# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_bbian3
_database_code_depnum_ccdc_archive 'CCDC 1957529'
loop_
_audit_author_name
_audit_author_address
'Ekaterina Kozlova'
;GA Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-10-04 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96.75 H127 B2 Br2 Li4 N4 O4'
_chemical_formula_weight         1619.22

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'
O O 0.0106 0.0060 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   13.2924(4)
_cell_length_b                   14.4434(3)
_cell_length_c                   24.8139(7)
_cell_angle_alpha                101.192(2)
_cell_angle_beta                 102.617(2)
_cell_angle_gamma                91.829(2)
_cell_volume                     4546.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10288
_cell_measurement_theta_min      3.3300
_cell_measurement_theta_max      25.1560

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             1719
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.435
_exptl_crystal_size_min          0.330
_exptl_absorpt_coefficient_mu    0.942
_shelx_estimated_absorpt_T_min   0.558
_shelx_estimated_absorpt_T_max   0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83913
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
SCALE3 ABSPACK, CrysAlisPro, Agilent Technologies (2012) 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73871
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.038
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17853
_reflns_number_gt                11573
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2003)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2003)'
_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)+(0.0684P)²+0.8144P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         17853
_refine_ls_number_parameters     1209
_refine_ls_number_restraints     278
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1456
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.020
_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
B1A B 0.8477(3) 0.0789(3) 0.17142(14) 0.0315(8) Uani 1 1 d . . . . .
Br1A Br 0.99172(2) 0.09251(3) 0.21143(2) 0.04620(12) Uani 1 1 d . . . . .
N1A N 0.79434(17) 0.15200(17) 0.14973(9) 0.0261(5) Uani 1 1 d . . . . .
N2A N 0.78086(17) -0.00400(17) 0.16116(9) 0.0249(5) Uani 1 1 d . . . . .
C1A C 0.6909(2) 0.1127(2) 0.12515(11) 0.0240(6) Uani 1 1 d . . . . .
C2A C 0.6831(2) 0.0192(2) 0.13274(11) 0.0223(6) Uani 1 1 d . . . . .
C3A C 0.5818(2) -0.02210(19) 0.11041(11) 0.0199(6) Uani 1 1 d . . . . .
C4A C 0.5277(2) 0.05258(19) 0.08798(11) 0.0211(6) Uani 1 1 d . . . . .
C5A C 0.5952(2) 0.13741(19) 0.09734(11) 0.0227(6) Uani 1 1 d . . . . .
C6A C 0.5518(2) 0.2173(2) 0.07612(12) 0.0278(7) Uani 1 1 d . . . . .
H6AA H 0.5933 0.2746 0.0812 0.033 Uiso 1 1 calc R U . . .
C7A C 0.4491(2) 0.2087(2) 0.04831(12) 0.0280(7) Uani 1 1 d . . . . .
H7AA H 0.4209 0.2612 0.0341 0.034 Uiso 1 1 calc R U . . .
C8A C 0.3824(2) 0.1241(2) 0.03978(12) 0.0266(6) Uani 1 1 d . . . . .
H8AA H 0.3118 0.1220 0.0209 0.032 Uiso 1 1 calc R U . . .
C9A C 0.4226(2) 0.0425(2) 0.05992(11) 0.0223(6) Uani 1 1 d . . . . .
C10A C 0.3691(2) -0.04700(19) 0.05490(11) 0.0240(6) Uani 1 1 d . . . . .
H10A H 0.2994 -0.0595 0.0340 0.029 Uiso 1 1 calc R U . . .
C11A C 0.4197(2) -0.1179(2) 0.08117(11) 0.0234(6) Uani 1 1 d . . . . .
H11A H 0.3800 -0.1742 0.0805 0.028 Uiso 1 1 calc R U . . .
C12A C 0.5227(2) -0.10890(19) 0.10738(11) 0.0238(6) Uani 1 1 d . . . . .
H12A H 0.5542 -0.1587 0.1231 0.029 Uiso 1 1 calc R U . . .
C13A C 0.8298(2) 0.2476(2) 0.15266(13) 0.0321(7) Uani 1 1 d . . . . .
C14A C 0.8590(2) 0.2720(2) 0.10583(13) 0.0318(7) Uani 1 1 d . . . . .
C15A C 0.8996(3) 0.3640(2) 0.11141(15) 0.0456(9) Uani 1 1 d . . . . .
H15A H 0.9204 0.3820 0.0804 0.055 Uiso 1 1 calc R U . . .
C16A C 0.9104(3) 0.4300(3) 0.16122(16) 0.0554(10) Uani 1 1 d . . . . .
H16A H 0.9396 0.4923 0.1646 0.066 Uiso 1 1 calc R U . . .
C17A C 0.8789(3) 0.4050(3) 0.20552(16) 0.0608(11) Uani 1 1 d . . . . .
H17A H 0.8860 0.4510 0.2394 0.073 Uiso 1 1 calc R U . . .
C18A C 0.8368(3) 0.3143(2) 0.20269(14) 0.0468(9) Uani 1 1 d . . . . .
C19A C 0.8461(2) 0.1994(2) 0.05127(13) 0.0346(7) Uani 1 1 d . . . . .
H19A H 0.7826 0.1571 0.0472 0.042 Uiso 1 1 calc R U . . .
C20A C 0.9375(3) 0.1376(3) 0.05320(15) 0.0529(10) Uani 1 1 d . . . . .
H20A H 0.9266 0.0905 0.0178 0.079 Uiso 1 1 calc R U . . .
H20B H 0.9433 0.1053 0.0849 0.079 Uiso 1 1 calc R U . . .
H20C H 1.0013 0.1774 0.0581 0.079 Uiso 1 1 calc R U . . .
C21A C 0.8313(3) 0.2432(2) -0.00096(13) 0.0381(8) Uani 1 1 d . . . . .
H21A H 0.8165 0.1928 -0.0350 0.057 Uiso 1 1 calc R U . . .
H21B H 0.8946 0.2813 0.0004 0.057 Uiso 1 1 calc R U . . .
H21C H 0.7734 0.2837 -0.0018 0.057 Uiso 1 1 calc R U . . .
C22A C 0.7986(4) 0.2914(3) 0.25180(16) 0.0702(13) Uani 1 1 d . . . . .
H22A H 0.7661 0.2250 0.2405 0.084 Uiso 1 1 calc R U . . .
C23A C 0.8873(4) 0.2968(3) 0.30330(18) 0.0884(16) Uani 1 1 d . . . . .
H23A H 0.8610 0.2762 0.3334 0.133 Uiso 1 1 calc R U . . .
H23B H 0.9176 0.3622 0.3166 0.133 Uiso 1 1 calc R U . . .
H23C H 0.9401 0.2555 0.2930 0.133 Uiso 1 1 calc R U . . .
C24A C 0.7161(4) 0.3573(4) 0.2667(2) 0.0964(18) Uani 1 1 d . . . . .
H24A H 0.6880 0.3375 0.2964 0.145 Uiso 1 1 calc R U . . .
H24B H 0.6603 0.3542 0.2331 0.145 Uiso 1 1 calc R U . . .
H24C H 0.7473 0.4224 0.2801 0.145 Uiso 1 1 calc R U . . .
C25A C 0.7967(2) -0.0922(2) 0.17836(12) 0.0275(7) Uani 1 1 d . . . . .
C26A C 0.8407(2) -0.1635(2) 0.14600(13) 0.0345(7) Uani 1 1 d . . . . .
C27A C 0.8575(3) -0.2473(3) 0.16506(15) 0.0431(8) Uani 1 1 d . . . . .
H27A H 0.8893 -0.2958 0.1445 0.052 Uiso 1 1 calc R U . . .
C28A C 0.8292(3) -0.2615(3) 0.21302(15) 0.0481(9) Uani 1 1 d . . . . .
H28A H 0.8417 -0.3192 0.2254 0.058 Uiso 1 1 calc R U . . .
C29A C 0.7828(3) -0.1925(3) 0.24321(15) 0.0442(9) Uani 1 1 d . . . . .
H29A H 0.7621 -0.2035 0.2759 0.053 Uiso 1 1 calc R U . . .
C30A C 0.7658(2) -0.1069(2) 0.22670(13) 0.0344(7) Uani 1 1 d . . . . .
C31A C 0.8699(3) -0.1509(2) 0.09175(13) 0.0404(8) Uani 1 1 d . . . . .
H31A H 0.8413 -0.0915 0.0819 0.049 Uiso 1 1 calc R U . . .
C32A C 0.9873(3) -0.1402(3) 0.09954(17) 0.0664(12) Uani 1 1 d . . . . .
H32A H 1.0168 -0.0893 0.1322 0.100 Uiso 1 1 calc R U . . .
H32B H 1.0040 -0.1246 0.0656 0.100 Uiso 1 1 calc R U . . .
H32C H 1.0164 -0.1997 0.1058 0.100 Uiso 1 1 calc R U . . .
C33A C 0.8242(3) -0.2329(3) 0.04257(15) 0.0523(10) Uani 1 1 d . . . . .
H33A H 0.7496 -0.2425 0.0393 0.078 Uiso 1 1 calc R U . . .
H33B H 0.8571 -0.2907 0.0493 0.078 Uiso 1 1 calc R U . . .
H33C H 0.8367 -0.2183 0.0075 0.078 Uiso 1 1 calc R U . . .
C34A C 0.7177(3) -0.0295(3) 0.26114(13) 0.0414(8) Uani 1 1 d . . . . .
H34A H 0.6933 0.0164 0.2366 0.050 Uiso 1 1 calc R U . . .
C35A C 0.6242(3) -0.0664(3) 0.27910(16) 0.0493(9) Uani 1 1 d . . . . .
H35A H 0.5949 -0.0133 0.3000 0.074 Uiso 1 1 calc R U . . .
H35B H 0.6455 -0.1117 0.3033 0.074 Uiso 1 1 calc R U . . .
H35C H 0.5720 -0.0978 0.2456 0.074 Uiso 1 1 calc R U . . .
C36A C 0.7964(3) 0.0252(3) 0.31298(18) 0.0745(14) Uani 1 1 d . . . . .
H36A H 0.7621 0.0734 0.3345 0.112 Uiso 1 1 calc R U . . .
H36B H 0.8520 0.0559 0.3009 0.112 Uiso 1 1 calc R U . . .
H36C H 0.8256 -0.0186 0.3368 0.112 Uiso 1 1 calc R U . . .
Li1A Li 0.5073(4) 0.1032(4) -0.0112(2) 0.0338(12) Uani 1 1 d . . . . .
Li2A Li 0.3977(6) 0.1967(4) 0.1308(2) 0.0518(16) Uani 1 1 d . . . . .
O1SA O 0.35942(17) 0.11822(16) 0.18026(9) 0.0390(5) Uani 1 1 d . . . . .
C1SA C 0.4404(3) 0.0858(3) 0.21886(14) 0.0459(9) Uani 1 1 d . . . . .
H1SB H 0.4630 0.0256 0.2003 0.055 Uiso 1 1 calc R U . . .
H1SC H 0.4155 0.0748 0.2521 0.055 Uiso 1 1 calc R U . . .
C2SA C 0.5285(3) 0.1608(3) 0.23685(15) 0.0565(10) Uani 1 1 d . . . . .
H2SB H 0.5826 0.1433 0.2660 0.085 Uiso 1 1 calc R U . . .
H2SC H 0.5037 0.2214 0.2520 0.085 Uiso 1 1 calc R U . . .
H2SD H 0.5568 0.1667 0.2043 0.085 Uiso 1 1 calc R U . . .
C3SA C 0.2688(3) 0.0520(3) 0.16415(15) 0.0487(9) Uani 1 1 d . . . . .
H3SB H 0.2414 0.0480 0.1977 0.058 Uiso 1 1 calc R U . . .
H3SC H 0.2874 -0.0117 0.1483 0.058 Uiso 1 1 calc R U . . .
C4SA C 0.1884(3) 0.0847(3) 0.12112(17) 0.0575(11) Uani 1 1 d . . . . .
H4SA H 0.1269 0.0399 0.1100 0.086 Uiso 1 1 calc R U . . .
H4SB H 0.2158 0.0882 0.0879 0.086 Uiso 1 1 calc R U . . .
H4SC H 0.1697 0.1475 0.1372 0.086 Uiso 1 1 calc R U . . .
O2SA O 0.3587(8) 0.3268(8) 0.1576(5) 0.030(3) Uani 0.3333 1 d D U P A 1
C5SA C 0.4021(12) 0.4120(10) 0.1456(8) 0.077(5) Uani 0.3333 1 d D U P A 1
H5SB H 0.3657 0.4667 0.1603 0.092 Uiso 0.3333 1 calc R U P A 1
H5SC H 0.3902 0.4056 0.1042 0.092 Uiso 0.3333 1 calc R U P A 1
C6SA C 0.5167(12) 0.4311(13) 0.1715(8) 0.106(6) Uani 0.3333 1 d D U P A 1
H6SB H 0.5423 0.4891 0.1622 0.159 Uiso 0.3333 1 calc R U P A 1
H6SC H 0.5288 0.4388 0.2126 0.159 Uiso 0.3333 1 calc R U P A 1
H6SD H 0.5533 0.3778 0.1565 0.159 Uiso 0.3333 1 calc R U P A 1
C7SA C 0.3062(10) 0.3505(14) 0.2031(5) 0.035(4) Uani 0.3333 1 d D U P A 1
H7SB H 0.3443 0.4059 0.2310 0.043 Uiso 0.3333 1 calc R U P A 1
H7SC H 0.3061 0.2967 0.2225 0.043 Uiso 0.3333 1 calc R U P A 1
C8SA C 0.1961(11) 0.3731(12) 0.1821(7) 0.061(4) Uani 0.3333 1 d D U P A 1
H8SB H 0.1631 0.3888 0.2141 0.092 Uiso 0.3333 1 calc R U P A 1
H8SC H 0.1960 0.4271 0.1636 0.092 Uiso 0.3333 1 calc R U P A 1
H8SD H 0.1578 0.3180 0.1551 0.092 Uiso 0.3333 1 calc R U P A 1
O2SQ O 0.3210(7) 0.3090(7) 0.1518(4) 0.038(3) Uani 0.3333 1 d D U P A 2
C5SQ C 0.3277(10) 0.3868(8) 0.1237(6) 0.071(4) Uani 0.3333 1 d D U P A 2
H5SD H 0.2766 0.4323 0.1328 0.086 Uiso 0.3333 1 calc R U P A 2
H5SE H 0.3104 0.3626 0.0823 0.086 Uiso 0.3333 1 calc R U P A 2
C6SQ C 0.4348(11) 0.4373(14) 0.1414(9) 0.081(5) Uani 0.3333 1 d D U P A 2
H6SE H 0.4369 0.4896 0.1216 0.121 Uiso 0.3333 1 calc R U P A 2
H6SF H 0.4516 0.4623 0.1822 0.121 Uiso 0.3333 1 calc R U P A 2
H6SG H 0.4853 0.3927 0.1318 0.121 Uiso 0.3333 1 calc R U P A 2
C7SQ C 0.2919(11) 0.3307(14) 0.2055(5) 0.058(6) Uani 0.3333 1 d D U P A 2
H7SD H 0.3336 0.3883 0.2289 0.070 Uiso 0.3333 1 calc R U P A 2
H7SG H 0.3086 0.2780 0.2253 0.070 Uiso 0.3333 1 calc R U P A 2
C8SQ C 0.1787(10) 0.3463(11) 0.2000(7) 0.071(4) Uani 0.3333 1 d D U P A 2
H8SE H 0.1639 0.3606 0.2376 0.107 Uiso 0.3333 1 calc R U P A 2
H8SF H 0.1618 0.3994 0.1812 0.107 Uiso 0.3333 1 calc R U P A 2
H8SG H 0.1368 0.2890 0.1776 0.107 Uiso 0.3333 1 calc R U P A 2
O2SW O 0.3999(7) 0.3282(7) 0.1689(4) 0.045(3) Uani 0.3333 1 d D U P A 3
C5SW C 0.4526(10) 0.4116(8) 0.1598(5) 0.048(3) Uani 0.3333 1 d D U P A 3
H5SF H 0.5165 0.3943 0.1472 0.057 Uiso 0.3333 1 calc R U P A 3
H5SG H 0.4720 0.4594 0.1955 0.057 Uiso 0.3333 1 calc R U P A 3
C6SW C 0.3817(11) 0.4522(11) 0.1155(6) 0.082(5) Uani 0.3333 1 d D U P A 3
H6SH H 0.4169 0.5085 0.1092 0.124 Uiso 0.3333 1 calc R U P A 3
H6SI H 0.3632 0.4048 0.0801 0.124 Uiso 0.3333 1 calc R U P A 3
H6SJ H 0.3188 0.4697 0.1282 0.124 Uiso 0.3333 1 calc R U P A 3
C7SW C 0.3452(11) 0.3533(13) 0.2132(6) 0.065(5) Uani 0.3333 1 d D U P A 3
H7SE H 0.3884 0.4027 0.2435 0.078 Uiso 0.3333 1 calc R U P A 3
H7SF H 0.3364 0.2970 0.2295 0.078 Uiso 0.3333 1 calc R U P A 3
C8SW C 0.2400(11) 0.3893(13) 0.1951(8) 0.085(5) Uani 0.3333 1 d D U P A 3
H8SH H 0.2086 0.4046 0.2277 0.127 Uiso 0.3333 1 calc R U P A 3
H8SI H 0.2477 0.4463 0.1800 0.127 Uiso 0.3333 1 calc R U P A 3
H8SJ H 0.1956 0.3404 0.1659 0.127 Uiso 0.3333 1 calc R U P A 3
B1B B 1.3101(3) -0.3462(2) 0.38096(15) 0.0317(8) Uani 1 1 d . . . . .
Br1B Br 1.28401(4) -0.48085(2) 0.35069(2) 0.05687(14) Uani 1 1 d . . . . .
N1B N 1.28035(18) -0.29733(16) 0.42974(10) 0.0267(5) Uani 1 1 d . . . . .
N2B N 1.36165(19) -0.28183(16) 0.35768(9) 0.0269(5) Uani 1 1 d . . . . .
C1B C 1.3136(2) -0.20018(19) 0.43599(11) 0.0214(6) Uani 1 1 d . . . . .
C2B C 1.3619(2) -0.19150(19) 0.39251(11) 0.0228(6) Uani 1 1 d . . . . .
C3B C 1.3916(2) -0.09707(19) 0.39521(11) 0.0218(6) Uani 1 1 d . . . . .
C4B C 1.3597(2) -0.04767(19) 0.44433(11) 0.0210(6) Uani 1 1 d . . . . .
C5B C 1.3105(2) -0.11189(19) 0.47049(11) 0.0211(6) Uani 1 1 d . . . . .
C6B C 1.2731(2) -0.0712(2) 0.51978(11) 0.0248(6) Uani 1 1 d . . . . .
H6BA H 1.2419 -0.1106 0.5391 0.030 Uiso 1 1 calc R U . . .
C7B C 1.2836(2) 0.0247(2) 0.53811(12) 0.0275(7) Uani 1 1 d . . . . .
H7BA H 1.2577 0.0509 0.5701 0.033 Uiso 1 1 calc R U . . .
C8B C 1.3316(2) 0.0884(2) 0.51157(12) 0.0278(7) Uani 1 1 d . . . . .
