543 0.231900 0.135273 0.025 Uiso 1 1 calc R U . . .
C6 C -0.0289(9) 0.3444(6) 0.0963(3) 0.0226(17) Uani 1 1 d . . . . .
H6 H -0.105002 0.378577 0.112270 0.027 Uiso 1 1 calc R U . . .
C7 C 0.1699(10) 0.3881(6) 0.0313(3) 0.0266(17) Uani 1 1 d . . . . .
H7 H 0.196308 0.444758 0.013556 0.032 Uiso 1 1 calc R U . . .
C8 C 0.0522(9) 0.4021(6) 0.0632(3) 0.0256(17) Uani 1 1 d . . . . .
H8 H 0.018519 0.466414 0.062425 0.031 Uiso 1 1 calc R U . . .
C9 C 0.2316(8) 0.4100(5) 0.2056(3) 0.0147(10) Uani 1 1 d . . . . .
H9 H 0.160452 0.446321 0.222972 0.018 Uiso 1 1 calc R U . . .
C10 C 0.4380(8) 0.2163(5) 0.1763(3) 0.0125(14) Uani 1 1 d . . . . .
H10 H 0.471458 0.152033 0.177933 0.015 Uiso 1 1 calc R U . . .
C11 C 0.2333(8) 0.3142(6) 0.2208(3) 0.0134(14) Uani 1 1 d . . . . .
H11 H 0.160731 0.299750 0.245136 0.016 Uiso 1 1 calc R U . . .
C12 C 0.3193(8) 0.2332(5) 0.2081(3) 0.0142(14) Uani 1 1 d . . . . .
H12 H 0.288845 0.176852 0.225269 0.017 Uiso 1 1 calc R U . . .
C13 C 0.3110(8) 0.4659(5) 0.1703(3) 0.0122(14) Uani 1 1 d . . . . .
H13 H 0.276312 0.529859 0.168081 0.015 Uiso 1 1 calc R U . . .
C14 C 0.4290(8) 0.4493(5) 0.1379(3) 0.0156(15) Uani 1 1 d . . . . .
H14 H 0.455102 0.504927 0.119155 0.019 Uiso 1 1 calc R U . . .
C15 C 0.5194(8) 0.2739(5) 0.1422(3) 0.0147(10) Uani 1 1 d . . . . .
H15 H 0.593676 0.238525 0.125918 0.018 Uiso 1 1 calc R U . . .
C16 C 0.5172(8) 0.3709(6) 0.1265(3) 0.0165(15) Uani 1 1 d . . . . .
H16 H 0.591931 0.386159 0.103193 0.020 Uiso 1 1 calc R U . . .
C17 C 0.8200(8) 0.4547(6) 0.2880(3) 0.0182(15) Uani 1 1 d . . . . .
H17 H 0.869560 0.511336 0.278259 0.022 Uiso 1 1 calc R U . . .
C18 C 0.8193(9) 0.2776(6) 0.2568(3) 0.0193(15) Uani 1 1 d . . . . .
H18 H 0.868080 0.243131 0.230753 0.023 Uiso 1 1 calc R U . . .
C19 C 0.8578(8) 0.3739(6) 0.2577(3) 0.0186(15) Uani 1 1 d . . . . .
H19 H 0.925611 0.389475 0.231936 0.022 Uiso 1 1 calc R U . . .
C20 C 0.7244(8) 0.4693(5) 0.3296(3) 0.0183(15) Uani 1 1 d . . . . .
H20 H 0.722695 0.534094 0.340660 0.022 Uiso 1 1 calc R U . . .
C21 C 0.6317(8) 0.2331(6) 0.3264(3) 0.0175(15) Uani 1 1 d . . . . .
H21 H 0.582670 0.176309 0.336342 0.021 Uiso 1 1 calc R U . . .
C22 C 0.7259(8) 0.2190(5) 0.2850(3) 0.0168(15) Uani 1 1 d . . . . .
H22 H 0.726285 0.154515 0.273438 0.020 Uiso 1 1 calc R U . . .
C23 C 0.6320(8) 0.4107(6) 0.3582(3) 0.0199(16) Uani 1 1 d . . . . .
H23 H 0.584129 0.444552 0.384639 0.024 Uiso 1 1 calc R U . . .
C24 C 0.5946(8) 0.3135(6) 0.3564(3) 0.0202(15) Uani 1 1 d . . . . .
H24 H 0.526459 0.297457 0.382028 0.024 Uiso 1 1 calc R U . . .
C25 C 0.8314(9) 0.1647(6) 0.4504(3) 0.0213(17) Uani 1 1 d . . . . .
H25A H 0.910975 0.134085 0.469913 0.026 Uiso 1 1 calc R U . . .
H25B H 0.816036 0.128717 0.418218 0.026 Uiso 1 1 calc R U . . .
C26 C 0.6964(11) 0.1664(7) 0.4813(4) 0.039(2) Uani 1 1 d . . . . .
H26A H 0.704530 0.121716 0.510626 0.047 Uiso 1 1 calc R U . . .
H26B H 0.612495 0.147166 0.460044 0.047 Uiso 1 1 calc R U . . .
C27 C 0.6786(11) 0.2680(7) 0.5000(4) 0.035(2) Uani 1 1 d . . . . .
H27A H 0.670714 0.269774 0.537738 0.042 Uiso 1 1 calc R U . . .
H27B H 0.591245 0.297726 0.484820 0.042 Uiso 1 1 calc R U . . .
C28 C 0.8145(9) 0.3195(6) 0.4824(3) 0.0250(18) Uani 1 1 d . . . . .
H28A H 0.792022 0.386087 0.471885 0.030 Uiso 1 1 calc R U . . .
H28B H 0.887806 0.321215 0.510103 0.030 Uiso 1 1 calc R U . . .
C29 C 1.1204(8) 0.4401(5) 0.4349(3) 0.0158(15) Uani 1 1 d . . . . .
H29A H 1.113323 0.382632 0.456979 0.019 Uiso 1 1 calc R U . . .
H29B H 1.061469 0.492006 0.449884 0.019 Uiso 1 1 calc R U . . .
C30 C 1.2759(9) 0.4712(6) 0.4295(3) 0.0212(17) Uani 1 1 d . . . . .
H30A H 1.341772 0.415413 0.428701 0.025 Uiso 1 1 calc R U . . .
H30B H 1.305246 0.514500 0.457717 0.025 Uiso 1 1 calc R U . . .
C31 C 1.2737(9) 0.5233(6) 0.3787(3) 0.0231(17) Uani 1 1 d . . . . .
H31A H 1.236590 0.589397 0.382436 0.028 Uiso 1 1 calc R U . . .
H31B H 1.371158 0.525505 0.363401 0.028 Uiso 1 1 calc R U . . .
C32 C 1.1723(9) 0.4624(6) 0.3471(3) 0.0219(17) Uani 1 1 d . . . . .
H32A H 1.119065 0.502447 0.322035 0.026 Uiso 1 1 calc R U . . .
H32B H 1.226476 0.412548 0.328344 0.026 Uiso 1 1 calc R U . . .
C33 C 1.1876(9) 0.2053(6) 0.3895(3) 0.0212(18) Uani 1 1 d . . . . .
H33A H 1.152157 0.220906 0.424119 0.025 Uiso 1 1 calc R U . . .
H33B H 1.258649 0.254454 0.379067 0.025 Uiso 1 1 calc R U . . .
C34 C 1.2547(9) 0.1056(6) 0.3884(3) 0.0199(17) Uani 1 1 d . . . . .
H34A H 1.358545 0.107750 0.397476 0.024 Uiso 1 1 calc R U . . .
H34B H 1.204486 0.061416 0.411970 0.024 Uiso 1 1 calc R U . . .
C35 C 1.2324(9) 0.0762(6) 0.3332(3) 0.0206(17) Uani 1 1 d . . . . .
H35A H 1.235811 0.005656 0.329289 0.025 Uiso 1 1 calc R U . . .
H35B H 1.305750 0.105611 0.310724 0.025 Uiso 1 1 calc R U . . .
C36 C 1.0828(9) 0.1149(6) 0.3215(3) 0.0187(17) Uani 1 1 d . . . . .
H36A H 1.073076 0.131103 0.284790 0.022 Uiso 1 1 calc R U . . .
H36B H 1.007977 0.067121 0.330397 0.022 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
Dy1 C3 2.614(8) . ?
Dy1 C4 2.619(8) . ?
Dy1 C2 2.620(7) . ?
Dy1 C1 2.620(8) . ?
Dy1 C5 2.626(8) . ?
Dy1 C7 2.627(8) . ?
Dy1 C8 2.628(8) . ?
Dy1 C6 2.634(8) . ?
Dy1 C13 2.640(7) . ?
Dy1 C14 2.648(7) . ?
Dy1 C12 2.650(8) . ?
Dy1 C11 2.667(7) . ?
Ca1 O1 2.371(5) . ?
Ca1 O3 2.379(5) . ?
Ca1 O2 2.396(5) . ?
Ca1 C17 2.635(7) . ?
Ca1 C19 2.637(8) . ?
Ca1 C20 2.647(7) . ?
Ca1 C18 2.648(8) . ?
Ca1 C24 2.655(8) . ?
Ca1 C23 2.656(8) . ?
Ca1 C22 2.666(8) . ?
Ca1 C21 2.680(8) . ?
K1 C19 2.977(8) . ?
K1 C18 2.986(8) . ?
K1 C17 3.010(8) . ?
K1 C22 3.017(8) . ?
K1 C11 3.038(7) . ?
K1 C20 3.039(8) . ?
K1 C12 3.046(8) . ?
K1 C9 3.051(8) . ?
K1 C21 3.059(8) . ?
K1 C10 3.066(7) . ?
K1 C24 3.072(8) . ?
K1 C23 3.080(8) . ?
O1 C28 1.436(9) . ?
O1 C25 1.456(9) . ?
O2 C29 1.450(9) . ?
O2 C32 1.460(9) . ?
O3 C33 1.454(9) . ?
O3 C36 1.456(9) . ?
C1 C3 1.394(12) . ?
C1 C2 1.414(12) . ?
C1 H1 0.9500 . ?
C2 C5 1.409(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(13) . ?
C3 H3 0.9500 . ?
C4 C7 1.420(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(12) . ?
C5 H5 0.9500 . ?
C6 C8 1.404(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(13) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C11 1.394(11) . ?
C9 C13 1.417(11) . ?
C9 H9 0.9500 . ?
C10 C12 1.402(10) . ?
C10 C15 1.420(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.423(11) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.407(10) . ?
C13 H13 0.9500 . ?
C14 C16 1.398(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.415(11) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C20 1.422(12) . ?
C17 C19 1.422(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(12) . ?
C18 C22 1.404(11) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C23 1.402(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.409(11) . ?
C21 C24 1.412(12) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.402(12) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.493(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.509(13) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.524(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.512(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.513(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.508(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.524(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.513(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.516(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

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 Dy1 C4 31.2(3) . . ?
C3 Dy1 C2 59.4(3) . . ?
C4 Dy1 C2 81.0(3) . . ?
C3 Dy1 C1 30.9(3) . . ?
C4 Dy1 C1 59.4(3) . . ?
C2 Dy1 C1 31.3(3) . . ?
C3 Dy1 C5 80.6(3) . . ?
C4 Dy1 C5 89.1(3) . . ?
C2 Dy1 C5 31.2(3) . . ?
C1 Dy1 C5 59.5(3) . . ?
C3 Dy1 C7 59.6(3) . . ?
C4 Dy1 C7 31.4(3) . . ?
C2 Dy1 C7 88.9(3) . . ?
C1 Dy1 C7 80.6(3) . . ?
C5 Dy1 C7 80.3(3) . . ?
C3 Dy1 C8 80.4(3) . . ?
C4 Dy1 C8 59.4(3) . . ?
C2 Dy1 C8 80.5(3) . . ?
C1 Dy1 C8 88.7(3) . . ?
C5 Dy1 C8 59.2(3) . . ?
C7 Dy1 C8 30.7(3) . . ?
C3 Dy1 C6 88.7(3) . . ?
C4 Dy1 C6 80.7(3) . . ?
C2 Dy1 C6 59.3(3) . . ?
C1 Dy1 C6 80.6(3) . . ?
C5 Dy1 C6 31.0(3) . . ?
C7 Dy1 C6 58.9(3) . . ?
C8 Dy1 C6 30.9(3) . . ?
C3 Dy1 C13 147.7(2) . . ?
C4 Dy1 C13 119.6(3) . . ?
C2 Dy1 C13 150.3(2) . . ?
C1 Dy1 C13 178.4(2) . . ?
C5 Dy1 C13 122.0(2) . . ?
C7 Dy1 C13 99.0(2) . . ?
C8 Dy1 C13 91.7(2) . . ?
C6 Dy1 C13 100.6(2) . . ?
C3 Dy1 C14 119.6(3) . . ?
C4 Dy1 C14 98.4(3) . . ?
C2 Dy1 C14 178.8(3) . . ?
C1 Dy1 C14 147.5(2) . . ?
C5 Dy1 C14 150.0(3) . . ?
C7 Dy1 C14 91.1(3) . . ?
C8 Dy1 C14 100.0(2) . . ?
C6 Dy1 C14 121.6(3) . . ?
C13 Dy1 C14 30.9(2) . . ?
C3 Dy1 C12 121.5(3) . . ?
C4 Dy1 C12 149.4(3) . . ?
C2 Dy1 C12 92.2(2) . . ?
C1 Dy1 C12 100.6(2) . . ?
C5 Dy1 C12 100.4(2) . . ?
C7 Dy1 C12 178.8(3) . . ?
C8 Dy1 C12 149.1(3) . . ?
C6 Dy1 C12 121.3(3) . . ?
C13 Dy1 C12 79.8(2) . . ?
