# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_ybkbian
_database_code_depnum_ccdc_archive 'CCDC 1859894'
_audit_update_record             
;
2018-08-02 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H96 K N4 O2 Yb3, C24 H48 K O6, 2(C4 H8 O)'
_chemical_formula_sum            'C112 H160 K2 N4 O10 Yb3'
_chemical_formula_weight         2319.75

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   13.294(2)
_cell_length_b                   13.787(3)
_cell_length_c                   15.741(3)
_cell_angle_alpha                105.839(2)
_cell_angle_beta                 92.357(2)
_cell_angle_gamma                112.705(2)
_cell_volume                     2525.5(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7664
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      29.83

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             1188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.898
_shelx_estimated_absorpt_T_min   0.543
_shelx_estimated_absorpt_T_max   0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17480
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.335
_diffrn_reflns_theta_max         24.842
_diffrn_reflns_theta_full        24.842
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8685
_reflns_number_gt                6374
_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       APEX2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT-2017/1
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0388P)²+11.4054P] 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         8685
_refine_ls_number_parameters     610
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1060
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_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
Yb1 Yb 0.89178(3) 0.29688(3) 0.52856(2) 0.02468(11) Uani 1 1 d . . . . .
K1 K 0.7829(3) 0.4191(3) 0.3716(2) 0.0247(7) Uani 0.5 1 d . . P A 1
Yb2 Yb 0.86944(6) 0.45667(5) 0.40958(4) 0.02344(17) Uani 0.5 1 d . . P A 2
O1 O 0.8107(4) 0.1062(4) 0.5135(4) 0.0319(13) Uani 1 1 d . . . . .
N1 N 1.0720(4) 0.3537(5) 0.4980(4) 0.0210(13) Uani 1 1 d . . . . .
N2 N 0.8539(5) 0.2473(5) 0.3713(4) 0.0220(13) Uani 1 1 d . . . . .
C1 C 1.0480(6) 0.3896(6) 0.4256(5) 0.0219(16) Uani 1 1 d . . . . .
C2 C 0.9512(6) 0.3286(5) 0.3581(5) 0.0209(16) Uani 1 1 d . . . . .
C3 C 0.9591(6) 0.3858(6) 0.2944(5) 0.0219(16) Uani 1 1 d . . . . .
C4 C 1.0590(6) 0.4836(6) 0.3258(5) 0.0236(16) Uani 1 1 d . . . . .
C5 C 1.1138(6) 0.4880(6) 0.4065(5) 0.0238(16) Uani 1 1 d . . . . .
C6 C 1.2239(6) 0.5771(6) 0.4405(5) 0.0268(17) Uani 1 1 d . . . . .
H6A H 1.267112 0.583026 0.492836 0.032 Uiso 1 1 calc R U . . .
C7 C 1.2633(6) 0.6526(6) 0.3943(5) 0.0289(18) Uani 1 1 d . . . . .
H7A H 1.337606 0.706186 0.413250 0.035 Uiso 1 1 calc R U . . .
C8 C 1.2026(6) 0.6555(6) 0.3229(5) 0.0307(19) Uani 1 1 d . . . . .
H8A H 1.229177 0.717445 0.301367 0.037 Uiso 1 1 calc R U . . .
C9 C 1.0979(6) 0.5634(6) 0.2809(5) 0.0275(18) Uani 1 1 d . . . . .
C10 C 1.0302(6) 0.5424(6) 0.2009(6) 0.0324(19) Uani 1 1 d . . . . .
H10C H 1.053363 0.591591 0.166405 0.039 Uiso 1 1 calc R U . . .
C11 C 0.9303(6) 0.4505(6) 0.1722(5) 0.0291(18) Uani 1 1 d . . . . .
H11C H 0.886577 0.439969 0.118503 0.035 Uiso 1 1 calc R U . . .
C12 C 0.8892(6) 0.3719(6) 0.2169(5) 0.0253(17) Uani 1 1 d . . . . .
H12C H 0.818205 0.312268 0.196488 0.030 Uiso 1 1 calc R U . A 1
C13 C 1.1774(5) 0.3569(5) 0.5152(5) 0.0195(15) Uani 1 1 d . . . . .
C14 C 1.2168(6) 0.3674(6) 0.6040(5) 0.0231(16) Uani 1 1 d . . . . .
C15 C 1.3253(6) 0.3867(6) 0.6285(5) 0.0255(17) Uani 1 1 d . . . . .
H15A H 1.349995 0.394224 0.688411 0.031 Uiso 1 1 calc R U . . .
C16 C 1.3996(6) 0.3955(6) 0.5689(5) 0.0302(18) Uani 1 1 d . . . . .
H16A H 1.475486 0.414674 0.587800 0.036 Uiso 1 1 calc R U . . .
C17 C 1.3589(6) 0.3754(6) 0.4811(5) 0.0258(17) Uani 1 1 d . . . . .
H17A H 1.407505 0.376500 0.438481 0.031 Uiso 1 1 calc R U . . .
C18 C 1.2509(6) 0.3537(6) 0.4521(5) 0.0226(16) Uani 1 1 d . . . . .
C19 C 1.1380(6) 0.3504(6) 0.6702(5) 0.0279(17) Uani 1 1 d . . . . .
H19A H 1.099180 0.399708 0.669843 0.034 Uiso 1 1 calc R U . . .
C20 C 1.0494(7) 0.2336(7) 0.6446(6) 0.038(2) Uani 1 1 d . . . . .
H20A H 1.021479 0.207176 0.580283 0.058 Uiso 1 1 calc R U . . .
H20B H 0.988642 0.232634 0.678055 0.058 Uiso 1 1 calc R U . . .
H20C H 1.080781 0.185145 0.659048 0.058 Uiso 1 1 calc R U . . .
C21 C 1.1955(7) 0.3844(7) 0.7669(5) 0.036(2) Uani 1 1 d . . . . .
H21A H 1.249942 0.461578 0.784727 0.054 Uiso 1 1 calc R U . . .
H21B H 1.232887 0.336496 0.770774 0.054 Uiso 1 1 calc R U . . .
H21C H 1.140330 0.376854 0.806939 0.054 Uiso 1 1 calc R U . . .
C22 C 1.2128(6) 0.3095(6) 0.3507(5) 0.0272(17) Uani 1 1 d . . . . .
H22A H 1.135688 0.303134 0.338963 0.033 Uiso 1 1 calc R U . . .
C23 C 1.2098(7) 0.1932(6) 0.3151(5) 0.0326(19) Uani 1 1 d . . . . .
H23A H 1.160926 0.145197 0.345703 0.049 Uiso 1 1 calc R U . . .
H23B H 1.284535 0.197070 0.326158 0.049 Uiso 1 1 calc R U . . .
H23C H 1.181975 0.162919 0.250587 0.049 Uiso 1 1 calc R U . . .
C24 C 1.2840(7) 0.3832(7) 0.2993(6) 0.036(2) Uani 1 1 d . . . . .
H24A H 1.290567 0.458992 0.325352 0.054 Uiso 1 1 calc R U . . .
H24B H 1.249257 0.354662 0.236325 0.054 Uiso 1 1 calc R U . . .
H24C H 1.357725 0.383086 0.303422 0.054 Uiso 1 1 calc R U . . .
C25 C 0.7793(6) 0.1665(6) 0.2972(5) 0.0235(16) Uani 1 1 d . . . . .
C26 C 0.6627(6) 0.1333(6) 0.2967(5) 0.0250(17) Uani 1 1 d . . . . .
C27 C 0.5887(6) 0.0616(6) 0.2204(6) 0.0340(19) Uani 1 1 d . . . . .
H27A H 0.511875 0.040650 0.221441 0.041 Uiso 1 1 calc R U . . .
C28 C 0.6220(7) 0.0196(7) 0.1434(6) 0.040(2) Uani 1 1 d . . . . .
H28A H 0.570104 -0.024111 0.089965 0.047 Uiso 1 1 calc R U . . .
C29 C 0.7322(6) 0.0419(7) 0.1448(6) 0.035(2) Uani 1 1 d . . . . .
H29A H 0.755149 0.009070 0.092355 0.042 Uiso 1 1 calc R U . . .
C30 C 0.8108(6) 0.1105(6) 0.2201(5) 0.0256(17) Uani 1 1 d . . . . .
C31 C 0.6187(6) 0.1707(6) 0.3806(6) 0.0289(18) Uani 1 1 d . . . . .
H31A H 0.683571 0.223625 0.428164 0.035 Uiso 1 1 calc R U . A 1
C32 C 0.5538(7) 0.0754(7) 0.4139(6) 0.047(2) Uani 1 1 d . . . . .
H32A H 0.600460 0.038006 0.424124 0.071 Uiso 1 1 calc R U . . .
H32B H 0.488566 0.022865 0.369151 0.071 Uiso 1 1 calc R U . . .
H32C H 0.530382 0.103652 0.470180 0.071 Uiso 1 1 calc R U . . .
C33 C 0.5469(9) 0.2316(9) 0.3683(7) 0.063(3) Uani 1 1 d . . . . .
H33A H 0.587039 0.290692 0.343297 0.095 Uiso 1 1 calc R U . A 1
H33B H 0.529693 0.263798 0.426457 0.095 Uiso 1 1 calc R U . A 1
H33C H 0.478106 0.179346 0.327422 0.095 Uiso 1 1 calc R U . A 1
C34 C 0.9268(6) 0.1153(6) 0.2196(5) 0.0275(17) Uani 1 1 d . . . . .
H34A H 0.972995 0.166710 0.278666 0.033 Uiso 1 1 calc R U . . .
C35 C 0.9809(7) 0.1578(6) 0.1465(5) 0.0336(19) Uani 1 1 d . . . . .
H35A H 1.054759 0.157959 0.148202 0.050 Uiso 1 1 calc R U . . .
H35B H 0.987183 0.233278 0.155801 0.050 Uiso 1 1 calc R U . . .
H35C H 0.935777 0.109565 0.088047 0.050 Uiso 1 1 calc R U . . .
C36 C 0.9225(7) -0.0001(6) 0.2093(6) 0.038(2) Uani 1 1 d . . . . .
H36A H 0.997143 0.002481 0.208623 0.057 Uiso 1 1 calc R U . . .
H36B H 0.874604 -0.052549 0.153052 0.057 Uiso 1 1 calc R U . . .
H36C H 0.892856 -0.024166 0.259624 0.057 Uiso 1 1 calc R U . . .
C37 C 0.8415(7) 0.0307(6) 0.4490(6) 0.036(2) Uani 1 1 d . . . . .
H37A H 0.921873 0.063472 0.447807 0.043 Uiso 1 1 calc R U . . .
H37B H 0.800892 0.010830 0.388260 0.043 Uiso 1 1 calc R U . . .
C38 C 0.8096(7) -0.0698(7) 0.4808(7) 0.045(2) Uani 1 1 d . . . . .
H38A H 0.789033 -0.138345 0.429906 0.054 Uiso 1 1 calc R U . . .
H38B H 0.870763 -0.062417 0.523666 0.054 Uiso 1 1 calc R U . . .
C39 C 0.7131(7) -0.0697(6) 0.5251(6) 0.037(2) Uani 1 1 d . . . . .
H39A H 0.700871 -0.112775 0.567688 0.045 Uiso 1 1 calc R U . . .
H39B H 0.644967 -0.100357 0.480576 0.045 Uiso 1 1 calc R U . . .
C40 C 0.7476(7) 0.0523(7) 0.5734(6) 0.040(2) Uani 1 1 d . . . . .
H40A H 0.682260 0.069436 0.582202 0.048 Uiso 1 1 calc R U . . .
H40B H 0.793683 0.075347 0.632349 0.048 Uiso 1 1 calc R U . . .
K1S K 0.500000 0.500000 0.000000 0.0336(6) Uani 1 2 d S . P . .
O1S O 0.2848(5) 0.3933(5) 0.0216(4) 0.0485(16) Uani 1 1 d . . . . .
O2S O 0.5550(5) 0.3927(5) 0.0960(4) 0.0475(16) Uani 1 1 d . . . . .
O3S O 0.5027(5) 0.3493(5) -0.1469(4) 0.0589(19) Uani 1 1 d . . . . .
C1S C 0.2191(8) 0.4534(9) 0.0338(10) 0.084(4) Uani 1 1 d . . . . .
H1SA H 0.241199 0.507271 0.000048 0.100 Uiso 1 1 calc R U . . .
H1SB H 0.229588 0.494959 0.098072 0.100 Uiso 1 1 calc R U . . .
C2S C 0.1013(7) 0.3751(7) 0.0015(6) 0.046(2) Uani 1 1 d . . . . .
H2SA H 0.067708 0.394391 -0.045153 0.055 Uiso 1 1 calc R U . . .
H2SB H 0.058297 0.375707 0.051390 0.055 Uiso 1 1 calc R U . . .
C3S C 0.1047(7) 0.2635(7) -0.0366(7) 0.046(2) Uani 1 1 d . . . . .
H3SA H 0.042646 0.204608 -0.022859 0.055 Uiso 1 1 calc R U . . .
H3SB H 0.102408 0.243900 -0.102230 0.055 Uiso 1 1 calc R U . . .
C4S C 0.2125(7) 0.2812(8) 0.0102(7) 0.049(2) Uani 1 1 d . . . . .
H4SA H 0.204581 0.268463 0.068980 0.058 Uiso 1 1 calc R U . . .
H4SB H 0.241538 0.229993 -0.026058 0.058 Uiso 1 1 calc R U . . .
C5S C 0.4854(8) 0.3641(8) 0.1594(7) 0.051(3) Uani 1 1 d . . . . .
H5SA H 0.424605 0.388278 0.156606 0.062 Uiso 1 1 calc R U . . .
H5SB H 0.527809 0.397782 0.220929 0.062 Uiso 1 1 calc R U . . .
C6S C 0.4414(9) 0.2398(9) 0.1312(9) 0.082(4) Uani 1 1 d . . . . .
H6SA H 0.423593 0.212205 0.182944 0.098 Uiso 1 1 calc R U . . .
H6SB H 0.374440 0.204960 0.084908 0.098 Uiso 1 1 calc R U . . .
C7S C 0.5314(14) 0.2182(12) 0.0958(10) 0.102(5) Uani 1 1 d . U . . .
H7SA H 0.502740 0.148116 0.045420 0.122 Uiso 1 1 calc R U . . .
H7SB H 0.578265 0.211958 0.142723 0.122 Uiso 1 1 calc R U . . .
C8S C 0.5946(9) 0.3098(9) 0.0653(8) 0.065(3) Uani 1 1 d . . . . .
H8SA H 0.674130 0.338833 0.089605 0.078 Uiso 1 1 calc R U . . .
H8SB H 0.585409 0.285659 -0.000898 0.078 Uiso 1 1 calc R U . . .
C9S C 0.4075(8) 0.2482(8) -0.1627(7) 0.052(2) Uani 1 1 d . . . . .
H9SA H 0.342689 0.264139 -0.147755 0.062 Uiso 1 1 calc R U . . .
H9SB H 0.419600 0.206425 -0.124217 0.062 Uiso 1 1 calc R U . . .
C10S C 0.3863(6) 0.1818(7) -0.2574(6) 0.037(2) Uani 1 1 d . . . . .
H10A H 0.330335 0.192346 -0.292858 0.045 Uiso 1 1 calc R U . . .
H10B H 0.361112 0.102060 -0.264248 0.045 Uiso 1 1 calc R U . . .
C11S C 0.4985(7) 0.2275(7) -0.2851(7) 0.050(3) Uani 1 1 d . . . . .
H11A H 0.542952 0.187281 -0.274547 0.060 Uiso 1 1 calc R U . . .
H11B H 0.491215 0.222951 -0.349080 0.060 Uiso 1 1 calc R U . . .
C12S C 0.5489(7) 0.3446(7) -0.2263(6) 0.041(2) Uani 1 1 d . . . . .
H12A H 0.630121 0.370717 -0.212312 0.049 Uiso 1 1 calc R U . . .
H12B H 0.533119 0.392506 -0.256715 0.049 Uiso 1 1 calc R U . . .
O1Q O 0.7164(6) 0.1277(6) 0.7952(5) 0.0610(19) Uani 1 1 d . . . . .
C1Q C 0.7184(12) 0.1971(10) 0.8800(8) 0.078(4) Uani 1 1 d . . . . .
H1QA H 0.642613 0.190413 0.887088 0.093 Uiso 1 1 calc R U . . .
H1QB H 0.765083 0.275075 0.885181 0.093 Uiso 1 1 calc R U . . .
C2Q C 0.7618(12) 0.1671(11) 0.9494(8) 0.089(4) Uani 1 1 d . . . . .
H2QA H 0.710784 0.154940 0.993255 0.106 Uiso 1 1 calc R U . . .
H2QB H 0.834704 0.226012 0.981213 0.106 Uiso 1 1 calc R U . . .
C3Q C 0.7726(10) 0.0626(9) 0.9024(7) 0.063(3) Uani 1 1 d . . . . .
H3QA H 0.842415 0.062876 0.927087 0.075 Uiso 1 1 calc R U . . .
H3QB H 0.709579 -0.003036 0.906920 0.075 Uiso 1 1 calc R U . . .