H8BA H 1.3365 0.1548 0.5259 0.033 Uiso 1 1 calc R U . . .
C9B C 1.3721(2) 0.05102(19) 0.46325(11) 0.0234(6) Uani 1 1 d . . . . .
C10B C 1.4170(2) 0.1035(2) 0.42998(12) 0.0269(6) Uani 1 1 d . . . . .
H10B H 1.4285 0.1704 0.4411 0.032 Uiso 1 1 calc R U . . .
C11B C 1.4446(2) 0.0549(2) 0.37967(12) 0.0278(7) Uani 1 1 d . . . . .
H11B H 1.4711 0.0918 0.3574 0.033 Uiso 1 1 calc R U . . .
C12B C 1.4350(2) -0.0414(2) 0.36198(12) 0.0249(6) Uani 1 1 d . . . . .
H12B H 1.4560 -0.0707 0.3290 0.030 Uiso 1 1 calc R U . . .
C13B C 1.2197(2) -0.32940(19) 0.46480(12) 0.0269(7) Uani 1 1 d . . . . .
C14B C 1.2674(2) -0.3377(2) 0.51922(12) 0.0268(7) Uani 1 1 d . . . . .
C15B C 1.2070(2) -0.3689(2) 0.55286(13) 0.0342(7) Uani 1 1 d . . . . .
H15B H 1.2382 -0.3745 0.5903 0.041 Uiso 1 1 calc R U . . .
C16B C 1.1024(3) -0.3916(3) 0.53198(15) 0.0458(9) Uani 1 1 d . . . . .
H16B H 1.0621 -0.4137 0.5549 0.055 Uiso 1 1 calc R U . . .
C17B C 1.0561(3) -0.3825(3) 0.47846(15) 0.0478(9) Uani 1 1 d . . . . .
H17B H 0.9840 -0.3986 0.4648 0.057 Uiso 1 1 calc R U . . .
C18B C 1.1126(2) -0.3500(2) 0.44343(13) 0.0361(8) Uani 1 1 d . . . . .
C19B C 1.3834(2) -0.3152(2) 0.54102(12) 0.0306(7) Uani 1 1 d . . . . .
H19B H 1.4034 -0.2597 0.5260 0.037 Uiso 1 1 calc R U . . .
C20B C 1.4414(3) -0.3976(3) 0.51874(16) 0.0512(9) Uani 1 1 d . . . . .
H20D H 1.5158 -0.3790 0.5290 0.077 Uiso 1 1 calc R U . . .
H20E H 1.4181 -0.4153 0.4776 0.077 Uiso 1 1 calc R U . . .
H20F H 1.4279 -0.4517 0.5353 0.077 Uiso 1 1 calc R U . . .
C21B C 1.4179(3) -0.2887(2) 0.60564(13) 0.0385(8) Uani 1 1 d . . . . .
H21D H 1.3799 -0.2359 0.6199 0.058 Uiso 1 1 calc R U . . .
H21E H 1.4922 -0.2699 0.6167 0.058 Uiso 1 1 calc R U . . .
H21F H 1.4036 -0.3434 0.6216 0.058 Uiso 1 1 calc R U . . .
C22B C 1.0564(3) -0.3339(3) 0.38614(15) 0.0481(9) Uani 1 1 d . . . . .
H22B H 1.1092 -0.3122 0.3672 0.058 Uiso 1 1 calc R U . . .
C23B C 0.9986(4) -0.4245(3) 0.34840(18) 0.0782(14) Uani 1 1 d . . . . .
H23D H 0.9667 -0.4121 0.3112 0.117 Uiso 1 1 calc R U . . .
H23E H 0.9447 -0.4461 0.3655 0.117 Uiso 1 1 calc R U . . .
H23F H 1.0472 -0.4736 0.3442 0.117 Uiso 1 1 calc R U . . .
C24B C 0.9819(3) -0.2563(3) 0.39266(18) 0.0670(12) Uani 1 1 d . . . . .
H24D H 0.9481 -0.2458 0.3553 0.100 Uiso 1 1 calc R U . . .
H24E H 1.0204 -0.1976 0.4154 0.100 Uiso 1 1 calc R U . . .
H24F H 0.9295 -0.2758 0.4114 0.100 Uiso 1 1 calc R U . . .
C25B C 1.4012(3) -0.2954(2) 0.30765(13) 0.0362(8) Uani 1 1 d . . . . .
C26B C 1.5017(3) -0.3252(2) 0.30951(16) 0.0460(9) Uani 1 1 d . . . . .
C27B C 1.5363(4) -0.3381(3) 0.25953(19) 0.0641(13) Uani 1 1 d . . . . .
H27B H 1.6028 -0.3599 0.2592 0.077 Uiso 1 1 calc R U . . .
C28B C 1.4760(5) -0.3200(3) 0.21098(19) 0.0779(16) Uani 1 1 d . . . . .
H28B H 1.5015 -0.3293 0.1776 0.093 Uiso 1 1 calc R U . . .
C29B C 1.3800(4) -0.2887(3) 0.20989(16) 0.0702(13) Uani 1 1 d . . . . .
H29B H 1.3402 -0.2754 0.1759 0.084 Uiso 1 1 calc R U . . .
C30B C 1.3390(3) -0.2759(2) 0.25816(14) 0.0504(10) Uani 1 1 d . . . . .
C31B C 1.5712(3) -0.3426(2) 0.36275(17) 0.0496(10) Uani 1 1 d . . . . .
H31B H 1.5391 -0.3177 0.3950 0.060 Uiso 1 1 calc R U . . .
C32B C 1.5818(4) -0.4491(3) 0.3600(2) 0.0857(16) Uani 1 1 d . . . . .
H32D H 1.6269 -0.4584 0.3952 0.129 Uiso 1 1 calc R U . . .
H32E H 1.6119 -0.4753 0.3282 0.129 Uiso 1 1 calc R U . . .
H32F H 1.5135 -0.4815 0.3550 0.129 Uiso 1 1 calc R U . . .
C33B C 1.6791(3) -0.2913(3) 0.37451(19) 0.0606(11) Uani 1 1 d . . . . .
H33D H 1.7191 -0.2981 0.4115 0.091 Uiso 1 1 calc R U . . .
H33E H 1.6724 -0.2240 0.3743 0.091 Uiso 1 1 calc R U . . .
H33F H 1.7147 -0.3190 0.3453 0.091 Uiso 1 1 calc R U . . .
C34B C 1.2331(4) -0.2424(3) 0.25678(16) 0.0614(11) Uani 1 1 d . . . . .
H34B H 1.2301 -0.2148 0.2966 0.074 Uiso 1 1 calc R U . . .
C35B C 1.2116(5) -0.1638(4) 0.2229(2) 0.113(2) Uani 1 1 d . . . . .
H35D H 1.1449 -0.1394 0.2263 0.169 Uiso 1 1 calc R U . . .
H35E H 1.2099 -0.1896 0.1831 0.169 Uiso 1 1 calc R U . . .
H35F H 1.2665 -0.1124 0.2378 0.169 Uiso 1 1 calc R U . . .
C36B C 1.1509(4) -0.3249(4) 0.2348(2) 0.0875(15) Uani 1 1 d . . . . .
H36D H 1.0831 -0.3025 0.2379 0.131 Uiso 1 1 calc R U . . .
H36E H 1.1670 -0.3737 0.2573 0.131 Uiso 1 1 calc R U . . .
H36F H 1.1494 -0.3517 0.1952 0.131 Uiso 1 1 calc R U . . .
Li1B Li 1.4479(4) -0.0094(4) 0.5503(2) 0.0354(12) Uani 1 1 d . . . . .
Li2B Li 1.2404(4) 0.1285(4) 0.4274(3) 0.0461(14) Uani 1 1 d . . . . .
O1SB O 1.2197(2) 0.24991(18) 0.40783(11) 0.0630(7) Uani 1 1 d D . . . .
C1SB C 1.1647(5) 0.2466(5) 0.3500(2) 0.054(2) Uani 0.582(11) 1 d D U P B 1
H1SD H 1.1377 0.3086 0.3459 0.065 Uiso 0.582(11) 1 calc R U P B 1
H1SE H 1.1059 0.1977 0.3386 0.065 Uiso 0.582(11) 1 calc R U P B 1
C2SB C 1.2417(6) 0.2228(8) 0.3142(3) 0.073(3) Uani 0.582(11) 1 d D U P B 1
H2SE H 1.2082 0.2197 0.2746 0.109 Uiso 0.582(11) 1 calc R U P B 1
H2SF H 1.2994 0.2718 0.3261 0.109 Uiso 0.582(11) 1 calc R U P B 1
H2SG H 1.2677 0.1614 0.3187 0.109 Uiso 0.582(11) 1 calc R U P B 1
C1SR C 1.2289(12) 0.2656(6) 0.3527(3) 0.074(4) Uiso 0.418(11) 1 d D . P B 2
H1SF H 1.2935 0.3052 0.3569 0.089 Uiso 0.418(11) 1 calc R U P B 2
H1SG H 1.1700 0.2999 0.3368 0.089 Uiso 0.418(11) 1 calc R U P B 2
C2SR C 1.2302(7) 0.1726(6) 0.3128(4) 0.042(3) Uiso 0.418(11) 1 d D . P B 2
H2SH H 1.2364 0.1844 0.2761 0.063 Uiso 0.418(11) 1 calc R U P B 2
H2SI H 1.2892 0.1391 0.3283 0.063 Uiso 0.418(11) 1 calc R U P B 2
H2SJ H 1.1658 0.1338 0.3083 0.063 Uiso 0.418(11) 1 calc R U P B 2
C3SB C 1.2638(4) 0.3357(4) 0.4476(2) 0.049(2) Uani 0.591(8) 1 d D U P B 1
H3SD H 1.3100 0.3714 0.4312 0.059 Uiso 0.591(8) 1 calc R U P B 1
H3SE H 1.3052 0.3200 0.4824 0.059 Uiso 0.591(8) 1 calc R U P B 1
C4SB C 1.1793(6) 0.3948(6) 0.4613(4) 0.083(3) Uani 0.591(8) 1 d D U P B 1
H4SD H 1.2093 0.4531 0.4883 0.125 Uiso 0.591(8) 1 calc R U P B 1
H4SE H 1.1389 0.4108 0.4268 0.125 Uiso 0.591(8) 1 calc R U P B 1
H4SF H 1.1342 0.3595 0.4779 0.125 Uiso 0.591(8) 1 calc R U P B 1
C3SR C 1.1904(10) 0.3421(6) 0.4323(4) 0.082(4) Uani 0.409(8) 1 d D U P B 2
H3SF H 1.1144 0.3428 0.4264 0.098 Uiso 0.409(8) 1 calc R U P B 2
H3SG H 1.2167 0.3925 0.4158 0.098 Uiso 0.409(8) 1 calc R U P B 2
C4SR C 1.2411(8) 0.3544(8) 0.4938(4) 0.064(3) Uani 0.409(8) 1 d D U P B 2
H4SG H 1.2257 0.4155 0.5142 0.096 Uiso 0.409(8) 1 calc R U P B 2
H4SH H 1.2146 0.3032 0.5089 0.096 Uiso 0.409(8) 1 calc R U P B 2
H4SI H 1.3161 0.3526 0.4984 0.096 Uiso 0.409(8) 1 calc R U P B 2
O2SB O 1.1156(2) 0.0415(3) 0.39282(14) 0.0444(10) Uani 0.751(5) 1 d D U P C 1
C5SB C 1.0474(4) 0.0310(4) 0.4297(2) 0.0538(15) Uani 0.751(5) 1 d D U P C 1
H5SH H 1.0822 -0.0003 0.4601 0.065 Uiso 0.751(5) 1 calc R U P C 1
H5SI H 0.9839 -0.0086 0.4081 0.065 Uiso 0.751(5) 1 calc R U P C 1
C6SB C 1.0203(7) 0.1281(5) 0.4548(4) 0.094(2) Uani 0.751(5) 1 d D U P C 1
H6SK H 0.9740 0.1223 0.4800 0.142 Uiso 0.751(5) 1 calc R U P C 1
H6SL H 1.0835 0.1667 0.4762 0.142 Uiso 0.751(5) 1 calc R U P C 1
H6SM H 0.9856 0.1584 0.4244 0.142 Uiso 0.751(5) 1 calc R U P C 1
C7SB C 1.1288(5) -0.0491(5) 0.3589(3) 0.043(2) Uani 0.751(5) 1 d D U P C 1
H7SH H 1.1421 -0.0954 0.3838 0.051 Uiso 0.751(5) 1 calc R U P C 1
H7SI H 1.1907 -0.0423 0.3436 0.051 Uiso 0.751(5) 1 calc R U P C 1
C8SB C 1.0395(4) -0.0881(4) 0.3112(2) 0.0734(19) Uani 0.751(5) 1 d D U P C 1
H8SK H 1.0551 -0.1491 0.2908 0.110 Uiso 0.751(5) 1 calc R U P C 1
H8SL H 0.9779 -0.0971 0.3259 0.110 Uiso 0.751(5) 1 calc R U P C 1
H8SM H 1.0266 -0.0439 0.2856 0.110 Uiso 0.751(5) 1 calc R U P C 1
O2SR O 1.1118(9) 0.0858(7) 0.4225(5) 0.058(4) Uani 0.249(5) 1 d D U P C 2
C5SR C 1.0689(11) 0.1273(13) 0.4704(5) 0.054(5) Uani 0.249(5) 1 d D U P C 2
H5SJ H 1.1153 0.1816 0.4946 0.065 Uiso 0.249(5) 1 calc R U P C 2
H5SK H 1.0616 0.0797 0.4934 0.065 Uiso 0.249(5) 1 calc R U P C 2
C6SR C 0.9645(11) 0.1600(13) 0.4472(8) 0.067(5) Uani 0.249(5) 1 d D U P C 2
H6SN H 0.9339 0.1882 0.4785 0.100 Uiso 0.249(5) 1 calc R U P C 2
H6SO H 0.9726 0.2072 0.4247 0.100 Uiso 0.249(5) 1 calc R U P C 2
H6SP H 0.9191 0.1058 0.4235 0.100 Uiso 0.249(5) 1 calc R U P C 2
C7SR C 1.0840(13) -0.0149(8) 0.4034(7) 0.051(4) Uani 0.249(5) 1 d D U P C 2
H7SJ H 1.0082 -0.0289 0.3957 0.062 Uiso 0.249(5) 1 calc R U P C 2
H7SK H 1.1183 -0.0505 0.4316 0.062 Uiso 0.249(5) 1 calc R U P C 2
C8SR C 1.123(3) -0.039(2) 0.3498(10) 0.099(16) Uani 0.249(5) 1 d D U P C 2
H8SN H 1.1075 -0.1064 0.3333 0.148 Uiso 0.249(5) 1 calc R U P C 2
H8SO H 1.0886 -0.0018 0.3228 0.148 Uiso 0.249(5) 1 calc R U P C 2
H8SP H 1.1978 -0.0232 0.3585 0.148 Uiso 0.249(5) 1 calc R U P C 2
C1S C 1.1930(5) 0.5207(4) 0.0330(3) 0.0735(17) Uani 0.75 1 d D U P . .
H1SA H 1.2655 0.5205 0.0364 0.088 Uiso 0.75 1 calc R U P . .
C2S C 1.1529(4) 0.5609(4) 0.0778(2) 0.0677(16) Uani 0.75 1 d D U P . .
H2SA H 1.1975 0.5886 0.1132 0.081 Uiso 0.75 1 calc R U P . .
C3S C 1.0486(4) 0.5607(4) 0.0711(2) 0.0711(16) Uani 0.75 1 d D U P . .
H3SA H 1.0211 0.5884 0.1021 0.085 Uiso 0.75 1 calc R U P . .
C4S C 0.9802(4) 0.5205(3) 0.0192(2) 0.0528(13) Uani 0.75 1 d D U P . .
C5S C 0.8745(4) 0.5187(4) 0.0161(3) 0.0708(16) Uani 0.75 1 d D U P . .
H5SA H 0.8495 0.5450 0.0484 0.085 Uiso 0.75 1 calc R U P . .
C6S C 0.5999(3) 0.6249(3) 0.08082(19) 0.0571(11) Uani 1 1 d . U . . .
H6SA H 0.6255 0.6816 0.1077 0.068 Uiso 1 1 calc R U . . .
C7S C 0.6533(3) 0.5428(3) 0.08290(19) 0.0607(11) Uani 1 1 d . U . . .
H7SA H 0.7137 0.5433 0.1117 0.073 Uiso 1 1 calc R U . . .
C8S C 0.6172(3) 0.4614(3) 0.04278(19) 0.0580(11) Uani 1 1 d . U . . .
H8SA H 0.6543 0.4064 0.0439 0.070 Uiso 1 1 calc R U . . .
C9S C 0.5269(3) 0.4579(2) 0.00030(16) 0.0462(9) Uani 1 1 d . U . . .
C10S C 0.4867(3) 0.3763(3) -0.04134(18) 0.0533(10) Uani 1 1 d . U . . .
H10C H 0.5223 0.3203 -0.0413 0.064 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
B1A N2A 1.415(4) . ?
B1A N1A 1.417(4) . ?
B1A Br1A 1.939(3) . ?
N1A C1A 1.426(3) . ?
N1A C13A 1.428(4) . ?
N2A C2A 1.421(3) . ?
N2A C25A 1.428(4) . ?
C1A C5A 1.401(4) . ?
C1A C2A 1.403(4) . ?
C2A C3A 1.403(4) . ?
C3A C12A 1.439(4) . ?
C3A C4A 1.448(4) . ?
C3A Li1A 2.521(6) 2_655 ?
C4A C9A 1.408(4) . ?
C4A C5A 1.445(4) . ?
C4A Li1A 2.605(6) 2_655 ?
C4A Li1A 2.662(6) . ?
C5A C6A 1.445(4) . ?
C5A Li1A 2.634(6) . ?
C6A C7A 1.379(4) . ?
C6A Li1A 2.399(6) . ?
C6A Li2A 2.732(7) . ?
C7A C8A 1.440(4) . ?
C7A Li1A 2.192(6) . ?
C7A Li2A 2.330(6) . ?
C8A C9A 1.441(4) . ?
C8A Li2A 2.260(6) . ?
C8A Li1A 2.292(6) . ?
C9A C10A 1.425(4) . ?
C9A Li1A 2.526(6) 2_655 ?
C9A Li1A 2.561(6) . ?
C9A Li2A 2.636(6) . ?
C10A C11A 1.427(4) . ?
C10A Li1A 2.248(6) 2_655 ?
C11A C12A 1.372(4) . ?
C11A Li1A 2.206(6) 2_655 ?
C12A Li1A 2.350(6) 2_655 ?
C13A C18A 1.398(4) . ?
C13A C14A 1.404(4) . ?
C14A C15A 1.388(4) . ?
C14A C19A 1.516(4) . ?
C15A C16A 1.383(5) . ?
C16A C17A 1.364(5) . ?
C17A C18A 1.391(5) . ?
C18A C22A 1.506(5) . ?
C19A C21A 1.528(4) . ?
C19A C20A 1.529(5) . ?
C22A C23A 1.525(6) . ?
C22A C24A 1.534(6) . ?
C25A C30A 1.400(4) . ?
C25A C26A 1.403(4) . ?
C26A C27A 1.391(4) . ?
C26A C31A 1.521(4) . ?
C27A C28A 1.373(5) . ?
C28A C29A 1.373(5) . ?