C14 Dy1 C12 87.9(2) . . ?
C3 Dy1 C11 150.2(3) . . ?
C4 Dy1 C11 178.0(3) . . ?
C2 Dy1 C11 101.0(2) . . ?
C1 Dy1 C11 122.4(3) . . ?
C5 Dy1 C11 92.6(2) . . ?
C7 Dy1 C11 148.1(3) . . ?
C8 Dy1 C11 120.8(3) . . ?
C6 Dy1 C11 100.3(2) . . ?
C13 Dy1 C11 58.6(2) . . ?
C14 Dy1 C11 79.7(2) . . ?
C12 Dy1 C11 31.1(2) . . ?
O1 Ca1 O3 81.10(18) . . ?
O1 Ca1 O2 85.69(18) . . ?
O3 Ca1 O2 82.37(19) . . ?
O1 Ca1 C17 145.9(2) . . ?
O3 Ca1 C17 130.4(2) . . ?
O2 Ca1 C17 86.2(2) . . ?
O1 Ca1 C19 171.8(2) . . ?
O3 Ca1 C19 104.8(2) . . ?
O2 Ca1 C19 100.6(2) . . ?
C17 Ca1 C19 31.3(3) . . ?
O1 Ca1 C20 115.8(2) . . ?
O3 Ca1 C20 161.1(2) . . ?
O2 Ca1 C20 90.3(2) . . ?
C17 Ca1 C20 31.2(3) . . ?
C19 Ca1 C20 59.4(3) . . ?
O1 Ca1 C18 146.0(2) . . ?
O3 Ca1 C18 90.3(2) . . ?
O2 Ca1 C18 125.9(2) . . ?
C17 Ca1 C18 59.0(3) . . ?
C19 Ca1 C18 30.5(3) . . ?
C20 Ca1 C18 79.9(2) . . ?
O1 Ca1 C24 84.3(2) . . ?
O3 Ca1 C24 135.9(2) . . ?
O2 Ca1 C24 137.7(2) . . ?
C17 Ca1 C24 79.7(2) . . ?
C19 Ca1 C24 87.5(2) . . ?
C20 Ca1 C24 58.3(3) . . ?
C18 Ca1 C24 79.2(2) . . ?
O1 Ca1 C23 92.9(2) . . ?
O3 Ca1 C23 166.3(2) . . ?
O2 Ca1 C23 109.6(2) . . ?
C17 Ca1 C23 59.1(3) . . ?
C19 Ca1 C23 80.1(2) . . ?
C20 Ca1 C23 30.7(3) . . ?
C18 Ca1 C23 87.9(2) . . ?
C24 Ca1 C23 30.6(3) . . ?
O1 Ca1 C22 116.4(2) . . ?
O3 Ca1 C22 92.1(2) . . ?
O2 Ca1 C22 156.2(2) . . ?
C17 Ca1 C22 79.8(2) . . ?
C19 Ca1 C22 58.3(2) . . ?
C20 Ca1 C22 87.7(2) . . ?
C18 Ca1 C22 30.6(2) . . ?
C24 Ca1 C22 58.3(2) . . ?
C23 Ca1 C22 79.5(2) . . ?
O1 Ca1 C21 93.4(2) . . ?
O3 Ca1 C21 109.2(2) . . ?
O2 Ca1 C21 168.2(2) . . ?
C17 Ca1 C21 88.0(2) . . ?
C19 Ca1 C21 79.3(2) . . ?
C20 Ca1 C21 79.5(2) . . ?
C18 Ca1 C21 58.4(2) . . ?
C24 Ca1 C21 30.7(3) . . ?
C23 Ca1 C21 58.7(3) . . ?
C22 Ca1 C21 30.6(2) . . ?
O1 Ca1 K1 129.13(14) . . ?
O3 Ca1 K1 132.06(13) . . ?
O2 Ca1 K1 128.97(13) . . ?
C17 Ca1 K1 43.40(17) . . ?
C19 Ca1 K1 42.68(17) . . ?
C20 Ca1 K1 44.08(17) . . ?
C18 Ca1 K1 42.91(17) . . ?
C24 Ca1 K1 44.82(17) . . ?
C23 Ca1 K1 45.00(18) . . ?
C22 Ca1 K1 43.66(16) . . ?
C21 Ca1 K1 44.61(16) . . ?
C19 K1 C18 27.0(2) . . ?
C19 K1 C17 27.5(2) . . ?
C18 K1 C17 51.4(2) . . ?
C19 K1 C22 51.1(2) . . ?
C18 K1 C22 27.0(2) . . ?
C17 K1 C22 68.7(2) . . ?
C19 K1 C11 159.3(2) . . ?
C18 K1 C11 133.1(2) . . ?
C17 K1 C11 170.6(2) . . ?
C22 K1 C11 112.3(2) . . ?
C19 K1 C20 51.6(2) . . ?
C18 K1 C20 68.7(2) . . ?
C17 K1 C20 27.2(2) . . ?
C22 K1 C20 74.9(2) . . ?
C11 K1 C20 143.4(2) . . ?
C19 K1 C12 132.2(2) . . ?
C18 K1 C12 106.6(2) . . ?
C17 K1 C12 157.6(2) . . ?
C22 K1 C12 89.4(2) . . ?
C11 K1 C12 27.1(2) . . ?
C20 K1 C12 152.0(2) . . ?
C19 K1 C9 164.2(2) . . ?
C18 K1 C9 155.1(2) . . ?
C17 K1 C9 151.9(2) . . ?
C22 K1 C9 138.7(2) . . ?
C11 K1 C9 26.5(2) . . ?
C20 K1 C9 135.8(2) . . ?
C12 K1 C9 50.4(2) . . ?
C19 K1 C21 68.4(2) . . ?
C18 K1 C21 51.0(2) . . ?
C17 K1 C21 74.9(2) . . ?
C22 K1 C21 26.8(2) . . ?
C11 K1 C21 101.8(2) . . ?
C20 K1 C21 67.9(2) . . ?
C12 K1 C21 87.5(2) . . ?
C9 K1 C21 126.1(2) . . ?
C19 K1 C10 109.5(2) . . ?
C18 K1 C10 87.6(2) . . ?
C17 K1 C10 137.0(2) . . ?
C22 K1 C10 79.4(2) . . ?
C11 K1 C10 50.76(19) . . ?
C20 K1 C10 154.2(2) . . ?
C12 K1 C10 26.53(19) . . ?
C9 K1 C10 67.54(19) . . ?
C21 K1 C10 89.5(2) . . ?
C19 K1 C24 74.4(2) . . ?
C18 K1 C24 67.9(2) . . ?
C17 K1 C24 67.7(2) . . ?
C22 K1 C24 50.4(2) . . ?
C11 K1 C24 105.4(2) . . ?
C20 K1 C24 50.0(2) . . ?
C12 K1 C24 102.2(2) . . ?
C9 K1 C24 121.3(2) . . ?
C21 K1 C24 26.6(2) . . ?
C10 K1 C24 112.4(2) . . ?
C19 K1 C23 68.4(2) . . ?
C18 K1 C23 74.7(2) . . ?
C17 K1 C23 50.7(2) . . ?
C22 K1 C23 67.9(2) . . ?
C11 K1 C23 120.4(2) . . ?
C20 K1 C23 26.5(2) . . ?
C12 K1 C23 125.9(2) . . ?
C9 K1 C23 124.6(2) . . ?
C21 K1 C23 50.4(2) . . ?
C10 K1 C23 138.7(2) . . ?
C24 K1 C23 26.3(2) . . ?
C28 O1 C25 106.8(6) . . ?
C28 O1 Ca1 126.6(5) . . ?
C25 O1 Ca1 119.5(4) . . ?
C29 O2 C32 108.9(6) . . ?
C29 O2 Ca1 130.2(4) . . ?
C32 O2 Ca1 120.6(4) . . ?
C33 O3 C36 109.7(5) . . ?
C33 O3 Ca1 121.0(4) . . ?
C36 O3 Ca1 129.2(4) . . ?
C3 C1 C2 134.9(8) . . ?
C3 C1 Dy1 74.3(5) . . ?
C2 C1 Dy1 74.3(4) . . ?
C3 C1 H1 112.6 . . ?
C2 C1 H1 112.6 . . ?
Dy1 C1 H1 134.8 . . ?
C5 C2 C1 134.8(8) . . ?
C5 C2 Dy1 74.7(4) . . ?
C1 C2 Dy1 74.4(4) . . ?
C5 C2 H2 112.6 . . ?
C1 C2 H2 112.6 . . ?
Dy1 C2 H2 133.9 . . ?
C1 C3 C4 135.8(8) . . ?
C1 C3 Dy1 74.8(5) . . ?
C4 C3 Dy1 74.6(5) . . ?
C1 C3 H3 112.1 . . ?
C4 C3 H3 112.1 . . ?
Dy1 C3 H3 134.5 . . ?
C3 C4 C7 134.0(8) . . ?
C3 C4 Dy1 74.2(5) . . ?
C7 C4 Dy1 74.6(5) . . ?
C3 C4 H4 113.0 . . ?
C7 C4 H4 113.0 . . ?
Dy1 C4 H4 133.5 . . ?
C6 C5 C2 135.0(8) . . ?
C6 C5 Dy1 74.8(5) . . ?
C2 C5 Dy1 74.2(4) . . ?
C6 C5 H5 112.5 . . ?
C2 C5 H5 112.5 . . ?
Dy1 C5 H5 134.3 . . ?
C8 C6 C5 134.8(8) . . ?
C8 C6 Dy1 74.3(5) . . ?
C5 C6 Dy1 74.2(5) . . ?
C8 C6 H6 112.6 . . ?
C5 C6 H6 112.6 . . ?
Dy1 C6 H6 135.0 . . ?
C8 C7 C4 135.2(8) . . ?
C8 C7 Dy1 74.7(5) . . ?
C4 C7 Dy1 74.0(5) . . ?
C8 C7 H7 112.4 . . ?
C4 C7 H7 112.4 . . ?
Dy1 C7 H7 135.1 . . ?
C7 C8 C6 135.5(8) . . ?
C7 C8 Dy1 74.6(5) . . ?
C6 C8 Dy1 74.8(5) . . ?
C7 C8 H8 112.2 . . ?
C6 C8 H8 112.2 . . ?
Dy1 C8 H8 134.3 . . ?
C11 C9 C13 135.1(7) . . ?
C11 C9 Dy1 74.7(4) . . ?
C13 C9 Dy1 73.4(4) . . ?
C11 C9 K1 76.3(4) . . ?
C13 C9 K1 79.4(4) . . ?
Dy1 C9 K1 100.4(2) . . ?
C11 C9 H9 112.4 . . ?
C13 C9 H9 112.4 . . ?
Dy1 C9 H9 136.0 . . ?
K1 C9 H9 123.6 . . ?
C12 C10 C15 134.3(7) . . ?
C12 C10 Dy1 73.9(4) . . ?
C15 C10 Dy1 74.5(4) . . ?
C12 C10 K1 75.9(4) . . ?
C15 C10 K1 78.0(4) . . ?
Dy1 C10 K1 99.9(2) . . ?
C12 C10 H10 112.9 . . ?
C15 C10 H10 112.9 . . ?
Dy1 C10 H10 134.6 . . ?
K1 C10 H10 125.5 . . ?
C9 C11 C12 134.4(7) . . ?
C9 C11 Dy1 75.0(4) . . ?
C12 C11 Dy1 73.8(4) . . ?
C9 C11 K1 77.3(4) . . ?
C12 C11 K1 76.8(4) . . ?
Dy1 C11 K1 100.7(2) . . ?
C9 C11 H11 112.8 . . ?
C12 C11 H11 112.8 . . ?
Dy1 C11 H11 133.9 . . ?
K1 C11 H11 125.4 . . ?
C10 C12 C11 135.6(7) . . ?
C10 C12 Dy1 75.6(4) . . ?
C11 C12 Dy1 75.1(4) . . ?
C10 C12 K1 77.5(4) . . ?
C11 C12 K1 76.2(4) . . ?
Dy1 C12 K1 100.9(2) . . ?
C10 C12 H12 112.2 . . ?
C11 C12 H12 112.2 . . ?
Dy1 C12 H12 132.1 . . ?
K1 C12 H12 127.0 . . ?
C14 C13 C9 135.2(7) . . ?
C14 C13 Dy1 74.9(4) . . ?
C9 C13 Dy1 75.7(4) . . ?
C14 C13 K1 78.3(4) . . ?
C9 C13 K1 74.1(4) . . ?
Dy1 C13 K1 99.4(2) . . ?
C14 C13 H13 112.4 . . ?
C9 C13 H13 112.4 . . ?
Dy1 C13 H13 131.9 . . ?
K1 C13 H13 128.8 . . ?
C16 C14 C13 135.6(7) . . ?
C16 C14 Dy1 76.2(4) . . ?
C13 C14 Dy1 74.3(4) . . ?
C16 C14 K1 76.5(5) . . ?
C13 C14 K1 75.8(4) . . ?
Dy1 C14 K1 98.4(2) . . ?
C16 C14 H14 112.2 . . ?
C13 C14 H14 112.2 . . ?
Dy1 C14 H14 132.3 . . ?
K1 C14 H14 129.2 . . ?
C16 C15 C10 135.8(7) . . ?
C16 C15 Dy1 75.2(4) . . ?
C10 C15 Dy1 74.7(4) . . ?
C16 C15 K1 78.2(4) . . ?
C10 C15 K1 75.4(4) . . ?
Dy1 C15 K1 99.2(2) . . ?
C16 C15 H15 112.1 . . ?
C10 C15 H15 112.1 . . ?
Dy1 C15 H15 133.5 . . ?
K1 C15 H15 127.3 . . ?
C14 C16 C15 134.0(7) . . ?