C4Q C 0.7721(11) 0.0641(10) 0.8086(7) 0.077(4) Uani 1 1 d . . . . .
H4QA H 0.848944 0.096497 0.797229 0.092 Uiso 1 1 calc R U . . .
H4QB H 0.734520 -0.012238 0.766759 0.092 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
Yb1 N1 2.332(5) . ?
Yb1 N2 2.357(6) . ?
Yb1 O1 2.362(5) . ?
Yb1 C7 2.658(7) 2_766 ?
Yb1 C6 2.699(7) 2_766 ?
Yb1 C8 2.741(7) 2_766 ?
Yb1 C1 2.817(7) . ?
Yb1 C5 2.893(7) 2_766 ?
Yb1 C2 2.926(7) . ?
Yb1 C9 3.055(8) 2_766 ?
Yb1 C4 3.066(7) 2_766 ?
Yb1 Yb2 3.3409(8) . ?
K1 C3 2.817(7) . ?
K1 C14 2.861(7) 2_766 ?
K1 N2 2.868(6) . ?
K1 C12 2.913(8) . ?
K1 C13 2.941(7) 2_766 ?
K1 C2 2.942(8) . ?
K1 C6 2.948(9) 2_766 ?
K1 N1 3.041(7) 2_766 ?
K1 C33 3.191(12) . ?
K1 C19 3.202(8) 2_766 ?
K1 C31 3.322(8) . ?
K1 C25 3.338(8) . ?
K1 H6A 2.265(8) 2_766 ?
Yb2 C2 2.393(7) . ?
Yb2 C3 2.402(7) . ?
Yb2 N1 2.412(6) 2_766 ?
Yb2 N2 2.705(6) . ?
Yb2 C1 2.720(7) 2_766 ?
Yb2 C5 2.761(7) 2_766 ?
Yb2 C6 2.778(8) 2_766 ?
Yb2 C13 2.834(7) 2_766 ?
Yb2 C4 2.836(7) . ?
Yb2 C1 2.886(7) . ?
Yb2 C12 3.001(7) . ?
Yb2 C14 3.107(7) 2_766 ?
Yb2 H6A 2.424(7) 2_766 ?
O1 C37 1.439(9) . ?
O1 C40 1.453(9) . ?
N1 C13 1.398(9) . ?
N1 C1 1.430(9) . ?
N2 C25 1.388(9) . ?
N2 C2 1.416(8) . ?
C1 C5 1.424(9) . ?
C1 C2 1.434(10) . ?
C2 C3 1.419(10) . ?
C3 C4 1.424(10) . ?
C3 C12 1.425(10) . ?
C4 C9 1.410(10) . ?
C4 C5 1.413(10) . ?
C5 C6 1.458(10) . ?
C6 C7 1.382(10) . ?
C6 H6A 0.9500 . ?
C7 C8 1.377(11) . ?
C7 H7A 0.9500 . ?
C8 C9 1.445(11) . ?
C8 H8A 0.9500 . ?
C9 C10 1.410(11) . ?
C10 C11 1.383(11) . ?
C10 H10C 0.9500 . ?
C11 C12 1.398(10) . ?
C11 H11C 0.9500 . ?
C12 H12C 0.9500 . ?
C13 C14 1.421(10) . ?
C13 C18 1.425(9) . ?
C14 C15 1.380(10) . ?
C14 C19 1.507(10) . ?
C15 C16 1.384(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.376(11) . ?
C16 H16A 0.9500 . ?
C17 C18 1.378(10) . ?
C17 H17A 0.9500 . ?
C18 C22 1.529(10) . ?
C19 C20 1.512(11) . ?
C19 C21 1.536(11) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.531(10) . ?
C22 C24 1.534(10) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.423(10) . ?
C25 C26 1.435(10) . ?
C26 C27 1.375(11) . ?
C26 C31 1.509(11) . ?
C27 C28 1.364(11) . ?
C27 H27A 0.9500 . ?
C28 C29 1.374(11) . ?
C28 H28A 0.9500 . ?
C29 C30 1.384(11) . ?
C29 H29A 0.9500 . ?
C30 C34 1.519(10) . ?
C31 C32 1.511(11) . ?
C31 C33 1.531(11) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.516(10) . ?
C34 C36 1.534(10) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.514(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.485(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.515(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
K1S O2S 2.640(6) 2_665 ?
K1S O2S 2.640(6) . ?
K1S O3S 2.666(6) . ?
K1S O3S 2.666(6) 2_665 ?
K1S O1S 2.751(6) 2_665 ?
K1S O1S 2.751(6) . ?
K1S C9S 3.423(10) 2_665 ?
K1S C9S 3.423(10) . ?
K1S C5S 3.488(9) . ?
K1S C5S 3.488(9) 2_665 ?
O1S C1S 1.405(11) . ?
O1S C4S 1.426(10) . ?
O2S C8S 1.415(11) . ?
O2S C5S 1.420(10) . ?
O3S C12S 1.413(10) . ?
O3S C9S 1.425(10) . ?
C1S C2S 1.486(13) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.511(12) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.484(12) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.505(14) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.439(17) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.441(16) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C9S C10S 1.470(12) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S C11S 1.513(11) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C11S C12S 1.487(12) . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
O1Q C4Q 1.397(11) . ?
O1Q C1Q 1.405(12) . ?
C1Q C2Q 1.441(15) . ?
C1Q H1QA 0.9900 . ?
C1Q H1QB 0.9900 . ?
C2Q C3Q 1.493(14) . ?
C2Q H2QA 0.9900 . ?
C2Q H2QB 0.9900 . ?
C3Q C4Q 1.482(14) . ?
C3Q H3QA 0.9900 . ?
C3Q H3QB 0.9900 . ?
C4Q H4QA 0.9900 . ?
C4Q H4QB 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
N1 Yb1 N2 80.5(2) . . ?
N1 Yb1 O1 111.98(18) . . ?
N2 Yb1 O1 88.00(19) . . ?
N1 Yb1 C7 149.3(2) . 2_766 ?
N2 Yb1 C7 111.9(2) . 2_766 ?
O1 Yb1 C7 96.9(2) . 2_766 ?
N1 Yb1 C6 125.5(2) . 2_766 ?
N2 Yb1 C6 95.1(2) . 2_766 ?
O1 Yb1 C6 122.19(19) . 2_766 ?
C7 Yb1 C6 29.9(2) 2_766 2_766 ?
N1 Yb1 C8 134.9(2) . 2_766 ?
N2 Yb1 C8 140.8(2) . 2_766 ?
O1 Yb1 C8 91.0(2) . 2_766 ?
C7 Yb1 C8 29.5(2) 2_766 2_766 ?
C6 Yb1 C8 53.4(2) 2_766 2_766 ?
N1 Yb1 C1 30.4(2) . . ?
N2 Yb1 C1 56.9(2) . . ?
O1 Yb1 C1 123.86(18) . . ?
C7 Yb1 C1 134.6(2) 2_766 . ?
C6 Yb1 C1 104.8(2) 2_766 . ?
C8 Yb1 C1 144.4(2) 2_766 . ?
N1 Yb1 C5 98.5(2) . 2_766 ?
N2 Yb1 C5 104.9(2) . 2_766 ?
O1 Yb1 C5 148.55(18) . 2_766 ?
C7 Yb1 C5 51.8(2) 2_766 2_766 ?
C6 Yb1 C5 30.0(2) 2_766 2_766 ?
C8 Yb1 C5 60.8(2) 2_766 2_766 ?
C1 Yb1 C5 86.5(2) . 2_766 ?
N1 Yb1 C2 56.2(2) . . ?
N2 Yb1 C2 28.57(19) . . ?
O1 Yb1 C2 110.25(18) . . ?
C7 Yb1 C2 124.0(2) 2_766 . ?
C6 Yb1 C2 97.3(2) 2_766 . ?
C8 Yb1 C2 150.5(2) 2_766 . ?
C1 Yb1 C2 28.8(2) . . ?
C5 Yb1 C2 92.63(19) 2_766 . ?
N1 Yb1 C9 107.2(2) . 2_766 ?
N2 Yb1 C9 153.81(19) . 2_766 ?
O1 Yb1 C9 110.88(18) . 2_766 ?
C7 Yb1 C9 49.9(2) 2_766 2_766 ?
C6 Yb1 C9 59.7(2) 2_766 2_766 ?
C8 Yb1 C9 28.2(2) 2_766 2_766 ?
C1 Yb1 C9 119.0(2) . 2_766 ?
C5 Yb1 C9 49.8(2) 2_766 2_766 ?
C2 Yb1 C9 138.87(19) . 2_766 ?
N1 Yb1 C4 93.75(19) . 2_766 ?
N2 Yb1 C4 130.84(19) . 2_766 ?
O1 Yb1 C4 137.39(18) . 2_766 ?
C7 Yb1 C4 56.5(2) 2_766 2_766 ?
C6 Yb1 C4 49.6(2) 2_766 2_766 ?
C8 Yb1 C4 48.8(2) 2_766 2_766 ?
C1 Yb1 C4 95.66(19) . 2_766 ?
C5 Yb1 C4 27.24(19) 2_766 2_766 ?
C2 Yb1 C4 112.29(19) . 2_766 ?
C9 Yb1 C4 26.64(19) 2_766 2_766 ?
N1 Yb1 Yb2 83.85(13) . . ?
N2 Yb1 Yb2 53.36(14) . . ?
O1 Yb1 Yb2 136.25(14) . . ?
C7 Yb1 Yb2 82.29(17) 2_766 . ?
C6 Yb1 Yb2 53.49(16) 2_766 . ?
C8 Yb1 Yb2 106.23(17) 2_766 . ?
C1 Yb1 Yb2 55.11(14) . . ?
C5 Yb1 Yb2 51.99(15) 2_766 . ?
C2 Yb1 Yb2 44.29(13) . . ?
C9 Yb1 Yb2 101.75(14) 2_766 . ?
C4 Yb1 Yb2 77.51(14) 2_766 . ?
C3 K1 C14 115.6(2) . 2_766 ?
C3 K1 N2 52.87(18) . . ?
C14 K1 N2 162.0(2) 2_766 . ?
C3 K1 C12 28.7(2) . . ?
C14 K1 C12 107.1(2) 2_766 . ?
N2 K1 C12 69.42(19) . . ?
C3 K1 C13 118.4(2) . 2_766 ?
C14 K1 C13 28.3(2) 2_766 2_766 ?
N2 K1 C13 139.2(2) . 2_766 ?
C12 K1 C13 124.4(2) . 2_766 ?
C3 K1 C2 28.42(19) . . ?
C14 K1 C2 135.6(2) 2_766 . ?
N2 K1 C2 28.16(17) . . ?
C12 K1 C2 53.4(2) . . ?
C13 K1 C2 124.0(2) 2_766 . ?
C3 K1 C6 117.2(2) . 2_766 ?
C14 K1 C6 96.8(2) 2_766 2_766 ?
N2 K1 C6 80.0(2) . 2_766 ?
C12 K1 C6 145.0(2) . 2_766 ?
C13 K1 C6 70.5(2) 2_766 2_766 ?
C2 K1 C6 91.6(2) . 2_766 ?
C3 K1 N1 94.8(2) . 2_766 ?
C14 K1 N1 48.09(19) 2_766 2_766 ?
N2 K1 N1 115.38(19) . 2_766 ?
C12 K1 N1 109.9(2) . 2_766 ?
C13 K1 N1 26.97(17) 2_766 2_766 ?
C2 K1 N1 97.05(19) . 2_766 ?
C6 K1 N1 68.11(18) 2_766 2_766 ?
C3 K1 C33 126.4(2) . . ?
C14 K1 C33 114.0(2) 2_766 . ?
N2 K1 C33 82.5(2) . . ?
C12 K1 C33 115.8(3) . . ?
C13 K1 C33 114.8(2) 2_766 . ?
C2 K1 C33 110.3(2) . . ?
C6 K1 C33 75.0(2) 2_766 . ?
N1 K1 C33 134.3(2) 2_766 . ?
C3 K1 C19 88.7(2) . 2_766 ?
C14 K1 C19 28.06(19) 2_766 2_766 ?
N2 K1 C19 140.9(2) . 2_766 ?
C12 K1 C19 79.5(2) . 2_766 ?
C13 K1 C19 48.50(19) 2_766 2_766 ?
C2 K1 C19 113.0(2) . 2_766 ?
C6 K1 C19 118.3(2) 2_766 2_766 ?
N1 K1 C19 53.88(18) 2_766 2_766 ?
C33 K1 C19 133.9(2) . 2_766 ?
C3 K1 C31 103.9(2) . . ?
C14 K1 C31 139.9(2) 2_766 . ?
N2 K1 C31 55.58(17) . . ?
C12 K1 C31 104.1(2) . . ?
C13 K1 C31 131.5(2) 2_766 . ?
C2 K1 C31 83.65(19) . . ?
C6 K1 C31 69.8(2) 2_766 . ?
N1 K1 C31 137.9(2) 2_766 . ?
C33 K1 C31 27.10(19) . . ?
C19 K1 C31 160.2(2) 2_766 . ?
C3 K1 C25 58.88(19) . . ?
C14 K1 C25 167.8(2) 2_766 . ?
N2 K1 C25 24.37(17) . . ?
C12 K1 C25 62.6(2) . . ?
C13 K1 C25 163.1(2) 2_766 . ?
C2 K1 C25 44.74(18) . . ?
C6 K1 C25 95.4(2) 2_766 . ?
N1 K1 C25 139.41(19) 2_766 . ?
C33 K1 C25 68.4(2) . . ?
C19 K1 C25 142.1(2) 2_766 . ?
C31 K1 C25 45.26(18) . . ?
C3 K1 H6A 131.3(3) . 2_766 ?
C14 K1 H6A 91.9(3) 2_766 2_766 ?
N2 K1 H6A 88.8(2) . 2_766 ?
C12 K1 H6A 157.6(3) . 2_766 ?
C13 K1 H6A 69.1(2) 2_766 2_766 ?
C2 K1 H6A 104.6(3) . 2_766 ?
C6 K1 H6A 14.67(7) 2_766 2_766 ?
N1 K1 H6A 73.9(2) 2_766 2_766 ?
C33 K1 H6A 64.3(3) . 2_766 ?
C19 K1 H6A 117.4(3) 2_766 2_766 ?
C31 K1 H6A 65.3(2) . 2_766 ?
C25 K1 H6A 99.6(2) . 2_766 ?
C2 Yb2 C3 34.4(2) . . ?
C2 Yb2 N1 137.8(2) . 2_766 ?
C3 Yb2 N1 127.2(2) . 2_766 ?
C2 Yb2 N2 31.49(19) . . ?
C3 Yb2 N2 59.1(2) . . ?
N1 Yb2 N2 154.74(18) 2_766 . ?
C2 Yb2 C1 119.0(2) . 2_766 ?
C3 Yb2 C1 131.6(2) . 2_766 ?
N1 Yb2 C1 31.65(19) 2_766 2_766 ?
N2 Yb2 C1 123.64(19) . 2_766 ?
C2 Yb2 C5 109.2(2) . 2_766 ?
C3 Yb2 C5 138.5(2) . 2_766 ?
N1 Yb2 C5 58.8(2) 2_766 2_766 ?
N2 Yb2 C5 99.60(19) . 2_766 ?
C1 Yb2 C5 30.1(2) 2_766 2_766 ?
C2 Yb2 C6 109.3(2) . 2_766 ?
C3 Yb2 C6 143.5(2) . 2_766 ?
N1 Yb2 C6 80.19(19) 2_766 2_766 ?
N2 Yb2 C6 85.96(19) . 2_766 ?
C1 Yb2 C6 58.2(2) 2_766 2_766 ?
C5 Yb2 C6 30.5(2) 2_766 2_766 ?
C2 Yb2 C13 167.1(2) . 2_766 ?
C3 Yb2 C13 141.6(2) . 2_766 ?
N1 Yb2 C13 29.53(19) 2_766 2_766 ?
N2 Yb2 C13 158.70(18) . 2_766 ?
C1 Yb2 C13 51.8(2) 2_766 2_766 ?
C5 Yb2 C13 67.5(2) 2_766 2_766 ?
C6 Yb2 C13 74.5(2) 2_766 2_766 ?
C2 Yb2 C4 50.7(2) . . ?
C3 Yb2 C4 30.1(2) . . ?
N1 Yb2 C4 98.02(19) 2_766 . ?
N2 Yb2 C4 81.67(18) . . ?
C1 Yb2 C4 103.5(2) 2_766 . ?
C5 Yb2 C4 121.2(2) 2_766 . ?
C6 Yb2 C4 145.6(2) 2_766 . ?
C13 Yb2 C4 119.33(19) 2_766 . ?
C2 Yb2 C1 29.7(2) . . ?
C3 Yb2 C1 50.9(2) . . ?
N1 Yb2 C1 109.16(19) 2_766 . ?
N2 Yb2 C1 52.92(18) . . ?
C1 Yb2 C1 90.1(2) 2_766 . ?
C5 Yb2 C1 87.7(2) 2_766 . ?
C6 Yb2 C1 101.0(2) 2_766 . ?
C13 Yb2 C1 138.5(2) 2_766 . ?