C29A C30A 1.386(5) . ?
C30A C34A 1.517(5) . ?
C31A C33A 1.527(5) . ?
C31A C32A 1.530(5) . ?
C34A C35A 1.523(4) . ?
C34A C36A 1.529(5) . ?
Li1A C11A 2.206(6) 2_655 ?
Li1A C10A 2.248(6) 2_655 ?
Li1A C12A 2.350(6) 2_655 ?
Li1A C3A 2.521(6) 2_655 ?
Li1A C9A 2.526(6) 2_655 ?
Li1A C4A 2.605(6) 2_655 ?
Li2A O2SW 1.946(12) . ?
Li2A O1SA 1.956(6) . ?
Li2A O2SQ 1.988(11) . ?
Li2A O2SA 1.993(12) . ?
O1SA C1SA 1.432(4) . ?
O1SA C3SA 1.446(4) . ?
C1SA C2SA 1.499(5) . ?
C3SA C4SA 1.495(5) . ?
O2SA C7SA 1.445(5) . ?
O2SA C5SA 1.452(5) . ?
C5SA C6SA 1.512(5) . ?
C7SA C8SA 1.511(5) . ?
O2SQ C5SQ 1.444(5) . ?
O2SQ C7SQ 1.445(5) . ?
C5SQ C6SQ 1.512(5) . ?
C7SQ C8SQ 1.510(5) . ?
O2SW C7SW 1.444(5) . ?
O2SW C5SW 1.453(5) . ?
C5SW C6SW 1.508(5) . ?
C7SW C8SW 1.513(5) . ?
B1B N2B 1.418(4) . ?
B1B N1B 1.420(4) . ?
B1B Br1B 1.934(3) . ?
N1B C1B 1.426(3) . ?
N1B C13B 1.435(3) . ?
N2B C2B 1.418(3) . ?
N2B C25B 1.433(4) . ?
C1B C2B 1.394(4) . ?
C1B C5B 1.399(4) . ?
C2B C3B 1.393(4) . ?
C3B C4B 1.443(4) . ?
C3B C12B 1.447(4) . ?
C3B Li1B 2.542(6) 2_856 ?
C4B C9B 1.404(4) . ?
C4B C5B 1.446(4) . ?
C4B Li1B 2.578(6) . ?
C4B Li1B 2.628(6) 2_856 ?
C5B C6B 1.447(4) . ?
C5B Li1B 2.562(6) . ?
C6B C7B 1.364(4) . ?
C6B Li1B 2.368(6) . ?
C7B C8B 1.438(4) . ?
C7B Li1B 2.224(6) . ?
C8B C9B 1.439(4) . ?
C8B Li1B 2.308(6) . ?
C8B Li2B 2.360(7) . ?
C9B C10B 1.428(4) . ?
C9B Li2B 2.223(6) . ?
C9B Li1B 2.506(6) . ?
C9B Li1B 2.561(6) 2_856 ?
C10B C11B 1.436(4) . ?
C10B Li1B 2.311(6) 2_856 ?
C10B Li2B 2.376(6) . ?
C11B C12B 1.367(4) . ?
C11B Li1B 2.216(6) 2_856 ?
C12B Li1B 2.350(6) 2_856 ?
C13B C14B 1.390(4) . ?
C13B C18B 1.407(4) . ?
C14B C15B 1.401(4) . ?
C14B C19B 1.520(4) . ?
C15B C16B 1.378(4) . ?
C16B C17B 1.369(5) . ?
C17B C18B 1.400(4) . ?
C18B C22B 1.520(5) . ?
C19B C20B 1.519(4) . ?
C19B C21B 1.535(4) . ?
C22B C23B 1.526(5) . ?
C22B C24B 1.526(5) . ?
C25B C30B 1.406(5) . ?
C25B C26B 1.410(5) . ?
C26B C27B 1.396(5) . ?
C26B C31B 1.508(5) . ?
C27B C28B 1.370(7) . ?
C28B C29B 1.364(7) . ?
C29B C30B 1.404(5) . ?
C30B C34B 1.498(6) . ?
C31B C33B 1.535(5) . ?
C31B C32B 1.540(5) . ?
C34B C36B 1.523(6) . ?
C34B C35B 1.536(6) . ?
Li1B C11B 2.216(6) 2_856 ?
Li1B C10B 2.311(6) 2_856 ?
Li1B C12B 2.350(6) 2_856 ?
Li1B C3B 2.542(6) 2_856 ?
Li1B C9B 2.561(6) 2_856 ?
Li1B C4B 2.628(6) 2_856 ?
Li2B O2SR 1.769(13) . ?
Li2B O1SB 1.921(7) . ?
Li2B O2SB 1.973(7) . ?
Li2B C5SR 2.719(15) . ?
Li2B C7SR 2.769(15) . ?
O1SB C3SB 1.442(4) . ?
O1SB C1SB 1.453(4) . ?
O1SB C3SR 1.454(5) . ?
O1SB C1SR 1.460(5) . ?
C1SB C2SB 1.500(5) . ?
C1SR C2SR 1.509(5) . ?
C3SB C4SB 1.490(5) . ?
C3SR C4SR 1.501(5) . ?
O2SB C5SB 1.445(4) . ?
O2SB C7SB 1.450(4) . ?
C5SB C6SB 1.509(5) . ?
C7SB C8SB 1.487(5) . ?
O2SR C7SR 1.448(5) . ?
O2SR C5SR 1.461(5) . ?
C5SR C6SR 1.509(5) . ?
C7SR C8SR 1.513(5) . ?
C1S C5S 1.355(8) 2_765 ?
C1S C2S 1.373(4) . ?
C2S C3S 1.359(4) . ?
C3S C4S 1.408(4) . ?
C4S C4S 1.248(9) 2_765 ?
C4S C5S 1.390(4) . ?
C5S C1S 1.355(8) 2_765 ?
C6S C10S 1.335(6) 2_665 ?
C6S C7S 1.406(5) . ?
C7S C8S 1.379(6) . ?
C8S C9S 1.406(6) . ?
C9S C10S 1.410(5) . ?
C9S C9S 1.432(6) 2_665 ?
C10S C6S 1.335(6) 2_665 ?

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
N2A B1A N1A 110.8(3) . . ?
N2A B1A Br1A 124.9(3) . . ?
N1A B1A Br1A 124.3(2) . . ?
B1A N1A C1A 105.7(2) . . ?
B1A N1A C13A 129.8(2) . . ?
C1A N1A C13A 124.4(2) . . ?
B1A N2A C2A 105.5(2) . . ?
B1A N2A C25A 131.3(2) . . ?
C2A N2A C25A 123.0(2) . . ?
C5A C1A C2A 110.5(2) . . ?
C5A C1A N1A 140.9(3) . . ?
C2A C1A N1A 108.6(2) . . ?
C1A C2A C3A 110.9(2) . . ?
C1A C2A N2A 109.5(2) . . ?
C3A C2A N2A 139.6(3) . . ?
C2A C3A C12A 138.8(3) . . ?
C2A C3A C4A 103.2(2) . . ?
C12A C3A C4A 117.9(2) . . ?
C2A C3A Li1A 130.7(2) . 2_655 ?
C12A C3A Li1A 66.44(18) . 2_655 ?
C4A C3A Li1A 76.83(19) . 2_655 ?
C9A C4A C5A 124.6(3) . . ?
C9A C4A C3A 123.7(2) . . ?
C5A C4A C3A 111.7(2) . . ?
C9A C4A Li1A 71.00(19) . 2_655 ?
C5A C4A Li1A 133.3(2) . 2_655 ?
C3A C4A Li1A 70.40(18) . 2_655 ?
C9A C4A Li1A 70.45(19) . . ?
C5A C4A Li1A 73.10(18) . . ?
C3A C4A Li1A 131.5(2) . . ?
Li1A C4A Li1A 73.28(19) 2_655 . ?
C1A C5A C6A 138.7(3) . . ?
C1A C5A C4A 103.6(2) . . ?
C6A C5A C4A 117.7(3) . . ?
C1A C5A Li1A 129.7(2) . . ?
C6A C5A Li1A 64.56(18) . . ?
C4A C5A Li1A 75.24(18) . . ?
C7A C6A C5A 118.6(3) . . ?
C7A C6A Li1A 64.5(2) . . ?
C5A C6A Li1A 82.5(2) . . ?
C7A C6A Li2A 58.5(2) . . ?
C5A C6A Li2A 87.0(2) . . ?
Li1A C6A Li2A 106.3(2) . . ?
C6A C7A C8A 123.1(3) . . ?
C6A C7A Li1A 80.9(2) . . ?
C8A C7A Li1A 75.0(2) . . ?
C6A C7A Li2A 91.2(3) . . ?
C8A C7A Li2A 69.1(2) . . ?
Li1A C7A Li2A 130.6(2) . . ?
C7A C8A C9A 120.1(3) . . ?
C7A C8A Li2A 74.4(2) . . ?
C9A C8A Li2A 87.9(2) . . ?
C7A C8A Li1A 67.6(2) . . ?
C9A C8A Li1A 83.3(2) . . ?
Li2A C8A Li1A 129.1(3) . . ?
C4A C9A C10A 116.2(3) . . ?
C4A C9A C8A 115.8(2) . . ?
C10A C9A C8A 128.0(3) . . ?
C4A C9A Li1A 77.2(2) . 2_655 ?
C10A C9A Li1A 62.20(18) . 2_655 ?
C8A C9A Li1A 131.5(2) . 2_655 ?
C4A C9A Li1A 78.36(19) . . ?
C10A C9A Li1A 129.3(2) . . ?
C8A C9A Li1A 62.72(18) . . ?
Li1A C9A Li1A 76.33(19) 2_655 . ?
C4A C9A Li2A 87.7(2) . . ?
C10A C9A Li2A 123.3(2) . . ?
C8A C9A Li2A 58.97(19) . . ?
Li1A C9A Li2A 164.4(2) 2_655 . ?
Li1A C9A Li2A 104.5(2) . . ?
C9A C10A C11A 120.3(2) . . ?
C9A C10A Li1A 83.7(2) . 2_655 ?
C11A C10A Li1A 69.7(2) . 2_655 ?
C12A C11A C10A 123.4(3) . . ?
C12A C11A Li1A 78.3(2) . 2_655 ?
C10A C11A Li1A 72.9(2) . 2_655 ?
C11A C12A C3A 118.3(3) . . ?
C11A C12A Li1A 66.8(2) . 2_655 ?
C3A C12A Li1A 79.4(2) . 2_655 ?
C18A C13A C14A 121.6(3) . . ?
C18A C13A N1A 119.1(3) . . ?
C14A C13A N1A 119.3(3) . . ?
C15A C14A C13A 117.8(3) . . ?
C15A C14A C19A 121.7(3) . . ?
C13A C14A C19A 120.5(3) . . ?
C16A C15A C14A 121.3(3) . . ?
C17A C16A C15A 119.6(3) . . ?
C16A C17A C18A 122.1(3) . . ?
C17A C18A C13A 117.5(3) . . ?
C17A C18A C22A 120.1(3) . . ?
C13A C18A C22A 122.4(3) . . ?
C14A C19A C21A 113.3(3) . . ?
C14A C19A C20A 111.1(3) . . ?
C21A C19A C20A 109.5(3) . . ?
C18A C22A C23A 111.4(4) . . ?
C18A C22A C24A 111.0(4) . . ?
C23A C22A C24A 110.3(3) . . ?
C30A C25A C26A 121.0(3) . . ?
C30A C25A N2A 119.3(3) . . ?
C26A C25A N2A 119.7(3) . . ?
C27A C26A C25A 117.9(3) . . ?
C27A C26A C31A 120.2(3) . . ?
C25A C26A C31A 121.9(3) . . ?
C28A C27A C26A 121.3(3) . . ?
C29A C28A C27A 120.3(3) . . ?
C28A C29A C30A 120.9(3) . . ?
C29A C30A C25A 118.6(3) . . ?
C29A C30A C34A 120.8(3) . . ?
C25A C30A C34A 120.6(3) . . ?
C26A C31A C33A 112.0(3) . . ?
C26A C31A C32A 111.1(3) . . ?
C33A C31A C32A 109.5(3) . . ?
C30A C34A C35A 112.9(3) . . ?
C30A C34A C36A 112.0(3) . . ?
C35A C34A C36A 109.7(3) . . ?
C7A Li1A C11A 131.2(3) . 2_655 ?
C7A Li1A C10A 152.5(3) . 2_655 ?
C11A Li1A C10A 37.37(13) 2_655 2_655 ?
C7A Li1A C8A 37.38(13) . . ?
C11A Li1A C8A 155.2(3) 2_655 . ?
C10A Li1A C8A 165.5(3) 2_655 . ?
C7A Li1A C12A 121.1(2) . 2_655 ?
C11A Li1A C12A 34.86(12) 2_655 2_655 ?
C10A Li1A C12A 64.76(16) 2_655 2_655 ?
C8A Li1A C12A 123.3(2) . 2_655 ?
C7A Li1A C6A 34.59(13) . . ?
C11A Li1A C6A 120.2(2) 2_655 . ?
C10A Li1A C6A 120.5(2) 2_655 . ?
C8A Li1A C6A 63.77(16) . . ?
C12A Li1A C6A 135.6(2) 2_655 . ?
C7A Li1A C3A 128.6(2) . 2_655 ?
C11A Li1A C3A 60.97(16) 2_655 2_655 ?
C10A Li1A C3A 72.86(17) 2_655 2_655 ?
C8A Li1A C3A 107.0(2) . 2_655 ?
C12A Li1A C3A 34.14(11) 2_655 2_655 ?
C6A Li1A C3A 161.1(3) . 2_655 ?
C7A Li1A C9A 165.2(3) . 2_655 ?
C11A Li1A C9A 62.61(16) 2_655 2_655 ?
C10A Li1A C9A 34.11(12) 2_655 2_655 ?
C8A Li1A C9A 132.9(2) . 2_655 ?
C12A Li1A C9A 73.01(17) 2_655 2_655 ?
C6A Li1A C9A 138.8(2) . 2_655 ?
C3A Li1A C9A 59.86(14) 2_655 2_655 ?
C7A Li1A C9A 62.81(16) . . ?
C11A Li1A C9A 165.8(3) 2_655 . ?
C10A Li1A C9A 131.9(2) 2_655 . ?
C8A Li1A C9A 33.99(12) . . ?
C12A Li1A C9A 141.5(2) 2_655 . ?
C6A Li1A C9A 72.01(16) . . ?
C3A Li1A C9A 110.2(2) 2_655 . ?
C9A Li1A C9A 103.67(19) 2_655 . ?
C7A Li1A C4A 148.7(3) . 2_655 ?
C11A Li1A C4A 69.67(17) 2_655 2_655 ?
C10A Li1A C4A 58.85(15) 2_655 2_655 ?
C8A Li1A C4A 113.0(2) . 2_655 ?
C12A Li1A C4A 59.61(15) 2_655 2_655 ?
C6A Li1A C4A 164.5(2) . 2_655 ?
C3A Li1A C4A 32.78(11) 2_655 2_655 ?
C9A Li1A C4A 31.79(10) 2_655 2_655 ?
C9A Li1A C4A 96.89(19) . 2_655 ?
C7A Li1A C5A 59.59(16) . . ?
C11A Li1A C5A 127.5(2) 2_655 . ?
C10A Li1A C5A 105.3(2) 2_655 . ?
C8A Li1A C5A 70.58(16) . . ?
C12A Li1A C5A 160.1(2) 2_655 . ?
C6A Li1A C5A 32.95(11) . . ?
C3A Li1A C5A 163.3(2) 2_655 . ?
C9A Li1A C5A 109.0(2) 2_655 . ?
C9A Li1A C5A 58.18(13) . . ?
C4A Li1A C5A 131.8(2) 2_655 . ?
C7A Li1A C4A 69.02(17) . . ?
C11A Li1A C4A 146.8(3) 2_655 . ?
C10A Li1A C4A 111.3(2) 2_655 . ?
C8A Li1A C4A 57.76(14) . . ?
C12A Li1A C4A 166.2(3) 2_655 . ?
C6A Li1A C4A 58.23(14) . . ?
C3A Li1A C4A 132.7(2) 2_655 . ?
C9A Li1A C4A 96.33(19) 2_655 . ?
C9A Li1A C4A 31.20(10) . . ?
C4A Li1A C4A 106.72(19) 2_655 . ?
C5A Li1A C4A 31.67(10) . . ?
O2SW Li2A O1SA 107.2(4) . . ?
O1SA Li2A O2SQ 99.3(4) . . ?
O1SA Li2A O2SA 106.8(4) . . ?
O2SW Li2A C8A 133.7(4) . . ?
O1SA Li2A C8A 116.1(3) . . ?
O2SQ Li2A C8A 121.7(4) . . ?
O2SA Li2A C8A 125.9(4) . . ?
O2SW Li2A C7A 103.1(4) . . ?
O1SA Li2A C7A 149.6(3) . . ?
O2SQ Li2A C7A 107.8(4) . . ?
O2SA Li2A C7A 102.9(4) . . ?
C8A Li2A C7A 36.53(13) . . ?
O2SW Li2A C9A 162.8(4) . . ?
O1SA Li2A C9A 89.6(2) . . ?
O2SQ Li2A C9A 151.6(4) . . ?
O2SA Li2A C9A 159.0(4) . . ?
C8A Li2A C9A 33.13(12) . . ?
C7A Li2A C9A 60.00(16) . . ?
O2SW Li2A C6A 98.1(4) . . ?
O1SA Li2A C6A 139.0(3) . . ?
O2SQ Li2A C6A 118.0(4) . . ?
O2SA Li2A C6A 106.2(4) . . ?
C8A Li2A C6A 58.65(16) . . ?
C7A Li2A C6A 30.31(12) . . ?
C9A Li2A C6A 65.85(16) . . ?
C1SA O1SA C3SA 110.6(2) . . ?
C1SA O1SA Li2A 118.4(3) . . ?
C3SA O1SA Li2A 123.6(3) . . ?
O1SA C1SA C2SA 107.6(3) . . ?
O1SA C3SA C4SA 109.3(3) . . ?
C7SA O2SA C5SA 110.5(13) . . ?
C7SA O2SA Li2A 123.2(10) . . ?
C5SA O2SA Li2A 124.3(10) . . ?
O2SA C5SA C6SA 112.6(13) . . ?
O2SA C7SA C8SA 111.8(11) . . ?
C5SQ O2SQ C7SQ 116.6(12) . . ?
C5SQ O2SQ Li2A 117.8(8) . . ?
C7SQ O2SQ Li2A 121.9(9) . . ?
O2SQ C5SQ C6SQ 111.4(12) . . ?
O2SQ C7SQ C8SQ 113.4(11) . . ?
C7SW O2SW C5SW 110.8(12) . . ?
C7SW O2SW Li2A 120.4(10) . . ?
C5SW O2SW Li2A 128.8(8) . . ?
O2SW C5SW C6SW 109.2(11) . . ?
O2SW C7SW C8SW 115.0(12) . . ?
N2B B1B N1B 110.0(3) . . ?
N2B B1B Br1B 125.0(2) . . ?
N1B B1B Br1B 125.0(2) . . ?
B1B N1B C1B 106.0(2) . . ?
B1B N1B C13B 130.9(2) . . ?
C1B N1B C13B 122.8(2) . . ?
C2B N2B B1B 105.9(2) . . ?