C14 C16 Dy1 73.4(4) . . ?
C15 C16 Dy1 74.1(4) . . ?
C14 C16 K1 77.7(5) . . ?
C15 C16 K1 75.5(4) . . ?
Dy1 C16 K1 98.0(2) . . ?
C14 C16 H16 113.0 . . ?
C15 C16 H16 113.0 . . ?
Dy1 C16 H16 135.7 . . ?
K1 C16 H16 126.3 . . ?
C20 C17 C19 134.1(7) . . ?
C20 C17 Ca1 74.8(4) . . ?
C19 C17 Ca1 74.4(4) . . ?
C20 C17 K1 77.5(4) . . ?
C19 C17 K1 75.0(4) . . ?
Ca1 C17 K1 99.6(2) . . ?
C20 C17 H17 113.0 . . ?
C19 C17 H17 113.0 . . ?
Ca1 C17 H17 132.8 . . ?
K1 C17 H17 127.5 . . ?
C19 C18 C22 135.4(8) . . ?
C19 C18 Ca1 74.3(5) . . ?
C22 C18 Ca1 75.4(5) . . ?
C19 C18 K1 76.2(5) . . ?
C22 C18 K1 77.7(5) . . ?
Ca1 C18 K1 99.9(3) . . ?
C19 C18 H18 112.3 . . ?
C22 C18 H18 112.3 . . ?
Ca1 C18 H18 133.5 . . ?
K1 C18 H18 126.5 . . ?
C18 C19 C17 135.4(7) . . ?
C18 C19 Ca1 75.2(5) . . ?
C17 C19 Ca1 74.3(4) . . ?
C18 C19 K1 76.9(5) . . ?
C17 C19 K1 77.6(4) . . ?
Ca1 C19 K1 100.4(2) . . ?
C18 C19 H19 112.3 . . ?
C17 C19 H19 112.3 . . ?
Ca1 C19 H19 133.9 . . ?
K1 C19 H19 125.7 . . ?
C23 C20 C17 135.2(7) . . ?
C23 C20 Ca1 75.0(4) . . ?
C17 C20 Ca1 73.9(4) . . ?
C23 C20 K1 78.4(5) . . ?
C17 C20 K1 75.3(4) . . ?
Ca1 C20 K1 98.6(2) . . ?
C23 C20 H20 112.4 . . ?
C17 C20 H20 112.4 . . ?
Ca1 C20 H20 134.7 . . ?
K1 C20 H20 126.7 . . ?
C22 C21 C24 133.7(7) . . ?
C22 C21 Ca1 74.2(4) . . ?
C24 C21 Ca1 73.7(4) . . ?
C22 C21 K1 74.9(4) . . ?
C24 C21 K1 77.2(5) . . ?
Ca1 C21 K1 97.4(2) . . ?
C22 C21 H21 113.1 . . ?
C24 C21 H21 113.1 . . ?
Ca1 C21 H21 134.8 . . ?
K1 C21 H21 127.8 . . ?
C18 C22 C21 135.3(7) . . ?
C18 C22 Ca1 74.0(4) . . ?
C21 C22 Ca1 75.3(4) . . ?
C18 C22 K1 75.2(4) . . ?
C21 C22 K1 78.3(4) . . ?
Ca1 C22 K1 98.7(2) . . ?
C18 C22 H22 112.4 . . ?
C21 C22 H22 112.4 . . ?
Ca1 C22 H22 134.2 . . ?
K1 C22 H22 127.1 . . ?
C24 C23 C20 134.3(8) . . ?
C24 C23 Ca1 74.7(4) . . ?
C20 C23 Ca1 74.3(4) . . ?
C24 C23 K1 76.5(5) . . ?
C20 C23 K1 75.1(5) . . ?
Ca1 C23 K1 97.4(2) . . ?
C24 C23 H23 112.9 . . ?
C20 C23 H23 112.9 . . ?
Ca1 C23 H23 133.4 . . ?
K1 C23 H23 129.1 . . ?
C23 C24 C21 136.6(7) . . ?
C23 C24 Ca1 74.7(5) . . ?
C21 C24 Ca1 75.6(4) . . ?
C23 C24 K1 77.2(5) . . ?
C21 C24 K1 76.2(4) . . ?
Ca1 C24 K1 97.7(2) . . ?
C23 C24 H24 111.7 . . ?
C21 C24 H24 111.7 . . ?
Ca1 C24 H24 133.8 . . ?
K1 C24 H24 128.6 . . ?
O1 C25 C26 105.8(7) . . ?
O1 C25 H25A 110.6 . . ?
C26 C25 H25A 110.6 . . ?
O1 C25 H25B 110.6 . . ?
C26 C25 H25B 110.6 . . ?
H25A C25 H25B 108.7 . . ?
C25 C26 C27 106.5(7) . . ?
C25 C26 H26A 110.4 . . ?
C27 C26 H26A 110.4 . . ?
C25 C26 H26B 110.4 . . ?
C27 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C26 C27 C28 104.7(7) . . ?
C26 C27 H27A 110.8 . . ?
C28 C27 H27A 110.8 . . ?
C26 C27 H27B 110.8 . . ?
C28 C27 H27B 110.8 . . ?
H27A C27 H27B 108.9 . . ?
O1 C28 C27 105.0(7) . . ?
O1 C28 H28A 110.8 . . ?
C27 C28 H28A 110.8 . . ?
O1 C28 H28B 110.8 . . ?
C27 C28 H28B 110.8 . . ?
H28A C28 H28B 108.8 . . ?
O2 C29 C30 105.0(6) . . ?
O2 C29 H29A 110.8 . . ?
C30 C29 H29A 110.8 . . ?
O2 C29 H29B 110.8 . . ?
C30 C29 H29B 110.8 . . ?
H29A C29 H29B 108.8 . . ?
C29 C30 C31 102.3(6) . . ?
C29 C30 H30A 111.3 . . ?
C31 C30 H30A 111.3 . . ?
C29 C30 H30B 111.3 . . ?
C31 C30 H30B 111.3 . . ?
H30A C30 H30B 109.2 . . ?
C32 C31 C30 102.4(6) . . ?
C32 C31 H31A 111.3 . . ?
C30 C31 H31A 111.3 . . ?
C32 C31 H31B 111.3 . . ?
C30 C31 H31B 111.3 . . ?
H31A C31 H31B 109.2 . . ?
O2 C32 C31 106.0(6) . . ?
O2 C32 H32A 110.5 . . ?
C31 C32 H32A 110.5 . . ?
O2 C32 H32B 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
O3 C33 C34 104.6(6) . . ?
O3 C33 H33A 110.8 . . ?
C34 C33 H33A 110.8 . . ?
O3 C33 H33B 110.8 . . ?
C34 C33 H33B 110.8 . . ?
H33A C33 H33B 108.9 . . ?
C35 C34 C33 102.2(6) . . ?
C35 C34 H34A 111.3 . . ?
C33 C34 H34A 111.3 . . ?
C35 C34 H34B 111.3 . . ?
C33 C34 H34B 111.3 . . ?
H34A C34 H34B 109.2 . . ?
C34 C35 C36 102.4(6) . . ?
C34 C35 H35A 111.3 . . ?
C36 C35 H35A 111.3 . . ?
C34 C35 H35B 111.3 . . ?
C36 C35 H35B 111.3 . . ?
H35A C35 H35B 109.2 . . ?
O3 C36 C35 105.3(6) . . ?
O3 C36 H36A 110.7 . . ?
C35 C36 H36A 110.7 . . ?
O3 C36 H36B 110.7 . . ?
C35 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?

_refine_diff_density_max         3.868
_refine_diff_density_min         -2.189
_refine_diff_density_rms         0.177


####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2090494'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2021-06-17 deposited with the CCDC.	2022-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H48 Ca Ho K O3'
_chemical_formula_sum            'C36 H48 Ca Ho K O3'
_chemical_formula_weight         772.85

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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'

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

_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.
;

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                   9.2613(3)
_cell_length_b                   13.9568(5)
_cell_length_c                   26.1226(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.566(2)
_cell_angle_gamma                90
_cell_volume                     3376.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9675
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      30.54

_exptl_crystal_description       rod
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.652
_shelx_estimated_absorpt_T_min   0.606
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7940
_exptl_absorpt_correction_T_max  0.8992
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was 
used for absorption correction. 
Krause, L., Herbst-Irmer, R., 
Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            135796
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.746
_diffrn_reflns_theta_max         30.568
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10339
_reflns_number_gt                8629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Xshell v.6.3.1 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0160P)²+5.8855P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difma
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10339
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0578
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

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
Ca1 Ca 0.11869(5) 0.68369(3) 0.64639(2) 0.00931(8) Uani 1 1 d . . . . .
K1 K 0.46281(6) 0.62054(4) 0.75406(2) 0.01587(11) Uani 1 1 d . . . . .
Ho1 Ho 0.75665(2) 0.69119(2) 0.88109(2) 0.01042(3) Uani 1 1 d . . . . .
O1 O -0.06885(18) 0.80009(12) 0.64699(7) 0.0158(4) Uani 1 1 d . . . . .
O2 O -0.07342(18) 0.58186(12) 0.61690(6) 0.0148(3) Uani 1 1 d . . . . .
O3 O 0.13376(19) 0.73607(12) 0.56032(6) 0.0150(4) Uani 1 1 d . . . . .
C1 C 0.8170(3) 0.84654(19) 0.93326(10) 0.0201(5) Uani 1 1 d . . . . .
H1 H 0.784595 0.911126 0.932931 0.024 Uiso 1 1 calc R U . . .
C2 C 0.7355(3) 0.7880(2) 0.96615(10) 0.0236(6) Uani 1 1 d . . . . .
H2 H 0.660209 0.822124 0.982511 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7398(3) 0.6907(2) 0.98042(10) 0.0272(6) Uani 1 1 d . . . . .
H3 H 0.665572 0.674193 1.003663 0.033 Uiso 1 1 calc R U . . .
C4 C 1.0232(3) 0.7523(2) 0.88825(10) 0.0201(6) Uani 1 1 d . . . . .
H4 H 1.095212 0.767857 0.863994 0.024 Uiso 1 1 calc R U . . .
C5 C 0.9352(3) 0.83138(18) 0.90078(10) 0.0198(6) Uani 1 1 d . . . . .
H5 H 0.962396 0.887896 0.883039 0.024 Uiso 1 1 calc R U . . .
C6 C 1.0284(3) 0.6557(2) 0.90349(11) 0.0230(6) Uani 1 1 d . . . . .
H6 H 1.104528 0.621539 0.887586 0.028 Uiso 1 1 calc R U . . .
C7 C 0.8286(3) 0.6121(2) 0.96823(11) 0.0273(7) Uani 1 1 d . . . . .
H7 H 0.800730 0.555253 0.985573 0.033 Uiso 1 1 calc R U . . .
C8 C 0.9477(3) 0.5977(2) 0.93673(11) 0.0256(6) Uani 1 1 d . . . . .
H8 H 0.982387 0.533641 0.938057 0.031 Uiso 1 1 calc R U . . .
C9 C 0.6819(3) 0.76749(17) 0.79224(9) 0.0140(5) Uani 1 1 d . . . . .
H9 H 0.711541 0.823931 0.774931 0.017 Uiso 1 1 calc R U . . .
C10 C 0.7692(3) 0.59058(17) 0.79520(9) 0.0132(5) Uani 1 1 d . . . . .
H10 H 0.841526 0.554533 0.778298 0.016 Uiso 1 1 calc R U . . .
C11 C 0.5636(3) 0.78373(17) 0.82419(10) 0.0153(5) Uani 1 1 d . . . . .
H11 H 0.531547 0.848366 0.823073 0.018 Uiso 1 1 calc R U . . .
C12 C 0.7678(3) 0.68727(18) 0.77963(9) 0.0132(4) Uani 1 1 d . . . . .
H12 H 0.840345 0.701697 0.755364 0.016 Uiso 1 1 calc R U . . .
C13 C 0.6895(3) 0.53422(17) 0.82976(10) 0.0146(5) Uani 1 1 d . . . . .
H13 H 0.723076 0.469970 0.831403 0.018 Uiso 1 1 calc R U . . .
C14 C 0.4844(3) 0.63068(19) 0.87374(10) 0.0168(5) Uani 1 1 d . . . . .
H14 H 0.411365 0.616195 0.897812 0.020 Uiso 1 1 calc R U . . .
C15 C 0.4807(3) 0.72692(19) 0.85759(10) 0.0164(5) Uani 1 1 d . . . . .
H15 H 0.404210 0.761909 0.872767 0.020 Uiso 1 1 calc R U . . .
C16 C 0.5720(3) 0.55070(18) 0.86234(10) 0.0163(5) Uani 1 1 d . . . . .
H16 H 0.545374 0.495148 0.881019 0.020 Uiso 1 1 calc R U . . .
C17 C 0.2744(3) 0.78178(18) 0.71467(10) 0.0187(5) Uani 1 1 d . . . . .
H17 H 0.273967 0.846517 0.725896 0.022 Uiso 1 1 calc R U . . .
C18 C 0.1426(3) 0.6259(2) 0.74272(10) 0.0181(5) Uani 1 1 d . . . . .
H18 H 0.075263 0.609918 0.768542 0.022 Uiso 1 1 calc R U . . .
C19 C 0.3683(3) 0.76696(19) 0.67350(10) 0.0185(5) Uani 1 1 d . . . . .
H19 H 0.417080 0.823804 0.663576 0.022 Uiso 1 1 calc R U . . .
C20 C 0.2738(3) 0.53139(18) 0.67086(10) 0.0190(5) Uani 1 1 d . . . . .
H20 H 0.273009 0.466752 0.659462 0.023 Uiso 1 1 calc R U . . .