C4 Yb2 C1 46.8(2) . . ?
C2 Yb2 C12 57.1(2) . . ?
C3 Yb2 C12 27.9(2) . . ?
N1 Yb2 C12 128.1(2) 2_766 . ?
N2 Yb2 C12 70.24(18) . . ?
C1 Yb2 C12 150.3(2) 2_766 . ?
C5 Yb2 C12 166.05(19) 2_766 . ?
C6 Yb2 C12 150.6(2) 2_766 . ?
C13 Yb2 C12 125.05(19) 2_766 . ?
C4 Yb2 C12 49.4(2) . . ?
C1 Yb2 C12 78.6(2) . . ?
C2 Yb2 C14 155.2(2) . 2_766 ?
C3 Yb2 C14 120.8(2) . 2_766 ?
N1 Yb2 C14 49.85(19) 2_766 2_766 ?
N2 Yb2 C14 153.47(19) . 2_766 ?
C1 Yb2 C14 77.9(2) 2_766 2_766 ?
C5 Yb2 C14 94.2(2) 2_766 2_766 ?
C6 Yb2 C14 95.0(2) 2_766 2_766 ?
C13 Yb2 C14 27.18(19) 2_766 2_766 ?
C4 Yb2 C14 110.20(19) . 2_766 ?
C1 Yb2 C14 150.95(19) . 2_766 ?
C12 Yb2 C14 98.94(19) . 2_766 ?
C2 Yb2 H6A 118.5(2) . 2_766 ?
C3 Yb2 H6A 147.6(2) . 2_766 ?
N1 Yb2 H6A 84.4(2) 2_766 2_766 ?
N2 Yb2 H6A 89.6(2) . 2_766 ?
C1 Yb2 H6A 70.7(2) 2_766 2_766 ?
C5 Yb2 H6A 47.5(2) 2_766 2_766 ?
C6 Yb2 H6A 19.56(6) 2_766 2_766 ?
C13 Yb2 H6A 69.2(2) 2_766 2_766 ?
C4 Yb2 H6A 164.4(2) . 2_766 ?
C1 Yb2 H6A 117.9(2) . 2_766 ?
C12 Yb2 H6A 138.7(2) . 2_766 ?
C14 Yb2 H6A 83.2(2) 2_766 2_766 ?
C37 O1 C40 110.6(6) . . ?
C37 O1 Yb1 119.7(4) . . ?
C40 O1 Yb1 128.5(5) . . ?
C13 N1 C1 118.3(5) . . ?
C13 N1 Yb1 147.4(4) . . ?
C1 N1 Yb1 93.9(4) . . ?
C13 N1 Yb2 92.2(4) . 2_766 ?
C1 N1 Yb2 86.1(4) . 2_766 ?
Yb1 N1 Yb2 94.7(2) . 2_766 ?
C13 N1 K1 72.5(4) . 2_766 ?
C1 N1 K1 97.5(4) . 2_766 ?
Yb1 N1 K1 109.9(2) . 2_766 ?
C25 N2 C2 119.2(6) . . ?
C25 N2 Yb1 141.9(4) . . ?
C2 N2 Yb1 98.6(4) . . ?
C25 N2 Yb2 118.5(4) . . ?
C2 N2 Yb2 62.0(3) . . ?
Yb1 N2 Yb2 82.28(18) . . ?
C25 N2 K1 97.2(4) . . ?
C2 N2 K1 78.9(4) . . ?
Yb1 N2 K1 94.7(2) . . ?
C5 C1 N1 127.4(6) . . ?
C5 C1 C2 108.3(6) . . ?
N1 C1 C2 124.3(6) . . ?
C5 C1 Yb2 76.6(4) . 2_766 ?
N1 C1 Yb2 62.2(4) . 2_766 ?
C2 C1 Yb2 143.7(5) . 2_766 ?
C5 C1 Yb1 145.6(5) . . ?
N1 C1 Yb1 55.7(3) . . ?
C2 C1 Yb1 79.8(4) . . ?
Yb2 C1 Yb1 78.14(19) 2_766 . ?
C5 C1 Yb2 85.3(4) . . ?
N1 C1 Yb2 123.5(4) . . ?
C2 C1 Yb2 55.7(4) . . ?
Yb2 C1 Yb2 89.9(2) 2_766 . ?
Yb1 C1 Yb2 71.71(16) . . ?
C5 C1 K1 73.0(4) . 2_766 ?
N1 C1 K1 58.7(3) . 2_766 ?
C2 C1 K1 158.2(5) . 2_766 ?
Yb1 C1 K1 87.53(19) . 2_766 ?
N2 C2 C3 126.5(6) . . ?
N2 C2 C1 122.4(6) . . ?
C3 C2 C1 108.5(6) . . ?
N2 C2 Yb2 86.5(4) . . ?
C3 C2 Yb2 73.1(4) . . ?
C1 C2 Yb2 94.6(4) . . ?
N2 C2 Yb1 52.8(3) . . ?
C3 C2 Yb1 150.1(5) . . ?
C1 C2 Yb1 71.3(4) . . ?
Yb2 C2 Yb1 77.09(19) . . ?
N2 C2 K1 73.0(4) . . ?
C3 C2 K1 70.9(4) . . ?
C1 C2 K1 115.6(4) . . ?
Yb1 C2 K1 82.25(19) . . ?
C2 C3 C4 106.2(6) . . ?
C2 C3 C12 135.6(7) . . ?
C4 C3 C12 118.0(6) . . ?
C2 C3 Yb2 72.4(4) . . ?
C4 C3 Yb2 92.1(4) . . ?
C12 C3 Yb2 100.1(4) . . ?
C2 C3 K1 80.7(4) . . ?
C4 C3 K1 111.0(5) . . ?
C12 C3 K1 79.4(4) . . ?
C9 C4 C5 125.2(7) . . ?
C9 C4 C3 124.2(7) . . ?
C5 C4 C3 110.6(6) . . ?
C9 C4 Yb2 121.1(5) . . ?
C5 C4 Yb2 87.5(4) . . ?
C3 C4 Yb2 57.8(4) . . ?
C9 C4 Yb1 76.2(4) . 2_766 ?
C5 C4 Yb1 69.5(4) . 2_766 ?
C3 C4 Yb1 129.9(5) . 2_766 ?
C4 C5 C1 106.4(6) . . ?
C4 C5 C6 116.4(6) . . ?
C1 C5 C6 136.5(7) . . ?
C4 C5 Yb2 146.5(5) . 2_766 ?
C1 C5 Yb2 73.3(4) . 2_766 ?
C6 C5 Yb2 75.4(4) . 2_766 ?
C4 C5 Yb1 83.2(4) . 2_766 ?
C1 C5 Yb1 127.7(5) . 2_766 ?
C6 C5 Yb1 67.6(4) . 2_766 ?
C4 C5 Yb2 65.6(4) . . ?
C1 C5 Yb2 67.6(4) . . ?
C6 C5 Yb2 137.8(5) . . ?
Yb2 C5 Yb2 84.65(19) 2_766 . ?
Yb1 C5 Yb2 70.97(15) 2_766 . ?
C4 C5 K1 157.9(5) . 2_766 ?
C1 C5 K1 83.3(4) . 2_766 ?
C6 C5 K1 59.9(4) . 2_766 ?
Yb1 C5 K1 75.26(17) 2_766 2_766 ?
C7 C6 C5 117.9(7) . . ?
C7 C6 Yb1 73.4(4) . 2_766 ?
C5 C6 Yb1 82.4(4) . 2_766 ?
C7 C6 Yb2 144.1(5) . 2_766 ?
C5 C6 Yb2 74.1(4) . 2_766 ?
Yb1 C6 Yb2 75.16(19) 2_766 2_766 ?
C7 C6 K1 137.7(5) . 2_766 ?
C5 C6 K1 94.8(4) . 2_766 ?
Yb1 C6 K1 86.1(2) 2_766 2_766 ?
C7 C6 H6A 121.1 . . ?
C5 C6 H6A 121.1 . . ?
Yb1 C6 H6A 113.9 2_766 . ?
Yb2 C6 H6A 58.7 2_766 . ?
K1 C6 H6A 37.2 2_766 . ?
C8 C7 C6 124.6(7) . . ?
C8 C7 Yb1 78.6(4) . 2_766 ?
C6 C7 Yb1 76.7(4) . 2_766 ?
C8 C7 H7A 117.7 . . ?
C6 C7 H7A 117.7 . . ?
Yb1 C7 H7A 117.4 2_766 . ?
C7 C8 C9 119.2(7) . . ?
C7 C8 Yb1 71.9(4) . 2_766 ?
C9 C8 Yb1 88.0(4) . 2_766 ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
Yb1 C8 H8A 109.9 2_766 . ?
C4 C9 C10 115.9(7) . . ?
C4 C9 C8 115.6(7) . . ?
C10 C9 C8 128.5(7) . . ?
C4 C9 Yb1 77.1(4) . 2_766 ?
C10 C9 Yb1 129.8(5) . 2_766 ?
C8 C9 Yb1 63.7(4) . 2_766 ?
C11 C10 C9 120.3(7) . . ?
C11 C10 H10C 119.9 . . ?
C9 C10 H10C 119.9 . . ?
C10 C11 C12 124.6(8) . . ?
C10 C11 H11C 117.7 . . ?
C12 C11 H11C 117.7 . . ?
C11 C12 C3 116.7(7) . . ?
C11 C12 K1 119.7(5) . . ?
C3 C12 K1 71.9(4) . . ?
C11 C12 Yb2 116.8(5) . . ?
C3 C12 Yb2 52.0(4) . . ?
C11 C12 H12C 121.6 . . ?
C3 C12 H12C 121.6 . . ?
K1 C12 H12C 79.9 . . ?
N1 C13 C14 117.5(6) . . ?
N1 C13 C18 125.8(7) . . ?
C14 C13 C18 116.7(6) . . ?
N1 C13 Yb2 58.3(3) . 2_766 ?
C14 C13 Yb2 87.2(4) . 2_766 ?
C18 C13 Yb2 123.7(4) . 2_766 ?
N1 C13 K1 80.5(4) . 2_766 ?
C14 C13 K1 72.7(4) . 2_766 ?
C18 C13 K1 114.5(4) . 2_766 ?
C15 C14 C13 120.3(6) . . ?
C15 C14 C19 119.7(7) . . ?
C13 C14 C19 119.9(6) . . ?
C15 C14 K1 105.6(5) . 2_766 ?
C13 C14 K1 79.0(4) . 2_766 ?
C19 C14 K1 88.6(4) . 2_766 ?
C15 C14 Yb2 126.2(5) . 2_766 ?
C13 C14 Yb2 65.6(4) . 2_766 ?
C19 C14 Yb2 82.3(4) . 2_766 ?
K1 C14 Yb2 21.19(8) 2_766 2_766 ?
C14 C15 C16 122.4(7) . . ?
C14 C15 K1 52.0(4) . 2_766 ?
C16 C15 K1 107.0(5) . 2_766 ?
C14 C15 H15A 118.8 . . ?
C16 C15 H15A 118.8 . . ?
K1 C15 H15A 109.5 2_766 . ?
C17 C16 C15 117.2(7) . . ?
C17 C16 H16A 121.4 . . ?
C15 C16 H16A 121.4 . . ?
C16 C17 C18 123.1(7) . . ?
C16 C17 H17A 118.4 . . ?
C18 C17 H17A 118.4 . . ?
C17 C18 C13 119.7(7) . . ?
C17 C18 C22 116.2(6) . . ?
C13 C18 C22 123.4(6) . . ?
C14 C19 C20 113.2(6) . . ?
C14 C19 C21 113.7(6) . . ?
C20 C19 C21 109.4(7) . . ?
C14 C19 K1 63.3(4) . 2_766 ?
C20 C19 K1 144.7(5) . 2_766 ?
C21 C19 K1 103.1(5) . 2_766 ?
C14 C19 H19A 106.7 . . ?
C20 C19 H19A 106.7 . . ?
C21 C19 H19A 106.7 . . ?
K1 C19 H19A 49.3 2_766 . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C18 109.1(6) . . ?
C23 C22 C24 109.7(6) . . ?
C18 C22 C24 114.3(6) . . ?
C23 C22 H22A 107.8 . . ?
C18 C22 H22A 107.8 . . ?
C24 C22 H22A 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C30 123.8(6) . . ?
N2 C25 C26 119.9(6) . . ?
C30 C25 C26 116.3(7) . . ?
N2 C25 K1 58.5(3) . . ?
C30 C25 K1 133.3(5) . . ?
C26 C25 K1 82.3(4) . . ?
C27 C26 C25 120.2(7) . . ?
C27 C26 C31 118.7(7) . . ?
C25 C26 C31 121.0(7) . . ?
C27 C26 K1 129.8(5) . . ?
C25 C26 K1 73.4(4) . . ?
C31 C26 K1 72.3(4) . . ?
C28 C27 C26 122.1(7) . . ?
C28 C27 H27A 119.0 . . ?
C26 C27 H27A 119.0 . . ?
C27 C28 C29 118.6(8) . . ?
C27 C28 H28A 120.7 . . ?
C29 C28 H28A 120.7 . . ?
C28 C29 C30 122.1(8) . . ?
C28 C29 H29A 119.0 . . ?
C30 C29 H29A 119.0 . . ?
C29 C30 C25 119.8(7) . . ?
C29 C30 C34 117.8(7) . . ?
C25 C30 C34 122.2(7) . . ?
C26 C31 C32 112.0(7) . . ?
C26 C31 C33 112.6(7) . . ?
C32 C31 C33 109.2(7) . . ?
C26 C31 K1 82.0(4) . . ?
C32 C31 K1 163.1(6) . . ?
C33 C31 K1 71.7(5) . . ?
C26 C31 H31A 107.6 . . ?
C32 C31 H31A 107.6 . . ?
C33 C31 H31A 107.6 . . ?
K1 C31 H31A 57.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 K1 81.2(5) . . ?
C31 C33 H33A 109.5 . . ?
K1 C33 H33A 35.2 . . ?
C31 C33 H33B 109.5 . . ?
K1 C33 H33B 101.1 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
K1 C33 H33C 141.0 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C30 112.6(6) . . ?
C35 C34 C36 110.2(6) . . ?
C30 C34 C36 109.2(6) . . ?
C35 C34 H34A 108.2 . . ?
C30 C34 H34A 108.2 . . ?
C36 C34 H34A 108.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 C38 104.4(6) . . ?
O1 C37 H37A 110.9 . . ?
C38 C37 H37A 110.9 . . ?
O1 C37 H37B 110.9 . . ?
C38 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?
C39 C38 C37 103.1(7) . . ?
C39 C38 H38A 111.1 . . ?
C37 C38 H38A 111.1 . . ?
C39 C38 H38B 111.1 . . ?
C37 C38 H38B 111.1 . . ?
H38A C38 H38B 109.1 . . ?
C38 C39 C40 102.4(6) . . ?
C38 C39 H39A 111.3 . . ?
C40 C39 H39A 111.3 . . ?
C38 C39 H39B 111.3 . . ?
C40 C39 H39B 111.3 . . ?
H39A C39 H39B 109.2 . . ?
O1 C40 C39 103.5(6) . . ?
O1 C40 H40A 111.1 . . ?
C39 C40 H40A 111.1 . . ?
O1 C40 H40B 111.1 . . ?
C39 C40 H40B 111.1 . . ?
H40A C40 H40B 109.0 . . ?
O2S K1S O2S 180.0 2_665 . ?
O2S K1S O3S 91.7(2) 2_665 . ?
O2S K1S O3S 88.3(2) . . ?
O2S K1S O3S 88.3(2) 2_665 2_665 ?
O2S K1S O3S 91.7(2) . 2_665 ?
O3S K1S O3S 180.0 . 2_665 ?
O2S K1S O1S 87.70(18) 2_665 2_665 ?
O2S K1S O1S 92.30(18) . 2_665 ?
O3S K1S O1S 81.26(19) . 2_665 ?
O3S K1S O1S 98.74(19) 2_665 2_665 ?
O2S K1S O1S 92.30(18) 2_665 . ?
O2S K1S O1S 87.70(18) . . ?
O3S K1S O1S 98.74(19) . . ?
O3S K1S O1S 81.26(19) 2_665 . ?
O1S K1S O1S 180.0 2_665 . ?
O2S K1S C9S 82.4(2) 2_665 2_665 ?
O2S K1S C9S 97.6(2) . 2_665 ?
O3S K1S C9S 156.95(19) . 2_665 ?
O3S K1S C9S 23.05(19) 2_665 2_665 ?
O1S K1S C9S 76.3(2) 2_665 2_665 ?
O1S K1S C9S 103.7(2) . 2_665 ?
O2S K1S C9S 97.6(2) 2_665 . ?
O2S K1S C9S 82.4(2) . . ?
O3S K1S C9S 23.05(19) . . ?
O3S K1S C9S 156.95(19) 2_665 . ?
O1S K1S C9S 103.7(2) 2_665 . ?
O1S K1S C9S 76.3(2) . . ?
C9S K1S C9S 180.0 2_665 . ?
O2S K1S C5S 158.37(19) 2_665 . ?
O2S K1S C5S 21.63(19) . . ?