C2B N2B C25B 122.8(2) . . ?
B1B N2B C25B 131.2(2) . . ?
C2B C1B C5B 111.0(2) . . ?
C2B C1B N1B 108.6(2) . . ?
C5B C1B N1B 140.3(2) . . ?
C3B C2B C1B 110.8(2) . . ?
C3B C2B N2B 139.5(2) . . ?
C1B C2B N2B 109.6(2) . . ?
C2B C3B C4B 103.4(2) . . ?
C2B C3B C12B 138.3(3) . . ?
C4B C3B C12B 118.1(2) . . ?
C2B C3B Li1B 132.5(2) . 2_856 ?
C4B C3B Li1B 77.10(19) . 2_856 ?
C12B C3B Li1B 65.65(18) . 2_856 ?
C9B C4B C3B 124.0(2) . . ?
C9B C4B C5B 124.2(2) . . ?
C3B C4B C5B 111.8(2) . . ?
C9B C4B Li1B 71.19(19) . . ?
C3B C4B Li1B 132.7(2) . . ?
C5B C4B Li1B 73.05(18) . . ?
C9B C4B Li1B 71.69(19) . 2_856 ?
C3B C4B Li1B 70.55(18) . 2_856 ?
C5B C4B Li1B 134.9(2) . 2_856 ?
Li1B C4B Li1B 74.69(19) . 2_856 ?
C1B C5B C4B 102.9(2) . . ?
C1B C5B C6B 139.6(2) . . ?
C4B C5B C6B 117.4(2) . . ?
C1B C5B Li1B 131.5(2) . . ?
C4B C5B Li1B 74.27(18) . . ?
C6B C5B Li1B 65.71(19) . . ?
C7B C6B C5B 118.9(2) . . ?
C7B C6B Li1B 67.0(2) . . ?
C5B C6B Li1B 80.4(2) . . ?
C6B C7B C8B 123.5(3) . . ?
C6B C7B Li1B 78.6(2) . . ?
C8B C7B Li1B 74.7(2) . . ?
C7B C8B C9B 119.6(3) . . ?
C7B C8B Li1B 68.3(2) . . ?
C9B C8B Li1B 80.3(2) . . ?
C7B C8B Li2B 120.4(3) . . ?
C9B C8B Li2B 66.6(2) . . ?
Li1B C8B Li2B 145.8(2) . . ?
C4B C9B C10B 116.3(2) . . ?
C4B C9B C8B 116.4(2) . . ?
C10B C9B C8B 127.2(3) . . ?
C4B C9B Li2B 115.0(2) . . ?
C10B C9B Li2B 77.9(2) . . ?
C8B C9B Li2B 77.0(2) . . ?
C4B C9B Li1B 76.8(2) . . ?
C10B C9B Li1B 132.3(2) . . ?
C8B C9B Li1B 65.2(2) . . ?
Li2B C9B Li1B 141.2(2) . . ?
C4B C9B Li1B 77.0(2) . 2_856 ?
C10B C9B Li1B 63.55(19) . 2_856 ?
C8B C9B Li1B 134.0(2) . 2_856 ?
Li2B C9B Li1B 140.3(2) . 2_856 ?
Li1B C9B Li1B 77.10(19) . 2_856 ?
C9B C10B C11B 119.9(3) . . ?
C9B C10B Li1B 82.9(2) . 2_856 ?
C11B C10B Li1B 68.0(2) . 2_856 ?
C9B C10B Li2B 66.2(2) . . ?
C11B C10B Li2B 118.9(2) . . ?
Li1B C10B Li2B 147.6(2) 2_856 . ?
C12B C11B C10B 123.8(2) . . ?
C12B C11B Li1B 78.0(2) . 2_856 ?
C10B C11B Li1B 75.1(2) . 2_856 ?
C11B C12B C3B 117.8(2) . . ?
C11B C12B Li1B 67.3(2) . 2_856 ?
C3B C12B Li1B 80.2(2) . 2_856 ?
C14B C13B C18B 121.5(3) . . ?
C14B C13B N1B 119.6(3) . . ?
C18B C13B N1B 118.9(3) . . ?
C13B C14B C15B 118.8(3) . . ?
C13B C14B C19B 120.3(2) . . ?
C15B C14B C19B 120.9(3) . . ?
C16B C15B C14B 120.3(3) . . ?
C17B C16B C15B 120.4(3) . . ?
C16B C17B C18B 121.6(3) . . ?
C17B C18B C13B 117.3(3) . . ?
C17B C18B C22B 119.6(3) . . ?
C13B C18B C22B 123.0(3) . . ?
C20B C19B C14B 110.5(3) . . ?
C20B C19B C21B 109.6(3) . . ?
C14B C19B C21B 113.7(2) . . ?
C18B C22B C23B 111.9(3) . . ?
C18B C22B C24B 110.8(3) . . ?
C23B C22B C24B 110.2(3) . . ?
C30B C25B C26B 121.8(3) . . ?
C30B C25B N2B 118.6(3) . . ?
C26B C25B N2B 119.6(3) . . ?
C27B C26B C25B 117.4(4) . . ?
C27B C26B C31B 120.0(4) . . ?
C25B C26B C31B 122.6(3) . . ?
C28B C27B C26B 121.3(4) . . ?
C29B C28B C27B 121.0(4) . . ?
C28B C29B C30B 121.1(4) . . ?
C29B C30B C25B 117.5(4) . . ?
C29B C30B C34B 121.1(4) . . ?
C25B C30B C34B 121.5(3) . . ?
C26B C31B C33B 112.0(3) . . ?
C26B C31B C32B 111.2(3) . . ?
C33B C31B C32B 109.3(3) . . ?
C30B C34B C36B 110.8(4) . . ?
C30B C34B C35B 112.0(4) . . ?
C36B C34B C35B 111.6(4) . . ?
C11B Li1B C7B 132.4(3) 2_856 . ?
C11B Li1B C8B 154.5(3) 2_856 . ?
C7B Li1B C8B 36.95(13) . . ?
C11B Li1B C10B 36.91(13) 2_856 2_856 ?
C7B Li1B C10B 154.5(3) . 2_856 ?
C8B Li1B C10B 165.3(3) . 2_856 ?
C11B Li1B C12B 34.69(12) 2_856 2_856 ?
C7B Li1B C12B 121.1(3) . 2_856 ?
C8B Li1B C12B 122.3(3) . 2_856 ?
C10B Li1B C12B 64.10(17) 2_856 2_856 ?
C11B Li1B C6B 121.4(2) 2_856 . ?
C7B Li1B C6B 34.39(12) . . ?
C8B Li1B C6B 63.74(17) . . ?
C10B Li1B C6B 122.6(2) 2_856 . ?
C12B Li1B C6B 135.6(2) 2_856 . ?
C11B Li1B C9B 164.1(3) 2_856 . ?
C7B Li1B C9B 63.09(16) . . ?
C8B Li1B C9B 34.46(12) . . ?
C10B Li1B C9B 131.6(2) 2_856 . ?
C12B Li1B C9B 139.8(2) 2_856 . ?
C6B Li1B C9B 73.09(17) . . ?
C11B Li1B C3B 60.42(16) 2_856 2_856 ?
C7B Li1B C3B 128.1(3) . 2_856 ?
C8B Li1B C3B 106.1(2) . 2_856 ?
C10B Li1B C3B 71.57(17) 2_856 2_856 ?
C12B Li1B C3B 34.13(11) 2_856 2_856 ?
C6B Li1B C3B 160.6(3) . 2_856 ?
C9B Li1B C3B 108.5(2) . 2_856 ?
C11B Li1B C9B 62.02(16) 2_856 2_856 ?
C7B Li1B C9B 165.1(3) . 2_856 ?
C8B Li1B C9B 132.5(2) . 2_856 ?
C10B Li1B C9B 33.59(11) 2_856 2_856 ?
C12B Li1B C9B 72.58(17) 2_856 2_856 ?
C6B Li1B C9B 140.3(3) . 2_856 ?
C9B Li1B C9B 102.90(19) . 2_856 ?
C3B Li1B C9B 59.00(14) 2_856 2_856 ?
C11B Li1B C5B 127.9(2) 2_856 . ?
C7B Li1B C5B 60.28(16) . . ?
C8B Li1B C5B 71.64(17) . . ?
C10B Li1B C5B 106.1(2) 2_856 . ?
C12B Li1B C5B 160.5(2) 2_856 . ?
C6B Li1B C5B 33.84(11) . . ?
C9B Li1B C5B 59.60(14) . . ?
C3B Li1B C5B 162.7(2) 2_856 . ?
C9B Li1B C5B 109.2(2) 2_856 . ?
C11B Li1B C4B 146.5(3) 2_856 . ?
C7B Li1B C4B 70.09(17) . . ?
C8B Li1B C4B 58.94(15) . . ?
C10B Li1B C4B 111.1(2) 2_856 . ?
C12B Li1B C4B 164.6(2) 2_856 . ?
C6B Li1B C4B 59.79(15) . . ?
C9B Li1B C4B 32.02(11) . . ?
C3B Li1B C4B 131.1(2) 2_856 . ?
C9B Li1B C4B 95.40(19) 2_856 . ?
C5B Li1B C4B 32.68(10) . . ?
C11B Li1B C4B 69.02(17) 2_856 2_856 ?
C7B Li1B C4B 147.6(3) . 2_856 ?
C8B Li1B C4B 112.2(2) . 2_856 ?
C10B Li1B C4B 57.86(15) 2_856 2_856 ?
C12B Li1B C4B 59.40(15) 2_856 2_856 ?
C6B Li1B C4B 164.9(3) . 2_856 ?
C9B Li1B C4B 95.48(18) . 2_856 ?
C3B Li1B C4B 32.35(10) 2_856 2_856 ?
C9B Li1B C4B 31.36(10) 2_856 2_856 ?
C5B Li1B C4B 131.6(2) . 2_856 ?
C4B Li1B C4B 105.31(19) . 2_856 ?
O2SR Li2B O1SB 101.3(5) . . ?
O1SB Li2B O2SB 110.0(3) . . ?
O2SR Li2B C9B 120.3(5) . . ?
O1SB Li2B C9B 137.6(3) . . ?
O2SB Li2B C9B 111.0(3) . . ?
O2SR Li2B C8B 102.9(5) . . ?
O1SB Li2B C8B 130.6(3) . . ?
O2SB Li2B C8B 110.9(3) . . ?
C9B Li2B C8B 36.43(13) . . ?
O2SR Li2B C10B 151.3(5) . . ?
O1SB Li2B C10B 105.9(3) . . ?
O2SB Li2B C10B 129.8(3) . . ?
C9B Li2B C10B 35.99(13) . . ?
C8B Li2B C10B 65.66(18) . . ?
O2SR Li2B C5SR 29.3(4) . . ?
O1SB Li2B C5SR 93.7(4) . . ?
C9B Li2B C5SR 118.0(4) . . ?
C8B Li2B C5SR 87.2(4) . . ?
C10B Li2B C5SR 152.7(4) . . ?
O2SR Li2B C7SR 27.4(4) . . ?
O1SB Li2B C7SR 123.3(4) . . ?
C9B Li2B C7SR 98.9(4) . . ?
C8B Li2B C7SR 95.7(4) . . ?
C10B Li2B C7SR 124.4(4) . . ?
C5SR Li2B C7SR 52.4(5) . . ?
C3SB O1SB C1SB 124.2(4) . . ?
C3SR O1SB C1SR 100.4(6) . . ?
C3SB O1SB Li2B 120.7(4) . . ?
C1SB O1SB Li2B 115.0(4) . . ?
C3SR O1SB Li2B 138.6(5) . . ?
C1SR O1SB Li2B 121.0(4) . . ?
O1SB C1SB C2SB 106.3(5) . . ?
O1SB C1SR C2SR 110.5(6) . . ?
O1SB C3SB C4SB 109.5(5) . . ?
O1SB C3SR C4SR 103.2(7) . . ?
C5SB O2SB C7SB 111.2(5) . . ?
C5SB O2SB Li2B 115.4(3) . . ?
C7SB O2SB Li2B 117.4(3) . . ?
O2SB C5SB C6SB 108.3(5) . . ?
O2SB C7SB C8SB 115.0(5) . . ?
C7SR O2SR C5SR 112.7(13) . . ?
C7SR O2SR Li2B 118.4(10) . . ?
C5SR O2SR Li2B 114.4(10) . . ?
O2SR C5SR C6SR 107.8(12) . . ?
O2SR C5SR Li2B 36.3(6) . . ?
C6SR C5SR Li2B 127.8(11) . . ?
O2SR C7SR C8SR 103.2(18) . . ?
O2SR C7SR Li2B 34.2(6) . . ?
C8SR C7SR Li2B 80.8(15) . . ?
C5S C1S C2S 117.8(6) 2_765 . ?
C3S C2S C1S 119.2(6) . . ?
C2S C3S C4S 121.9(5) . . ?
C4S C4S C5S 124.2(7) 2_765 . ?
C4S C4S C3S 116.6(6) 2_765 . ?
C5S C4S C3S 118.7(5) . . ?
C1S C5S C4S 119.9(6) 2_765 . ?
C10S C6S C7S 120.4(4) 2_665 . ?
C8S C7S C6S 119.4(4) . . ?
C7S C8S C9S 121.6(4) . . ?
C8S C9S C10S 123.7(3) . . ?
C8S C9S C9S 117.8(5) . 2_665 ?
C10S C9S C9S 118.5(5) . 2_665 ?
C6S C10S C9S 122.2(4) 2_665 . ?

_refine_diff_density_max         0.880
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_gebianna
_database_code_depnum_ccdc_archive 'CCDC 1957530'
loop_
_audit_author_name
_audit_author_address
'Ekaterina Kozlova'
;GA Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-10-04 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H71 Ge N2 Na O6'
_chemical_formula_weight         867.64

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'
Ge Ge 0.1547 1.8001 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   12.205(3)
_cell_length_b                   19.4474(18)
_cell_length_c                   20.653(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4902.1(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3434
_cell_measurement_theta_min      3.5560
_cell_measurement_theta_max      25.2400

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.679
_shelx_estimated_absorpt_T_min   0.723
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur EOS'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17664
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.556
_diffrn_reflns_theta_max         25.999
_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 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             9511
_reflns_number_gt                7444
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.985

_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_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)+(0.0393P)²] 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_abs_structure_details 
;
 Flack x determined using 2579 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9511
_refine_ls_number_parameters     601
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.012
_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
Ge1 Ge 0.83433(4) -0.05259(2) 0.40559(2) 0.03542(14) Uani 1 1 d . . . . .
N1 N 0.8782(3) 0.01501(17) 0.46524(17) 0.0273(8) Uani 1 1 d . . . . .
N2 N 0.9813(3) -0.08251(17) 0.41074(18) 0.0299(8) Uani 1 1 d . . . . .
C1 C 0.9887(3) 0.0121(2) 0.4814(2) 0.0268(9) Uani 1 1 d . . . . .
C2 C 1.0464(3) -0.0423(2) 0.45106(19) 0.0260(9) Uani 1 1 d . . . . .
C3 C 1.1590(4) -0.0400(2) 0.46915(19) 0.0286(9) Uani 1 1 d . . . . .
C4 C 1.1668(4) 0.0176(2) 0.5125(2) 0.0308(10) Uani 1 1 d . . . . .
C5 C 1.0631(3) 0.0512(2) 0.52099(19) 0.0291(9) Uani 1 1 d . . . . .
C6 C 1.0582(4) 0.1097(2) 0.5620(2) 0.0343(11) Uani 1 1 d . . . . .
H6A H 0.9906 0.1328 0.5689 0.041 Uiso 1 1 calc R U . . .
C7 C 1.1526(4) 0.1326(2) 0.5919(2) 0.0420(11) Uani 1 1 d . . . . .
H7A H 1.1483 0.1719 0.6191 0.050 Uiso 1 1 calc R U . . .
C8 C 1.2571(4) 0.0997(2) 0.5838(3) 0.0479(14) Uani 1 1 d . . . . .
H8A H 1.3201 0.1166 0.6056 0.057 Uiso 0.57(5) 1 calc R U P A 1
H8B H 1.2832 0.0857 0.6272 0.057 Uiso 0.43(5) 1 calc R U P A 2
H8C H 1.3090 0.1346 0.5673 0.057 Uiso 0.43(5) 1 calc R U P A 2
C9 C 1.2645(4) 0.0400(2) 0.5417(2) 0.0409(12) Uani 1 1 d . . . . .
C10 C 1.3653(4) 0.0028(3) 0.5263(3) 0.0546(15) Uani 1 1 d . . . . .
H10A H 1.3970 -0.0145 0.5673 0.066 Uiso 0.57(5) 1 calc R U P A 1
H10F H 1.4182 0.0360 0.5078 0.066 Uiso 0.57(5) 1 calc R U P A 1
H10G H 1.4338 0.0157 0.5446 0.066 Uiso 0.43(5) 1 calc R U P A 2
C11 C 1.3556(4) -0.0554(3) 0.4813(2) 0.0481(13) Uani 1 1 d . . . . .
H11A H 1.4203 -0.0800 0.4705 0.058 Uiso 1 1 calc R U . . .
C12 C 1.2584(4) -0.0764(2) 0.4539(2) 0.0345(11) Uani 1 1 d . . . . .
H12A H 1.2569 -0.1146 0.4253 0.041 Uiso 1 1 calc R U . . .
C13 C 0.8072(3) 0.0658(2) 0.4932(2) 0.0297(10) Uani 1 1 d . . . . .
C14 C 0.7476(3) 0.0495(2) 0.5501(2) 0.0318(9) Uani 1 1 d . . . . .
C15 C 0.6752(4) 0.0987(2) 0.5748(2) 0.0421(12) Uani 1 1 d . . . . .
H15A H 0.6336 0.0885 0.6125 0.051 Uiso 1 1 calc R U . . .
C16 C 0.6632(5) 0.1622(2) 0.5452(3) 0.0526(14) Uani 1 1 d . . . . .
H16A H 0.6133 0.1949 0.5624 0.063 Uiso 1 1 calc R U . . .
C17 C 0.7244(4) 0.1782(2) 0.4900(3) 0.0491(14) Uani 1 1 d . . . . .
H17A H 0.7161 0.2220 0.4702 0.059 Uiso 1 1 calc R U . . .
C18 C 0.7976(4) 0.1308(2) 0.4636(2) 0.0375(12) Uani 1 1 d . . . . .
C19 C 0.7583(4) -0.0200(2) 0.5829(3) 0.0476(13) Uani 1 1 d . . . . .
H19A H 0.8306 -0.0397 0.5697 0.057 Uiso 1 1 calc R U . . .
C20 C 0.6689(5) -0.0697(3) 0.5588(3) 0.0725(19) Uani 1 1 d . . . . .
H20A H 0.6807 -0.1152 0.5779 0.109 Uiso 1 1 calc R U . . .
H20B H 0.6724 -0.0731 0.5115 0.109 Uiso 1 1 calc R U . . .
H20C H 0.5968 -0.0523 0.5717 0.109 Uiso 1 1 calc R U . . .
C21 C 0.7586(7) -0.0147(4) 0.6575(3) 0.092(3) Uani 1 1 d . U . . .
H21A H 0.8106 0.0209 0.6710 0.138 Uiso 1 1 calc R U . . .
H21B H 0.7803 -0.0590 0.6761 0.138 Uiso 1 1 calc R U . . .