C21 C 0.1806(3) 0.7235(2) 0.74328(10) 0.0183(5) Uani 1 1 d . . . . .
H21 H 0.131343 0.758388 0.769006 0.022 Uiso 1 1 calc R U . . .
C22 C 0.3668(3) 0.58946(19) 0.64194(10) 0.0182(5) Uani 1 1 d . . . . .
H22 H 0.413103 0.555169 0.615312 0.022 Uiso 1 1 calc R U . . .
C23 C 0.1818(3) 0.54638(19) 0.71260(10) 0.0183(5) Uani 1 1 d . . . . .
H23 H 0.134738 0.489221 0.723003 0.022 Uiso 1 1 calc R U . . .
C24 C 0.4070(3) 0.6869(2) 0.64347(10) 0.0186(5) Uani 1 1 d . . . . .
H24 H 0.476601 0.702415 0.618328 0.022 Uiso 1 1 calc R U . . .
C25 C -0.0832(3) 0.88530(18) 0.67818(10) 0.0171(5) Uani 1 1 d . . . . .
H25A H -0.008622 0.933099 0.669190 0.021 Uiso 1 1 calc R U . . .
H25B H -0.072815 0.869276 0.714952 0.021 Uiso 1 1 calc R U . . .
C26 C -0.2327(3) 0.9240(2) 0.66673(10) 0.0192(5) Uani 1 1 d . . . . .
H26A H -0.236239 0.994455 0.670728 0.023 Uiso 1 1 calc R U . . .
H26B H -0.305859 0.894335 0.689145 0.023 Uiso 1 1 calc R U . . .
C27 C -0.2552(3) 0.89458(19) 0.61113(10) 0.0181(5) Uani 1 1 d . . . . .
H27A H -0.359079 0.891828 0.601948 0.022 Uiso 1 1 calc R U . . .
H27B H -0.205534 0.938976 0.587562 0.022 Uiso 1 1 calc R U . . .
C28 C -0.1874(3) 0.79631(19) 0.61037(10) 0.0203(6) Uani 1 1 d . . . . .
H28A H -0.258477 0.746926 0.620405 0.024 Uiso 1 1 calc R U . . .
H28B H -0.151569 0.780979 0.575749 0.024 Uiso 1 1 calc R U . . .
C29 C -0.1717(3) 0.5382(2) 0.65300(10) 0.0219(6) Uani 1 1 d . . . . .
H29A H -0.225601 0.588054 0.671826 0.026 Uiso 1 1 calc R U . . .
H29B H -0.117810 0.498351 0.678055 0.026 Uiso 1 1 calc R U . . .
C30 C -0.2746(3) 0.47667(19) 0.62159(12) 0.0220(6) Uani 1 1 d . . . . .
H30A H -0.371752 0.474656 0.637008 0.026 Uiso 1 1 calc R U . . .
H30B H -0.237610 0.410496 0.617918 0.026 Uiso 1 1 calc R U . . .
C31 C -0.2771(3) 0.52914(19) 0.57028(11) 0.0202(5) Uani 1 1 d . . . . .
H31A H -0.306940 0.485969 0.542032 0.024 Uiso 1 1 calc R U . . .
H31B H -0.342663 0.585133 0.571079 0.024 Uiso 1 1 calc R U . . .
C32 C -0.1210(3) 0.55990(18) 0.56500(9) 0.0155(5) Uani 1 1 d . . . . .
H32A H -0.062305 0.507642 0.550270 0.019 Uiso 1 1 calc R U . . .
H32B H -0.113474 0.617068 0.542751 0.019 Uiso 1 1 calc R U . . .
C33 C 0.1661(3) 0.83511(19) 0.54920(11) 0.0215(6) Uani 1 1 d . . . . .
H33A H 0.180519 0.871853 0.581258 0.026 Uiso 1 1 calc R U . . .
H33B H 0.086409 0.864840 0.529270 0.026 Uiso 1 1 calc R U . . .
C34 C 0.3031(4) 0.8334(2) 0.51837(14) 0.0395(8) Uani 1 1 d . . . . .
H34A H 0.295824 0.878246 0.489078 0.047 Uiso 1 1 calc R U . . .
H34B H 0.386989 0.852083 0.539940 0.047 Uiso 1 1 calc R U . . .
C35 C 0.3191(4) 0.7323(3) 0.49986(13) 0.0373(8) Uani 1 1 d . . . . .
H35A H 0.406696 0.702302 0.514824 0.045 Uiso 1 1 calc R U . . .
H35B H 0.325932 0.730428 0.462072 0.045 Uiso 1 1 calc R U . . .
C36 C 0.1846(3) 0.6811(2) 0.51756(10) 0.0231(6) Uani 1 1 d . . . . .
H36A H 0.110953 0.679149 0.489870 0.028 Uiso 1 1 calc R U . . .
H36B H 0.207519 0.614669 0.528148 0.028 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
Ca1 O3 2.3695(17) . ?
Ca1 O1 2.3784(17) . ?
Ca1 O2 2.3982(17) . ?
Ca1 C20 2.640(2) . ?
Ca1 C23 2.643(2) . ?
Ca1 C21 2.649(3) . ?
Ca1 C18 2.650(2) . ?
Ca1 C22 2.651(2) . ?
Ca1 C17 2.662(3) . ?
Ca1 C24 2.672(2) . ?
Ca1 C19 2.677(3) . ?
K1 C18 2.978(3) . ?
K1 C23 2.994(3) . ?
K1 C21 2.994(3) . ?
K1 C17 3.022(3) . ?
K1 C12 3.042(2) . ?
K1 C20 3.043(3) . ?
K1 C9 3.046(2) . ?
K1 C10 3.053(2) . ?
K1 C19 3.055(3) . ?
K1 C11 3.063(2) . ?
K1 C24 3.073(3) . ?
K1 C22 3.083(3) . ?
Ho1 C3 2.601(3) . ?
Ho1 C2 2.609(3) . ?
Ho1 C5 2.610(2) . ?
Ho1 C7 2.610(3) . ?
Ho1 C4 2.616(3) . ?
Ho1 C1 2.618(3) . ?
Ho1 C6 2.626(3) . ?
Ho1 C8 2.626(3) . ?
Ho1 C9 2.640(2) . ?
Ho1 C13 2.640(2) . ?
Ho1 C16 2.644(2) . ?
Ho1 C11 2.650(2) . ?
O1 C25 1.448(3) . ?
O1 C28 1.450(3) . ?
O2 C29 1.452(3) . ?
O2 C32 1.454(3) . ?
O3 C36 1.438(3) . ?
O3 C33 1.444(3) . ?
C1 C5 1.408(4) . ?
C1 C2 1.410(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.409(4) . ?
C2 H2 0.9500 . ?
C3 C7 1.409(5) . ?
C3 H3 0.9500 . ?
C4 C6 1.406(4) . ?
C4 C5 1.412(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C8 1.408(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C11 1.403(4) . ?
C9 C12 1.414(3) . ?
C9 H9 0.9500 . ?
C10 C12 1.409(3) . ?
C10 C13 1.411(4) . ?
C10 H10 0.9500 . ?
C11 C15 1.412(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C16 1.407(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.408(4) . ?
C14 C16 1.413(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C19 1.405(4) . ?
C17 C21 1.410(4) . ?
C17 H17 0.9500 . ?
C18 C21 1.407(4) . ?
C18 C23 1.410(4) . ?
C18 H18 0.9500 . ?
C19 C24 1.413(4) . ?
C19 H19 0.9500 . ?
C20 C23 1.406(4) . ?
C20 C22 1.408(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C24 1.410(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.514(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.522(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.509(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.517(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.527(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.515(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.510(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.500(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.512(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

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
O3 Ca1 O1 81.10(6) . . ?
O3 Ca1 O2 85.90(6) . . ?
O1 Ca1 O2 82.38(6) . . ?
O3 Ca1 C20 116.17(8) . . ?
O1 Ca1 C20 160.71(8) . . ?
O2 Ca1 C20 90.05(7) . . ?
O3 Ca1 C23 146.09(8) . . ?
O1 Ca1 C23 130.37(8) . . ?
O2 Ca1 C23 86.51(7) . . ?
C20 Ca1 C23 30.87(9) . . ?
O3 Ca1 C21 145.87(8) . . ?
O1 Ca1 C21 90.09(7) . . ?
O2 Ca1 C21 125.74(8) . . ?
C20 Ca1 C21 79.95(8) . . ?
C23 Ca1 C21 58.83(8) . . ?
O3 Ca1 C18 171.82(7) . . ?
O1 Ca1 C18 104.83(7) . . ?
O2 Ca1 C18 100.34(7) . . ?
C20 Ca1 C18 58.99(8) . . ?
C23 Ca1 C18 30.90(8) . . ?
C21 Ca1 C18 30.80(9) . . ?
O3 Ca1 C22 93.00(7) . . ?
O1 Ca1 C22 166.52(8) . . ?
O2 Ca1 C22 109.42(7) . . ?
C20 Ca1 C22 30.86(9) . . ?
C23 Ca1 C22 58.86(8) . . ?
C21 Ca1 C22 88.08(8) . . ?
C18 Ca1 C22 79.99(8) . . ?
O3 Ca1 C17 116.14(8) . . ?
O1 Ca1 C17 92.01(7) . . ?
O2 Ca1 C17 156.25(8) . . ?
C20 Ca1 C17 87.82(8) . . ?
C23 Ca1 C17 79.61(8) . . ?
C21 Ca1 C17 30.79(9) . . ?
C18 Ca1 C17 58.69(8) . . ?
C22 Ca1 C17 79.66(8) . . ?
O3 Ca1 C24 84.24(7) . . ?
O1 Ca1 C24 135.94(8) . . ?
O2 Ca1 C24 137.65(8) . . ?
C20 Ca1 C24 58.60(9) . . ?
C23 Ca1 C24 79.41(8) . . ?
C21 Ca1 C24 79.45(8) . . ?
C18 Ca1 C24 87.58(8) . . ?
C22 Ca1 C24 30.72(8) . . ?
C17 Ca1 C24 58.37(9) . . ?
O3 Ca1 C19 93.34(7) . . ?
O1 Ca1 C19 109.30(7) . . ?
O2 Ca1 C19 168.06(8) . . ?
C20 Ca1 C19 79.58(8) . . ?
C23 Ca1 C19 87.53(8) . . ?
C21 Ca1 C19 58.53(9) . . ?
C18 Ca1 C19 79.45(8) . . ?
C22 Ca1 C19 58.68(8) . . ?
C17 Ca1 C19 30.53(9) . . ?
C24 Ca1 C19 30.64(8) . . ?
O3 Ca1 K1 129.10(5) . . ?
O1 Ca1 K1 131.99(4) . . ?
O2 Ca1 K1 128.93(4) . . ?
C20 Ca1 K1 44.12(6) . . ?
C23 Ca1 K1 43.04(5) . . ?
C21 Ca1 K1 43.07(5) . . ?
C18 Ca1 K1 42.72(5) . . ?
C22 Ca1 K1 45.03(6) . . ?
C17 Ca1 K1 43.73(5) . . ?
C24 Ca1 K1 44.86(5) . . ?
C19 Ca1 K1 44.50(5) . . ?
C18 K1 C23 27.31(8) . . ?
C18 K1 C21 27.25(8) . . ?
C23 K1 C21 51.45(7) . . ?
C18 K1 C17 51.42(7) . . ?
C23 K1 C17 68.73(7) . . ?
C21 K1 C17 27.10(7) . . ?
C18 K1 C12 159.32(8) . . ?
C23 K1 C12 170.85(7) . . ?
C21 K1 C12 132.97(8) . . ?
C17 K1 C12 112.25(7) . . ?
C18 K1 C20 51.25(7) . . ?
C23 K1 C20 26.92(7) . . ?
C21 K1 C20 68.50(7) . . ?
C17 K1 C20 74.64(7) . . ?
C12 K1 C20 143.93(7) . . ?
C18 K1 C9 132.46(8) . . ?
C23 K1 C9 157.70(7) . . ?
C21 K1 C9 106.61(7) . . ?
C17 K1 C9 89.47(7) . . ?
C12 K1 C9 26.86(7) . . ?
C20 K1 C9 152.35(7) . . ?
C18 K1 C10 163.64(7) . . ?
C23 K1 C10 151.84(7) . . ?
C21 K1 C10 155.02(7) . . ?
C17 K1 C10 138.89(7) . . ?
C12 K1 C10 26.74(7) . . ?
C20 K1 C10 136.17(7) . . ?
C9 K1 C10 50.44(7) . . ?
C18 K1 C19 68.69(7) . . ?
C23 K1 C19 74.94(7) . . ?
C21 K1 C19 50.97(7) . . ?
C17 K1 C19 26.74(7) . . ?
C12 K1 C19 101.85(7) . . ?
C20 K1 C19 67.84(7) . . ?
C9 K1 C19 87.74(7) . . ?
C10 K1 C19 126.36(7) . . ?
C18 K1 C11 109.76(7) . . ?
C23 K1 C11 137.07(7) . . ?
C21 K1 C11 87.70(7) . . ?
C17 K1 C11 79.71(7) . . ?
C12 K1 C11 50.52(7) . . ?
C20 K1 C11 154.28(7) . . ?
C9 K1 C11 26.55(7) . . ?
C10 K1 C11 67.34(6) . . ?
C19 K1 C11 89.89(7) . . ?
C18 K1 C24 74.98(7) . . ?
C23 K1 C24 68.07(7) . . ?
C21 K1 C24 68.17(7) . . ?
C17 K1 C24 50.52(7) . . ?
C12 K1 C24 105.16(7) . . ?
C20 K1 C24 50.32(7) . . ?
C9 K1 C24 102.14(7) . . ?
C10 K1 C24 121.29(7) . . ?