O3S K1S C5S 101.3(2) . . ?
O3S K1S C5S 78.7(2) 2_665 . ?
O1S K1S C5S 111.2(2) 2_665 . ?
O1S K1S C5S 68.8(2) . . ?
C9S K1S C5S 91.6(2) 2_665 . ?
C9S K1S C5S 88.4(2) . . ?
O2S K1S C5S 21.63(19) 2_665 2_665 ?
O2S K1S C5S 158.37(19) . 2_665 ?
O3S K1S C5S 78.7(2) . 2_665 ?
O3S K1S C5S 101.3(2) 2_665 2_665 ?
O1S K1S C5S 68.8(2) 2_665 2_665 ?
O1S K1S C5S 111.2(2) . 2_665 ?
C9S K1S C5S 88.4(2) 2_665 2_665 ?
C9S K1S C5S 91.6(2) . 2_665 ?
C5S K1S C5S 180.0 . 2_665 ?
C1S O1S C4S 106.5(7) . . ?
C1S O1S K1S 117.7(6) . . ?
C4S O1S K1S 135.0(5) . . ?
C8S O2S C5S 108.2(7) . . ?
C8S O2S K1S 126.6(6) . . ?
C5S O2S K1S 115.1(5) . . ?
C12S O3S C9S 107.8(7) . . ?
C12S O3S K1S 139.2(5) . . ?
C9S O3S K1S 109.9(5) . . ?
O1S C1S C2S 109.0(8) . . ?
O1S C1S H1SA 109.9 . . ?
C2S C1S H1SA 109.9 . . ?
O1S C1S H1SB 109.9 . . ?
C2S C1S H1SB 109.9 . . ?
H1SA C1S H1SB 108.3 . . ?
C1S C2S C3S 104.3(7) . . ?
C1S C2S H2SA 110.9 . . ?
C3S C2S H2SA 110.9 . . ?
C1S C2S H2SB 110.9 . . ?
C3S C2S H2SB 110.9 . . ?
H2SA C2S H2SB 108.9 . . ?
C4S C3S C2S 102.4(8) . . ?
C4S C3S H3SA 111.3 . . ?
C2S C3S H3SA 111.3 . . ?
C4S C3S H3SB 111.3 . . ?
C2S C3S H3SB 111.3 . . ?
H3SA C3S H3SB 109.2 . . ?
O1S C4S C3S 105.8(7) . . ?
O1S C4S H4SA 110.6 . . ?
C3S C4S H4SA 110.6 . . ?
O1S C4S H4SB 110.6 . . ?
C3S C4S H4SB 110.6 . . ?
H4SA C4S H4SB 108.7 . . ?
O2S C5S C6S 103.5(9) . . ?
O2S C5S K1S 43.3(4) . . ?
C6S C5S K1S 120.5(7) . . ?
O2S C5S H5SA 111.1 . . ?
C6S C5S H5SA 111.1 . . ?
K1S C5S H5SA 67.8 . . ?
O2S C5S H5SB 111.1 . . ?
C6S C5S H5SB 111.1 . . ?
K1S C5S H5SB 125.8 . . ?
H5SA C5S H5SB 109.0 . . ?
C7S C6S C5S 103.2(10) . . ?
C7S C6S H6SA 111.1 . . ?
C5S C6S H6SA 111.1 . . ?
C7S C6S H6SB 111.1 . . ?
C5S C6S H6SB 111.1 . . ?
H6SA C6S H6SB 109.1 . . ?
C6S C7S C8S 107.0(11) . . ?
C6S C7S H7SA 110.3 . . ?
C8S C7S H7SA 110.3 . . ?
C6S C7S H7SB 110.3 . . ?
C8S C7S H7SB 110.3 . . ?
H7SA C7S H7SB 108.6 . . ?
O2S C8S C7S 107.4(9) . . ?
O2S C8S H8SA 110.2 . . ?
C7S C8S H8SA 110.2 . . ?
O2S C8S H8SB 110.2 . . ?
C7S C8S H8SB 110.2 . . ?
H8SA C8S H8SB 108.5 . . ?
O3S C9S C10S 109.4(7) . . ?
O3S C9S K1S 47.1(4) . . ?
C10S C9S K1S 150.4(6) . . ?
O3S C9S H9SA 109.8 . . ?
C10S C9S H9SA 109.8 . . ?
K1S C9S H9SA 71.8 . . ?
O3S C9S H9SB 109.8 . . ?
C10S C9S H9SB 109.8 . . ?
K1S C9S H9SB 97.0 . . ?
H9SA C9S H9SB 108.2 . . ?
C9S C10S C11S 102.5(7) . . ?
C9S C10S H10A 111.3 . . ?
C11S C10S H10A 111.3 . . ?
C9S C10S H10B 111.3 . . ?
C11S C10S H10B 111.3 . . ?
H10A C10S H10B 109.2 . . ?
C12S C11S C10S 103.1(7) . . ?
C12S C11S H11A 111.1 . . ?
C10S C11S H11A 111.1 . . ?
C12S C11S H11B 111.1 . . ?
C10S C11S H11B 111.1 . . ?
H11A C11S H11B 109.1 . . ?
O3S C12S C11S 107.7(7) . . ?
O3S C12S H12A 110.2 . . ?
C11S C12S H12A 110.2 . . ?
O3S C12S H12B 110.2 . . ?
C11S C12S H12B 110.2 . . ?
H12A C12S H12B 108.5 . . ?
C4Q O1Q C1Q 107.2(8) . . ?
O1Q C1Q C2Q 110.2(9) . . ?
O1Q C1Q H1QA 109.6 . . ?
C2Q C1Q H1QA 109.6 . . ?
O1Q C1Q H1QB 109.6 . . ?
C2Q C1Q H1QB 109.6 . . ?
H1QA C1Q H1QB 108.1 . . ?
C1Q C2Q C3Q 105.4(10) . . ?
C1Q C2Q H2QA 110.7 . . ?
C3Q C2Q H2QA 110.7 . . ?
C1Q C2Q H2QB 110.7 . . ?
C3Q C2Q H2QB 110.7 . . ?
H2QA C2Q H2QB 108.8 . . ?
C4Q C3Q C2Q 102.7(9) . . ?
C4Q C3Q H3QA 111.2 . . ?
C2Q C3Q H3QA 111.2 . . ?
C4Q C3Q H3QB 111.2 . . ?
C2Q C3Q H3QB 111.2 . . ?
H3QA C3Q H3QB 109.1 . . ?
O1Q C4Q C3Q 108.3(8) . . ?
O1Q C4Q H4QA 110.0 . . ?
C3Q C4Q H4QA 110.0 . . ?
O1Q C4Q H4QB 110.0 . . ?
C3Q C4Q H4QB 110.0 . . ?
H4QA C4Q H4QB 108.4 . . ?

_refine_diff_density_max         2.538
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.149



####################################################################### 
# 
# 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 
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data_cabiannathf
_database_code_depnum_ccdc_archive 'CCDC 1859896'
_audit_update_record             
;
2018-08-02 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H144 Ca2 N4 Na4 O8, 2(C4 H8 O)'
_chemical_formula_sum            'C112 H160 Ca2 N4 Na4 O10'
_chemical_formula_weight         1894.55

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   13.0748(9)
_cell_length_b                   13.2572(9)
_cell_length_c                   15.9107(10)
_cell_angle_alpha                79.7990(10)
_cell_angle_beta                 85.2460(10)
_cell_angle_gamma                69.1460(10)
_cell_volume                     2535.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9869
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      32.88

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.191
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35764
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.468
_diffrn_reflns_theta_max         30.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             15181
_reflns_number_gt                11861
_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       APEX2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT-2017/1
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0741P)²+1.3580P] 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         15181
_refine_ls_number_parameters     623
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1444
_refine_ls_wR_factor_gt          0.1326
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_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 0.37519(2) 0.87853(2) 0.48427(2) 0.01352(7) Uani 1 1 d . . . . .
N1 N 0.56918(9) 0.80319(10) 0.48985(8) 0.0135(2) Uani 1 1 d . . . . .
N2 N 0.39813(9) 0.85830(10) 0.63131(8) 0.0134(2) Uani 1 1 d . . . . .
C1 C 0.58015(11) 0.85152(11) 0.56007(9) 0.0125(2) Uani 1 1 d . . . . .
C2 C 0.50383(11) 0.86603(11) 0.63161(9) 0.0129(2) Uani 1 1 d . . . . .
C3 C 0.53941(11) 0.91567(11) 0.68974(9) 0.0134(3) Uani 1 1 d . . . . .
C4 C 0.63432(11) 0.93592(11) 0.65229(9) 0.0136(3) Uani 1 1 d . . . . .
C5 C 0.65938(11) 0.89868(11) 0.57145(9) 0.0133(2) Uani 1 1 d . . . . .
C6 C 0.75855(11) 0.90699(12) 0.52757(10) 0.0155(3) Uani 1 1 d . . . . .
H6A H 0.783735 0.877436 0.476360 0.019 Uiso 1 1 calc R U . . .
C7 C 0.81530(11) 0.95929(12) 0.56262(10) 0.0178(3) Uani 1 1 d . . . . .
H7A H 0.881532 0.962742 0.535055 0.021 Uiso 1 1 calc R U . . .
C8 C 0.78033(12) 1.00805(13) 0.63733(10) 0.0184(3) Uani 1 1 d . . . . .
H8A H 0.815000 1.053707 0.653070 0.022 Uiso 1 1 calc R U . . .
C9 C 0.69229(11) 0.98793(12) 0.68888(10) 0.0155(3) Uani 1 1 d . . . . .
C10 C 0.65486(12) 1.01624(12) 0.77074(10) 0.0184(3) Uani 1 1 d . . . . .
H10A H 0.694771 1.045232 0.801036 0.022 Uiso 1 1 calc R U . . .
C11 C 0.55723(12) 1.00100(12) 0.80728(10) 0.0185(3) Uani 1 1 d . . . . .
H11A H 0.531207 1.024796 0.860490 0.022 Uiso 1 1 calc R U . . .
C12 C 0.49845(12) 0.95358(12) 0.76958(9) 0.0162(3) Uani 1 1 d . . . . .
H12A H 0.432854 0.946127 0.795492 0.019 Uiso 1 1 calc R U . . .
C13 C 0.66169(11) 0.73319(11) 0.45439(9) 0.0146(3) Uani 1 1 d . . . . .
C14 C 0.76371(12) 0.67273(12) 0.49552(10) 0.0174(3) Uani 1 1 d . . . . .
C15 C 0.85661(13) 0.62765(13) 0.44627(11) 0.0226(3) Uani 1 1 d . . . . .
H15A H 0.925241 0.593983 0.473469 0.027 Uiso 1 1 calc R U . . .
C16 C 0.85295(14) 0.62994(13) 0.35956(11) 0.0249(3) Uani 1 1 d . . . . .
H16A H 0.918154 0.604541 0.326395 0.030 Uiso 1 1 calc R U . . .
C17 C 0.75119(14) 0.67046(13) 0.32235(11) 0.0223(3) Uani 1 1 d . . . . .
H17A H 0.746455 0.665795 0.263991 0.027 Uiso 1 1 calc R U . . .
C18 C 0.65581(12) 0.71774(12) 0.36806(10) 0.0176(3) Uani 1 1 d . . . . .
C19 C 0.77092(12) 0.63875(13) 0.59161(10) 0.0198(3) Uani 1 1 d . . . . .
H19A H 0.702002 0.684747 0.618215 0.024 Uiso 1 1 calc R U . . .
C20 C 0.77694(15) 0.51949(14) 0.61211(12) 0.0291(4) Uani 1 1 d . . . . .
H20A H 0.778729 0.496332 0.674147 0.044 Uiso 1 1 calc R U . . .
H20B H 0.843400 0.473096 0.585700 0.044 Uiso 1 1 calc R U . . .
H20C H 0.712545 0.512712 0.589604 0.044 Uiso 1 1 calc R U . . .
C21 C 0.86739(14) 0.65042(16) 0.63118(12) 0.0292(4) Uani 1 1 d . . . . .
H21A H 0.867051 0.725282 0.614122 0.044 Uiso 1 1 calc R U . . .
H21B H 0.935847 0.599006 0.611344 0.044 Uiso 1 1 calc R U . . .
H21C H 0.861378 0.634483 0.693558 0.044 Uiso 1 1 calc R U . . .
C22 C 0.54446(13) 0.74897(13) 0.33003(10) 0.0211(3) Uani 1 1 d . . . . .
H22A H 0.503260 0.827702 0.333856 0.025 Uiso 1 1 calc R U . . .
C23 C 0.54785(17) 0.73413(15) 0.23702(11) 0.0301(4) Uani 1 1 d . . . . .
H23A H 0.585251 0.779810 0.202158 0.045 Uiso 1 1 calc R U . . .
H23B H 0.472985 0.755770 0.217086 0.045 Uiso 1 1 calc R U . . .
H23C H 0.587515 0.657241 0.231924 0.045 Uiso 1 1 calc R U . . .
C24 C 0.48102(15) 0.68111(15) 0.38179(12) 0.0280(4) Uani 1 1 d . . . . .
H24A H 0.485995 0.681752 0.442801 0.042 Uiso 1 1 calc R U . . .
H24B H 0.512283 0.605697 0.370393 0.042 Uiso 1 1 calc R U . . .
H24C H 0.404067 0.712313 0.365402 0.042 Uiso 1 1 calc R U . . .
C25 C 0.35522(11) 0.81801(12) 0.70725(9) 0.0147(3) Uani 1 1 d . . . . .
C26 C 0.41436(12) 0.72096(12) 0.76239(10) 0.0164(3) Uani 1 1 d . . . . .
C27 C 0.36556(13) 0.68727(14) 0.83783(10) 0.0218(3) Uani 1 1 d . . . . .
H27A H 0.407504 0.624040 0.874892 0.026 Uiso 1 1 calc R U . . .
C28 C 0.25879(14) 0.74193(15) 0.86098(11) 0.0262(3) Uani 1 1 d . . . . .
H28A H 0.227460 0.717520 0.913070 0.031 Uiso 1 1 calc R U . . .
C29 C 0.19865(13) 0.83338(15) 0.80607(11) 0.0231(3) Uani 1 1 d . . . . .
H29A H 0.124214 0.870785 0.820093 0.028 Uiso 1 1 calc R U . . .
C30 C 0.24424(12) 0.87196(13) 0.73099(10) 0.0171(3) Uani 1 1 d . . . . .
C31 C 0.52676(12) 0.64691(12) 0.73786(10) 0.0167(3) Uani 1 1 d . . . . .
H31A H 0.541804 0.672301 0.676637 0.020 Uiso 1 1 calc R U . . .
C32 C 0.61649(13) 0.65170(13) 0.79132(11) 0.0221(3) Uani 1 1 d . . . . .
H32A H 0.614322 0.727319 0.784929 0.033 Uiso 1 1 calc R U . . .
H32B H 0.688118 0.605478 0.771733 0.033 Uiso 1 1 calc R U . . .
H32C H 0.604489 0.625353 0.851551 0.033 Uiso 1 1 calc R U . . .
C33 C 0.53088(15) 0.52856(13) 0.74618(11) 0.0244(3) Uani 1 1 d . . . . .
H33A H 0.467453 0.527139 0.718267 0.037 Uiso 1 1 calc R U . . .
H33B H 0.529499 0.497533 0.806751 0.037 Uiso 1 1 calc R U . . .
H33C H 0.598333 0.485328 0.718825 0.037 Uiso 1 1 calc R U . . .
C34 C 0.17536(12) 0.97677(13) 0.67729(10) 0.0206(3) Uani 1 1 d . . . . .
H34A H 0.213599 0.983049 0.620554 0.025 Uiso 1 1 calc R U . . .
C35 C 0.16900(16) 1.07479(15) 0.71837(13) 0.0320(4) Uani 1 1 d . . . . .
H35A H 0.242977 1.069509 0.731059 0.048 Uiso 1 1 calc R U . . .
H35B H 0.125175 1.075202 0.771432 0.048 Uiso 1 1 calc R U . . .
H35C H 0.134768 1.142484 0.678941 0.048 Uiso 1 1 calc R U . . .
C36 C 0.06108(14) 0.97997(17) 0.66111(13) 0.0317(4) Uani 1 1 d . . . . .
H36A H 0.066580 0.916372 0.635232 0.048 Uiso 1 1 calc R U . . .
H36B H 0.023216 1.047105 0.622328 0.048 Uiso 1 1 calc R U . . .
H36C H 0.019832 0.978486 0.715353 0.048 Uiso 1 1 calc R U . . .
Na1 Na 0.62457(5) 0.93802(5) 0.38545(4) 0.01869(13) Uani 1 1 d . . . . .
Na2 Na 0.72919(5) 0.82139(5) 0.85745(4) 0.02330(14) Uani 1 1 d . . . . .
O1 O 0.27569(10) 0.75678(10) 0.51680(8) 0.0244(2) Uani 1 1 d . . . . .
C37 C 0.17192(16) 0.75945(18) 0.49209(15) 0.0358(4) Uani 1 1 d . . . . .
H37A H 0.178678 0.732838 0.436831 0.043 Uiso 1 1 calc R U . . .