H21C H 0.6850 -0.0026 0.6727 0.138 Uiso 1 1 calc R U . . .
C22 C 0.8612(4) 0.1482(2) 0.4029(3) 0.0433(12) Uani 1 1 d . . . . .
H22A H 0.9140 0.1097 0.3952 0.052 Uiso 1 1 calc R U . . .
C23 C 0.7883(5) 0.1523(3) 0.3440(3) 0.0650(17) Uani 1 1 d . . . . .
H23A H 0.7506 0.1083 0.3380 0.097 Uiso 1 1 calc R U . . .
H23B H 0.8328 0.1625 0.3057 0.097 Uiso 1 1 calc R U . . .
H23C H 0.7340 0.1888 0.3502 0.097 Uiso 1 1 calc R U . . .
C24 C 0.9295(6) 0.2144(3) 0.4106(4) 0.077(2) Uani 1 1 d . . . . .
H24A H 0.9701 0.2233 0.3706 0.116 Uiso 1 1 calc R U . . .
H24B H 0.9811 0.2087 0.4466 0.116 Uiso 1 1 calc R U . . .
H24C H 0.8806 0.2532 0.4197 0.116 Uiso 1 1 calc R U . . .
C25 C 1.0187(3) -0.1471(2) 0.3849(2) 0.0348(11) Uani 1 1 d . . . . .
C26 C 1.0006(4) -0.2077(2) 0.4206(2) 0.0382(12) Uani 1 1 d . . . . .
C27 C 1.0281(4) -0.2706(3) 0.3919(3) 0.0520(15) Uani 1 1 d . . . . .
H27A H 1.0152 -0.3122 0.4149 0.062 Uiso 1 1 calc R U . . .
C28 C 1.0738(5) -0.2731(4) 0.3307(3) 0.070(2) Uani 1 1 d . . . . .
H28A H 1.0911 -0.3163 0.3118 0.084 Uiso 1 1 calc R U . . .
C29 C 1.0946(5) -0.2130(4) 0.2968(3) 0.065(2) Uani 1 1 d . . . . .
H29A H 1.1267 -0.2156 0.2550 0.078 Uiso 1 1 calc R U . . .
C30 C 1.0690(4) -0.1480(3) 0.3232(2) 0.0467(14) Uani 1 1 d . . . . .
C31 C 0.9537(4) -0.2060(2) 0.4888(3) 0.0395(12) Uani 1 1 d . . . . .
H31A H 0.9523 -0.1570 0.5034 0.047 Uiso 1 1 calc R U . . .
C32 C 0.8359(5) -0.2334(3) 0.4907(3) 0.0569(15) Uani 1 1 d . . . . .
H32A H 0.7903 -0.2069 0.4607 0.085 Uiso 1 1 calc R U . . .
H32B H 0.8067 -0.2289 0.5347 0.085 Uiso 1 1 calc R U . . .
H32C H 0.8354 -0.2819 0.4779 0.085 Uiso 1 1 calc R U . . .
C33 C 1.0264(5) -0.2464(3) 0.5357(3) 0.0561(15) Uani 1 1 d . . . . .
H33A H 1.1009 -0.2277 0.5346 0.084 Uiso 1 1 calc R U . . .
H33B H 1.0280 -0.2949 0.5228 0.084 Uiso 1 1 calc R U . . .
H33C H 0.9969 -0.2425 0.5797 0.084 Uiso 1 1 calc R U . . .
C34 C 1.0938(4) -0.0824(3) 0.2860(2) 0.0578(17) Uani 1 1 d . . . . .
H34A H 1.0794 -0.0426 0.3155 0.069 Uiso 1 1 calc R U . . .
C35 C 1.0195(5) -0.0745(4) 0.2268(3) 0.082(2) Uani 1 1 d . . . . .
H35A H 0.9429 -0.0728 0.2409 0.123 Uiso 1 1 calc R U . . .
H35B H 1.0301 -0.1138 0.1978 0.123 Uiso 1 1 calc R U . . .
H35C H 1.0380 -0.0320 0.2039 0.123 Uiso 1 1 calc R U . . .
C36 C 1.2143(5) -0.0791(4) 0.2655(3) 0.092(3) Uani 1 1 d . U . . .
H36A H 1.2264 -0.0380 0.2390 0.137 Uiso 1 1 calc DR U . . .
H36B H 1.2329 -0.1202 0.2404 0.137 Uiso 1 1 calc R U . . .
H36C H 1.2608 -0.0768 0.3042 0.137 Uiso 1 1 calc R U . . .
Na1 Na 0.36782(15) 0.16464(9) 0.26798(8) 0.0379(5) Uani 1 1 d . . . . .
O1S O 0.1809(10) 0.1383(4) 0.3073(6) 0.0419(19) Uani 0.534(6) 1 d D . P B 1
O2S O 0.3667(13) 0.1690(14) 0.3797(10) 0.057(2) Uani 0.534(6) 1 d D . P B 1
C1S C 0.105(3) 0.0999(15) 0.268(2) 0.059(6) Uani 0.534(6) 1 d D . P B 1
H1SA H 0.0418 0.0868 0.2945 0.089 Uiso 0.534(6) 1 calc R U P B 1
H1SB H 0.1415 0.0583 0.2519 0.089 Uiso 0.534(6) 1 calc R U P B 1
H1SC H 0.0813 0.1282 0.2317 0.089 Uiso 0.534(6) 1 calc R U P B 1
C2S C 0.1993(15) 0.1052(6) 0.3688(7) 0.051(4) Uani 0.534(6) 1 d D . P B 1
H2SA H 0.2434 0.0628 0.3634 0.061 Uiso 0.534(6) 1 calc R U P B 1
H2SB H 0.1289 0.0931 0.3897 0.061 Uiso 0.534(6) 1 calc R U P B 1
C3S C 0.2611(10) 0.1580(5) 0.4087(6) 0.049(2) Uani 0.534(6) 1 d D . P B 1
H3SA H 0.2197 0.2017 0.4100 0.059 Uiso 0.534(6) 1 calc R U P B 1
H3SB H 0.2701 0.1413 0.4537 0.059 Uiso 0.534(6) 1 calc R U P B 1
C4S C 0.4308(11) 0.2134(8) 0.4195(7) 0.086(4) Uani 0.534(6) 1 d D . P B 1
H4SA H 0.4894 0.1869 0.4401 0.129 Uiso 0.534(6) 1 calc R U P B 1
H4SB H 0.3840 0.2339 0.4529 0.129 Uiso 0.534(6) 1 calc R U P B 1
H4SC H 0.4628 0.2499 0.3928 0.129 Uiso 0.534(6) 1 calc R U P B 1
O1Q O 0.2014(12) 0.1103(5) 0.3110(7) 0.0419(19) Uani 0.466(6) 1 d D . P B 2
O2Q O 0.3815(15) 0.1642(16) 0.3795(11) 0.057(2) Uani 0.466(6) 1 d D . P B 2
C1Q C 0.099(3) 0.1219(19) 0.279(3) 0.059(6) Uani 0.466(6) 1 d D . P B 2
H1QA H 0.0439 0.0898 0.2962 0.089 Uiso 0.466(6) 1 calc R U P B 2
H1QB H 0.1074 0.1146 0.2326 0.089 Uiso 0.466(6) 1 calc R U P B 2
H1QC H 0.0747 0.1692 0.2872 0.089 Uiso 0.466(6) 1 calc R U P B 2
C2Q C 0.1929(16) 0.1323(9) 0.3773(8) 0.051(4) Uani 0.466(6) 1 d D . P B 2
H2QA H 0.1352 0.1055 0.3995 0.061 Uiso 0.466(6) 1 calc R U P B 2
H2QB H 0.1721 0.1815 0.3788 0.061 Uiso 0.466(6) 1 calc R U P B 2
C3Q C 0.3019(11) 0.1221(7) 0.4118(7) 0.049(2) Uani 0.466(6) 1 d D . P B 2
H3QA H 0.2955 0.1358 0.4578 0.059 Uiso 0.466(6) 1 calc R U P B 2
H3QB H 0.3240 0.0732 0.4100 0.059 Uiso 0.466(6) 1 calc R U P B 2
C4Q C 0.4837(12) 0.1672(10) 0.4129(8) 0.086(4) Uani 0.466(6) 1 d D . P B 2
H4QA H 0.4715 0.1826 0.4575 0.129 Uiso 0.466(6) 1 calc R U P B 2
H4QB H 0.5326 0.1995 0.3908 0.129 Uiso 0.466(6) 1 calc R U P B 2
H4QC H 0.5173 0.1214 0.4133 0.129 Uiso 0.466(6) 1 calc R U P B 2
O3S O 0.4917(10) 0.0710(5) 0.2790(4) 0.0445(17) Uani 0.453(4) 1 d D . P B 1
O4S O 0.3338(7) 0.0964(4) 0.1845(4) 0.0455(13) Uani 0.453(4) 1 d D . P B 1
C6S C 0.4497(10) 0.0177(6) 0.2390(5) 0.049(2) Uani 0.453(4) 1 d D . P B 1
H6SA H 0.3835 -0.0027 0.2590 0.059 Uiso 0.453(4) 1 calc R U P B 1
H6SB H 0.5052 -0.0191 0.2338 0.059 Uiso 0.453(4) 1 calc R U P B 1
C7S C 0.4211(11) 0.0488(7) 0.1730(6) 0.048(2) Uani 0.453(4) 1 d D . P B 1
H7SA H 0.4854 0.0728 0.1544 0.057 Uiso 0.453(4) 1 calc R U P B 1
H7SB H 0.3974 0.0125 0.1425 0.057 Uiso 0.453(4) 1 calc R U P B 1
C5S C 0.5253(12) 0.0436(7) 0.3407(6) 0.062(2) Uani 0.453(4) 1 d D . P B 1
H5SA H 0.5829 0.0092 0.3341 0.093 Uiso 0.453(4) 1 calc R U P B 1
H5SB H 0.4624 0.0221 0.3621 0.093 Uiso 0.453(4) 1 calc R U P B 1
H5SC H 0.5535 0.0809 0.3679 0.093 Uiso 0.453(4) 1 calc R U P B 1
C8S C 0.290(2) 0.1274(17) 0.1273(14) 0.062(4) Uani 0.453(4) 1 d D . P B 1
H8SA H 0.2508 0.0927 0.1020 0.094 Uiso 0.453(4) 1 calc R U P B 1
H8SB H 0.3501 0.1464 0.1013 0.094 Uiso 0.453(4) 1 calc R U P B 1
H8SC H 0.2395 0.1644 0.1394 0.094 Uiso 0.453(4) 1 calc R U P B 1
O3Q O 0.4814(8) 0.0611(4) 0.2454(3) 0.0445(17) Uani 0.547(4) 1 d D . P B 2
O4Q O 0.3536(6) 0.1342(3) 0.1546(3) 0.0455(13) Uani 0.547(4) 1 d D . P B 2
C5Q C 0.5090(9) 0.0104(5) 0.2919(6) 0.062(2) Uani 0.547(4) 1 d D . P B 2
H5QA H 0.5771 -0.0125 0.2790 0.093 Uiso 0.547(4) 1 calc R U P B 2
H5QB H 0.4499 -0.0236 0.2945 0.093 Uiso 0.547(4) 1 calc R U P B 2
H5QC H 0.5190 0.0321 0.3343 0.093 Uiso 0.547(4) 1 calc R U P B 2
C6Q C 0.4591(11) 0.0328(5) 0.1831(5) 0.049(2) Uani 0.547(4) 1 d D . P B 2
H6QA H 0.3926 0.0037 0.1849 0.059 Uiso 0.547(4) 1 calc R U P B 2
H6QB H 0.5213 0.0039 0.1687 0.059 Uiso 0.547(4) 1 calc R U P B 2
C7Q C 0.4420(8) 0.0918(4) 0.1362(4) 0.048(2) Uani 0.547(4) 1 d D . P B 2
H7QA H 0.5097 0.1197 0.1341 0.057 Uiso 0.547(4) 1 calc R U P B 2
H7QB H 0.4278 0.0730 0.0924 0.057 Uiso 0.547(4) 1 calc R U P B 2
C8Q C 0.2513(18) 0.1152(14) 0.1257(12) 0.062(4) Uani 0.547(4) 1 d D . P B 2
H8QA H 0.2589 0.1148 0.0785 0.094 Uiso 0.547(4) 1 calc R U P B 2
H8QB H 0.1948 0.1485 0.1382 0.094 Uiso 0.547(4) 1 calc R U P B 2
H8QC H 0.2301 0.0693 0.1408 0.094 Uiso 0.547(4) 1 calc R U P B 2
O5S O 0.3012(10) 0.2855(7) 0.2490(7) 0.045(2) Uani 0.495(4) 1 d D . P B 1
O6S O 0.5064(7) 0.2392(4) 0.2160(4) 0.0433(15) Uani 0.495(4) 1 d D . P B 1
C9S C 0.1864(8) 0.2989(5) 0.2504(6) 0.051(2) Uani 0.495(4) 1 d D . P B 1
H9SA H 0.1740 0.3487 0.2499 0.077 Uiso 0.495(4) 1 calc R U P B 1
H9SB H 0.1548 0.2793 0.2900 0.077 Uiso 0.495(4) 1 calc R U P B 1
H9SC H 0.1516 0.2780 0.2125 0.077 Uiso 0.495(4) 1 calc R U P B 1
C10S C 0.3644(8) 0.3226(5) 0.2049(6) 0.061(2) Uani 0.495(4) 1 d D . P B 1
H10B H 0.3477 0.3722 0.2092 0.073 Uiso 0.495(4) 1 calc R U P B 1
H10C H 0.3452 0.3083 0.1603 0.073 Uiso 0.495(4) 1 calc R U P B 1
C11S C 0.4859(9) 0.3112(5) 0.2159(6) 0.051(3) Uani 0.495(4) 1 d D . P B 1
H11B H 0.5287 0.3336 0.1811 0.061 Uiso 0.495(4) 1 calc R U P B 1
H11C H 0.5082 0.3314 0.2579 0.061 Uiso 0.495(4) 1 calc R U P B 1
C12S C 0.6225(19) 0.229(6) 0.217(2) 0.070(4) Uani 0.495(4) 1 d D . P B 1
H12B H 0.6522 0.2349 0.1735 0.105 Uiso 0.495(4) 1 calc R U P B 1
H12C H 0.6389 0.1828 0.2329 0.105 Uiso 0.495(4) 1 calc R U P B 1
H12D H 0.6560 0.2631 0.2463 0.105 Uiso 0.495(4) 1 calc R U P B 1
O5Q O 0.2810(11) 0.2672(6) 0.2609(7) 0.045(2) Uani 0.505(4) 1 d D . P B 2
O6Q O 0.5076(7) 0.2457(4) 0.2575(4) 0.0433(15) Uani 0.505(4) 1 d D . P B 2
C9Q C 0.2345(9) 0.2928(5) 0.2027(5) 0.051(2) Uani 0.505(4) 1 d D . P B 2
H9QA H 0.2175 0.3417 0.2078 0.077 Uiso 0.505(4) 1 calc R U P B 2
H9QB H 0.1670 0.2674 0.1930 0.077 Uiso 0.505(4) 1 calc R U P B 2
H9QC H 0.2867 0.2868 0.1671 0.077 Uiso 0.505(4) 1 calc R U P B 2
C10Q C 0.3533(8) 0.3152(5) 0.2898(6) 0.061(2) Uani 0.505(4) 1 d D . P B 2
H10D H 0.3628 0.3038 0.3362 0.073 Uiso 0.505(4) 1 calc R U P B 2
H10E H 0.3213 0.3619 0.2869 0.073 Uiso 0.505(4) 1 calc R U P B 2
C11Q C 0.4642(9) 0.3143(5) 0.2563(6) 0.051(3) Uani 0.505(4) 1 d D . P B 2
H11D H 0.4561 0.3300 0.2109 0.061 Uiso 0.505(4) 1 calc R U P B 2
H11E H 0.5151 0.3460 0.2787 0.061 Uiso 0.505(4) 1 calc R U P B 2
C12Q C 0.610(2) 0.234(6) 0.226(2) 0.070(4) Uani 0.505(4) 1 d D . P B 2
H12E H 0.6690 0.2562 0.2508 0.105 Uiso 0.505(4) 1 calc R U P B 2
H12F H 0.6079 0.2546 0.1823 0.105 Uiso 0.505(4) 1 calc R U P B 2
H12G H 0.6242 0.1850 0.2224 0.105 Uiso 0.505(4) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 N1 1.880(3) . ?
Ge1 N2 1.889(3) . ?
N1 C1 1.390(5) . ?
N1 C13 1.436(5) . ?
N2 C2 1.392(5) . ?
N2 C25 1.439(5) . ?
C1 C2 1.417(6) . ?
C1 C5 1.439(6) . ?
C2 C3 1.424(6) . ?
C3 C12 1.440(6) . ?
C3 C4 1.437(6) . ?
C4 C9 1.405(6) . ?
C4 C5 1.436(6) . ?
C5 C6 1.420(6) . ?
C6 C7 1.381(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.436(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.454(7) . ?
C8 H8A 0.9500 . ?
C8 H8B 0.9900 . ?
C8 H8C 0.9900 . ?
C9 C10 1.462(7) . ?
C10 C11 1.470(7) . ?
C10 H10A 0.9900 . ?
C10 H10F 0.9900 . ?
C10 H10G 0.9500 . ?
C11 C12 1.376(6) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.408(6) . ?
C13 C14 1.418(6) . ?
C14 C15 1.399(6) . ?
C14 C19 1.518(6) . ?
C15 C16 1.386(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.397(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.395(7) . ?
C17 H17A 0.9500 . ?
C18 C22 1.514(7) . ?
C19 C20 1.540(8) . ?
C19 C21 1.544(8) . ?
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 1.508(7) . ?
C22 C24 1.541(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 C26 1.407(6) . ?
C25 C30 1.414(7) . ?
C26 C27 1.400(6) . ?
C26 C31 1.521(7) . ?
C27 C28 1.382(8) . ?
C27 H27A 0.9500 . ?
C28 C29 1.387(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.411(8) . ?
C29 H29A 0.9500 . ?
C30 C34 1.521(8) . ?
C31 C33 1.531(7) . ?
C31 C32 1.533(7) . ?
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 1.529(7) . ?
C34 C36 1.531(8) . ?
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 . ?
Na1 O4S 2.214(7) . ?
Na1 O5Q 2.263(15) . ?
Na1 O2Q 2.31(2) . ?
Na1 O2S 2.31(2) . ?
Na1 O6Q 2.333(8) . ?
Na1 O3S 2.378(11) . ?
Na1 O4Q 2.421(7) . ?
Na1 O1Q 2.456(16) . ?
Na1 O6S 2.473(8) . ?
Na1 O1S 2.475(13) . ?
Na1 O3Q 2.489(9) . ?
Na1 O5S 2.518(14) . ?
O1S C1S 1.433(12) . ?
O1S C2S 1.443(11) . ?
O2S C4S 1.426(13) . ?
O2S C3S 1.437(12) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.518(11) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
O1Q C1Q 1.431(13) . ?
O1Q C2Q 1.439(12) . ?
O2Q C4Q 1.427(13) . ?
O2Q C3Q 1.435(13) . ?
C1Q H1QA 0.9800 . ?
C1Q H1QB 0.9800 . ?