C19 K1 C24 26.67(7) . . ?
C11 K1 C24 112.68(7) . . ?
C18 K1 C22 68.38(7) . . ?
C23 K1 C22 50.67(7) . . ?
C21 K1 C22 74.63(7) . . ?
C17 K1 C22 67.74(7) . . ?
C12 K1 C22 120.67(7) . . ?
C20 K1 C22 26.56(7) . . ?
C9 K1 C22 126.21(7) . . ?
C10 K1 C22 124.99(7) . . ?
C19 K1 C22 50.35(7) . . ?
C11 K1 C22 139.13(7) . . ?
C24 K1 C22 26.49(7) . . ?
C3 Ho1 C2 31.38(10) . . ?
C3 Ho1 C5 81.36(9) . . ?
C2 Ho1 C5 59.78(9) . . ?
C3 Ho1 C7 31.37(10) . . ?
C2 Ho1 C7 59.81(10) . . ?
C5 Ho1 C7 89.41(8) . . ?
C3 Ho1 C4 89.74(8) . . ?
C2 Ho1 C4 81.31(9) . . ?
C5 Ho1 C4 31.35(9) . . ?
C7 Ho1 C4 80.97(9) . . ?
C3 Ho1 C1 59.85(10) . . ?
C2 Ho1 C1 31.29(9) . . ?
C5 Ho1 C1 31.25(9) . . ?
C7 Ho1 C1 81.10(9) . . ?
C4 Ho1 C1 59.78(9) . . ?
C3 Ho1 C6 81.02(9) . . ?
C2 Ho1 C6 89.29(9) . . ?
C5 Ho1 C6 59.55(9) . . ?
C7 Ho1 C6 59.35(10) . . ?
C4 Ho1 C6 31.11(9) . . ?
C1 Ho1 C6 80.85(9) . . ?
C3 Ho1 C8 59.55(10) . . ?
C2 Ho1 C8 80.90(9) . . ?
C5 Ho1 C8 80.87(8) . . ?
C7 Ho1 C8 30.95(10) . . ?
C4 Ho1 C8 59.49(9) . . ?
C1 Ho1 C8 89.11(9) . . ?
C6 Ho1 C8 31.10(9) . . ?
C3 Ho1 C9 149.38(9) . . ?
C2 Ho1 C9 121.24(9) . . ?
C5 Ho1 C9 91.77(8) . . ?
C7 Ho1 C9 178.73(8) . . ?
C4 Ho1 C9 99.81(8) . . ?
C1 Ho1 C9 100.15(8) . . ?
C6 Ho1 C9 120.96(9) . . ?
C8 Ho1 C9 148.92(9) . . ?
C3 Ho1 C13 119.22(9) . . ?
C2 Ho1 C13 147.46(9) . . ?
C5 Ho1 C13 150.22(9) . . ?
C7 Ho1 C13 98.55(8) . . ?
C4 Ho1 C13 121.61(8) . . ?
C1 Ho1 C13 178.53(9) . . ?
C6 Ho1 C13 100.21(8) . . ?
C8 Ho1 C13 91.30(8) . . ?
C9 Ho1 C13 80.20(8) . . ?
C3 Ho1 C16 97.91(9) . . ?
C2 Ho1 C16 119.21(9) . . ?
C5 Ho1 C16 178.89(9) . . ?
C7 Ho1 C16 90.38(8) . . ?
C4 Ho1 C16 149.63(9) . . ?
C1 Ho1 C16 147.65(9) . . ?
C6 Ho1 C16 121.21(9) . . ?
C8 Ho1 C16 99.49(8) . . ?
C9 Ho1 C16 88.45(8) . . ?
C13 Ho1 C16 30.88(8) . . ?
C3 Ho1 C11 120.94(9) . . ?
C2 Ho1 C11 99.76(8) . . ?
C5 Ho1 C11 99.67(8) . . ?
C7 Ho1 C11 149.34(10) . . ?
C4 Ho1 C11 120.81(8) . . ?
C1 Ho1 C11 91.59(8) . . ?
C6 Ho1 C11 148.98(9) . . ?
C8 Ho1 C11 179.29(8) . . ?
C9 Ho1 C11 30.75(8) . . ?
C13 Ho1 C11 88.00(7) . . ?
C16 Ho1 C11 79.97(8) . . ?
C25 O1 C28 109.15(18) . . ?
C25 O1 Ca1 129.45(14) . . ?
C28 O1 Ca1 121.27(14) . . ?
C29 O2 C32 109.32(19) . . ?
C29 O2 Ca1 120.55(14) . . ?
C32 O2 Ca1 129.91(14) . . ?
C36 O3 C33 106.50(19) . . ?
C36 O3 Ca1 126.53(15) . . ?
C33 O3 Ca1 120.03(15) . . ?
C5 C1 C2 134.8(3) . . ?
C5 C1 Ho1 74.05(14) . . ?
C2 C1 Ho1 74.01(15) . . ?
C5 C1 H1 112.6 . . ?
C2 C1 H1 112.6 . . ?
Ho1 C1 H1 135.7 . . ?
C3 C2 C1 134.9(3) . . ?
C3 C2 Ho1 73.98(15) . . ?
C1 C2 Ho1 74.70(15) . . ?
C3 C2 H2 112.5 . . ?
C1 C2 H2 112.5 . . ?
Ho1 C2 H2 134.8 . . ?
C7 C3 C2 134.9(3) . . ?
C7 C3 Ho1 74.69(16) . . ?
C2 C3 Ho1 74.64(15) . . ?
C7 C3 H3 112.6 . . ?
C2 C3 H3 112.6 . . ?
Ho1 C3 H3 133.6 . . ?
C6 C4 C5 134.6(3) . . ?
C6 C4 Ho1 74.81(16) . . ?
C5 C4 Ho1 74.07(15) . . ?
C6 C4 H4 112.7 . . ?
C5 C4 H4 112.7 . . ?
Ho1 C4 H4 134.0 . . ?
C1 C5 C4 135.3(3) . . ?
C1 C5 Ho1 74.70(15) . . ?
C4 C5 Ho1 74.57(15) . . ?
C1 C5 H5 112.3 . . ?
C4 C5 H5 112.3 . . ?
Ho1 C5 H5 134.2 . . ?
C4 C6 C8 135.2(3) . . ?
C4 C6 Ho1 74.08(16) . . ?
C8 C6 Ho1 74.46(16) . . ?
C4 C6 H6 112.4 . . ?
C8 C6 H6 112.4 . . ?
Ho1 C6 H6 135.3 . . ?
C8 C7 C3 135.3(3) . . ?
C8 C7 Ho1 75.14(16) . . ?
C3 C7 Ho1 73.94(15) . . ?
C8 C7 H7 112.4 . . ?
C3 C7 H7 112.4 . . ?
Ho1 C7 H7 134.5 . . ?
C7 C8 C6 135.0(3) . . ?
C7 C8 Ho1 73.91(16) . . ?
C6 C8 Ho1 74.43(15) . . ?
C7 C8 H8 112.5 . . ?
C6 C8 H8 112.5 . . ?
Ho1 C8 H8 135.5 . . ?
C11 C9 C12 135.3(2) . . ?
C11 C9 Ho1 75.03(14) . . ?
C12 C9 Ho1 75.07(13) . . ?
C11 C9 K1 77.37(14) . . ?
C12 C9 K1 76.40(14) . . ?
Ho1 C9 K1 100.62(8) . . ?
C11 C9 H9 112.3 . . ?
C12 C9 H9 112.3 . . ?
Ho1 C9 H9 132.7 . . ?
K1 C9 H9 126.6 . . ?
C12 C10 C13 135.6(2) . . ?
C12 C10 Ho1 74.73(13) . . ?
C13 C10 Ho1 74.11(14) . . ?
C12 C10 K1 76.19(14) . . ?
C13 C10 K1 79.12(14) . . ?
Ho1 C10 K1 100.20(7) . . ?
C12 C10 H10 112.2 . . ?
C13 C10 H10 112.2 . . ?
Ho1 C10 H10 135.3 . . ?
K1 C10 H10 124.5 . . ?
C9 C11 C15 135.2(2) . . ?
C9 C11 Ho1 74.21(14) . . ?
C15 C11 Ho1 75.39(14) . . ?
C9 C11 K1 76.08(14) . . ?
C15 C11 K1 77.74(14) . . ?
Ho1 C11 K1 99.96(7) . . ?
C9 C11 H11 112.4 . . ?
C15 C11 H11 112.4 . . ?
Ho1 C11 H11 133.5 . . ?
K1 C11 H11 126.5 . . ?
C10 C12 C9 134.0(2) . . ?
C10 C12 Ho1 74.45(13) . . ?
C9 C12 Ho1 73.95(13) . . ?
C10 C12 K1 77.07(14) . . ?
C9 C12 K1 76.74(14) . . ?
Ho1 C12 K1 100.40(7) . . ?
C10 C12 H12 113.0 . . ?
C9 C12 H12 113.0 . . ?
Ho1 C12 H12 134.2 . . ?
K1 C12 H12 125.4 . . ?
C16 C13 C10 135.1(2) . . ?
C16 C13 Ho1 74.74(14) . . ?
C10 C13 Ho1 74.94(13) . . ?
C16 C13 K1 78.48(14) . . ?
C10 C13 K1 74.44(14) . . ?
Ho1 C13 K1 98.95(7) . . ?
C16 C13 H13 112.4 . . ?
C10 C13 H13 112.4 . . ?
Ho1 C13 H13 133.2 . . ?
K1 C13 H13 127.8 . . ?
C15 C14 C16 134.6(2) . . ?
C15 C14 Ho1 74.92(14) . . ?
C16 C14 Ho1 73.79(14) . . ?
C15 C14 K1 75.11(14) . . ?
C16 C14 K1 77.60(14) . . ?
Ho1 C14 K1 97.89(8) . . ?
C15 C14 H14 112.7 . . ?
C16 C14 H14 112.7 . . ?
Ho1 C14 H14 134.4 . . ?
K1 C14 H14 127.7 . . ?
C14 C15 C11 135.1(2) . . ?
C14 C15 Ho1 74.46(15) . . ?
C11 C15 Ho1 73.84(14) . . ?
C14 C15 K1 78.74(14) . . ?
C11 C15 K1 75.73(14) . . ?
Ho1 C15 K1 98.88(8) . . ?
C14 C15 H15 112.4 . . ?
C11 C15 H15 112.4 . . ?
Ho1 C15 H15 135.7 . . ?
K1 C15 H15 125.4 . . ?
C13 C16 C14 134.9(2) . . ?
C13 C16 Ho1 74.38(14) . . ?
C14 C16 Ho1 75.33(14) . . ?
C13 C16 K1 75.56(14) . . ?
C14 C16 K1 76.40(14) . . ?
Ho1 C16 K1 97.95(8) . . ?
C13 C16 H16 112.6 . . ?
C14 C16 H16 112.6 . . ?
Ho1 C16 H16 132.9 . . ?
K1 C16 H16 129.1 . . ?
C19 C17 C21 135.3(2) . . ?
C19 C17 Ca1 75.34(15) . . ?
C21 C17 Ca1 74.10(15) . . ?
C19 C17 K1 77.94(15) . . ?
C21 C17 K1 75.33(14) . . ?
Ca1 C17 K1 98.76(8) . . ?
C19 C17 H17 112.4 . . ?
C21 C17 H17 112.4 . . ?
Ca1 C17 H17 133.8 . . ?
K1 C17 H17 127.4 . . ?
C21 C18 C23 134.6(2) . . ?
C21 C18 Ca1 74.55(15) . . ?
C23 C18 Ca1 74.29(14) . . ?
C21 C18 K1 77.00(14) . . ?
C23 C18 K1 76.96(14) . . ?
Ca1 C18 K1 100.14(8) . . ?
C21 C18 H18 112.7 . . ?
C23 C18 H18 112.7 . . ?
Ca1 C18 H18 134.1 . . ?
K1 C18 H18 125.7 . . ?
C17 C19 C24 134.7(2) . . ?
C17 C19 Ca1 74.13(15) . . ?
C24 C19 Ca1 74.49(14) . . ?
C17 C19 K1 75.32(14) . . ?
C24 C19 K1 77.35(14) . . ?
Ca1 C19 K1 97.61(8) . . ?
C17 C19 H19 112.7 . . ?
C24 C19 H19 112.7 . . ?
Ca1 C19 H19 134.6 . . ?
K1 C19 H19 127.8 . . ?
C23 C20 C22 135.2(2) . . ?
C23 C20 Ca1 74.67(14) . . ?
C22 C20 Ca1 74.99(14) . . ?
C23 C20 K1 74.57(14) . . ?
C22 C20 K1 78.30(15) . . ?
Ca1 C20 K1 98.71(8) . . ?
C23 C20 H20 112.4 . . ?
C22 C20 H20 112.4 . . ?
Ca1 C20 H20 133.3 . . ?
K1 C20 H20 127.9 . . ?
C18 C21 C17 135.1(2) . . ?
C18 C21 Ca1 74.65(15) . . ?
C17 C21 Ca1 75.11(15) . . ?
C18 C21 K1 75.74(14) . . ?
C17 C21 K1 77.57(15) . . ?
Ca1 C21 K1 99.77(8) . . ?
C18 C21 H21 112.5 . . ?
C17 C21 H21 112.5 . . ?
Ca1 C21 H21 133.1 . . ?
K1 C21 H21 127.2 . . ?
C20 C22 C24 134.6(2) . . ?
C20 C22 Ca1 74.15(14) . . ?
C24 C22 Ca1 75.46(14) . . ?
C20 C22 K1 75.14(14) . . ?
C24 C22 K1 76.34(15) . . ?
Ca1 C22 K1 97.50(8) . . ?
C20 C22 H22 112.7 . . ?