H37B H 0.117928 0.834755 0.486509 0.043 Uiso 1 1 calc R U . . .
C38 C 0.13703(19) 0.68420(19) 0.5633(2) 0.0521(7) Uani 1 1 d D . . . .
H38A H 0.122158 0.626420 0.540056 0.062 Uiso 0.767(4) 1 calc R U P A 1
H38B H 0.070273 0.726091 0.593467 0.062 Uiso 0.767(4) 1 calc R U P A 1
H38C H 0.111773 0.717624 0.615675 0.062 Uiso 0.233(4) 1 calc R U P A 2
H38D H 0.080483 0.659505 0.545050 0.062 Uiso 0.233(4) 1 calc R U P A 2
C39 C 0.2375(2) 0.6324(2) 0.62600(17) 0.0352(6) Uani 0.767(4) 1 d D . P A 1
H39A H 0.224673 0.669876 0.676521 0.042 Uiso 0.767(4) 1 calc R U P A 1
H39B H 0.253031 0.553299 0.645120 0.042 Uiso 0.767(4) 1 calc R U P A 1
C39* C 0.2412(7) 0.5994(7) 0.5729(6) 0.0352(6) Uani 0.233(4) 1 d D . P A 2
H39C H 0.255508 0.555815 0.525887 0.042 Uiso 0.233(4) 1 calc R U P A 2
H39D H 0.243523 0.550093 0.627806 0.042 Uiso 0.233(4) 1 calc R U P A 2
C40 C 0.32520(19) 0.65256(17) 0.57068(14) 0.0377(5) Uani 1 1 d D . . . .
H40A H 0.383507 0.655324 0.605173 0.045 Uiso 0.767(4) 1 calc R U P A 1
H40B H 0.357670 0.593806 0.535482 0.045 Uiso 0.767(4) 1 calc R U P A 1
H40C H 0.337950 0.662587 0.628621 0.045 Uiso 0.233(4) 1 calc R U P A 2
H40D H 0.395489 0.609029 0.545586 0.045 Uiso 0.233(4) 1 calc R U P A 2
O2 O 0.64680(9) 0.74593(10) 0.97038(8) 0.0245(2) Uani 1 1 d . . . . .
C41 C 0.53557(14) 0.75647(16) 0.99088(12) 0.0272(4) Uani 1 1 d . . . . .
H41A H 0.492333 0.777831 0.938304 0.033 Uiso 1 1 calc R U . . .
H41B H 0.502455 0.812594 1.028295 0.033 Uiso 1 1 calc R U . . .
C42 C 0.53804(18) 0.64470(19) 1.03686(12) 0.0369(5) Uani 1 1 d . . . . .
H42A H 0.494436 0.651238 1.090831 0.044 Uiso 1 1 calc R U . . .
H42B H 0.508750 0.608479 1.000400 0.044 Uiso 1 1 calc R U . . .
C43 C 0.6587(2) 0.58095(17) 1.05446(14) 0.0405(5) Uani 1 1 d . . . . .
H43A H 0.669119 0.543265 1.114337 0.049 Uiso 1 1 calc R U . . .
H43B H 0.690132 0.526219 1.015692 0.049 Uiso 1 1 calc R U . . .
C44 C 0.70997(15) 0.66796(17) 1.03761(12) 0.0310(4) Uani 1 1 d . . . . .
H44A H 0.705458 0.701690 1.089191 0.037 Uiso 1 1 calc R U . . .
H44B H 0.787737 0.637286 1.019572 0.037 Uiso 1 1 calc R U . . .
O3 O 0.88788(17) 0.67295(18) 0.84885(16) 0.0313(5) Uani 0.758(3) 1 d D . P B 1
C45 C 0.9161(2) 0.5571(2) 0.86817(18) 0.0344(5) Uani 0.758(3) 1 d D . P B 1
H45A H 0.885086 0.530414 0.825648 0.041 Uiso 0.758(3) 1 calc R U P B 1
H45B H 0.887565 0.536002 0.925610 0.041 Uiso 0.758(3) 1 calc R U P B 1
C46 C 1.0375(2) 0.5106(3) 0.8652(2) 0.0505(8) Uani 0.758(3) 1 d D . P B 1
H46A H 1.067258 0.496875 0.923014 0.061 Uiso 0.758(3) 1 calc R U P B 1
H46B H 1.062955 0.440910 0.842109 0.061 Uiso 0.758(3) 1 calc R U P B 1
C47 C 1.0718(3) 0.5910(4) 0.8101(4) 0.0705(15) Uani 0.758(3) 1 d D . P B 1
H47A H 1.078655 0.577828 0.750252 0.085 Uiso 0.758(3) 1 calc R U P B 1
H47B H 1.143274 0.589401 0.827778 0.085 Uiso 0.758(3) 1 calc R U P B 1
C48 C 0.9854(2) 0.6972(3) 0.8188(3) 0.0449(8) Uani 0.758(3) 1 d D . P B 1
H48A H 1.006877 0.733248 0.860313 0.054 Uiso 0.758(3) 1 calc R U P B 1
H48B H 0.972528 0.746296 0.763123 0.054 Uiso 0.758(3) 1 calc R U P B 1
O3* O 0.8982(6) 0.7052(6) 0.8355(6) 0.0313(5) Uani 0.242(3) 1 d D . P B 2
C45* C 0.9590(6) 0.6152(7) 0.8926(5) 0.0344(5) Uani 0.242(3) 1 d D . P B 2
H45C H 0.933930 0.553041 0.892474 0.041 Uiso 0.242(3) 1 calc R U P B 2
H45D H 0.948887 0.633488 0.951079 0.041 Uiso 0.242(3) 1 calc R U P B 2
C46* C 1.0811(7) 0.5835(10) 0.8653(8) 0.0505(8) Uani 0.242(3) 1 d D . P B 2
H46C H 1.122478 0.607433 0.902183 0.061 Uiso 0.242(3) 1 calc R U P B 2
H46D H 1.115835 0.503754 0.865565 0.061 Uiso 0.242(3) 1 calc R U P B 2
C47* C 1.0716(9) 0.6468(11) 0.7756(10) 0.0705(15) Uani 0.242(3) 1 d D . P B 2
H47C H 1.137634 0.666020 0.758258 0.085 Uiso 0.242(3) 1 calc R U P B 2
H47D H 1.059952 0.604762 0.733972 0.085 Uiso 0.242(3) 1 calc R U P B 2
C48* C 0.9738(8) 0.7461(8) 0.7832(8) 0.0449(8) Uani 0.242(3) 1 d D . P B 2
H48C H 0.992446 0.798600 0.810567 0.054 Uiso 0.242(3) 1 calc R U P B 2
H48D H 0.942988 0.782721 0.726378 0.054 Uiso 0.242(3) 1 calc R U P B 2
O4 O 0.80110(11) 0.87990(12) 0.96669(10) 0.0347(3) Uani 1 1 d . . . . .
C49 C 0.88539(17) 0.9258(2) 0.95209(16) 0.0428(5) Uani 1 1 d . . . . .
H49A H 0.887311 0.959197 0.891451 0.051 Uiso 1 1 calc R U . . .
H49B H 0.957515 0.868539 0.966021 0.051 Uiso 1 1 calc R U . . .
C50 C 0.85938(17) 1.0124(2) 1.00980(16) 0.0422(5) Uani 1 1 d . . . . .
H50A H 0.899957 0.982773 1.063737 0.051 Uiso 1 1 calc R U . . .
H50B H 0.876981 1.076951 0.980835 0.051 Uiso 1 1 calc R U . . .
C51 C 0.73695(17) 1.0409(2) 1.02589(17) 0.0440(5) Uani 1 1 d . . . . .
H51A H 0.713744 1.068984 1.080642 0.053 Uiso 1 1 calc R U . . .
H51B H 0.694708 1.095573 0.978923 0.053 Uiso 1 1 calc R U . . .
C52 C 0.72443(18) 0.9331(2) 1.02886(16) 0.0438(5) Uani 1 1 d . . . . .
H52A H 0.740747 0.889256 1.086507 0.053 Uiso 1 1 calc R U . . .
H52B H 0.648792 0.943033 1.014689 0.053 Uiso 1 1 calc R U . . .
O1S O 0.88007(16) 0.29995(17) 0.91223(14) 0.0627(5) Uani 1 1 d . . . . .
C1S C 0.9438(3) 0.2762(3) 0.8370(3) 0.0792(11) Uani 1 1 d . . . . .
H1SA H 1.019263 0.226870 0.851462 0.095 Uiso 1 1 calc R U . . .
H1SB H 0.947094 0.344210 0.801297 0.095 Uiso 1 1 calc R U . . .
C2S C 0.8885(3) 0.2220(3) 0.7904(3) 0.0789(10) Uani 1 1 d . . . . .
H2SA H 0.920840 0.141481 0.805100 0.095 Uiso 1 1 calc R U . . .
H2SB H 0.895083 0.243017 0.727891 0.095 Uiso 1 1 calc R U . . .
C3S C 0.7715(2) 0.2624(2) 0.8199(2) 0.0586(7) Uani 1 1 d . . . . .
H3SA H 0.746570 0.200580 0.843628 0.070 Uiso 1 1 calc R U . . .
H3SB H 0.723612 0.308476 0.772382 0.070 Uiso 1 1 calc R U . . .
C4S C 0.7712(2) 0.3280(2) 0.88767(17) 0.0499(6) Uani 1 1 d . . . . .
H4SA H 0.740246 0.407050 0.865207 0.060 Uiso 1 1 calc R U . . .
H4SB H 0.725811 0.311494 0.937453 0.060 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 N2 2.3392(13) . ?
Ca1 N1 2.3751(12) . ?
Ca1 O1 2.3775(11) . ?
Ca1 C7 2.7037(15) 2_676 ?
Ca1 C6 2.7392(15) 2_676 ?
Ca1 C8 2.7538(15) 2_676 ?
Ca1 C5 2.8112(14) 2_676 ?
Ca1 C1 2.9093(14) . ?
Ca1 C2 2.9443(15) . ?
Ca1 C4 2.9532(14) 2_676 ?
Ca1 C9 3.0109(15) 2_676 ?
Ca1 C24 3.1595(18) . ?
N1 C13 1.3841(17) . ?
N1 C1 1.4230(18) . ?
N1 Na1 2.4798(13) . ?
N2 C25 1.3901(18) . ?
N2 C2 1.4221(17) . ?
N2 Na1 2.5765(13) 2_676 ?
C1 C5 1.4243(19) . ?
C1 C2 1.4425(19) . ?
C1 Na1 2.9068(15) . ?
C2 C3 1.418(2) . ?
C2 Na1 2.5221(15) 2_676 ?
C3 C4 1.4230(18) . ?
C3 C12 1.441(2) . ?
C3 Na1 2.5363(15) 2_676 ?
C4 C9 1.406(2) . ?
C4 C5 1.430(2) . ?
C5 C6 1.4510(18) . ?
C5 Na1 2.9570(16) . ?
C6 C7 1.384(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.418(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.433(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.419(2) . ?
C9 Na2 3.1080(16) . ?
C10 C11 1.424(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.378(2) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.431(2) . ?
C13 C18 1.436(2) . ?
C13 Na1 2.6282(15) . ?
C14 C15 1.392(2) . ?
C14 C19 1.516(2) . ?
C15 C16 1.379(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.385(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.390(2) . ?
C17 H17A 0.9500 . ?
C18 C22 1.512(2) . ?
C18 Na1 2.8618(16) . ?
C19 C21 1.522(2) . ?
C19 C20 1.531(2) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.522(2) . ?
C22 C24 1.527(2) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.4233(19) . ?
C25 C26 1.424(2) . ?
C26 C27 1.390(2) . ?
C26 C31 1.513(2) . ?
C27 C28 1.378(2) . ?
C27 H27A 0.9500 . ?
C28 C29 1.383(2) . ?
C28 H28A 0.9500 . ?
C29 C30 1.388(2) . ?
C29 H29A 0.9500 . ?
C30 C34 1.513(2) . ?
C31 C32 1.530(2) . ?
C31 C33 1.533(2) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.522(2) . ?
C34 C35 1.529(3) . ?
C34 H34A 1.0000 . ?
C35 Na1 3.013(2) 2_676 ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Na2 O3* 2.240(8) . ?
Na2 O2 2.2802(13) . ?
Na2 O3 2.310(2) . ?
Na2 O4 2.4030(15) . ?
O1 C37 1.430(2) . ?
O1 C40 1.449(2) . ?
C37 C38 1.525(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39* 1.423(9) . ?
C38 C39 1.588(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C39 C40 1.459(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39* C40 1.497(8) . ?
C39* H39C 0.9900 . ?
C39* H39D 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
O2 C41 1.4261(19) . ?
O2 C44 1.429(2) . ?
C41 C42 1.522(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.524(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.504(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O3 C45 1.427(3) . ?
O3 C48 1.447(3) . ?
C45 C46 1.485(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.432(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.479(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O3* C45* 1.393(10) . ?
O3* C48* 1.431(10) . ?
C45* C46* 1.543(11) . ?
C45* H45C 0.9900 . ?
C45* H45D 0.9900 . ?
C46* C47* 1.512(15) . ?
C46* H46C 0.9900 . ?
C46* H46D 0.9900 . ?
C47* C48* 1.488(13) . ?
C47* H47C 0.9900 . ?
C47* H47D 0.9900 . ?
C48* H48C 0.9900 . ?
C48* H48D 0.9900 . ?
O4 C49 1.422(2) . ?
O4 C52 1.435(2) . ?
C49 C50 1.524(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.519(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.488(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O1S C4S 1.408(3) . ?
O1S C1S 1.417(4) . ?
C1S C2S 1.493(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.494(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.499(4) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 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
N2 Ca1 N1 80.01(4) . . ?
N2 Ca1 O1 87.19(4) . . ?
N1 Ca1 O1 118.04(4) . . ?
N2 Ca1 C7 110.14(5) . 2_676 ?
N1 Ca1 C7 152.84(4) . 2_676 ?
O1 Ca1 C7 88.19(4) . 2_676 ?
N2 Ca1 C6 93.70(4) . 2_676 ?
N1 Ca1 C6 128.81(4) . 2_676 ?
O1 Ca1 C6 112.23(4) . 2_676 ?
C7 Ca1 C6 29.44(4) 2_676 2_676 ?
N2 Ca1 C8 139.69(5) . 2_676 ?
N1 Ca1 C8 137.29(4) . 2_676 ?
O1 Ca1 C8 85.61(4) . 2_676 ?
C7 Ca1 C8 30.11(5) 2_676 2_676 ?
C6 Ca1 C8 53.48(5) 2_676 2_676 ?
N2 Ca1 C5 103.07(4) . 2_676 ?
N1 Ca1 C5 101.52(4) . 2_676 ?
O1 Ca1 C5 140.35(4) . 2_676 ?
C7 Ca1 C5 52.22(4) 2_676 2_676 ?
C6 Ca1 C5 30.27(4) 2_676 2_676 ?
C8 Ca1 C5 61.71(4) 2_676 2_676 ?
N2 Ca1 C1 56.35(4) . . ?
N1 Ca1 C1 29.06(4) . . ?
O1 Ca1 C1 125.85(4) . . ?
C7 Ca1 C1 138.42(4) 2_676 . ?
C6 Ca1 C1 108.99(4) 2_676 . ?
C8 Ca1 C1 148.30(4) 2_676 . ?
C5 Ca1 C1 90.12(4) 2_676 . ?
N2 Ca1 C2 28.39(4) . . ?
N1 Ca1 C2 55.31(4) . . ?
O1 Ca1 C2 110.60(4) . . ?
C7 Ca1 C2 124.71(4) 2_676 . ?
C6 Ca1 C2 98.76(4) 2_676 . ?
C8 Ca1 C2 152.13(4) 2_676 . ?
C5 Ca1 C2 93.40(4) 2_676 . ?
C1 Ca1 C2 28.53(4) . . ?
N2 Ca1 C4 130.23(4) . 2_676 ?
N1 Ca1 C4 96.01(4) . 2_676 ?
O1 Ca1 C4 134.55(4) . 2_676 ?
C7 Ca1 C4 57.86(4) 2_676 2_676 ?
C6 Ca1 C4 50.87(4) 2_676 2_676 ?
C8 Ca1 C4 49.58(4) 2_676 2_676 ?
C5 Ca1 C4 28.60(4) 2_676 2_676 ?
C1 Ca1 C4 98.73(4) . 2_676 ?
C2 Ca1 C4 113.53(4) . 2_676 ?
N2 Ca1 C9 153.20(4) . 2_676 ?
N1 Ca1 C9 109.69(4) . 2_676 ?
O1 Ca1 C9 108.23(4) . 2_676 ?
C7 Ca1 C9 50.71(4) 2_676 2_676 ?
C6 Ca1 C9 60.45(4) 2_676 2_676 ?
C8 Ca1 C9 28.34(4) 2_676 2_676 ?
C5 Ca1 C9 51.18(4) 2_676 2_676 ?
C1 Ca1 C9 122.19(4) . 2_676 ?
C2 Ca1 C9 140.73(4) . 2_676 ?
C4 Ca1 C9 27.24(4) 2_676 2_676 ?