C1Q H1QC 0.9800 . ?
C2Q C3Q 1.522(12) . ?
C2Q H2QA 0.9900 . ?
C2Q H2QB 0.9900 . ?
C3Q H3QA 0.9900 . ?
C3Q H3QB 0.9900 . ?
C4Q H4QA 0.9800 . ?
C4Q H4QB 0.9800 . ?
C4Q H4QC 0.9800 . ?
O3S C6S 1.421(10) . ?
O3S C5S 1.441(10) . ?
O4S C8S 1.430(13) . ?
O4S C7S 1.432(10) . ?
C6S C7S 1.533(11) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
O3Q C5Q 1.417(10) . ?
O3Q C6Q 1.427(10) . ?
O4Q C7Q 1.410(9) . ?
O4Q C8Q 1.433(11) . ?
C5Q H5QA 0.9800 . ?
C5Q H5QB 0.9800 . ?
C5Q H5QC 0.9800 . ?
C6Q C7Q 1.516(10) . ?
C6Q H6QA 0.9900 . ?
C6Q H6QB 0.9900 . ?
C7Q H7QA 0.9900 . ?
C7Q H7QB 0.9900 . ?
C8Q H8QA 0.9800 . ?
C8Q H8QB 0.9800 . ?
C8Q H8QC 0.9800 . ?
O5S C10S 1.394(11) . ?
O5S C9S 1.425(12) . ?
O6S C11S 1.421(10) . ?
O6S C12S 1.431(14) . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
C10S C11S 1.517(11) . ?
C10S H10B 0.9900 . ?
C10S H10C 0.9900 . ?
C11S H11B 0.9900 . ?
C11S H11C 0.9900 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C12S H12D 0.9800 . ?
O5Q C10Q 1.416(11) . ?
O5Q C9Q 1.419(11) . ?
O6Q C12Q 1.431(14) . ?
O6Q C11Q 1.437(10) . ?
C9Q H9QA 0.9800 . ?
C9Q H9QB 0.9800 . ?
C9Q H9QC 0.9800 . ?
C10Q C11Q 1.521(11) . ?
C10Q H10D 0.9900 . ?
C10Q H10E 0.9900 . ?
C11Q H11D 0.9900 . ?
C11Q H11E 0.9900 . ?
C12Q H12E 0.9800 . ?
C12Q H12F 0.9800 . ?
C12Q H12G 0.9800 . ?

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 Ge1 N2 84.72(15) . . ?
C1 N1 C13 121.1(3) . . ?
C1 N1 Ge1 113.9(3) . . ?
C13 N1 Ge1 124.9(3) . . ?
C2 N2 C25 122.1(3) . . ?
C2 N2 Ge1 113.7(3) . . ?
C25 N2 Ge1 123.3(3) . . ?
N1 C1 C2 114.0(3) . . ?
N1 C1 C5 136.6(4) . . ?
C2 C1 C5 109.4(4) . . ?
N2 C2 C1 113.6(3) . . ?
N2 C2 C3 136.5(4) . . ?
C1 C2 C3 109.9(4) . . ?
C2 C3 C12 137.8(4) . . ?
C2 C3 C4 104.6(4) . . ?
C12 C3 C4 117.6(4) . . ?
C9 C4 C5 123.7(4) . . ?
C9 C4 C3 124.4(4) . . ?
C5 C4 C3 111.8(4) . . ?
C6 C5 C4 118.3(4) . . ?
C6 C5 C1 137.4(4) . . ?
C4 C5 C1 104.3(4) . . ?
C7 C6 C5 119.4(5) . . ?
C7 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
C6 C7 C8 123.0(5) . . ?
C6 C7 H7A 118.5 . . ?
C8 C7 H7A 118.5 . . ?
C7 C8 C9 118.7(4) . . ?
C7 C8 H8A 120.6 . . ?
C9 C8 H8A 120.6 . . ?
C7 C8 H8B 107.6 . . ?
C9 C8 H8B 107.6 . . ?
C7 C8 H8C 107.6 . . ?
C9 C8 H8C 107.6 . . ?
H8B C8 H8C 107.1 . . ?
C4 C9 C8 116.8(4) . . ?
C4 C9 C10 117.9(4) . . ?
C8 C9 C10 125.2(4) . . ?
C9 C10 C11 116.7(4) . . ?
C9 C10 H10A 108.1 . . ?
C11 C10 H10A 108.1 . . ?
C9 C10 H10F 108.1 . . ?
C11 C10 H10F 108.1 . . ?
H10A C10 H10F 107.3 . . ?
C9 C10 H10G 121.6 . . ?
C11 C10 H10G 121.6 . . ?
C12 C11 C10 123.9(5) . . ?
C12 C11 H11A 118.0 . . ?
C10 C11 H11A 118.0 . . ?
C11 C12 C3 119.4(4) . . ?
C11 C12 H12A 120.3 . . ?
C3 C12 H12A 120.3 . . ?
C18 C13 C14 121.2(4) . . ?
C18 C13 N1 119.5(4) . . ?
C14 C13 N1 119.3(4) . . ?
C15 C14 C13 118.3(4) . . ?
C15 C14 C19 120.1(4) . . ?
C13 C14 C19 121.6(4) . . ?
C16 C15 C14 121.0(5) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C17 120.2(5) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C13 118.5(4) . . ?
C17 C18 C22 120.3(4) . . ?
C13 C18 C22 121.2(4) . . ?
C14 C19 C20 110.7(4) . . ?
C14 C19 C21 112.7(4) . . ?
C20 C19 C21 111.4(5) . . ?
C14 C19 H19A 107.2 . . ?
C20 C19 H19A 107.2 . . ?
C21 C19 H19A 107.2 . . ?
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 . . ?
C23 C22 C18 112.1(4) . . ?
C23 C22 C24 111.0(5) . . ?
C18 C22 C24 112.2(5) . . ?
C23 C22 H22A 107.0 . . ?
C18 C22 H22A 107.0 . . ?
C24 C22 H22A 107.0 . . ?
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 . . ?
C26 C25 C30 122.0(4) . . ?
C26 C25 N2 119.1(4) . . ?
C30 C25 N2 118.9(4) . . ?
C27 C26 C25 118.2(5) . . ?
C27 C26 C31 120.0(5) . . ?
C25 C26 C31 121.8(4) . . ?
C28 C27 C26 121.0(6) . . ?
C28 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C27 C28 C29 120.4(5) . . ?
C27 C28 H28A 119.8 . . ?
C29 C28 H28A 119.8 . . ?
C28 C29 C30 121.3(6) . . ?
C28 C29 H29A 119.4 . . ?
C30 C29 H29A 119.4 . . ?
C29 C30 C25 117.1(6) . . ?
C29 C30 C34 120.7(5) . . ?
C25 C30 C34 122.1(5) . . ?
C26 C31 C33 110.9(4) . . ?
C26 C31 C32 111.7(4) . . ?
C33 C31 C32 110.4(4) . . ?
C26 C31 H31A 107.9 . . ?
C33 C31 H31A 107.9 . . ?
C32 C31 H31A 107.9 . . ?
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 C35 111.7(5) . . ?
C30 C34 C36 111.5(5) . . ?
C35 C34 C36 110.2(4) . . ?
C30 C34 H34A 107.8 . . ?
C35 C34 H34A 107.8 . . ?
C36 C34 H34A 107.8 . . ?
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 . . ?
O5Q Na1 O2Q 95.8(9) . . ?
O4S Na1 O2S 143.0(6) . . ?
O5Q Na1 O6Q 75.0(3) . . ?
O2Q Na1 O6Q 92.5(5) . . ?
O4S Na1 O3S 74.6(3) . . ?
O2S Na1 O3S 86.3(7) . . ?
O5Q Na1 O4Q 96.9(4) . . ?
O2Q Na1 O4Q 165.6(8) . . ?
O6Q Na1 O4Q 97.3(3) . . ?
O5Q Na1 O1Q 90.9(4) . . ?
O2Q Na1 O1Q 72.4(5) . . ?
O6Q Na1 O1Q 158.3(4) . . ?
O4Q Na1 O1Q 100.7(4) . . ?
O4S Na1 O6S 98.2(3) . . ?
O2S Na1 O6S 114.6(4) . . ?
O3S Na1 O6S 93.2(3) . . ?
O4S Na1 O1S 87.6(4) . . ?
O2S Na1 O1S 71.0(4) . . ?
O3S Na1 O1S 113.3(3) . . ?
O6S Na1 O1S 153.4(3) . . ?
O5Q Na1 O3Q 164.1(4) . . ?
O2Q Na1 O3Q 98.2(8) . . ?
O6Q Na1 O3Q 97.0(3) . . ?
O4Q Na1 O3Q 70.2(2) . . ?
O1Q Na1 O3Q 100.4(3) . . ?
O4S Na1 O5S 112.2(4) . . ?
O2S Na1 O5S 96.9(8) . . ?
O3S Na1 O5S 159.3(4) . . ?
O6S Na1 O5S 66.8(3) . . ?
O1S Na1 O5S 87.0(3) . . ?
C1S O1S C2S 111(2) . . ?
C1S O1S Na1 121(2) . . ?
C2S O1S Na1 103.7(10) . . ?
C4S O2S C3S 109.9(16) . . ?
C4S O2S Na1 126.5(12) . . ?
C3S O2S Na1 114.7(10) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C2S C3S 104.7(12) . . ?
O1S C2S H2SA 110.8 . . ?
C3S C2S H2SA 110.8 . . ?
O1S C2S H2SB 110.8 . . ?
C3S C2S H2SB 110.8 . . ?
H2SA C2S H2SB 108.9 . . ?
O2S C3S C2S 108.6(13) . . ?
O2S C3S H3SA 110.0 . . ?
C2S C3S H3SA 110.0 . . ?
O2S C3S H3SB 110.0 . . ?
C2S C3S H3SB 110.0 . . ?
H3SA C3S H3SB 108.3 . . ?
O2S C4S H4SA 109.5 . . ?
O2S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
O2S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C1Q O1Q C2Q 109(3) . . ?
C1Q O1Q Na1 119(3) . . ?
C2Q O1Q Na1 106.0(12) . . ?
C4Q O2Q C3Q 113.0(19) . . ?
C4Q O2Q Na1 123.0(14) . . ?
C3Q O2Q Na1 114.7(12) . . ?
O1Q C1Q H1QA 109.5 . . ?
O1Q C1Q H1QB 109.5 . . ?
H1QA C1Q H1QB 109.5 . . ?
O1Q C1Q H1QC 109.5 . . ?
H1QA C1Q H1QC 109.5 . . ?
H1QB C1Q H1QC 109.5 . . ?
O1Q C2Q C3Q 110.2(15) . . ?
O1Q C2Q H2QA 109.6 . . ?
C3Q C2Q H2QA 109.6 . . ?
O1Q C2Q H2QB 109.6 . . ?
C3Q C2Q H2QB 109.6 . . ?
H2QA C2Q H2QB 108.1 . . ?
O2Q C3Q C2Q 107.4(15) . . ?
O2Q C3Q H3QA 110.2 . . ?
C2Q C3Q H3QA 110.2 . . ?
O2Q C3Q H3QB 110.2 . . ?
C2Q C3Q H3QB 110.2 . . ?
H3QA C3Q H3QB 108.5 . . ?
O2Q C4Q H4QA 109.5 . . ?
O2Q C4Q H4QB 109.5 . . ?
H4QA C4Q H4QB 109.5 . . ?
O2Q C4Q H4QC 109.5 . . ?
H4QA C4Q H4QC 109.5 . . ?
H4QB C4Q H4QC 109.5 . . ?
C6S O3S C5S 110.3(10) . . ?
C6S O3S Na1 105.9(8) . . ?
C5S O3S Na1 123.3(8) . . ?
C8S O4S C7S 114(2) . . ?
C8S O4S Na1 117.5(16) . . ?
C7S O4S Na1 112.2(7) . . ?
O3S C6S C7S 108.1(10) . . ?
O3S C6S Na1 47.8(6) . . ?
C7S C6S Na1 74.5(7) . . ?
O3S C6S H6SA 110.1 . . ?
C7S C6S H6SA 110.1 . . ?
Na1 C6S H6SA 91.4 . . ?
O3S C6S H6SB 110.1 . . ?
C7S C6S H6SB 110.1 . . ?
Na1 C6S H6SB 155.6 . . ?
H6SA C6S H6SB 108.4 . . ?
O4S C7S C6S 106.1(9) . . ?
O4S C7S Na1 42.1(5) . . ?
C6S C7S Na1 76.6(7) . . ?
O4S C7S H7SA 110.5 . . ?
C6S C7S H7SA 110.5 . . ?
Na1 C7S H7SA 94.1 . . ?
O4S C7S H7SB 110.5 . . ?
C6S C7S H7SB 110.5 . . ?
Na1 C7S H7SB 150.7 . . ?
H7SA C7S H7SB 108.7 . . ?
O3S C5S H5SA 109.5 . . ?
O3S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
O3S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
O4S C8S H8SA 109.5 . . ?
O4S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
O4S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C5Q O3Q C6Q 112.8(9) . . ?
C5Q O3Q Na1 124.7(7) . . ?
C6Q O3Q Na1 112.0(6) . . ?
C7Q O4Q C8Q 113.8(16) . . ?
C7Q O4Q Na1 110.4(6) . . ?
C8Q O4Q Na1 121.9(14) . . ?
O3Q C5Q H5QA 109.5 . . ?
O3Q C5Q H5QB 109.5 . . ?
H5QA C5Q H5QB 109.5 . . ?
O3Q C5Q H5QC 109.5 . . ?
H5QA C5Q H5QC 109.5 . . ?
H5QB C5Q H5QC 109.5 . . ?
O3Q C6Q C7Q 108.1(7) . . ?
O3Q C6Q H6QA 110.1 . . ?
C7Q C6Q H6QA 110.1 . . ?
O3Q C6Q H6QB 110.1 . . ?
C7Q C6Q H6QB 110.1 . . ?
H6QA C6Q H6QB 108.4 . . ?
O4Q C7Q C6Q 112.1(8) . . ?
O4Q C7Q H7QA 109.2 . . ?
C6Q C7Q H7QA 109.2 . . ?
O4Q C7Q H7QB 109.2 . . ?
C6Q C7Q H7QB 109.2 . . ?
H7QA C7Q H7QB 107.9 . . ?
O4Q C8Q H8QA 109.5 . . ?
O4Q C8Q H8QB 109.5 . . ?
H8QA C8Q H8QB 109.5 . . ?
O4Q C8Q H8QC 109.5 . . ?
H8QA C8Q H8QC 109.5 . . ?
H8QB C8Q H8QC 109.5 . . ?
C10S O5S C9S 117.6(11) . . ?
C10S O5S Na1 113.9(10) . . ?
C9S O5S Na1 119.0(7) . . ?
C11S O6S C12S 108(5) . . ?
C11S O6S Na1 117.2(7) . . ?
C12S O6S Na1 126(4) . . ?
O5S C9S H9SA 109.5 . . ?
O5S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
O5S C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
O5S C10S C11S 111.6(10) . . ?
O5S C10S H10B 109.3 . . ?
C11S C10S H10B 109.3 . . ?
O5S C10S H10C 109.3 . . ?
C11S C10S H10C 109.3 . . ?
H10B C10S H10C 108.0 . . ?
O6S C11S C10S 108.4(9) . . ?
O6S C11S H11B 110.0 . . ?
C10S C11S H11B 110.0 . . ?
O6S C11S H11C 110.0 . . ?
C10S C11S H11C 110.0 . . ?
H11B C11S H11C 108.4 . . ?
O6S C12S H12B 109.5 . . ?
O6S C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
O6S C12S H12D 109.5 . . ?
H12B C12S H12D 109.5 . . ?
H12C C12S H12D 109.5 . . ?
C10Q O5Q C9Q 112.0(10) . . ?
C10Q O5Q Na1 105.2(8) . . ?
C9Q O5Q Na1 123.4(11) . . ?
C12Q O6Q C11Q 117(5) . . ?
C12Q O6Q Na1 125(5) . . ?
C11Q O6Q Na1 111.1(6) . . ?
O5Q C9Q H9QA 109.5 . . ?
O5Q C9Q H9QB 109.5 . . ?
H9QA C9Q H9QB 109.5 . . ?
O5Q C9Q H9QC 109.5 . . ?
H9QA C9Q H9QC 109.5 . . ?
H9QB C9Q H9QC 109.5 . . ?
O5Q C10Q C11Q 110.8(10) . . ?
O5Q C10Q Na1 47.4(7) . . ?
C11Q C10Q Na1 82.3(6) . . ?
O5Q C10Q H10D 109.5 . . ?
C11Q C10Q H10D 109.5 . . ?
Na1 C10Q H10D 85.4 . . ?
O5Q C10Q H10E 109.5 . . ?
C11Q C10Q H10E 109.5 . . ?
Na1 C10Q H10E 156.8 . . ?
H10D C10Q H10E 108.1 . . ?
O6Q C11Q C10Q 109.3(8) . . ?
O6Q C11Q H11D 109.8 . . ?
C10Q C11Q H11D 109.8 . . ?
O6Q C11Q H11E 109.8 . . ?
C10Q C11Q H11E 109.8 . . ?
H11D C11Q H11E 108.3 . . ?
O6Q C12Q H12E 109.5 . . ?
O6Q C12Q H12F 109.5 . . ?
H12E C12Q H12F 109.5 . . ?
O6Q C12Q H12G 109.5 . . ?
H12E C12Q H12G 109.5 . . ?
H12F C12Q H12G 109.5 . . ?

_refine_diff_density_max         0.306
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_bianbok
_database_code_depnum_ccdc_archive 'CCDC 1957531'
loop_
_audit_author_name
_audit_author_address
'Ekaterina Kozlova'
;GA Razuvaev Institute of Organometallic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-10-04 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H88 B2 K2 N4 O2'
_chemical_formula_weight         1225.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   33.394(3)
_cell_length_b                   33.394(3)
_cell_length_c                   12.3370(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13758(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4116
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      19.81

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             5232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.187
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8578
_exptl_absorpt_correction_T_max  0.9663
_exptl_absorpt_process_details   'SADABS 2014/2'
_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            38965
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         0.862
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             12049
_reflns_number_gt                8868
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1088P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12049
_refine_ls_number_parameters     819
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1753
_refine_ls_wR_factor_gt          0.1604
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.78808(4) 0.45012(4) 0.40463(10) 0.0382(3) Uani 1 1 d . . . . .
K2 K 0.71081(4) 0.53860(4) 0.34898(11) 0.0378(3) Uani 1 1 d . . . . .
O1 O 0.71329(11) 0.47028(12) 0.4378(3) 0.0367(10) Uani 1 1 d . . . . .
O2 O 0.78566(11) 0.51913(12) 0.3192(3) 0.0377(10) Uani 1 1 d . . . . .
B1 B 0.69588(18) 0.4634(2) 0.5283(5) 0.0296(15) Uani 1 1 d . . . . .
B2 B 0.80370(19) 0.5268(2) 0.2271(6) 0.0320(15) Uani 1 1 d . . . . .
N1 N 0.70774(13) 0.43455(14) 0.6150(4) 0.0316(11) Uani 1 1 d . . . . .
N2 N 0.65932(13) 0.48275(13) 0.5750(4) 0.0292(11) Uani 1 1 d . . . . .
N3 N 0.84133(13) 0.50817(13) 0.1834(4) 0.0296(11) Uani 1 1 d . . . . .