C24 C22 H22 112.7 . . ?
Ca1 C22 H22 132.8 . . ?
K1 C22 H22 129.7 . . ?
C20 C23 C18 135.3(2) . . ?
C20 C23 Ca1 74.46(14) . . ?
C18 C23 Ca1 74.81(14) . . ?
C20 C23 K1 78.50(15) . . ?
C18 C23 K1 75.72(14) . . ?
Ca1 C23 K1 99.90(8) . . ?
C20 C23 H23 112.3 . . ?
C18 C23 H23 112.3 . . ?
Ca1 C23 H23 134.2 . . ?
K1 C23 H23 125.9 . . ?
C22 C24 C19 135.2(2) . . ?
C22 C24 Ca1 73.82(14) . . ?
C19 C24 Ca1 74.87(14) . . ?
C22 C24 K1 77.17(15) . . ?
C19 C24 K1 75.98(14) . . ?
Ca1 C24 K1 97.30(8) . . ?
C22 C24 H24 112.4 . . ?
C19 C24 H24 112.4 . . ?
Ca1 C24 H24 135.1 . . ?
K1 C24 H24 127.6 . . ?
O1 C25 C26 105.7(2) . . ?
O1 C25 H25A 110.6 . . ?
C26 C25 H25A 110.6 . . ?
O1 C25 H25B 110.6 . . ?
C26 C25 H25B 110.6 . . ?
H25A C25 H25B 108.7 . . ?
C25 C26 C27 102.0(2) . . ?
C25 C26 H26A 111.4 . . ?
C27 C26 H26A 111.4 . . ?
C25 C26 H26B 111.4 . . ?
C27 C26 H26B 111.4 . . ?
H26A C26 H26B 109.2 . . ?
C28 C27 C26 101.8(2) . . ?
C28 C27 H27A 111.4 . . ?
C26 C27 H27A 111.4 . . ?
C28 C27 H27B 111.4 . . ?
C26 C27 H27B 111.4 . . ?
H27A C27 H27B 109.3 . . ?
O1 C28 C27 105.7(2) . . ?
O1 C28 H28A 110.6 . . ?
C27 C28 H28A 110.6 . . ?
O1 C28 H28B 110.6 . . ?
C27 C28 H28B 110.6 . . ?
H28A C28 H28B 108.7 . . ?
O2 C29 C30 106.3(2) . . ?
O2 C29 H29A 110.5 . . ?
C30 C29 H29A 110.5 . . ?
O2 C29 H29B 110.5 . . ?
C30 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
C29 C30 C31 102.0(2) . . ?
C29 C30 H30A 111.4 . . ?
C31 C30 H30A 111.4 . . ?
C29 C30 H30B 111.4 . . ?
C31 C30 H30B 111.4 . . ?
H30A C30 H30B 109.2 . . ?
C32 C31 C30 102.1(2) . . ?
C32 C31 H31A 111.4 . . ?
C30 C31 H31A 111.4 . . ?
C32 C31 H31B 111.4 . . ?
C30 C31 H31B 111.4 . . ?
H31A C31 H31B 109.2 . . ?
O2 C32 C31 104.8(2) . . ?
O2 C32 H32A 110.8 . . ?
C31 C32 H32A 110.8 . . ?
O2 C32 H32B 110.8 . . ?
C31 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
O3 C33 C34 105.6(2) . . ?
O3 C33 H33A 110.6 . . ?
C34 C33 H33A 110.6 . . ?
O3 C33 H33B 110.6 . . ?
C34 C33 H33B 110.6 . . ?
H33A C33 H33B 108.7 . . ?
C35 C34 C33 105.8(3) . . ?
C35 C34 H34A 110.6 . . ?
C33 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
C34 C35 C36 105.2(3) . . ?
C34 C35 H35A 110.7 . . ?
C36 C35 H35A 110.7 . . ?
C34 C35 H35B 110.7 . . ?
C36 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
O3 C36 C35 105.2(2) . . ?
O3 C36 H36A 110.7 . . ?
C35 C36 H36A 110.7 . . ?
O3 C36 H36B 110.7 . . ?
C35 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?

_refine_diff_density_max         0.921
_refine_diff_density_min         -1.522
_refine_diff_density_rms         0.120


####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2090496'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2021-06-17 deposited with the CCDC.	2022-02-18 downloaded from the CCDC.
;

_audit_creation_date             2019-02-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H48 Ca K O3 Tm'
_chemical_formula_sum            'C36 H48 Ca K O3 Tm'
_chemical_formula_weight         776.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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'
Tm Tm -0.3139 5.2483 '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                   9.2649(8)
_cell_length_b                   13.9648(11)
_cell_length_c                   26.111(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.8583(15)
_cell_angle_gamma                90
_cell_volume                     3377.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.70
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.454
_exptl_absorpt_coefficient_mu    2.935
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.4232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction. 
wR2(int) was 0.1088 before and 0.0589 after correction. The Ratio of 
minimum to maximum transmission is 0.5662. The λ/2 correction factor 
is not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            108685
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.865
_diffrn_reflns_theta_min         2.758
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14592
_reflns_number_total             17902
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (bruker, 2016)'
_computing_data_collection       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.626
_refine_diff_density_min         -2.155
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         17902
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.129
_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)+(0.0255P)²+3.1666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0753
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Ca1 Ca 0.11854(4) 0.68551(3) 0.64642(2) 0.01670(6) Uani 1 1 d . . . . .
K1 K 0.46441(5) 0.62280(3) 0.75423(2) 0.02319(8) Uani 1 1 d . . . . .
Tm1 Tm 0.75663(2) 0.69259(2) 0.88104(2) 0.01787(2) Uani 1 1 d . . . . .
O1 O -0.06916(16) 0.80182(11) 0.64663(6) 0.0233(3) Uani 1 1 d . . . . .
O2 O -0.07382(15) 0.58337(11) 0.61699(5) 0.0223(3) Uani 1 1 d . . . . .
O3 O 0.13300(16) 0.73709(11) 0.56008(5) 0.0225(3) Uani 1 1 d . . . . .
C1 C 0.8155(2) 0.84762(16) 0.93252(8) 0.0266(4) Uani 1 1 d . . . . .
H1 H 0.783147 0.912170 0.932129 0.032 Uiso 1 1 calc R . . . .
C2 C 0.7338(3) 0.78896(19) 0.96543(9) 0.0306(5) Uani 1 1 d . . . . .
H2 H 0.658488 0.823026 0.981704 0.037 Uiso 1 1 calc R . . . .
C3 C 0.7384(3) 0.6913(2) 0.97965(8) 0.0329(5) Uani 1 1 d . . . . .
H3 H 0.664206 0.674960 1.002792 0.039 Uiso 1 1 calc R . . . .
C4 C 1.0215(2) 0.75324(17) 0.88783(8) 0.0266(4) Uani 1 1 d . . . . .
H4 H 1.093594 0.768879 0.863743 0.032 Uiso 1 1 calc R . . . .
C5 C 0.9340(2) 0.83248(16) 0.90013(8) 0.0261(4) Uani 1 1 d . . . . .
H5 H 0.961316 0.888948 0.882449 0.031 Uiso 1 1 calc R . . . .
C6 C 1.0270(2) 0.65599(18) 0.90294(9) 0.0296(4) Uani 1 1 d . . . . .
H6 H 1.102578 0.621635 0.887019 0.035 Uiso 1 1 calc R . . . .
C7 C 0.8265(3) 0.61264(19) 0.96775(9) 0.0336(5) Uani 1 1 d . . . . .
H7 H 0.798734 0.555924 0.985115 0.040 Uiso 1 1 calc R . . . .
C8 C 0.9456(3) 0.59845(17) 0.93628(10) 0.0324(5) Uani 1 1 d . . . . .
H8 H 0.980127 0.534435 0.937720 0.039 Uiso 1 1 calc R . . . .
C9 C 0.6840(2) 0.76976(14) 0.79265(7) 0.0201(3) Uani 1 1 d . . . . .
H9 H 0.713983 0.826143 0.775446 0.024 Uiso 1 1 calc R . . . .
C10 C 0.7715(2) 0.59237(14) 0.79574(7) 0.0203(3) Uani 1 1 d . . . . .
H10 H 0.844269 0.556560 0.779068 0.024 Uiso 1 1 calc R . . . .
C11 C 0.5653(2) 0.78606(14) 0.82445(8) 0.0214(3) Uani 1 1 d . . . . .
H11 H 0.532984 0.850589 0.823121 0.026 Uiso 1 1 calc R . . . .
C12 C 0.7695(2) 0.68921(14) 0.78020(7) 0.0195(3) Uani 1 1 d . . . . .
H12 H 0.841651 0.703567 0.755912 0.023 Uiso 1 1 calc R . . . .
C13 C 0.6913(2) 0.53564(14) 0.83022(8) 0.0210(3) Uani 1 1 d . . . . .
H13 H 0.724250 0.471267 0.831739 0.025 Uiso 1 1 calc R . . . .
C14 C 0.4857(2) 0.63236(16) 0.87406(8) 0.0245(4) Uani 1 1 d . . . . .
H14 H 0.412050 0.617653 0.897735 0.029 Uiso 1 1 calc R . . . .
C15 C 0.4824(2) 0.72919(17) 0.85799(8) 0.0244(4) Uani 1 1 d . . . . .
H15 H 0.406590 0.764355 0.873318 0.029 Uiso 1 1 calc R . . . .
C16 C 0.5737(2) 0.55267(15) 0.86288(8) 0.0232(4) Uani 1 1 d . . . . .
H16 H 0.547640 0.497362 0.881795 0.028 Uiso 1 1 calc R . . . .
C17 C 0.2749(2) 0.78448(15) 0.71458(8) 0.0246(4) Uani 1 1 d . . . . .
H17 H 0.274622 0.849385 0.725481 0.030 Uiso 1 1 calc R . . . .
C18 C 0.1438(2) 0.62854(17) 0.74308(8) 0.0258(4) Uani 1 1 d . . . . .
H18 H 0.076989 0.612745 0.769007 0.031 Uiso 1 1 calc R . . . .
C19 C 0.3689(2) 0.76861(16) 0.67320(9) 0.0251(4) Uani 1 1 d . . . . .
H19 H 0.417810 0.825195 0.663132 0.030 Uiso 1 1 calc R . . . .
C20 C 0.2743(2) 0.53304(15) 0.67118(9) 0.0262(4) Uani 1 1 d . . . . .
H20 H 0.273791 0.468311 0.659981 0.031 Uiso 1 1 calc R . . . .
C21 C 0.1818(2) 0.72665(17) 0.74338(8) 0.0256(4) Uani 1 1 d . . . . .
H21 H 0.132989 0.761744 0.769042 0.031 Uiso 1 1 calc R . . . .
C22 C 0.3666(2) 0.59141(17) 0.64221(8) 0.0267(4) Uani 1 1 d . . . . .
H22 H 0.412380 0.557036 0.615590 0.032 Uiso 1 1 calc R . . . .
C23 C 0.1824(2) 0.54874(16) 0.71306(9) 0.0263(4) Uani 1 1 d . . . . .
H23 H 0.135151 0.491806 0.723548 0.032 Uiso 1 1 calc R . . . .
C24 C 0.4070(2) 0.68851(17) 0.64338(8) 0.0261(4) Uani 1 1 d . . . . .
H24 H 0.476142 0.703719 0.618153 0.031 Uiso 1 1 calc R . . . .
C25 C -0.0841(2) 0.88679(16) 0.67809(8) 0.0248(4) Uani 1 1 d . . . . .
H25A H -0.009975 0.934887 0.669357 0.030 Uiso 1 1 calc R . . . .
H25B H -0.073624 0.870452 0.714854 0.030 Uiso 1 1 calc R . . . .
C26 C -0.2344(2) 0.92523(17) 0.66648(8) 0.0260(4) Uani 1 1 d . . . . .
H26A H -0.238385 0.995646 0.670618 0.031 Uiso 1 1 calc R . . . .
H26B H -0.307306 0.895225 0.688711 0.031 Uiso 1 1 calc R . . . .
C27 C -0.2565(2) 0.89611(16) 0.61068(8) 0.0256(4) Uani 1 1 d . . . . .
H27A H -0.360330 0.893185 0.601291 0.031 Uiso 1 1 calc R . . . .
H27B H -0.207214 0.940918 0.587326 0.031 Uiso 1 1 calc R . . . .
C28 C -0.1881(2) 0.79796(16) 0.60950(9) 0.0280(4) Uani 1 1 d . . . . .
H28A H -0.258809 0.748197 0.619161 0.034 Uiso 1 1 calc R . . . .
H28B H -0.152083 0.783365 0.574862 0.034 Uiso 1 1 calc R . . . .
C29 C -0.1718(2) 0.53974(19) 0.65323(9) 0.0296(4) Uani 1 1 d . . . . .
H29A H -0.225771 0.589659 0.671855 0.036 Uiso 1 1 calc R . . . .
H29B H -0.117400 0.500393 0.678472 0.036 Uiso 1 1 calc R . . . .
C30 C -0.2744(2) 0.47767(17) 0.62204(10) 0.0296(4) Uani 1 1 d . . . . .
H30A H -0.371361 0.475722 0.637419 0.036 Uiso 1 1 calc R . . . .
H30B H -0.237149 0.411544 0.618745 0.036 Uiso 1 1 calc R . . . .
C31 C -0.2778(2) 0.52915(17) 0.57026(9) 0.0275(4) Uani 1 1 d . . . . .
H31A H -0.307293 0.485293 0.542206 0.033 Uiso 1 1 calc R . . . .
H31B H -0.343921 0.584850 0.570638 0.033 Uiso 1 1 calc R . . . .
C32 C -0.1219(2) 0.56037(15) 0.56514(8) 0.0231(4) Uani 1 1 d . . . . .