N2 Ca1 C24 121.74(5) . . ?
N1 Ca1 C24 66.11(4) . . ?
O1 Ca1 C24 70.90(5) . . ?
C7 Ca1 C24 121.80(5) 2_676 . ?
C6 Ca1 C24 144.48(5) 2_676 . ?
C8 Ca1 C24 92.92(5) 2_676 . ?
C5 Ca1 C24 128.40(5) 2_676 . ?
C1 Ca1 C24 94.21(4) . . ?
C2 Ca1 C24 113.49(4) . . ?
C4 Ca1 C24 100.34(5) 2_676 . ?
C9 Ca1 C24 84.57(5) 2_676 . ?
C13 N1 C1 119.35(12) . . ?
C13 N1 Ca1 143.78(10) . . ?
C1 N1 Ca1 96.78(8) . . ?
C13 N1 Na1 80.29(8) . . ?
C1 N1 Na1 92.23(8) . . ?
Ca1 N1 Na1 102.14(5) . . ?
C25 N2 C2 118.65(12) . . ?
C25 N2 Ca1 138.65(9) . . ?
C2 N2 Ca1 100.17(8) . . ?
C25 N2 Na1 114.67(9) . 2_676 ?
C2 N2 Na1 71.71(7) . 2_676 ?
Ca1 N2 Na1 89.49(4) . 2_676 ?
N1 C1 C5 128.50(12) . . ?
N1 C1 C2 123.14(12) . . ?
C5 C1 C2 108.26(12) . . ?
N1 C1 Na1 58.48(7) . . ?
C5 C1 Na1 77.91(8) . . ?
C2 C1 Na1 145.79(9) . . ?
N1 C1 Ca1 54.16(6) . . ?
C5 C1 Ca1 147.65(10) . . ?
C2 C1 Ca1 77.09(8) . . ?
Na1 C1 Ca1 81.00(4) . . ?
C3 C2 N2 125.78(12) . . ?
C3 C2 C1 108.38(12) . . ?
N2 C2 C1 123.93(12) . . ?
C3 C2 Na1 74.27(8) . 2_676 ?
N2 C2 Na1 75.92(7) . 2_676 ?
C1 C2 Na1 109.37(9) . 2_676 ?
C3 C2 Ca1 151.65(10) . . ?
N2 C2 Ca1 51.44(7) . . ?
C1 C2 Ca1 74.39(8) . . ?
Na1 C2 Ca1 78.24(4) 2_676 . ?
C2 C3 C4 106.85(12) . . ?
C2 C3 C12 135.35(13) . . ?
C4 C3 C12 117.64(13) . . ?
C2 C3 Na1 73.18(8) . 2_676 ?
C4 C3 Na1 106.97(9) . 2_676 ?
C12 C3 Na1 89.89(9) . 2_676 ?
C9 C4 C3 124.51(13) . . ?
C9 C4 C5 125.47(13) . . ?
C3 C4 C5 110.00(12) . . ?
C9 C4 Ca1 78.66(8) . 2_676 ?
C3 C4 Ca1 123.11(9) . 2_676 ?
C5 C4 Ca1 70.18(8) . 2_676 ?
C1 C5 C4 106.39(12) . . ?
C1 C5 C6 136.56(13) . . ?
C4 C5 C6 116.69(13) . . ?
C1 C5 Ca1 121.97(9) . 2_676 ?
C4 C5 Ca1 81.22(8) . 2_676 ?
C6 C5 Ca1 72.12(8) . 2_676 ?
C1 C5 Na1 73.99(8) . . ?
C4 C5 Na1 149.63(10) . . ?
C6 C5 Na1 71.77(8) . . ?
Ca1 C5 Na1 73.78(4) 2_676 . ?
C7 C6 C5 117.94(13) . . ?
C7 C6 H6A 121.0 . . ?
C5 C6 H6A 121.0 . . ?
C6 C7 C8 123.80(13) . . ?
C6 C7 H7A 118.1 . . ?
C8 C7 H7A 118.1 . . ?
C7 C8 C9 119.50(13) . . ?
C7 C8 H8A 120.3 . . ?
C9 C8 H8A 120.3 . . ?
C4 C9 C10 116.28(13) . . ?
C4 C9 C8 115.42(13) . . ?
C10 C9 C8 128.28(14) . . ?
C4 C9 Ca1 74.09(8) . 2_676 ?
C10 C9 Ca1 128.79(10) . 2_676 ?
C8 C9 Ca1 65.81(8) . 2_676 ?
C4 C9 Na2 92.87(9) . . ?
C10 C9 Na2 55.63(8) . . ?
C8 C9 Na2 122.94(10) . . ?
Ca1 C9 Na2 166.89(6) 2_676 . ?
C9 C10 C11 119.71(14) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C12 C11 C10 123.52(14) . . ?
C12 C11 H11A 118.2 . . ?
C10 C11 H11A 118.2 . . ?
C11 C12 C3 118.03(13) . . ?
C11 C12 H12A 121.0 . . ?
C3 C12 H12A 121.0 . . ?
N1 C13 C14 126.49(13) . . ?
N1 C13 C18 117.61(13) . . ?
C14 C13 C18 115.89(13) . . ?
N1 C13 Na1 68.44(7) . . ?
C14 C13 Na1 118.44(10) . . ?
C18 C13 Na1 84.07(9) . . ?
C15 C14 C13 119.38(15) . . ?
C15 C14 C19 117.69(14) . . ?
C13 C14 C19 122.05(13) . . ?
C16 C15 C14 122.60(15) . . ?
C16 C15 H15A 118.7 . . ?
C14 C15 H15A 118.7 . . ?
C15 C16 C17 117.88(14) . . ?
C15 C16 H16A 121.1 . . ?
C17 C16 H16A 121.1 . . ?
C16 C17 C18 121.81(16) . . ?
C16 C17 H17A 119.1 . . ?
C18 C17 H17A 119.1 . . ?
C17 C18 C13 120.03(15) . . ?
C17 C18 C22 121.16(14) . . ?
C13 C18 C22 118.74(13) . . ?
C17 C18 Na1 112.27(10) . . ?
C13 C18 Na1 65.99(8) . . ?
C22 C18 Na1 93.22(9) . . ?
C14 C19 C21 114.88(13) . . ?
C14 C19 C20 107.83(14) . . ?
C21 C19 C20 109.41(14) . . ?
C14 C19 H19A 108.2 . . ?
C21 C19 H19A 108.2 . . ?
C20 C19 H19A 108.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 114.30(14) . . ?
C18 C22 C24 109.74(14) . . ?
C23 C22 C24 108.12(14) . . ?
C18 C22 H22A 108.2 . . ?
C23 C22 H22A 108.2 . . ?
C24 C22 H22A 108.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 Ca1 86.69(9) . . ?
C22 C24 H24A 109.5 . . ?
Ca1 C24 H24A 51.6 . . ?
C22 C24 H24B 109.5 . . ?
Ca1 C24 H24B 159.6 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
Ca1 C24 H24C 75.0 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C30 119.56(13) . . ?
N2 C25 C26 123.82(13) . . ?
C30 C25 C26 116.54(13) . . ?
C27 C26 C25 120.04(14) . . ?
C27 C26 C31 118.06(13) . . ?
C25 C26 C31 121.69(13) . . ?
C28 C27 C26 122.64(15) . . ?
C28 C27 H27A 118.7 . . ?
C26 C27 H27A 118.7 . . ?
C27 C28 C29 117.96(15) . . ?
C27 C28 H28A 121.0 . . ?
C29 C28 H28A 121.0 . . ?
C28 C29 C30 121.70(15) . . ?
C28 C29 H29A 119.2 . . ?
C30 C29 H29A 119.2 . . ?
C29 C30 C25 121.00(14) . . ?
C29 C30 C34 118.48(13) . . ?
C25 C30 C34 120.42(13) . . ?
C26 C31 C32 111.97(13) . . ?
C26 C31 C33 110.91(12) . . ?
C32 C31 C33 109.84(13) . . ?
C26 C31 H31A 108.0 . . ?
C32 C31 H31A 108.0 . . ?
C33 C31 H31A 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 113.75(14) . . ?
C30 C34 C35 109.87(14) . . ?
C36 C34 C35 110.50(14) . . ?
C30 C34 H34A 107.5 . . ?
C36 C34 H34A 107.5 . . ?
C35 C34 H34A 107.5 . . ?
C34 C35 Na1 83.60(9) . 2_676 ?
C34 C35 H35A 109.5 . . ?
Na1 C35 H35A 44.9 2_676 . ?
C34 C35 H35B 109.5 . . ?
Na1 C35 H35B 154.4 2_676 . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
Na1 C35 H35C 85.3 2_676 . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 Na1 C2 117.05(5) . 2_676 ?
N1 Na1 C3 111.56(5) . 2_676 ?
C2 Na1 C3 32.55(5) 2_676 2_676 ?
N1 Na1 N2 137.47(5) . 2_676 ?
C2 Na1 N2 32.37(4) 2_676 2_676 ?
C3 Na1 N2 59.26(4) 2_676 2_676 ?
N1 Na1 C13 31.27(4) . . ?
C2 Na1 C13 148.03(5) 2_676 . ?
C3 Na1 C13 132.50(5) 2_676 . ?
N2 Na1 C13 160.95(5) 2_676 . ?
N1 Na1 C18 53.12(4) . . ?
C2 Na1 C18 146.68(5) 2_676 . ?
C3 Na1 C18 115.86(5) 2_676 . ?
N2 Na1 C18 168.63(5) 2_676 . ?
C13 Na1 C18 29.95(4) . . ?
N1 Na1 C1 29.29(4) . . ?
C2 Na1 C1 103.00(5) 2_676 . ?
C3 Na1 C1 114.59(5) 2_676 . ?
N2 Na1 C1 111.75(4) 2_676 . ?
C13 Na1 C1 51.63(4) . . ?
C18 Na1 C1 79.57(4) . . ?
N1 Na1 C12 120.96(5) . 2_676 ?
C2 Na1 C12 57.66(5) 2_676 2_676 ?
C3 Na1 C12 29.62(4) 2_676 2_676 ?
N2 Na1 C12 73.23(4) 2_676 2_676 ?
C13 Na1 C12 124.75(5) . 2_676 ?
C18 Na1 C12 97.80(5) . 2_676 ?
C1 Na1 C12 137.55(4) . 2_676 ?
N1 Na1 C5 55.46(4) . . ?
C2 Na1 C5 99.45(5) 2_676 . ?
C3 Na1 C5 124.61(5) 2_676 . ?
N2 Na1 C5 93.64(4) 2_676 . ?
C13 Na1 C5 67.38(4) . . ?
C18 Na1 C5 97.29(4) . . ?
C1 Na1 C5 28.10(4) . . ?
C12 Na1 C5 154.16(4) 2_676 . ?
N1 Na1 C35 133.31(5) . 2_676 ?
C2 Na1 C35 109.28(5) 2_676 2_676 ?
C3 Na1 C35 110.31(5) 2_676 2_676 ?
N2 Na1 C35 82.65(5) 2_676 2_676 ?
C13 Na1 C35 102.69(5) . 2_676 ?
C18 Na1 C35 90.20(5) . 2_676 ?
C1 Na1 C35 133.93(5) . 2_676 ?
C12 Na1 C35 88.11(5) 2_676 2_676 ?
C5 Na1 C35 112.69(5) . 2_676 ?
N1 Na1 Ca1 100.73(3) . 2_676 ?
C2 Na1 Ca1 56.30(4) 2_676 2_676 ?
C3 Na1 Ca1 88.66(4) 2_676 2_676 ?
N2 Na1 Ca1 42.47(3) 2_676 2_676 ?
C13 Na1 Ca1 118.56(4) . 2_676 ?
C18 Na1 Ca1 148.41(4) . 2_676 ?
C1 Na1 Ca1 71.83(3) . 2_676 ?
C12 Na1 Ca1 112.27(3) 2_676 2_676 ?
C5 Na1 Ca1 51.18(3) . 2_676 ?
C35 Na1 Ca1 99.94(4) 2_676 2_676 ?
N1 Na1 Ca1 37.93(3) . . ?
C2 Na1 Ca1 83.55(3) 2_676 . ?
C3 Na1 Ca1 73.75(3) 2_676 . ?
N2 Na1 Ca1 113.04(3) 2_676 . ?
C13 Na1 Ca1 65.25(3) . . ?
C18 Na1 Ca1 72.97(3) . . ?
C1 Na1 Ca1 49.53(3) . . ?
C12 Na1 Ca1 88.87(3) 2_676 . ?
C5 Na1 Ca1 75.70(3) . . ?
C35 Na1 Ca1 162.33(4) 2_676 . ?
Ca1 Na1 Ca1 97.310(16) 2_676 . ?
O3* Na2 O2 109.8(2) . . ?
O2 Na2 O3 98.49(7) . . ?
O3* Na2 O4 88.5(3) . . ?
O2 Na2 O4 83.45(5) . . ?
O3 Na2 O4 92.43(8) . . ?
O3* Na2 C9 101.7(2) . . ?
O2 Na2 C9 145.46(5) . . ?
O3 Na2 C9 111.10(7) . . ?
O4 Na2 C9 111.72(5) . . ?
C37 O1 C40 106.96(14) . . ?
C37 O1 Ca1 134.12(11) . . ?
C40 O1 Ca1 118.88(10) . . ?
O1 C37 C38 105.37(18) . . ?
O1 C37 H37A 110.7 . . ?
C38 C37 H37A 110.7 . . ?
O1 C37 H37B 110.7 . . ?
C38 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
C39* C38 C37 96.4(3) . . ?
C37 C38 C39 105.14(16) . . ?
C37 C38 H38A 110.7 . . ?
C39 C38 H38A 110.7 . . ?
C37 C38 H38B 110.7 . . ?
C39 C38 H38B 110.7 . . ?
H38A C38 H38B 108.8 . . ?
C39* C38 H38C 112.5 . . ?
C37 C38 H38C 112.5 . . ?
C39* C38 H38D 112.5 . . ?
C37 C38 H38D 112.5 . . ?
H38C C38 H38D 110.0 . . ?
C40 C39 C38 101.02(19) . . ?
C40 C39 H39A 111.6 . . ?
C38 C39 H39A 111.6 . . ?
C40 C39 H39B 111.6 . . ?
C38 C39 H39B 111.6 . . ?
H39A C39 H39B 109.4 . . ?
C38 C39* C40 107.4(5) . . ?
C38 C39* H39C 110.2 . . ?
C40 C39* H39C 110.2 . . ?
C38 C39* H39D 110.2 . . ?
C40 C39* H39D 110.2 . . ?
H39C C39* H39D 108.5 . . ?
O1 C40 C39 106.29(19) . . ?
O1 C40 C39* 102.8(4) . . ?
O1 C40 H40A 110.5 . . ?
C39 C40 H40A 110.5 . . ?
O1 C40 H40B 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
O1 C40 H40C 111.2 . . ?
C39* C40 H40C 111.2 . . ?
O1 C40 H40D 111.2 . . ?
C39* C40 H40D 111.2 . . ?
H40C C40 H40D 109.1 . . ?
C41 O2 C44 105.96(13) . . ?
C41 O2 Na2 133.01(10) . . ?
C44 O2 Na2 120.99(10) . . ?
O2 C41 C42 106.00(15) . . ?
O2 C41 H41A 110.5 . . ?
C42 C41 H41A 110.5 . . ?
O2 C41 H41B 110.5 . . ?
C42 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
C43 C42 C41 104.47(15) . . ?
C43 C42 H42A 110.9 . . ?
C41 C42 H42A 110.9 . . ?
C43 C42 H42B 110.9 . . ?
C41 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
C44 C43 C42 103.41(16) . . ?
C44 C43 H43A 111.1 . . ?
C42 C43 H43A 111.1 . . ?
C44 C43 H43B 111.1 . . ?
C42 C43 H43B 111.1 . . ?
H43A C43 H43B 109.0 . . ?
O2 C44 C43 104.12(16) . . ?
O2 C44 H44A 110.9 . . ?
C43 C44 H44A 110.9 . . ?
O2 C44 H44B 110.9 . . ?
C43 C44 H44B 110.9 . . ?
H44A C44 H44B 109.0 . . ?
C45 O3 C48 108.6(2) . . ?
C45 O3 Na2 135.00(16) . . ?
C48 O3 Na2 116.35(17) . . ?
O3 C45 C46 106.1(2) . . ?
O3 C45 H45A 110.5 . . ?
C46 C45 H45A 110.5 . . ?
O3 C45 H45B 110.5 . . ?
C46 C45 H45B 110.5 . . ?
H45A C45 H45B 108.7 . . ?
C47 C46 C45 105.5(3) . . ?
C47 C46 H46A 110.6 . . ?
C45 C46 H46A 110.6 . . ?
C47 C46 H46B 110.6 . . ?
C45 C46 H46B 110.6 . . ?
H46A C46 H46B 108.8 . . ?
C46 C47 C48 105.5(3) . . ?
C46 C47 H47A 110.6 . . ?
C48 C47 H47A 110.6 . . ?
C46 C47 H47B 110.6 . . ?
C48 C47 H47B 110.6 . . ?
H47A C47 H47B 108.8 . . ?