N4 N 0.79128(12) 0.55391(14) 0.1401(4) 0.0305(11) Uani 1 1 d . . . . .
C1 C 0.68134(16) 0.43846(17) 0.7018(4) 0.0300(13) Uani 1 1 d . . . . .
C2 C 0.65271(16) 0.46659(17) 0.6782(4) 0.0319(13) Uani 1 1 d . . . . .
C3 C 0.62303(17) 0.46739(19) 0.7656(5) 0.0375(15) Uani 1 1 d . . . . .
C4 C 0.63742(16) 0.43903(17) 0.8428(5) 0.0330(13) Uani 1 1 d . . . . .
C5 C 0.67389(17) 0.42016(17) 0.8066(5) 0.0345(14) Uani 1 1 d . . . . .
C6 C 0.69168(19) 0.39335(19) 0.8739(5) 0.0430(15) Uani 1 1 d . . . . .
H6A H 0.7159 0.3807 0.8530 0.052 Uiso 1 1 calc R U . . .
C7 C 0.6735(2) 0.3842(2) 0.9774(5) 0.0487(18) Uani 1 1 d . . . . .
H7A H 0.6861 0.3655 1.0245 0.058 Uiso 1 1 calc R U . . .
C8 C 0.6391(2) 0.4018(2) 1.0078(5) 0.0501(18) Uani 1 1 d . . . . .
H8A H 0.6278 0.3953 1.0763 0.060 Uiso 1 1 calc R U . . .
C9 C 0.6190(2) 0.42990(19) 0.9406(5) 0.0429(16) Uani 1 1 d . . . . .
C10 C 0.5831(2) 0.4505(2) 0.9626(6) 0.0536(18) Uani 1 1 d . . . . .
H10A H 0.5691 0.4455 1.0281 0.064 Uiso 1 1 calc R U . . .
C11 C 0.5686(2) 0.4774(2) 0.8900(6) 0.056(2) Uani 1 1 d . . . . .
H11A H 0.5444 0.4909 0.9065 0.067 Uiso 1 1 calc R U . . .
C12 C 0.58842(19) 0.4865(2) 0.7889(6) 0.0454(16) Uani 1 1 d . . . . .
H12A H 0.5774 0.5054 0.7399 0.055 Uiso 1 1 calc R U . . .
C13 C 0.74376(16) 0.41257(18) 0.6119(5) 0.0338(14) Uani 1 1 d . . . . .
C14 C 0.74520(18) 0.37686(19) 0.5520(5) 0.0430(15) Uani 1 1 d . . . . .
C15 C 0.7825(2) 0.3590(2) 0.5391(6) 0.0565(19) Uani 1 1 d . . . . .
H15A H 0.7845 0.3337 0.4959 0.068 Uiso 1 1 calc R U . . .
C16 C 0.8171(2) 0.3747(2) 0.5845(6) 0.0561(19) Uani 1 1 d . . . . .
H16A H 0.8433 0.3607 0.5743 0.067 Uiso 1 1 calc R U . . .
C17 C 0.81527(19) 0.4088(2) 0.6442(6) 0.0509(18) Uani 1 1 d . . . . .
H17A H 0.8398 0.4186 0.6822 0.061 Uiso 1 1 calc R U . . .
C18 C 0.77865(17) 0.42907(19) 0.6584(5) 0.0381(14) Uani 1 1 d . . . . .
C19 C 0.7085(2) 0.3600(2) 0.5006(7) 0.057(2) Uani 1 1 d . . . . .
H19A H 0.6849 0.3750 0.5295 0.069 Uiso 1 1 calc R U . . .
C20 C 0.7024(3) 0.3163(3) 0.5255(10) 0.111(4) Uani 1 1 d . U . . .
H20A H 0.6929 0.3133 0.6002 0.166 Uiso 1 1 calc R U . . .
H20B H 0.7278 0.3020 0.5170 0.166 Uiso 1 1 calc R U . . .
H20C H 0.6825 0.3051 0.4756 0.166 Uiso 1 1 calc R U . . .
C21 C 0.7093(3) 0.3655(3) 0.3778(9) 0.089(3) Uani 1 1 d . . . . .
H21A H 0.7111 0.3941 0.3606 0.133 Uiso 1 1 calc R U . . .
H21B H 0.6847 0.3544 0.3464 0.133 Uiso 1 1 calc R U . . .
H21C H 0.7325 0.3515 0.3476 0.133 Uiso 1 1 calc R U . . .
C22 C 0.77767(18) 0.4686(2) 0.7182(5) 0.0441(16) Uani 1 1 d . . . . .
H22A H 0.7490 0.4769 0.7244 0.053 Uiso 1 1 calc R U . . .
C23 C 0.7998(3) 0.5016(2) 0.6567(7) 0.069(2) Uani 1 1 d . . . . .
H23A H 0.7864 0.5065 0.5874 0.104 Uiso 1 1 calc R U . . .
H23B H 0.8275 0.4932 0.6434 0.104 Uiso 1 1 calc R U . . .
H23C H 0.7997 0.5262 0.7000 0.104 Uiso 1 1 calc R U . . .
C24 C 0.7947(2) 0.4655(3) 0.8344(6) 0.069(2) Uani 1 1 d . . . . .
H24A H 0.7784 0.4469 0.8769 0.103 Uiso 1 1 calc R U . . .
H24B H 0.7942 0.4920 0.8686 0.103 Uiso 1 1 calc R U . . .
H24C H 0.8224 0.4557 0.8313 0.103 Uiso 1 1 calc R U . . .
C25 C 0.64175(16) 0.51722(17) 0.5285(5) 0.0309(13) Uani 1 1 d . . . . .
C26 C 0.61791(16) 0.51274(17) 0.4335(5) 0.0318(13) Uani 1 1 d . . . . .
C27 C 0.60590(17) 0.54599(18) 0.3767(5) 0.0401(15) Uani 1 1 d . . . . .
H27A H 0.5884 0.5428 0.3115 0.048 Uiso 1 1 calc R U . . .
C28 C 0.61636(18) 0.58472(19) 0.4126(6) 0.0451(16) Uani 1 1 d . . . . .
H28A H 0.6084 0.6077 0.3726 0.054 Uiso 1 1 calc R U . . .
C29 C 0.63856(17) 0.58895(18) 0.5077(6) 0.0400(15) Uani 1 1 d . . . . .
H29A H 0.6448 0.6150 0.5336 0.048 Uiso 1 1 calc R U . . .
C30 C 0.65176(15) 0.55558(17) 0.5654(5) 0.0321(13) Uani 1 1 d . . . . .
C31 C 0.60438(17) 0.47125(17) 0.3971(5) 0.0354(14) Uani 1 1 d . . . . .
H31A H 0.6167 0.4518 0.4490 0.043 Uiso 1 1 calc R U . . .
C32 C 0.5592(2) 0.4670(2) 0.4098(8) 0.071(2) Uani 1 1 d . . . . .
H32A H 0.5511 0.4398 0.3902 0.106 Uiso 1 1 calc R U . . .
H32B H 0.5457 0.4862 0.3621 0.106 Uiso 1 1 calc R U . . .
H32C H 0.5517 0.4724 0.4852 0.106 Uiso 1 1 calc R U . . .
C33 C 0.6195(3) 0.4604(3) 0.2889(7) 0.076(2) Uani 1 1 d . U . . .
H33A H 0.6477 0.4681 0.2829 0.113 Uiso 1 1 calc R U . . .
H33B H 0.6039 0.4744 0.2334 0.113 Uiso 1 1 calc R U . . .
H33C H 0.6169 0.4314 0.2783 0.113 Uiso 1 1 calc R U . . .
C34 C 0.67768(18) 0.56218(19) 0.6652(5) 0.0401(15) Uani 1 1 d . . . . .
H34A H 0.6824 0.5355 0.6996 0.048 Uiso 1 1 calc R U . . .
C35 C 0.7186(2) 0.5794(3) 0.6326(6) 0.068(2) Uani 1 1 d . . . . .
H35A H 0.7339 0.5590 0.5933 0.102 Uiso 1 1 calc R U . . .
H35B H 0.7333 0.5874 0.6977 0.102 Uiso 1 1 calc R U . . .
H35C H 0.7146 0.6028 0.5857 0.102 Uiso 1 1 calc R U . . .
C36 C 0.6569(3) 0.5888(3) 0.7489(7) 0.073(2) Uani 1 1 d . . . . .
H36A H 0.6740 0.5916 0.8130 0.109 Uiso 1 1 calc R U . . .
H36B H 0.6313 0.5767 0.7700 0.109 Uiso 1 1 calc R U . . .
H36C H 0.6520 0.6153 0.7174 0.109 Uiso 1 1 calc R U . . .
C37 C 0.84744(16) 0.52340(17) 0.0801(5) 0.0331(13) Uani 1 1 d . . . . .
C38 C 0.81795(16) 0.54965(18) 0.0547(5) 0.0324(13) Uani 1 1 d . . . . .
C39 C 0.82566(17) 0.56807(17) -0.0510(5) 0.0355(14) Uani 1 1 d . . . . .
C40 C 0.86265(18) 0.55135(19) -0.0841(5) 0.0402(15) Uani 1 1 d . . . . .
C41 C 0.87759(17) 0.52358(18) -0.0058(5) 0.0382(15) Uani 1 1 d . . . . .
C42 C 0.91416(18) 0.5050(2) -0.0250(6) 0.0482(18) Uani 1 1 d . . . . .
H42A H 0.9251 0.4865 0.0253 0.058 Uiso 1 1 calc R U . . .
C43 C 0.9345(2) 0.5147(2) -0.1222(7) 0.062(2) Uani 1 1 d . . . . .
H43A H 0.9596 0.5022 -0.1360 0.074 Uiso 1 1 calc R U . . .
C44 C 0.9199(2) 0.5411(2) -0.1974(7) 0.060(2) Uani 1 1 d . . . . .
H44A H 0.9348 0.5469 -0.2611 0.072 Uiso 1 1 calc R U . . .
C45 C 0.8821(2) 0.5600(2) -0.1792(6) 0.0513(19) Uani 1 1 d . . . . .
C46 C 0.8621(2) 0.5878(2) -0.2497(6) 0.054(2) Uani 1 1 d . . . . .
H46A H 0.8739 0.5951 -0.3170 0.065 Uiso 1 1 calc R U . . .
C47 C 0.8261(2) 0.6038(2) -0.2193(5) 0.055(2) Uani 1 1 d . . . . .
H47A H 0.8133 0.6219 -0.2677 0.066 Uiso 1 1 calc R U . . .
C48 C 0.8067(2) 0.59488(19) -0.1185(5) 0.0415(15) Uani 1 1 d . . . . .
H48A H 0.7820 0.6069 -0.0992 0.050 Uiso 1 1 calc R U . . .
C49 C 0.85908(15) 0.47358(16) 0.2336(5) 0.0303(13) Uani 1 1 d . . . . .
C50 C 0.85105(17) 0.43532(18) 0.1965(6) 0.0397(15) Uani 1 1 d . . . . .
C51 C 0.86474(19) 0.40300(18) 0.2550(6) 0.0484(18) Uani 1 1 d . . . . .
H51A H 0.8601 0.3754 0.2263 0.058 Uiso 1 1 calc R U . . .
C52 C 0.88528(18) 0.40761(19) 0.3507(7) 0.0519(19) Uani 1 1 d . . . . .
H52A H 0.8935 0.3850 0.3917 0.062 Uiso 1 1 calc R U . . .
C53 C 0.89369(17) 0.44614(18) 0.3857(6) 0.0464(17) Uani 1 1 d . . . . .
H53A H 0.9080 0.4496 0.4515 0.056 Uiso 1 1 calc R U . . .
C54 C 0.88200(16) 0.47960(17) 0.3285(5) 0.0369(15) Uani 1 1 d . . . . .
C55 C 0.82613(18) 0.42782(18) 0.0926(6) 0.0423(15) Uani 1 1 d . . . . .
H55A H 0.8204 0.4543 0.0579 0.051 Uiso 1 1 calc R U . . .
C56 C 0.7866(2) 0.4083(3) 0.1221(7) 0.069(2) Uani 1 1 d . . . . .
H56A H 0.7719 0.4016 0.0557 0.104 Uiso 1 1 calc R U . . .
H56B H 0.7707 0.4268 0.1661 0.104 Uiso 1 1 calc R U . . .
H56C H 0.7917 0.3837 0.1634 0.104 Uiso 1 1 calc R U . . .
C57 C 0.8490(2) 0.4023(2) 0.0124(7) 0.070(2) Uani 1 1 d . . . . .
H57A H 0.8729 0.4167 -0.0116 0.104 Uiso 1 1 calc R U . . .
H57B H 0.8319 0.3965 -0.0502 0.104 Uiso 1 1 calc R U . . .
H57C H 0.8569 0.3771 0.0472 0.104 Uiso 1 1 calc R U . . .
C58 C 0.89404(17) 0.52112(18) 0.3634(5) 0.0402(15) Uani 1 1 d . . . . .
H58A H 0.8739 0.5410 0.3369 0.048 Uiso 1 1 calc R U . . .
C59 C 0.8995(3) 0.5258(3) 0.4896(7) 0.087(3) Uani 1 1 d . U . . .
H59A H 0.8735 0.5228 0.5255 0.131 Uiso 1 1 calc R U . . .
H59B H 0.9105 0.5523 0.5057 0.131 Uiso 1 1 calc R U . . .
H59C H 0.9179 0.5051 0.5161 0.131 Uiso 1 1 calc R U . . .
C60 C 0.9342(3) 0.5309(2) 0.3176(7) 0.072(3) Uani 1 1 d . . . . .
H60A H 0.9340 0.5263 0.2392 0.108 Uiso 1 1 calc R U . . .
H60B H 0.9545 0.5138 0.3515 0.108 Uiso 1 1 calc R U . . .
H60C H 0.9404 0.5591 0.3322 0.108 Uiso 1 1 calc R U . . .
C61 C 0.75400(15) 0.57476(17) 0.1404(5) 0.0302(13) Uani 1 1 d . . . . .
C62 C 0.75038(18) 0.60971(18) 0.1998(6) 0.0409(15) Uani 1 1 d . . . . .
C63 C 0.7126(2) 0.6266(2) 0.2121(7) 0.058(2) Uani 1 1 d . . . . .
H63A H 0.7097 0.6523 0.2528 0.069 Uiso 1 1 calc R U . . .
C64 C 0.67932(18) 0.6091(2) 0.1654(6) 0.0482(17) Uani 1 1 d . . . . .
H64A H 0.6524 0.6218 0.1734 0.058 Uiso 1 1 calc R U . . .
C65 C 0.68355(18) 0.5749(2) 0.1060(5) 0.0450(16) Uani 1 1 d . . . . .
H65A H 0.6595 0.5633 0.0692 0.054 Uiso 1 1 calc R U . . .
C66 C 0.72025(16) 0.55645(18) 0.0918(4) 0.0346(14) Uani 1 1 d . . . . .
C67 C 0.7868(2) 0.6289(2) 0.2523(7) 0.063(2) Uani 1 1 d . . . . .
H67A H 0.8106 0.6129 0.2293 0.076 Uiso 1 1 calc R U . . .
C68 C 0.7931(3) 0.6707(3) 0.2112(15) 0.142(6) Uani 1 1 d . . . . .
H68A H 0.7904 0.6710 0.1321 0.213 Uiso 1 1 calc R U . . .
H68B H 0.8199 0.6799 0.2314 0.213 Uiso 1 1 calc R U . . .
H68C H 0.7730 0.6886 0.2433 0.213 Uiso 1 1 calc DR U . . .
C69 C 0.7838(3) 0.6253(3) 0.3798(8) 0.092(3) Uani 1 1 d . U . . .
H69A H 0.7798 0.5972 0.3998 0.138 Uiso 1 1 calc R U . . .
H69B H 0.7611 0.6413 0.4058 0.138 Uiso 1 1 calc R U . . .
H69C H 0.8086 0.6351 0.4127 0.138 Uiso 1 1 calc R U . . .
C70 C 0.72333(19) 0.5173(2) 0.0347(5) 0.0451(16) Uani 1 1 d . . . . .
H70A H 0.7524 0.5102 0.0288 0.054 Uiso 1 1 calc R U . . .
C71 C 0.7062(3) 0.5189(3) -0.0795(6) 0.069(2) Uani 1 1 d . . . . .
H71A H 0.7207 0.5390 -0.1220 0.103 Uiso 1 1 calc R U . . .
H71B H 0.6778 0.5262 -0.0761 0.103 Uiso 1 1 calc R U . . .
H71C H 0.7089 0.4926 -0.1140 0.103 Uiso 1 1 calc R U . . .
C72 C 0.7026(2) 0.4841(2) 0.0977(7) 0.065(2) Uani 1 1 d . . . . .
H72A H 0.7135 0.4830 0.1714 0.098 Uiso 1 1 calc R U . . .
H72B H 0.7072 0.4584 0.0614 0.098 Uiso 1 1 calc R U . . .
H72C H 0.6738 0.4895 0.1009 0.098 Uiso 1 1 calc R U . . .
C1S C 0.7476(7) 0.2927(8) 0.9692(17) 0.126(5) Uani 0.5 1 d DG U P A 1
C2S C 0.7076(8) 0.2877(9) 0.942(2) 0.183(7) Uani 0.5 1 d DG U P A 1
H2SA H 0.6990 0.2915 0.8692 0.220 Uiso 0.5 1 calc R U P A 1
C3S C 0.6799(7) 0.2771(11) 1.021(3) 0.186(8) Uani 0.5 1 d DG U P A 1
H3SA H 0.6525 0.2736 1.0026 0.223 Uiso 0.5 1 calc R U P A 1
C4S C 0.6924(9) 0.2715(10) 1.128(2) 0.154(5) Uani 0.5 1 d DG U P A 1
H4SA H 0.6735 0.2642 1.1818 0.185 Uiso 0.5 1 calc R U P A 1
C5S C 0.7324(9) 0.2765(9) 1.1549(17) 0.184(8) Uani 0.5 1 d DG U P A 1
H5SA H 0.7409 0.2727 1.2276 0.221 Uiso 0.5 1 calc R U P A 1
C6S C 0.7601(7) 0.2871(9) 1.0757(19) 0.192(8) Uani 0.5 1 d DG U P A 1
H6SA H 0.7875 0.2905 1.0943 0.231 Uiso 0.5 1 calc R U P A 1
C7S C 0.7796(9) 0.3010(13) 0.884(2) 0.114(5) Uani 0.5 1 d D U P A 1
H7SA H 0.7772 0.2815 0.8249 0.171 Uiso 0.5 1 calc R U P A 1
H7SB H 0.8062 0.2989 0.9168 0.171 Uiso 0.5 1 calc R U P A 1
H7SC H 0.7759 0.3281 0.8547 0.171 Uiso 0.5 1 calc R U P A 1
C1Q C 0.7521(7) 0.3003(7) 0.9406(17) 0.126(5) Uani 0.5 1 d DG U P B 2
C2Q C 0.7161(8) 0.2821(6) 0.9130(18) 0.183(7) Uani 0.5 1 d DG . P B 2
H2QA H 0.7096 0.2779 0.8390 0.220 Uiso 0.5 1 calc R U P B 2
C3Q C 0.6898(7) 0.2699(9) 0.994(2) 0.186(8) Uani 0.5 1 d DG . P B 2
H3QA H 0.6652 0.2574 0.9750 0.223 Uiso 0.5 1 calc R U P B 2
C4Q C 0.6994(9) 0.2761(10) 1.102(2) 0.154(5) Uani 0.5 1 d DG . P B 2
H4QA H 0.6814 0.2678 1.1574 0.185 Uiso 0.5 1 calc R U P B 2
C5Q C 0.7354(9) 0.2943(7) 1.1297(16) 0.184(8) Uani 0.5 1 d DG . P B 2
H5QA H 0.7420 0.2985 1.2037 0.221 Uiso 0.5 1 calc R U P B 2
C6Q C 0.7618(7) 0.3064(7) 1.0489(18) 0.192(8) Uani 0.5 1 d DG . P B 2
H6QA H 0.7864 0.3189 1.0677 0.231 Uiso 0.5 1 calc R U P B 2
C7Q C 0.7817(9) 0.3045(12) 0.847(2) 0.114(5) Uani 0.5 1 d D . P B 2
H7QA H 0.7737 0.3270 0.8012 0.171 Uiso 0.5 1 calc R U P B 2
H7QB H 0.7818 0.2798 0.8043 0.171 Uiso 0.5 1 calc R U P B 2
H7QC H 0.8086 0.3093 0.8762 0.171 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O2 2.536(4) . ?