H32A H -0.062907 0.508106 0.550701 0.028 Uiso 1 1 calc R . . . .
H32B H -0.114894 0.617154 0.542619 0.028 Uiso 1 1 calc R . . . .
C33 C 0.1656(3) 0.83605(17) 0.54880(9) 0.0288(4) Uani 1 1 d . . . . .
H33A H 0.180467 0.872938 0.580824 0.035 Uiso 1 1 calc R . . . .
H33B H 0.085875 0.865784 0.528765 0.035 Uiso 1 1 calc R . . . .
C34 C 0.3029(4) 0.8340(2) 0.51791(13) 0.0474(7) Uani 1 1 d . . . . .
H34A H 0.295673 0.878737 0.488564 0.057 Uiso 1 1 calc R . . . .
H34B H 0.387136 0.852323 0.539519 0.057 Uiso 1 1 calc R . . . .
C35 C 0.3174(3) 0.7323(2) 0.49944(12) 0.0449(7) Uani 1 1 d . . . . .
H35A H 0.405172 0.702142 0.514321 0.054 Uiso 1 1 calc R . . . .
H35B H 0.323312 0.730300 0.461632 0.054 Uiso 1 1 calc R . . . .
C36 C 0.1833(3) 0.68159(18) 0.51736(9) 0.0303(4) Uani 1 1 d . . . . .
H36A H 0.109180 0.679389 0.489672 0.036 Uiso 1 1 calc R . . . .
H36B H 0.206183 0.615276 0.528148 0.036 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
Ca1 O1 2.3797(14) . ?
Ca1 O2 2.4000(15) . ?
Ca1 O3 2.3724(15) . ?
Ca1 C17 2.664(2) . ?
Ca1 C18 2.653(2) . ?
Ca1 C19 2.677(2) . ?
Ca1 C20 2.647(2) . ?
Ca1 C21 2.653(2) . ?
Ca1 C22 2.651(2) . ?
Ca1 C23 2.645(2) . ?
Ca1 C24 2.675(2) . ?
K1 C9 3.049(2) . ?
K1 C10 3.059(2) . ?
K1 C11 3.063(2) . ?
K1 C12 3.0413(19) . ?
K1 C17 3.033(2) . ?
K1 C18 2.982(2) . ?
K1 C19 3.058(2) . ?
K1 C20 3.043(2) . ?
K1 C21 3.003(2) . ?
K1 C22 3.080(2) . ?
K1 C23 2.995(2) . ?
K1 C24 3.075(2) . ?
Tm1 C1 2.602(2) . ?
Tm1 C2 2.593(2) . ?
Tm1 C3 2.583(2) . ?
Tm1 C4 2.599(2) . ?
Tm1 C5 2.596(2) . ?
Tm1 C6 2.611(2) . ?
Tm1 C7 2.598(2) . ?
Tm1 C8 2.607(2) . ?
Tm1 C9 2.6257(19) . ?
Tm1 C10 2.6357(19) . ?
Tm1 C13 2.6279(19) . ?
Tm1 C16 2.6251(19) . ?
O1 C25 1.451(2) . ?
O1 C28 1.458(2) . ?
O2 C29 1.455(3) . ?
O2 C32 1.455(2) . ?
O3 C33 1.446(3) . ?
O3 C36 1.441(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.415(3) . ?
C1 C5 1.411(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.413(4) . ?
C3 H3 0.9500 . ?
C3 C7 1.407(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.411(3) . ?
C4 C6 1.415(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C8 1.411(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.400(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C11 1.407(3) . ?
C9 C12 1.416(3) . ?
C10 H10 0.9500 . ?
C10 C12 1.412(3) . ?
C10 C13 1.418(3) . ?
C11 H11 0.9500 . ?
C11 C15 1.417(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C16 1.414(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.416(3) . ?
C14 C16 1.413(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C19 1.415(3) . ?
C17 C21 1.408(3) . ?
C18 H18 0.9500 . ?
C18 C21 1.414(3) . ?
C18 C23 1.412(3) . ?
C19 H19 0.9500 . ?
C19 C24 1.411(3) . ?
C20 H20 0.9500 . ?
C20 C22 1.410(3) . ?
C20 C23 1.413(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C24 1.407(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.519(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.524(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.510(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.515(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.531(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.517(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.516(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.506(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.511(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 O2 82.37(5) . . ?
O1 Ca1 C17 91.98(6) . . ?
O1 Ca1 C18 104.86(6) . . ?
O1 Ca1 C19 109.50(6) . . ?
O1 Ca1 C20 160.79(7) . . ?
O1 Ca1 C21 90.06(6) . . ?
O1 Ca1 C22 166.51(7) . . ?
O1 Ca1 C23 130.37(7) . . ?
O1 Ca1 C24 136.03(7) . . ?
O2 Ca1 C17 156.33(6) . . ?
O2 Ca1 C18 100.42(6) . . ?
O2 Ca1 C19 167.84(6) . . ?
O2 Ca1 C20 89.98(6) . . ?
O2 Ca1 C21 125.91(6) . . ?
O2 Ca1 C22 109.40(6) . . ?
O2 Ca1 C23 86.51(6) . . ?
O2 Ca1 C24 137.49(7) . . ?
O3 Ca1 O1 81.17(5) . . ?
O3 Ca1 O2 85.90(5) . . ?
O3 Ca1 C17 116.06(6) . . ?
O3 Ca1 C18 171.71(6) . . ?
O3 Ca1 C19 93.18(6) . . ?
O3 Ca1 C20 115.97(6) . . ?
O3 Ca1 C21 145.72(7) . . ?
O3 Ca1 C22 92.85(6) . . ?
O3 Ca1 C23 146.02(7) . . ?
O3 Ca1 C24 84.05(6) . . ?
C17 Ca1 C19 30.73(7) . . ?
C17 Ca1 C24 58.55(7) . . ?
C18 Ca1 C17 58.73(7) . . ?
C18 Ca1 C19 79.51(7) . . ?
C18 Ca1 C24 87.66(6) . . ?
C20 Ca1 C17 88.00(7) . . ?
C20 Ca1 C18 59.11(7) . . ?
C20 Ca1 C19 79.51(7) . . ?
C20 Ca1 C21 80.18(7) . . ?
C20 Ca1 C22 30.86(7) . . ?
C20 Ca1 C24 58.57(7) . . ?
C21 Ca1 C17 30.71(7) . . ?
C21 Ca1 C18 30.92(8) . . ?
C21 Ca1 C19 58.59(7) . . ?
C21 Ca1 C24 79.55(7) . . ?
C22 Ca1 C17 79.73(7) . . ?
C22 Ca1 C18 80.02(7) . . ?
C22 Ca1 C19 58.50(7) . . ?
C22 Ca1 C21 88.15(7) . . ?
C22 Ca1 C24 30.63(7) . . ?
C23 Ca1 C17 79.70(7) . . ?
C23 Ca1 C18 30.91(7) . . ?
C23 Ca1 C19 87.53(7) . . ?
C23 Ca1 C20 30.98(7) . . ?
C23 Ca1 C21 58.97(7) . . ?
C23 Ca1 C22 58.92(7) . . ?
C23 Ca1 C24 79.46(7) . . ?
C24 Ca1 C19 30.57(7) . . ?
C9 K1 C10 50.54(5) . . ?
C9 K1 C11 26.61(5) . . ?
C9 K1 C19 87.95(6) . . ?
C9 K1 C22 126.41(6) . . ?
C9 K1 C24 102.36(6) . . ?
C10 K1 C11 67.51(5) . . ?
C10 K1 C22 125.14(5) . . ?
C10 K1 C24 121.46(5) . . ?
C11 K1 C22 139.20(6) . . ?
C11 K1 C24 112.84(6) . . ?
C12 K1 C9 26.89(5) . . ?
C12 K1 C10 26.76(5) . . ?
C12 K1 C11 50.61(5) . . ?
C12 K1 C19 102.10(6) . . ?
C12 K1 C20 144.14(6) . . ?
C12 K1 C22 120.95(6) . . ?
C12 K1 C24 105.43(5) . . ?
C17 K1 C9 89.50(6) . . ?
C17 K1 C10 139.02(6) . . ?
C17 K1 C11 79.63(6) . . ?
C17 K1 C12 112.35(6) . . ?
C17 K1 C19 26.87(6) . . ?
C17 K1 C20 74.78(6) . . ?
C17 K1 C22 67.74(6) . . ?
C17 K1 C24 50.61(6) . . ?
C18 K1 C9 132.30(6) . . ?
C18 K1 C10 163.41(6) . . ?
C18 K1 C11 109.45(6) . . ?
C18 K1 C12 159.18(6) . . ?
C18 K1 C17 51.38(6) . . ?
C18 K1 C19 68.71(6) . . ?
C18 K1 C20 51.42(6) . . ?
C18 K1 C21 27.34(7) . . ?
C18 K1 C22 68.44(6) . . ?
C18 K1 C23 27.32(7) . . ?
C18 K1 C24 75.04(5) . . ?
C19 K1 C10 126.56(6) . . ?
C19 K1 C11 90.06(6) . . ?
C19 K1 C22 50.19(6) . . ?
C19 K1 C24 26.59(6) . . ?
C20 K1 C9 152.61(6) . . ?
C20 K1 C10 136.10(6) . . ?
C20 K1 C11 154.32(6) . . ?
C20 K1 C19 67.84(6) . . ?
C20 K1 C22 26.61(6) . . ?
C20 K1 C24 50.36(6) . . ?
C21 K1 C9 106.42(6) . . ?
C21 K1 C10 154.90(6) . . ?
C21 K1 C11 87.41(6) . . ?
C21 K1 C12 132.83(6) . . ?
C21 K1 C17 26.97(6) . . ?
C21 K1 C19 50.96(6) . . ?
C21 K1 C20 68.72(6) . . ?
C21 K1 C22 74.66(5) . . ?
C21 K1 C24 68.20(6) . . ?
C23 K1 C9 157.65(6) . . ?
C23 K1 C10 151.78(6) . . ?
C23 K1 C11 136.78(6) . . ?
C23 K1 C12 171.19(6) . . ?
C23 K1 C17 68.72(6) . . ?
C23 K1 C19 74.91(6) . . ?
C23 K1 C20 27.05(6) . . ?
C23 K1 C21 51.54(6) . . ?
C23 K1 C22 50.75(6) . . ?
C23 K1 C24 68.12(6) . . ?
C24 K1 C22 26.42(6) . . ?
C1 Tm1 C6 81.76(7) . . ?
C1 Tm1 C8 89.99(7) . . ?
C1 Tm1 C9 99.30(7) . . ?
C1 Tm1 C10 149.90(7) . . ?
C1 Tm1 C13 178.63(7) . . ?
C1 Tm1 C16 147.40(7) . . ?
C2 Tm1 C1 31.61(8) . . ?
C2 Tm1 C4 82.06(7) . . ?
C2 Tm1 C5 60.38(8) . . ?
C2 Tm1 C6 90.33(7) . . ?
C2 Tm1 C7 60.32(9) . . ?
C2 Tm1 C8 81.62(8) . . ?
C2 Tm1 C9 120.71(8) . . ?
C2 Tm1 C10 178.17(7) . . ?
C2 Tm1 C13 147.21(7) . . ?
C2 Tm1 C16 118.62(7) . . ?
C3 Tm1 C1 60.46(8) . . ?
C3 Tm1 C2 31.69(8) . . ?
C3 Tm1 C4 90.57(7) . . ?
C3 Tm1 C5 82.20(7) . . ?
C3 Tm1 C6 81.79(8) . . ?
C3 Tm1 C7 31.51(9) . . ?
C3 Tm1 C8 59.90(9) . . ?
C3 Tm1 C9 149.23(8) . . ?
C3 Tm1 C10 147.54(8) . . ?
C3 Tm1 C13 118.67(7) . . ?
C3 Tm1 C16 97.09(7) . . ?
C4 Tm1 C1 60.21(7) . . ?
C4 Tm1 C6 31.51(8) . . ?
C4 Tm1 C8 60.08(8) . . ?
C4 Tm1 C9 98.94(7) . . ?
C4 Tm1 C10 99.75(6) . . ?
C4 Tm1 C13 121.08(7) . . ?
C4 Tm1 C16 149.44(7) . . ?
C5 Tm1 C1 31.51(7) . . ?
C5 Tm1 C4 31.53(8) . . ?
C5 Tm1 C6 60.20(8) . . ?
C5 Tm1 C7 90.41(7) . . ?
C5 Tm1 C8 81.68(7) . . ?
C5 Tm1 C9 90.75(7) . . ?
C5 Tm1 C10 121.39(7) . . ?
C5 Tm1 C13 149.86(7) . . ?
C5 Tm1 C16 178.91(7) . . ?
C6 Tm1 C9 120.34(7) . . ?
C6 Tm1 C10 91.08(7) . . ?
C6 Tm1 C13 99.22(7) . . ?
C6 Tm1 C16 120.56(7) . . ?
C7 Tm1 C1 81.94(8) . . ?
C7 Tm1 C4 81.83(8) . . ?
C7 Tm1 C6 59.95(8) . . ?
C7 Tm1 C8 31.20(9) . . ?
C7 Tm1 C9 178.75(7) . . ?
C7 Tm1 C10 119.52(8) . . ?
C7 Tm1 C13 97.71(7) . . ?
C7 Tm1 C16 89.39(7) . . ?
C8 Tm1 C6 31.38(8) . . ?
C8 Tm1 C9 148.68(8) . . ?
C8 Tm1 C10 99.00(7) . . ?
C8 Tm1 C13 90.37(7) . . ?
C8 Tm1 C16 98.69(7) . . ?
C9 Tm1 C10 59.42(6) . . ?