O3 C48 C47 106.2(3) . . ?
O3 C48 H48A 110.5 . . ?
C47 C48 H48A 110.5 . . ?
O3 C48 H48B 110.5 . . ?
C47 C48 H48B 110.5 . . ?
H48A C48 H48B 108.7 . . ?
C45* O3* C48* 107.5(8) . . ?
C45* O3* Na2 126.9(6) . . ?
C48* O3* Na2 118.6(6) . . ?
O3* C45* C46* 108.9(7) . . ?
O3* C45* H45C 109.9 . . ?
C46* C45* H45C 109.9 . . ?
O3* C45* H45D 109.9 . . ?
C46* C45* H45D 109.9 . . ?
H45C C45* H45D 108.3 . . ?
C47* C46* C45* 100.4(7) . . ?
C47* C46* H46C 111.7 . . ?
C45* C46* H46C 111.7 . . ?
C47* C46* H46D 111.7 . . ?
C45* C46* H46D 111.7 . . ?
H46C C46* H46D 109.5 . . ?
C48* C47* C46* 102.5(9) . . ?
C48* C47* H47C 111.3 . . ?
C46* C47* H47C 111.3 . . ?
C48* C47* H47D 111.3 . . ?
C46* C47* H47D 111.3 . . ?
H47C C47* H47D 109.2 . . ?
O3* C48* C47* 104.0(9) . . ?
O3* C48* H48C 110.9 . . ?
C47* C48* H48C 110.9 . . ?
O3* C48* H48D 110.9 . . ?
C47* C48* H48D 110.9 . . ?
H48C C48* H48D 109.0 . . ?
C49 O4 C52 108.81(15) . . ?
C49 O4 Na2 123.94(13) . . ?
C52 O4 Na2 117.06(12) . . ?
O4 C49 C50 106.89(16) . . ?
O4 C49 H49A 110.3 . . ?
C50 C49 H49A 110.3 . . ?
O4 C49 H49B 110.3 . . ?
C50 C49 H49B 110.3 . . ?
H49A C49 H49B 108.6 . . ?
C51 C50 C49 102.42(17) . . ?
C51 C50 H50A 111.3 . . ?
C49 C50 H50A 111.3 . . ?
C51 C50 H50B 111.3 . . ?
C49 C50 H50B 111.3 . . ?
H50A C50 H50B 109.2 . . ?
C52 C51 C50 101.63(18) . . ?
C52 C51 H51A 111.4 . . ?
C50 C51 H51A 111.4 . . ?
C52 C51 H51B 111.4 . . ?
C50 C51 H51B 111.4 . . ?
H51A C51 H51B 109.3 . . ?
O4 C52 C51 106.05(17) . . ?
O4 C52 H52A 110.5 . . ?
C51 C52 H52A 110.5 . . ?
O4 C52 H52B 110.5 . . ?
C51 C52 H52B 110.5 . . ?
H52A C52 H52B 108.7 . . ?
C4S O1S C1S 104.7(2) . . ?
O1S C1S C2S 106.3(3) . . ?
O1S C1S H1SA 110.5 . . ?
C2S C1S H1SA 110.5 . . ?
O1S C1S H1SB 110.5 . . ?
C2S C1S H1SB 110.5 . . ?
H1SA C1S H1SB 108.7 . . ?
C1S C2S C3S 104.6(3) . . ?
C1S C2S H2SA 110.8 . . ?
C3S C2S H2SA 110.8 . . ?
C1S C2S H2SB 110.8 . . ?
C3S C2S H2SB 110.8 . . ?
H2SA C2S H2SB 108.9 . . ?
C2S C3S C4S 104.0(2) . . ?
C2S C3S H3SA 111.0 . . ?
C4S C3S H3SA 111.0 . . ?
C2S C3S H3SB 111.0 . . ?
C4S C3S H3SB 111.0 . . ?
H3SA C3S H3SB 109.0 . . ?
O1S C4S C3S 107.9(2) . . ?
O1S C4S H4SA 110.1 . . ?
C3S C4S H4SA 110.1 . . ?
O1S C4S H4SB 110.1 . . ?
C3S C4S H4SB 110.1 . . ?
H4SA C4S H4SB 108.4 . . ?

_refine_diff_density_max         0.961
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_tmnabian
_database_code_depnum_ccdc_archive 'CCDC 1859895'
_audit_update_record             
;
2018-08-02 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H96 N4 Na2 O2 Tm2'
_chemical_formula_sum            'C80 H96 N4 Na2 O2 Tm2'
_chemical_formula_weight         1529.44

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.694(3)
_cell_length_b                   16.730(4)
_cell_length_c                   14.700(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.656(6)
_cell_angle_gamma                90
_cell_volume                     3366.3(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5163
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.39

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.683
_shelx_estimated_absorpt_T_min   0.510
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33522
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.004
_diffrn_reflns_theta_max         28.789
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8741
_reflns_number_gt                6550
_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       SMART
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2017/1
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0569P)²+5.0548P] 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         8741
_refine_ls_number_parameters     414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_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
Tm1 Tm 0.61476(2) 0.46802(2) 0.36472(2) 0.01548(7) Uani 1 1 d . . . . .
Na1 Na 0.35719(17) 0.57567(13) 0.38985(15) 0.0277(5) Uani 1 1 d . . . . .
O1 O 0.7047(3) 0.4075(2) 0.2529(2) 0.0230(8) Uani 1 1 d . . . . .
N1 N 0.3764(3) 0.6498(2) 0.5709(3) 0.0171(8) Uani 1 1 d . . . . .
N2 N 0.5438(3) 0.5592(2) 0.6544(3) 0.0162(8) Uani 1 1 d . . . . .
C1 C 0.4678(4) 0.6418(3) 0.5274(3) 0.0148(9) Uani 1 1 d . . . . .
C2 C 0.5453(4) 0.5916(3) 0.5637(3) 0.0164(9) Uani 1 1 d . . . . .
C3 C 0.6155(4) 0.5793(3) 0.4950(3) 0.0167(10) Uani 1 1 d . . . . .
C4 C 0.5830(3) 0.6291(3) 0.4185(3) 0.0134(9) Uani 1 1 d . . . . .
C5 C 0.4929(4) 0.6666(3) 0.4379(3) 0.0177(10) Uani 1 1 d . . . . .
C6 C 0.4506(4) 0.7171(3) 0.3692(3) 0.0187(10) Uani 1 1 d . . . . .
H6A H 0.388806 0.741537 0.377243 0.022 Uiso 1 1 calc R U . . .
C7 C 0.5015(4) 0.7295(3) 0.2907(3) 0.0211(11) Uani 1 1 d . . . . .
H7A H 0.474178 0.764407 0.245825 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5916(4) 0.6931(3) 0.2739(3) 0.0212(11) Uani 1 1 d . . . . .
H8A H 0.623657 0.704124 0.218803 0.025 Uiso 1 1 calc R U . . .
C9 C 0.6348(4) 0.6406(3) 0.3380(4) 0.0191(10) Uani 1 1 d . . . . .
C10 C 0.7222(4) 0.5934(3) 0.3304(4) 0.0228(11) Uani 1 1 d . . . . .
H10A H 0.751364 0.586402 0.273097 0.027 Uiso 1 1 calc R U . . .
C11 C 0.7640(4) 0.5574(3) 0.4098(4) 0.0233(11) Uani 1 1 d . . . . .
H11A H 0.829826 0.539705 0.407771 0.028 Uiso 1 1 calc R U . . .
C12 C 0.7149(4) 0.5462(3) 0.4904(4) 0.0195(10) Uani 1 1 d . . . . .
H12A H 0.744311 0.518400 0.540468 0.023 Uiso 1 1 calc R U . . .
C13 C 0.3240(4) 0.7223(3) 0.5560(3) 0.0196(10) Uani 1 1 d . . . . .
C14 C 0.2240(4) 0.7198(3) 0.5280(3) 0.0210(11) Uani 1 1 d . . . . .
C15 C 0.1760(4) 0.7911(3) 0.5047(4) 0.0253(12) Uani 1 1 d . . . . .
H15A H 0.109287 0.789093 0.485151 0.030 Uiso 1 1 calc R U . . .
C16 C 0.2222(4) 0.8639(3) 0.5091(4) 0.0276(12) Uani 1 1 d . . . . .
H16A H 0.189676 0.911212 0.489375 0.033 Uiso 1 1 calc R U . . .
C17 C 0.3169(4) 0.8665(3) 0.5428(4) 0.0256(12) Uani 1 1 d . . . . .
H17A H 0.348363 0.916961 0.548294 0.031 Uiso 1 1 calc R U . . .
C18 C 0.3680(4) 0.7987(3) 0.5689(4) 0.0206(11) Uani 1 1 d . . . . .
C19 C 0.1661(4) 0.6418(3) 0.5232(4) 0.0226(11) Uani 1 1 d . . . . .
H19A H 0.211763 0.597285 0.540416 0.027 Uiso 1 1 calc R U . . .
C20 C 0.1251(5) 0.6248(4) 0.4271(4) 0.0310(13) Uani 1 1 d . . . . .
H20A H 0.178263 0.626259 0.383871 0.046 Uiso 1 1 calc R U . . .
H20B H 0.076300 0.665455 0.410228 0.046 Uiso 1 1 calc R U . . .
H20C H 0.094478 0.571866 0.425579 0.046 Uiso 1 1 calc R U . . .
C21 C 0.0830(4) 0.6417(4) 0.5909(4) 0.0296(13) Uani 1 1 d . . . . .
H21A H 0.110202 0.647864 0.652889 0.044 Uiso 1 1 calc R U . . .
H21B H 0.047299 0.590973 0.586165 0.044 Uiso 1 1 calc R U . . .
H21C H 0.038293 0.686018 0.576907 0.044 Uiso 1 1 calc R U . . .
C22 C 0.4684(4) 0.8088(3) 0.6146(4) 0.0217(11) Uani 1 1 d . . . . .
H22A H 0.493066 0.754613 0.632343 0.026 Uiso 1 1 calc R U . . .
C23 C 0.4611(4) 0.8591(3) 0.7017(4) 0.0256(12) Uani 1 1 d . . . . .
H23A H 0.415112 0.833816 0.742706 0.038 Uiso 1 1 calc R U . . .
H23B H 0.437897 0.912940 0.685933 0.038 Uiso 1 1 calc R U . . .
H23C H 0.525593 0.862737 0.732101 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5421(4) 0.8464(4) 0.5501(4) 0.0271(12) Uani 1 1 d . . . . .
H24A H 0.546909 0.813092 0.495586 0.041 Uiso 1 1 calc R U . . .
H24B H 0.606225 0.849859 0.581150 0.041 Uiso 1 1 calc R U . . .
H24C H 0.519968 0.900064 0.532613 0.041 Uiso 1 1 calc R U . . .
C25 C 0.6312(4) 0.5556(3) 0.7068(3) 0.0156(9) Uani 1 1 d . . . . .
C26 C 0.6381(4) 0.4973(3) 0.7780(3) 0.0184(10) Uani 1 1 d . . . . .
C27 C 0.7285(4) 0.4789(3) 0.8178(4) 0.0233(11) Uani 1 1 d . . . . .
H27A H 0.733212 0.437527 0.861938 0.028 Uiso 1 1 calc R U . . .
C28 C 0.8120(4) 0.5200(3) 0.7940(4) 0.0274(12) Uani 1 1 d . . . . .
H28A H 0.874512 0.503527 0.816618 0.033 Uiso 1 1 calc R U . . .
C29 C 0.8027(4) 0.5852(3) 0.7369(4) 0.0249(11) Uani 1 1 d . . . . .
H29A H 0.858699 0.616832 0.725694 0.030 Uiso 1 1 calc R U . . .
C30 C 0.7135(4) 0.6060(3) 0.6953(3) 0.0196(10) Uani 1 1 d . . . . .
C31 C 0.5447(4) 0.4628(3) 0.8154(3) 0.0219(11) Uani 1 1 d . . . . .
H31A H 0.503184 0.443053 0.763066 0.026 Uiso 1 1 calc R U . . .
C32 C 0.5604(5) 0.3936(3) 0.8827(4) 0.0299(13) Uani 1 1 d . . . . .
H32A H 0.595831 0.350389 0.853104 0.045 Uiso 1 1 calc R U . . .
H32B H 0.496880 0.373825 0.901922 0.045 Uiso 1 1 calc R U . . .
H32C H 0.598394 0.412509 0.935928 0.045 Uiso 1 1 calc R U . . .
C33 C 0.4890(4) 0.5298(4) 0.8631(4) 0.0296(12) Uani 1 1 d . . . . .
H33A H 0.479276 0.574790 0.821110 0.044 Uiso 1 1 calc R U . . .
H33B H 0.526814 0.547685 0.916948 0.044 Uiso 1 1 calc R U . . .
H33C H 0.425398 0.509667 0.881642 0.044 Uiso 1 1 calc R U . . .
C34 C 0.7034(4) 0.6900(3) 0.6548(3) 0.0206(11) Uani 1 1 d . . . . .
H34A H 0.640730 0.692144 0.618197 0.025 Uiso 1 1 calc R U . . .
C35 C 0.6950(4) 0.7480(3) 0.7350(4) 0.0271(12) Uani 1 1 d . . . . .
H35A H 0.686377 0.802539 0.711842 0.041 Uiso 1 1 calc R U . . .
H35B H 0.754548 0.745219 0.773400 0.041 Uiso 1 1 calc R U . . .
H35C H 0.638562 0.733234 0.770957 0.041 Uiso 1 1 calc R U . . .
C36 C 0.7858(5) 0.7149(3) 0.5932(4) 0.0300(13) Uani 1 1 d . . . . .
H36A H 0.773234 0.768854 0.569888 0.045 Uiso 1 1 calc R U . . .
H36B H 0.789315 0.677383 0.542202 0.045 Uiso 1 1 calc R U . . .
H36C H 0.847922 0.714288 0.628099 0.045 Uiso 1 1 calc R U . . .
C37 C 0.6857(5) 0.3250(3) 0.2258(4) 0.0269(12) Uani 1 1 d . . . . .
H37A H 0.616339 0.310944 0.234211 0.032 Uiso 1 1 calc R U . . .
H37B H 0.727384 0.287701 0.261993 0.032 Uiso 1 1 calc R U . . .
C38 C 0.7105(6) 0.3220(4) 0.1267(4) 0.0418(18) Uani 1 1 d . . . . .
H38A H 0.656022 0.342260 0.087380 0.050 Uiso 1 1 calc R U . . .
H38B H 0.727283 0.267019 0.107604 0.050 Uiso 1 1 calc R U . . .
C39 C 0.7987(6) 0.3771(4) 0.1247(4) 0.0441(19) Uani 1 1 d . . . . .
H39A H 0.807586 0.398623 0.062759 0.053 Uiso 1 1 calc R U . . .
H39B H 0.858904 0.348549 0.144681 0.053 Uiso 1 1 calc R U . . .
C40 C 0.7745(5) 0.4435(4) 0.1909(4) 0.0302(13) Uani 1 1 d . . . . .
H40A H 0.834008 0.461677 0.224771 0.036 Uiso 1 1 calc R U . . .
H40B H 0.744906 0.489732 0.158336 0.036 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
Tm1 N1 2.188(4) 3_666 ?
Tm1 N2 2.228(4) 3_666 ?
Tm1 O1 2.316(3) . ?
Tm1 C11 2.602(5) . ?
Tm1 C10 2.619(5) . ?
Tm1 C12 2.619(5) . ?
Tm1 C2 2.654(5) 3_666 ?
Tm1 C3 2.671(5) . ?
Tm1 C1 2.697(5) 3_666 ?
Tm1 C4 2.846(5) . ?
Tm1 C9 2.928(5) . ?
Tm1 Na1 3.690(2) 3_666 ?
Na1 C5 2.488(6) . ?
Na1 C25 2.623(5) 3_666 ?
Na1 C6 2.710(5) . ?
Na1 N2 2.722(5) 3_666 ?
Na1 C1 2.726(5) . ?
Na1 C26 2.755(5) 3_666 ?
Na1 C12 2.886(6) 3_666 ?
Na1 N1 2.942(5) . ?
Na1 C3 3.114(5) 3_666 ?
O1 C37 1.457(6) . ?
O1 C40 1.469(6) . ?
N1 C13 1.422(6) . ?
N1 C1 1.429(6) . ?
N2 C25 1.407(6) . ?
N2 C2 1.440(6) . ?
C1 C5 1.431(7) . ?
C1 C2 1.443(7) . ?
C2 C3 1.429(7) . ?
C3 C4 1.458(7) . ?
C3 C12 1.473(7) . ?
C4 C9 1.411(7) . ?
C4 C5 1.420(7) . ?
C5 C6 1.426(7) . ?
C6 C7 1.381(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.404(8) . ?
C7 H7A 0.9500 . ?
C8 C9 1.407(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.441(7) . ?
C10 C11 1.419(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.392(7) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.419(8) . ?
C13 C18 1.424(7) . ?
C14 C15 1.400(7) . ?
C14 C19 1.527(7) . ?
C15 C16 1.373(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.374(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.382(7) . ?
C17 H17A 0.9500 . ?