C9 Tm1 C13 81.05(6) . . ?
C13 Tm1 C10 31.25(6) . . ?
C16 Tm1 C9 89.45(6) . . ?
C16 Tm1 C10 59.60(6) . . ?
C16 Tm1 C13 31.23(6) . . ?
C25 O1 Ca1 129.46(12) . . ?
C25 O1 C28 109.20(15) . . ?
C28 O1 Ca1 121.23(12) . . ?
C29 O2 Ca1 120.55(12) . . ?
C29 O2 C32 109.11(16) . . ?
C32 O2 Ca1 130.16(12) . . ?
C33 O3 Ca1 119.92(12) . . ?
C36 O3 Ca1 126.56(13) . . ?
C36 O3 C33 106.58(16) . . ?
Tm1 C1 H1 136.1 . . ?
C2 C1 Tm1 73.86(12) . . ?
C2 C1 H1 112.6 . . ?
C5 C1 Tm1 74.03(12) . . ?
C5 C1 H1 112.6 . . ?
C5 C1 C2 134.8(2) . . ?
Tm1 C2 H2 135.2 . . ?
C1 C2 Tm1 74.53(12) . . ?
C1 C2 H2 112.6 . . ?
C3 C2 Tm1 73.75(13) . . ?
C3 C2 C1 134.7(2) . . ?
C3 C2 H2 112.6 . . ?
Tm1 C3 H3 134.0 . . ?
C2 C3 Tm1 74.56(12) . . ?
C2 C3 H3 112.3 . . ?
C7 C3 Tm1 74.83(13) . . ?
C7 C3 C2 135.3(2) . . ?
C7 C3 H3 112.3 . . ?
Tm1 C4 H4 134.6 . . ?
C5 C4 Tm1 74.13(12) . . ?
C5 C4 H4 112.5 . . ?
C5 C4 C6 135.0(2) . . ?
C6 C4 Tm1 74.71(12) . . ?
C6 C4 H4 112.5 . . ?
Tm1 C5 H5 134.7 . . ?
C1 C5 Tm1 74.46(12) . . ?
C1 C5 H5 112.5 . . ?
C4 C5 Tm1 74.35(12) . . ?
C4 C5 C1 135.1(2) . . ?
C4 C5 H5 112.5 . . ?
Tm1 C6 H6 135.6 . . ?
C4 C6 Tm1 73.78(12) . . ?
C4 C6 H6 112.7 . . ?
C8 C6 Tm1 74.17(13) . . ?
C8 C6 C4 134.5(2) . . ?
C8 C6 H6 112.7 . . ?
Tm1 C7 H7 135.1 . . ?
C3 C7 Tm1 73.66(13) . . ?
C3 C7 H7 112.6 . . ?
C8 C7 Tm1 74.78(13) . . ?
C8 C7 C3 134.9(2) . . ?
C8 C7 H7 112.6 . . ?
Tm1 C8 H8 136.0 . . ?
C6 C8 Tm1 74.46(13) . . ?
C6 C8 H8 112.2 . . ?
C7 C8 Tm1 74.02(13) . . ?
C7 C8 C6 135.6(2) . . ?
C7 C8 H8 112.2 . . ?
K1 C9 H9 126.9 . . ?
Tm1 C9 K1 100.01(6) . . ?
Tm1 C9 H9 133.1 . . ?
C11 C9 K1 77.25(11) . . ?
C11 C9 Tm1 74.92(11) . . ?
C11 C9 H9 112.4 . . ?
C11 C9 C12 135.14(18) . . ?
C12 C9 K1 76.25(11) . . ?
C12 C9 Tm1 74.87(11) . . ?
C12 C9 H9 112.4 . . ?
K1 C10 H10 125.0 . . ?
Tm1 C10 K1 99.52(6) . . ?
Tm1 C10 H10 135.5 . . ?
C12 C10 K1 75.91(11) . . ?
C12 C10 Tm1 74.55(11) . . ?
C12 C10 H10 112.3 . . ?
C12 C10 C13 135.44(18) . . ?
C13 C10 K1 78.99(11) . . ?
C13 C10 Tm1 74.07(11) . . ?
C13 C10 H10 112.3 . . ?
K1 C11 H11 126.2 . . ?
Tm1 C11 K1 99.41(6) . . ?
Tm1 C11 H11 134.3 . . ?
C9 C11 K1 76.14(11) . . ?
C9 C11 Tm1 74.07(11) . . ?
C9 C11 H11 112.4 . . ?
C9 C11 C15 135.25(19) . . ?
C15 C11 K1 77.84(12) . . ?
C15 C11 Tm1 75.07(12) . . ?
C15 C11 H11 112.4 . . ?
K1 C12 H12 125.2 . . ?
Tm1 C12 K1 99.93(6) . . ?
Tm1 C12 H12 134.8 . . ?
C9 C12 K1 76.86(11) . . ?
C9 C12 Tm1 73.92(11) . . ?
C9 C12 H12 112.8 . . ?
C10 C12 K1 77.33(11) . . ?
C10 C12 Tm1 74.38(11) . . ?
C10 C12 C9 134.44(18) . . ?
C10 C12 H12 112.8 . . ?
K1 C13 H13 127.5 . . ?
Tm1 C13 K1 98.27(6) . . ?
Tm1 C13 H13 134.2 . . ?
C10 C13 K1 74.49(11) . . ?
C10 C13 Tm1 74.68(11) . . ?
C10 C13 H13 112.6 . . ?
C16 C13 K1 78.44(12) . . ?
C16 C13 Tm1 74.28(11) . . ?
C16 C13 C10 134.83(19) . . ?
C16 C13 H13 112.6 . . ?
K1 C14 H14 127.2 . . ?
Tm1 C14 K1 97.32(6) . . ?
Tm1 C14 H14 135.4 . . ?
C15 C14 K1 75.17(12) . . ?
C15 C14 Tm1 74.57(11) . . ?
C15 C14 H14 112.7 . . ?
C16 C14 K1 77.76(12) . . ?
C16 C14 Tm1 73.46(11) . . ?
C16 C14 H14 112.7 . . ?
C16 C14 C15 134.51(19) . . ?
K1 C15 H15 126.0 . . ?
Tm1 C15 K1 98.33(6) . . ?
Tm1 C15 H15 135.7 . . ?
C11 C15 K1 75.54(12) . . ?
C11 C15 Tm1 73.85(11) . . ?
C11 C15 H15 112.4 . . ?
C14 C15 K1 78.55(12) . . ?
C14 C15 Tm1 74.46(12) . . ?
C14 C15 C11 135.13(19) . . ?
C14 C15 H15 112.4 . . ?
K1 C16 H16 129.8 . . ?
Tm1 C16 K1 97.42(6) . . ?
Tm1 C16 H16 132.8 . . ?
C13 C16 K1 75.51(12) . . ?
C13 C16 Tm1 74.50(11) . . ?
C13 C16 H16 112.4 . . ?
C14 C16 K1 76.28(12) . . ?
C14 C16 Tm1 75.49(12) . . ?
C14 C16 C13 135.21(19) . . ?
C14 C16 H16 112.4 . . ?
Ca1 C17 K1 98.51(7) . . ?
Ca1 C17 H17 133.7 . . ?
K1 C17 H17 127.8 . . ?
C19 C17 Ca1 75.13(12) . . ?
C19 C17 K1 77.55(12) . . ?
C19 C17 H17 112.5 . . ?
C21 C17 Ca1 74.20(12) . . ?
C21 C17 K1 75.34(12) . . ?
C21 C17 H17 112.5 . . ?
C21 C17 C19 135.0(2) . . ?
Ca1 C18 K1 100.05(6) . . ?
Ca1 C18 H18 134.3 . . ?
K1 C18 H18 125.6 . . ?
C21 C18 Ca1 74.53(12) . . ?
C21 C18 K1 77.17(12) . . ?
C21 C18 H18 112.7 . . ?
C23 C18 Ca1 74.21(12) . . ?
C23 C18 K1 76.85(12) . . ?
C23 C18 H18 112.7 . . ?
C23 C18 C21 134.63(19) . . ?
Ca1 C19 K1 97.62(6) . . ?
Ca1 C19 H19 134.7 . . ?
K1 C19 H19 127.7 . . ?
C17 C19 Ca1 74.15(12) . . ?
C17 C19 K1 75.58(12) . . ?
C17 C19 H19 112.5 . . ?
C24 C19 Ca1 74.63(12) . . ?
C24 C19 K1 77.39(12) . . ?
C24 C19 C17 135.0(2) . . ?
C24 C19 H19 112.5 . . ?
Ca1 C20 K1 98.64(7) . . ?
Ca1 C20 H20 133.6 . . ?
K1 C20 H20 127.7 . . ?
C22 C20 Ca1 74.73(12) . . ?
C22 C20 K1 78.17(12) . . ?
C22 C20 H20 112.7 . . ?
C22 C20 C23 134.7(2) . . ?
C23 C20 Ca1 74.42(12) . . ?
C23 C20 K1 74.56(12) . . ?
C23 C20 H20 112.7 . . ?
Ca1 C21 K1 99.51(7) . . ?
Ca1 C21 H21 133.2 . . ?
K1 C21 H21 127.3 . . ?
C17 C21 Ca1 75.10(12) . . ?
C17 C21 K1 77.69(12) . . ?
C17 C21 C18 135.0(2) . . ?
C17 C21 H21 112.5 . . ?
C18 C21 Ca1 74.54(12) . . ?
C18 C21 K1 75.49(12) . . ?
C18 C21 H21 112.5 . . ?
Ca1 C22 K1 97.64(6) . . ?
Ca1 C22 H22 132.7 . . ?
K1 C22 H22 129.7 . . ?
C20 C22 Ca1 74.41(12) . . ?
C20 C22 K1 75.23(12) . . ?
C20 C22 H22 112.4 . . ?
C24 C22 Ca1 75.62(12) . . ?
C24 C22 K1 76.58(12) . . ?
C24 C22 C20 135.2(2) . . ?
C24 C22 H22 112.4 . . ?
Ca1 C23 K1 99.92(7) . . ?
Ca1 C23 H23 134.0 . . ?
K1 C23 H23 126.1 . . ?
C18 C23 Ca1 74.88(12) . . ?
C18 C23 K1 75.82(12) . . ?
C18 C23 C20 135.5(2) . . ?
C18 C23 H23 112.3 . . ?
C20 C23 Ca1 74.60(12) . . ?
C20 C23 K1 78.39(12) . . ?
C20 C23 H23 112.3 . . ?
Ca1 C24 K1 97.25(6) . . ?
Ca1 C24 H24 135.1 . . ?
K1 C24 H24 127.6 . . ?
C19 C24 Ca1 74.80(12) . . ?
C19 C24 K1 76.02(12) . . ?
C19 C24 H24 112.5 . . ?
C22 C24 Ca1 73.75(11) . . ?
C22 C24 K1 77.00(12) . . ?
C22 C24 C19 135.04(19) . . ?
C22 C24 H24 112.5 . . ?
O1 C25 H25A 110.6 . . ?
O1 C25 H25B 110.6 . . ?
O1 C25 C26 105.74(16) . . ?
H25A C25 H25B 108.7 . . ?
C26 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
C25 C26 H26A 111.4 . . ?
C25 C26 H26B 111.4 . . ?
C25 C26 C27 101.89(16) . . ?
H26A C26 H26B 109.3 . . ?
C27 C26 H26A 111.4 . . ?
C27 C26 H26B 111.4 . . ?
C26 C27 H27A 111.3 . . ?
C26 C27 H27B 111.3 . . ?
H27A C27 H27B 109.2 . . ?
C28 C27 C26 102.20(17) . . ?
C28 C27 H27A 111.3 . . ?
C28 C27 H27B 111.3 . . ?
O1 C28 C27 105.42(17) . . ?
O1 C28 H28A 110.7 . . ?
O1 C28 H28B 110.7 . . ?
C27 C28 H28A 110.7 . . ?
C27 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
O2 C29 H29A 110.4 . . ?
O2 C29 H29B 110.4 . . ?
O2 C29 C30 106.42(18) . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 H29A 110.4 . . ?
C30 C29 H29B 110.4 . . ?
C29 C30 H30A 111.3 . . ?
C29 C30 H30B 111.3 . . ?
C29 C30 C31 102.17(18) . . ?
H30A C30 H30B 109.2 . . ?
C31 C30 H30A 111.3 . . ?
C31 C30 H30B 111.3 . . ?
C30 C31 H31A 111.4 . . ?
C30 C31 H31B 111.4 . . ?
H31A C31 H31B 109.3 . . ?
C32 C31 C30 101.85(17) . . ?
C32 C31 H31A 111.4 . . ?
C32 C31 H31B 111.4 . . ?
O2 C32 C31 105.10(17) . . ?
O2 C32 H32A 110.7 . . ?
O2 C32 H32B 110.7 . . ?
C31 C32 H32A 110.7 . . ?
C31 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
O3 C33 H33A 110.6 . . ?
O3 C33 H33B 110.6 . . ?
O3 C33 C34 105.7(2) . . ?
H33A C33 H33B 108.7 . . ?
C34 C33 H33A 110.6 . . ?
C34 C33 H33B 110.6 . . ?
C33 C34 H34A 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.8 . . ?
C35 C34 C33 105.5(2) . . ?
C35 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C34 C35 H35A 110.7 . . ?
C34 C35 H35B 110.7 . . ?
C34 C35 C36 105.4(2) . . ?
H35A C35 H35B 108.8 . . ?
C36 C35 H35A 110.7 . . ?
C36 C35 H35B 110.7 . . ?
O3 C36 C35 105.3(2) . . ?
O3 C36 H36A 110.7 . . ?
O3 C36 H36B 110.7 . . ?
C35 C36 H36A 110.7 . . ?
C35 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?