C18 C22 1.522(8) . ?
C19 C20 1.533(8) . ?
C19 C21 1.534(7) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.538(7) . ?
C22 C23 1.539(7) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.423(7) . ?
C25 C26 1.430(7) . ?
C26 C27 1.388(7) . ?
C26 C31 1.521(7) . ?
C27 C28 1.388(8) . ?
C27 H27A 0.9500 . ?
C28 C29 1.380(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.395(7) . ?
C29 H29A 0.9500 . ?
C30 C34 1.530(7) . ?
C31 C32 1.532(7) . ?
C31 C33 1.537(8) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.525(8) . ?
C34 C35 1.533(7) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.507(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.521(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.520(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 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
N1 Tm1 N2 84.92(15) 3_666 3_666 ?
N1 Tm1 O1 83.65(14) 3_666 . ?
N2 Tm1 O1 110.94(14) 3_666 . ?
N1 Tm1 C11 111.98(17) 3_666 . ?
N2 Tm1 C11 154.79(16) 3_666 . ?
O1 Tm1 C11 90.11(15) . . ?
N1 Tm1 C10 141.28(17) 3_666 . ?
N2 Tm1 C10 133.65(16) 3_666 . ?
O1 Tm1 C10 84.26(14) . . ?
C11 Tm1 C10 31.54(17) . . ?
N1 Tm1 C12 97.11(16) 3_666 . ?
N2 Tm1 C12 132.80(15) 3_666 . ?
O1 Tm1 C12 116.16(15) . . ?
C11 Tm1 C12 30.92(16) . . ?
C10 Tm1 C12 56.66(17) . . ?
N1 Tm1 C2 61.69(15) 3_666 3_666 ?
N2 Tm1 C2 32.86(14) 3_666 3_666 ?
O1 Tm1 C2 125.42(14) . 3_666 ?
C11 Tm1 C2 140.06(16) . 3_666 ?
C10 Tm1 C2 148.49(15) . 3_666 ?
C12 Tm1 C2 109.25(15) . 3_666 ?
N1 Tm1 C3 108.62(15) 3_666 . ?
N2 Tm1 C3 102.51(15) 3_666 . ?
O1 Tm1 C3 145.36(15) . . ?
C11 Tm1 C3 55.26(16) . . ?
C10 Tm1 C3 65.74(15) . . ?
C12 Tm1 C3 32.31(15) . . ?
C2 Tm1 C3 87.94(14) 3_666 . ?
N1 Tm1 C1 31.90(15) 3_666 3_666 ?
N2 Tm1 C1 60.73(15) 3_666 3_666 ?
O1 Tm1 C1 111.14(13) . 3_666 ?
C11 Tm1 C1 125.53(16) . 3_666 ?
C10 Tm1 C1 154.98(15) . 3_666 ?
C12 Tm1 C1 98.35(15) . 3_666 ?
C2 Tm1 C1 31.28(15) 3_666 3_666 ?
C3 Tm1 C1 92.66(14) . 3_666 ?
N1 Tm1 C4 137.74(14) 3_666 . ?
N2 Tm1 C4 94.16(14) 3_666 . ?
O1 Tm1 C4 134.43(13) . . ?
C11 Tm1 C4 60.70(15) . . ?
C10 Tm1 C4 52.15(14) . . ?
C12 Tm1 C4 54.00(14) . . ?
C2 Tm1 C4 96.39(14) 3_666 . ?
C3 Tm1 C4 30.44(14) . . ?
C1 Tm1 C4 114.31(14) 3_666 . ?
N1 Tm1 C9 160.41(15) 3_666 . ?
N2 Tm1 C9 106.24(15) 3_666 . ?
O1 Tm1 C9 106.37(13) . . ?
C11 Tm1 C9 52.53(16) . . ?
C10 Tm1 C9 29.44(15) . . ?
C12 Tm1 C9 63.44(15) . . ?
C2 Tm1 C9 120.39(14) 3_666 . ?
C3 Tm1 C9 53.85(14) . . ?
C1 Tm1 C9 142.48(14) 3_666 . ?
C4 Tm1 C9 28.24(13) . . ?
N1 Tm1 Na1 52.85(11) 3_666 3_666 ?
N2 Tm1 Na1 98.98(11) 3_666 3_666 ?
O1 Tm1 Na1 124.42(10) . 3_666 ?
C11 Tm1 Na1 78.82(13) . 3_666 ?
C10 Tm1 Na1 107.68(12) . 3_666 ?
C12 Tm1 Na1 51.07(12) . 3_666 ?
C2 Tm1 Na1 66.53(11) 3_666 3_666 ?
C3 Tm1 Na1 55.89(11) . 3_666 ?
C1 Tm1 Na1 47.45(11) 3_666 3_666 ?
C4 Tm1 Na1 85.89(10) . 3_666 ?
C9 Tm1 Na1 108.60(11) . 3_666 ?
C5 Na1 C25 127.53(18) . 3_666 ?
C5 Na1 C6 31.48(16) . . ?
C25 Na1 C6 129.33(18) 3_666 . ?
C5 Na1 N2 101.63(17) . 3_666 ?
C25 Na1 N2 30.45(14) 3_666 3_666 ?
C6 Na1 N2 117.20(16) . 3_666 ?
C5 Na1 C1 31.44(15) . . ?
C25 Na1 C1 134.47(18) 3_666 . ?
C6 Na1 C1 58.33(15) . . ?
N2 Na1 C1 104.10(15) 3_666 . ?
C5 Na1 C26 119.25(18) . 3_666 ?
C25 Na1 C26 30.72(15) 3_666 3_666 ?
C6 Na1 C26 105.27(17) . 3_666 ?
N2 Na1 C26 52.68(14) 3_666 3_666 ?
C1 Na1 C26 144.80(18) . 3_666 ?
C5 Na1 C12 121.65(18) . 3_666 ?
C25 Na1 C12 76.47(16) 3_666 3_666 ?
C6 Na1 C12 148.85(17) . 3_666 ?
N2 Na1 C12 75.01(14) 3_666 3_666 ?
C1 Na1 C12 91.55(16) . 3_666 ?
C26 Na1 C12 104.48(16) 3_666 3_666 ?
C5 Na1 N1 55.86(14) . . ?
C25 Na1 N1 146.94(16) 3_666 . ?
C6 Na1 N1 72.73(14) . . ?
N2 Na1 N1 122.26(14) 3_666 . ?
C1 Na1 N1 28.88(13) . . ?
C26 Na1 N1 173.41(17) 3_666 . ?
C12 Na1 N1 76.67(14) 3_666 . ?
C5 Na1 C3 106.14(17) . 3_666 ?
C25 Na1 C3 65.75(15) 3_666 3_666 ?
C6 Na1 C3 137.58(17) . 3_666 ?
N2 Na1 C3 52.15(13) 3_666 3_666 ?
C1 Na1 C3 83.06(15) . 3_666 ?
C26 Na1 C3 96.44(15) 3_666 3_666 ?
C12 Na1 C3 28.09(13) 3_666 3_666 ?
N1 Na1 C3 81.54(13) . 3_666 ?
C5 Na1 Tm1 77.75(13) . 3_666 ?
C25 Na1 Tm1 110.96(13) 3_666 3_666 ?
C6 Na1 Tm1 104.26(12) . 3_666 ?
N2 Na1 Tm1 91.77(10) 3_666 3_666 ?
C1 Na1 Tm1 46.79(10) . 3_666 ?
C26 Na1 Tm1 141.55(13) 3_666 3_666 ?
C12 Na1 Tm1 44.91(11) 3_666 3_666 ?
N1 Na1 Tm1 36.37(8) . 3_666 ?
C3 Na1 Tm1 45.25(9) 3_666 3_666 ?
C5 Na1 Tm1 69.33(13) . . ?
C25 Na1 Tm1 60.26(12) 3_666 . ?
C6 Na1 Tm1 87.84(12) . . ?
N2 Na1 Tm1 32.33(9) 3_666 . ?
C1 Na1 Tm1 77.16(12) . . ?
C26 Na1 Tm1 70.92(12) 3_666 . ?
C12 Na1 Tm1 93.24(12) 3_666 . ?
N1 Na1 Tm1 102.59(10) . . ?
C3 Na1 Tm1 65.27(10) 3_666 . ?
Tm1 Na1 Tm1 86.20(5) 3_666 . ?
C37 O1 C40 109.5(4) . . ?
C37 O1 Tm1 120.9(3) . . ?
C40 O1 Tm1 129.1(3) . . ?
C13 N1 C1 117.1(4) . . ?
C13 N1 Tm1 148.8(3) . 3_666 ?
C1 N1 Tm1 94.1(3) . 3_666 ?
C13 N1 Na1 100.8(3) . . ?
C1 N1 Na1 67.1(3) . . ?
Tm1 N1 Na1 90.78(14) 3_666 . ?
C25 N2 C2 119.3(4) . . ?
C25 N2 Tm1 150.6(3) . 3_666 ?
C2 N2 Tm1 90.1(3) . 3_666 ?
C25 N2 Na1 70.9(3) . 3_666 ?
C2 N2 Na1 94.0(3) . 3_666 ?
Tm1 N2 Na1 106.90(16) 3_666 3_666 ?
N1 C1 C5 128.4(4) . . ?
N1 C1 C2 122.3(4) . . ?
C5 C1 C2 108.4(4) . . ?
N1 C1 Tm1 54.0(2) . 3_666 ?
C5 C1 Tm1 148.7(3) . 3_666 ?
C2 C1 Tm1 72.7(3) . 3_666 ?
N1 C1 Na1 84.0(3) . . ?
C5 C1 Na1 65.1(3) . . ?
C2 C1 Na1 115.2(3) . . ?
Tm1 C1 Na1 85.77(14) 3_666 . ?
C3 C2 N2 128.9(4) . . ?
C3 C2 C1 109.0(4) . . ?
N2 C2 C1 122.1(4) . . ?
C3 C2 Tm1 143.7(3) . 3_666 ?
N2 C2 Tm1 57.1(2) . 3_666 ?
C1 C2 Tm1 76.0(3) . 3_666 ?
C2 C3 C4 105.4(4) . . ?
C2 C3 C12 136.7(5) . . ?
C4 C3 C12 116.3(4) . . ?
C2 C3 Tm1 128.2(3) . . ?
C4 C3 Tm1 81.4(3) . . ?
C12 C3 Tm1 71.9(3) . . ?
C2 C3 Na1 78.9(3) . 3_666 ?
C4 C3 Na1 157.5(3) . 3_666 ?
C12 C3 Na1 67.3(3) . 3_666 ?
Tm1 C3 Na1 78.87(12) . 3_666 ?
C9 C4 C5 124.7(4) . . ?
C9 C4 C3 125.0(4) . . ?
C5 C4 C3 110.2(4) . . ?
C9 C4 Tm1 79.1(3) . . ?
C5 C4 Tm1 127.9(3) . . ?
C3 C4 Tm1 68.1(3) . . ?
C4 C5 C6 117.2(4) . . ?
C4 C5 C1 106.8(4) . . ?
C6 C5 C1 136.0(5) . . ?
C4 C5 Na1 108.6(3) . . ?
C6 C5 Na1 82.9(3) . . ?
C1 C5 Na1 83.5(3) . . ?
C7 C6 C5 118.4(5) . . ?
C7 C6 Na1 118.4(3) . . ?
C5 C6 Na1 65.6(3) . . ?
C7 C6 H6A 120.8 . . ?
C5 C6 H6A 120.8 . . ?
Na1 C6 H6A 86.4 . . ?
C6 C7 C8 123.3(5) . . ?
C6 C7 H7A 118.3 . . ?
C8 C7 H7A 118.3 . . ?
C7 C8 C9 120.5(5) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C8 C9 C4 115.8(5) . . ?
C8 C9 C10 128.7(5) . . ?
C4 C9 C10 115.4(5) . . ?
C8 C9 Tm1 131.8(3) . . ?
C4 C9 Tm1 72.7(3) . . ?
C10 C9 Tm1 63.3(3) . . ?
C11 C10 C9 119.0(5) . . ?
C11 C10 Tm1 73.6(3) . . ?
C9 C10 Tm1 87.2(3) . . ?
C11 C10 H10A 120.5 . . ?
C9 C10 H10A 120.5 . . ?
Tm1 C10 H10A 109.0 . . ?
C12 C11 C10 124.3(5) . . ?
C12 C11 Tm1 75.2(3) . . ?
C10 C11 Tm1 74.9(3) . . ?
C12 C11 H11A 117.8 . . ?
C10 C11 H11A 117.8 . . ?
Tm1 C11 H11A 123.5 . . ?
C11 C12 C3 117.2(5) . . ?
C11 C12 Tm1 73.9(3) . . ?
C3 C12 Tm1 75.8(3) . . ?
C11 C12 Na1 142.7(4) . 3_666 ?
C3 C12 Na1 84.6(3) . 3_666 ?
Tm1 C12 Na1 84.02(15) . 3_666 ?
C11 C12 H12A 121.4 . . ?
C3 C12 H12A 121.4 . . ?
Tm1 C12 H12A 120.2 . . ?
Na1 C12 H12A 47.7 3_666 . ?
C14 C13 N1 119.9(5) . . ?
C14 C13 C18 117.8(5) . . ?
N1 C13 C18 122.3(5) . . ?
C15 C14 C13 119.3(5) . . ?
C15 C14 C19 118.5(5) . . ?
C13 C14 C19 122.2(5) . . ?
C16 C15 C14 122.1(5) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C15 C16 C17 118.3(5) . . ?
C15 C16 H16A 120.8 . . ?
C17 C16 H16A 120.8 . . ?
C16 C17 C18 122.6(5) . . ?
C16 C17 H17A 118.7 . . ?
C18 C17 H17A 118.7 . . ?
C17 C18 C13 119.4(5) . . ?
C17 C18 C22 118.4(5) . . ?
C13 C18 C22 122.2(5) . . ?
C14 C19 C20 112.2(5) . . ?
C14 C19 C21 111.4(4) . . ?
C20 C19 C21 109.8(5) . . ?
C14 C19 H19A 107.8 . . ?
C20 C19 H19A 107.8 . . ?
C21 C19 H19A 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 112.0(4) . . ?
C18 C22 C23 110.4(4) . . ?
C24 C22 C23 110.4(4) . . ?
C18 C22 H22A 108.0 . . ?
C24 C22 H22A 108.0 . . ?
C23 C22 H22A 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C30 125.0(4) . . ?
N2 C25 C26 117.9(4) . . ?
C30 C25 C26 117.1(5) . . ?
N2 C25 Na1 78.7(3) . 3_666 ?
C30 C25 Na1 111.8(3) . 3_666 ?
C26 C25 Na1 79.8(3) . 3_666 ?
C27 C26 C25 119.9(5) . . ?
C27 C26 C31 120.8(5) . . ?
C25 C26 C31 119.0(4) . . ?
C27 C26 Na1 103.6(3) . 3_666 ?
C25 C26 Na1 69.5(3) . 3_666 ?
C31 C26 Na1 101.4(3) . 3_666 ?
C26 C27 C28 121.0(5) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
C29 C28 C27 118.8(5) . . ?
C29 C28 H28A 120.6 . . ?
C27 C28 H28A 120.6 . . ?
C28 C29 C30 121.9(5) . . ?
C28 C29 H29A 119.0 . . ?
C30 C29 H29A 119.0 . . ?
C29 C30 C25 119.1(5) . . ?
C29 C30 C34 118.0(5) . . ?
C25 C30 C34 121.9(5) . . ?
C26 C31 C32 114.7(5) . . ?
C26 C31 C33 108.8(4) . . ?
C32 C31 C33 108.6(4) . . ?
C26 C31 H31A 108.2 . . ?
C32 C31 H31A 108.2 . . ?
C33 C31 H31A 108.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C30 114.8(5) . . ?
C36 C34 C35 110.9(5) . . ?
C30 C34 C35 106.9(4) . . ?
C36 C34 H34A 108.0 . . ?
C30 C34 H34A 108.0 . . ?
C35 C34 H34A 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 C38 104.6(4) . . ?
O1 C37 H37A 110.8 . . ?
C38 C37 H37A 110.8 . . ?
O1 C37 H37B 110.8 . . ?
C38 C37 H37B 110.8 . . ?
H37A C37 H37B 108.9 . . ?
C37 C38 C39 101.5(5) . . ?
C37 C38 H38A 111.5 . . ?
C39 C38 H38A 111.5 . . ?
C37 C38 H38B 111.5 . . ?
C39 C38 H38B 111.5 . . ?
H38A C38 H38B 109.3 . . ?
C38 C39 C40 104.1(5) . . ?
C38 C39 H39A 110.9 . . ?
C40 C39 H39A 110.9 . . ?
C38 C39 H39B 110.9 . . ?
C40 C39 H39B 110.9 . . ?
H39A C39 H39B 109.0 . . ?
O1 C40 C39 104.8(5) . . ?
O1 C40 H40A 110.8 . . ?
C39 C40 H40A 110.8 . . ?
O1 C40 H40B 110.8 . . ?
C39 C40 H40B 110.8 . . ?
H40A C40 H40B 108.9 . . ?

_refine_diff_density_max         3.055
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.182