K1 O1 2.619(4) . ?
K1 C13 3.209(6) . ?
K1 C18 3.224(6) . ?
K1 C49 3.269(6) . ?
K1 C50 3.356(6) . ?
K1 C14 3.367(7) . ?
K1 C17 3.387(7) . ?
K1 B2 3.408(7) . ?
K1 C54 3.419(6) . ?
K1 B1 3.465(6) . ?
K1 C15 3.472(8) . ?
K2 O1 2.533(4) . ?
K2 O2 2.609(4) . ?
K2 C61 3.187(5) . ?
K2 C66 3.243(6) . ?
K2 C25 3.276(6) . ?
K2 C62 3.282(7) . ?
K2 C65 3.359(6) . ?
K2 C30 3.368(6) . ?
K2 B1 3.383(7) . ?
K2 C63 3.389(8) . ?
K2 C26 3.385(5) . ?
K2 C64 3.431(7) . ?
O1 B1 1.279(8) . ?
O2 B2 1.310(8) . ?
B1 N1 1.494(8) . ?
B1 N2 1.497(8) . ?
B2 N4 1.465(8) . ?
B2 N3 1.502(8) . ?
N1 C1 1.394(7) . ?
N1 C13 1.410(7) . ?
N2 C2 1.401(7) . ?
N2 C25 1.414(7) . ?
N3 C37 1.387(8) . ?
N3 C49 1.439(7) . ?
N4 C38 1.387(7) . ?
N4 C61 1.427(7) . ?
C1 C2 1.372(8) . ?
C1 C5 1.451(8) . ?
C2 C3 1.465(8) . ?
C3 C12 1.351(9) . ?
C3 C4 1.426(9) . ?
C4 C9 1.389(8) . ?
C4 C5 1.442(8) . ?
C5 C6 1.357(9) . ?
C6 C7 1.446(9) . ?
C6 H6A 0.9500 . ?
C7 C8 1.347(10) . ?
C7 H7A 0.9500 . ?
C8 C9 1.420(10) . ?
C8 H8A 0.9500 . ?
C9 C10 1.405(10) . ?
C10 C11 1.359(11) . ?
C10 H10A 0.9500 . ?
C11 C12 1.444(10) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.404(9) . ?
C13 C18 1.411(8) . ?
C14 C15 1.391(9) . ?
C14 C19 1.490(9) . ?
C15 C16 1.387(10) . ?
C15 H15A 1.0000 . ?
C16 C17 1.356(10) . ?
C16 H16A 1.0000 . ?
C17 C18 1.409(8) . ?
C17 H17A 1.0000 . ?
C18 C22 1.512(9) . ?
C19 C20 1.506(13) . ?
C19 C21 1.526(13) . ?
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 1.528(10) . ?
C22 C24 1.546(9) . ?
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 1.400(8) . ?
C25 C26 1.424(8) . ?
C26 C27 1.373(8) . ?
C26 C31 1.525(8) . ?
C27 C28 1.411(9) . ?
C27 H27A 1.0000 . ?
C28 C29 1.395(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.394(9) . ?
C29 H29A 0.9500 . ?
C30 C34 1.521(8) . ?
C31 C33 1.473(10) . ?
C31 C32 1.523(9) . ?
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 1.530(9) . ?
C34 C35 1.535(9) . ?
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 1.355(8) . ?
C37 C41 1.462(8) . ?
C38 C39 1.465(8) . ?
C39 C48 1.377(9) . ?
C39 C40 1.416(9) . ?
C40 C45 1.371(9) . ?
C40 C41 1.429(10) . ?
C41 C42 1.390(8) . ?
C42 C43 1.415(11) . ?
C42 H42A 0.9500 . ?
C43 C44 1.371(12) . ?
C43 H43A 0.9500 . ?
C44 C45 1.429(11) . ?
C44 H44A 0.9500 . ?
C45 C46 1.437(11) . ?
C46 C47 1.368(11) . ?
C46 H46A 0.9500 . ?
C47 C48 1.434(9) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C50 1.384(8) . ?
C49 C54 1.413(9) . ?
C50 C51 1.377(9) . ?
C50 C55 1.548(9) . ?
C51 C52 1.373(10) . ?
C51 H51A 1.0000 . ?
C52 C53 1.386(9) . ?
C52 H52A 0.9500 . ?
C53 C54 1.378(9) . ?
C53 H53A 0.9500 . ?
C54 C58 1.507(8) . ?
C55 C57 1.512(10) . ?
C55 C56 1.518(9) . ?
C55 H55A 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.491(9) . ?
C58 C59 1.575(11) . ?
C58 H58A 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.384(8) . ?
C61 C66 1.415(8) . ?
C62 C63 1.388(9) . ?
C62 C67 1.519(9) . ?
C63 C64 1.383(10) . ?
C63 H63A 1.0000 . ?
C64 C65 1.365(10) . ?
C64 H64A 1.0000 . ?
C65 C66 1.382(8) . ?
C65 H65A 1.0000 . ?
C66 C70 1.490(9) . ?
C67 C68 1.500(14) . ?
C67 C69 1.581(13) . ?
C67 H67A 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C72 1.519(10) . ?
C70 C71 1.522(10) . ?
C70 H70A 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.526(12) . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C1Q C2Q 1.3900 . ?
C1Q C6Q 1.3900 . ?
C1Q C7Q 1.523(12) . ?
C2Q C3Q 1.3900 . ?
C2Q H2QA 0.9500 . ?
C3Q C4Q 1.3900 . ?
C3Q H3QA 0.9500 . ?
C4Q C5Q 1.3900 . ?
C4Q H4QA 0.9500 . ?
C5Q C6Q 1.3900 . ?
C5Q H5QA 0.9500 . ?
C6Q H6QA 0.9500 . ?
C7Q H7QA 0.9800 . ?
C7Q H7QB 0.9800 . ?
C7Q H7QC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 K1 O1 78.52(12) . . ?
O2 K1 C13 132.20(14) . . ?
O1 K1 C13 62.37(13) . . ?
O2 K1 C18 126.79(16) . . ?
O1 K1 C18 79.12(14) . . ?
C13 K1 C18 25.33(15) . . ?
O2 K1 C49 62.41(13) . . ?
O1 K1 C49 136.96(13) . . ?
C13 K1 C49 160.44(15) . . ?
C18 K1 C49 138.57(15) . . ?
O2 K1 C50 80.53(14) . . ?
O1 K1 C50 139.02(15) . . ?
C13 K1 C50 147.26(15) . . ?
C18 K1 C50 140.55(15) . . ?
C49 K1 C50 24.06(14) . . ?
O2 K1 C14 150.60(14) . . ?
O1 K1 C14 72.36(14) . . ?
C13 K1 C14 24.49(15) . . ?
C18 K1 C14 43.60(16) . . ?
C49 K1 C14 146.20(14) . . ?
C50 K1 C14 124.93(15) . . ?
O2 K1 C17 137.92(17) . . ?
O1 K1 C17 102.96(14) . . ?
C13 K1 C17 43.03(15) . . ?
C18 K1 C17 24.46(15) . . ?
C49 K1 C17 117.81(15) . . ?
C50 K1 C17 116.09(16) . . ?
C14 K1 C17 49.20(16) . . ?
O2 K1 B2 19.14(14) . . ?
O1 K1 B2 93.06(14) . . ?
C13 K1 B2 151.14(16) . . ?
C18 K1 B2 143.37(17) . . ?
C49 K1 B2 45.12(15) . . ?
C50 K1 B2 61.51(16) . . ?
C14 K1 B2 163.22(16) . . ?
C17 K1 B2 145.69(18) . . ?
O2 K1 C54 69.71(13) . . ?
O1 K1 C54 147.54(14) . . ?
C13 K1 C54 138.97(15) . . ?
C18 K1 C54 114.78(15) . . ?
C49 K1 C54 24.26(15) . . ?
C50 K1 C54 42.04(15) . . ?
C14 K1 C54 138.38(15) . . ?
C17 K1 C54 96.39(16) . . ?
B2 K1 C54 57.78(15) . . ?
O2 K1 B1 92.19(14) . . ?
O1 K1 B1 18.33(14) . . ?
C13 K1 B1 44.73(15) . . ?
C18 K1 B1 60.90(15) . . ?
C49 K1 B1 153.89(15) . . ?
C50 K1 B1 155.87(16) . . ?
C14 K1 B1 58.51(15) . . ?
C17 K1 B1 84.63(16) . . ?
B2 K1 B1 108.82(16) . . ?
C54 K1 B1 154.07(15) . . ?
O2 K1 C15 173.68(15) . . ?
O1 K1 C15 95.72(15) . . ?
C13 K1 C15 41.58(16) . . ?
C18 K1 C15 48.66(17) . . ?
C49 K1 C15 123.88(15) . . ?
C50 K1 C15 105.68(16) . . ?
C14 K1 C15 23.41(15) . . ?
C17 K1 C15 40.49(19) . . ?
B2 K1 C15 166.80(17) . . ?
C54 K1 C15 115.65(16) . . ?
B1 K1 C15 81.63(16) . . ?
O1 K2 O2 78.76(12) . . ?
O1 K2 C61 132.52(14) . . ?
O2 K2 C61 63.07(13) . . ?
O1 K2 C66 125.84(15) . . ?
O2 K2 C66 79.33(14) . . ?
C61 K2 C66 25.41(14) . . ?
O1 K2 C25 62.24(13) . . ?
O2 K2 C25 135.68(14) . . ?
C61 K2 C25 161.23(14) . . ?
C66 K2 C25 140.32(14) . . ?
O1 K2 C62 151.80(14) . . ?
O2 K2 C62 73.47(14) . . ?
C61 K2 C62 24.64(15) . . ?
C66 K2 C62 43.90(15) . . ?
C25 K2 C62 145.10(15) . . ?
O1 K2 C65 136.03(17) . . ?
O2 K2 C65 102.93(14) . . ?
C61 K2 C65 42.74(15) . . ?
C66 K2 C65 24.09(14) . . ?
C25 K2 C65 119.41(15) . . ?
C62 K2 C65 49.30(16) . . ?
O1 K2 C30 80.08(13) . . ?
O2 K2 C30 135.63(14) . . ?
C61 K2 C30 147.28(15) . . ?
C66 K2 C30 143.28(15) . . ?
C25 K2 C30 24.28(14) . . ?
C62 K2 C30 123.95(15) . . ?
C65 K2 C30 119.23(15) . . ?
O1 K2 B1 18.79(14) . . ?
O2 K2 B1 92.78(14) . . ?
C61 K2 B1 151.13(15) . . ?
C66 K2 B1 142.21(16) . . ?
C25 K2 B1 44.97(14) . . ?
C62 K2 B1 164.35(16) . . ?
C65 K2 B1 144.20(17) . . ?
C30 K2 B1 61.33(15) . . ?
O1 K2 C63 174.86(16) . . ?
O2 K2 C63 97.38(15) . . ?
C61 K2 C63 42.37(16) . . ?
C66 K2 C63 49.58(17) . . ?
C25 K2 C63 122.58(16) . . ?
C62 K2 C63 23.96(15) . . ?
C65 K2 C63 41.21(18) . . ?
C30 K2 C63 105.05(16) . . ?
B1 K2 C63 166.35(17) . . ?
O1 K2 C26 70.53(13) . . ?
O2 K2 C26 149.09(14) . . ?
C61 K2 C26 139.47(15) . . ?
C66 K2 C26 115.93(14) . . ?
C25 K2 C26 24.62(14) . . ?
C62 K2 C26 136.58(15) . . ?
C65 K2 C26 96.81(15) . . ?
C30 K2 C26 42.44(13) . . ?
B1 K2 C26 58.27(15) . . ?
C63 K2 C26 113.03(15) . . ?
O1 K2 C64 156.00(16) . . ?
O2 K2 C64 111.81(14) . . ?
C61 K2 C64 49.16(14) . . ?
C66 K2 C64 42.11(16) . . ?
C25 K2 C64 112.32(15) . . ?
C62 K2 C64 42.02(15) . . ?
C65 K2 C64 23.17(16) . . ?
C30 K2 C64 103.20(16) . . ?
B1 K2 C64 153.56(15) . . ?
C63 K2 C64 23.38(17) . . ?
C26 K2 C64 95.59(15) . . ?
B1 O1 K2 121.6(4) . . ?
B1 O1 K1 121.6(4) . . ?
K2 O1 K1 101.26(14) . . ?
B2 O2 K1 121.5(4) . . ?
B2 O2 K2 120.9(4) . . ?
K1 O2 K2 101.44(14) . . ?
O1 B1 N1 128.3(5) . . ?
O1 B1 N2 129.0(6) . . ?
N1 B1 N2 102.6(5) . . ?
O1 B1 K2 39.6(3) . . ?
N1 B1 K2 155.3(4) . . ?
N2 B1 K2 93.0(3) . . ?
O1 B1 K1 40.1(3) . . ?
N1 B1 K1 89.8(3) . . ?
N2 B1 K1 161.8(4) . . ?
K2 B1 K1 71.11(13) . . ?
O2 B2 N4 128.7(5) . . ?
O2 B2 N3 128.0(5) . . ?
N4 B2 N3 103.3(5) . . ?
O2 B2 K1 39.4(3) . . ?
N4 B2 K1 153.1(4) . . ?
N3 B2 K1 92.8(3) . . ?
O2 B2 K2 40.2(3) . . ?
N4 B2 K2 89.6(3) . . ?
N3 B2 K2 162.0(4) . . ?
K1 B2 K2 70.76(13) . . ?
C1 N1 C13 127.6(5) . . ?
C1 N1 B1 108.8(4) . . ?
C13 N1 B1 122.9(5) . . ?
C2 N2 C25 128.1(5) . . ?
C2 N2 B1 108.2(5) . . ?
C25 N2 B1 122.2(4) . . ?
C37 N3 C49 129.0(5) . . ?
C37 N3 B2 107.6(5) . . ?
C49 N3 B2 121.4(5) . . ?
C38 N4 C61 127.7(5) . . ?
C38 N4 B2 108.1(4) . . ?
C61 N4 B2 123.2(5) . . ?
C2 C1 N1 110.0(5) . . ?
C2 C1 C5 111.0(5) . . ?
N1 C1 C5 138.9(5) . . ?
C1 C2 N2 110.3(5) . . ?
C1 C2 C3 109.1(5) . . ?
N2 C2 C3 140.3(6) . . ?
C12 C3 C4 117.4(6) . . ?
C12 C3 C2 138.0(7) . . ?
C4 C3 C2 104.5(5) . . ?
C9 C4 C3 125.2(6) . . ?
C9 C4 C5 123.2(6) . . ?
C3 C4 C5 111.6(5) . . ?
C6 C5 C4 117.9(6) . . ?
C6 C5 C1 138.3(6) . . ?
C4 C5 C1 103.7(5) . . ?
C5 C6 C7 119.7(6) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C8 C7 C6 120.8(7) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C7 C8 C9 122.0(6) . . ?
C7 C8 H8A 119.0 . . ?
C9 C8 H8A 119.0 . . ?
C4 C9 C10 116.0(6) . . ?
C4 C9 C8 116.2(6) . . ?
C10 C9 C8 127.7(6) . . ?
C11 C10 C9 120.0(6) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 123.0(6) . . ?
C10 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C3 C12 C11 118.4(7) . . ?
C3 C12 H12A 120.8 . . ?
C11 C12 H12A 120.8 . . ?
C14 C13 C18 121.2(5) . . ?
C14 C13 N1 119.1(5) . . ?
C18 C13 N1 119.4(5) . . ?
C14 C13 K1 84.1(4) . . ?
C18 C13 K1 77.9(3) . . ?
N1 C13 K1 102.2(3) . . ?
C15 C14 C13 117.1(6) . . ?
C15 C14 C19 121.7(6) . . ?
C13 C14 C19 121.2(5) . . ?
C15 C14 K1 82.5(4) . . ?
C13 C14 K1 71.4(3) . . ?
C19 C14 K1 113.2(5) . . ?
C16 C15 C14 122.5(7) . . ?
C16 C15 K1 79.4(4) . . ?
C14 C15 K1 74.1(4) . . ?
C16 C15 H15A 118.7 . . ?
C14 C15 H15A 118.7 . . ?
K1 C15 H15A 118.7 . . ?
C17 C16 C15 120.0(6) . . ?
C17 C16 K1 74.2(4) . . ?
C15 C16 K1 77.6(4) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
K1 C16 H16A 120.0 . . ?
C16 C17 C18 120.7(6) . . ?
C16 C17 K1 83.1(4) . . ?
C18 C17 K1 71.3(3) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
K1 C17 H17A 119.6 . . ?
C13 C18 C17 118.6(6) . . ?
C13 C18 C22 121.4(5) . . ?
C17 C18 C22 120.0(6) . . ?
C13 C18 K1 76.7(3) . . ?
C17 C18 K1 84.2(4) . . ?
C22 C18 K1 106.6(4) . . ?
C14 C19 C20 113.0(8) . . ?
C14 C19 C21 111.3(6) . . ?
C20 C19 C21 108.8(8) . . ?
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 C23 112.1(6) . . ?
C18 C22 C24 112.7(6) . . ?
C23 C22 C24 109.3(6) . . ?
C18 C22 H22A 107.5 . . ?
C23 C22 H22A 107.5 . . ?
C24 C22 H22A 107.5 . . ?
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 . . ?
C30 C25 N2 120.9(5) . . ?
C30 C25 C26 119.8(5) . . ?
N2 C25 C26 118.7(5) . . ?
C30 C25 K2 81.5(3) . . ?
N2 C25 K2 99.2(3) . . ?
C26 C25 K2 82.0(3) . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 C31 119.9(5) . . ?
C25 C26 C31 120.2(5) . . ?
C27 C26 K2 84.5(3) . . ?
C25 C26 K2 73.4(3) . . ?
C31 C26 K2 114.4(3) . . ?
C26 C27 C28 120.5(6) . . ?
C26 C27 K2 72.7(3) . . ?
C28 C27 K2 81.3(3) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
K2 C27 H27A 119.7 . . ?
C29 C28 C27 119.3(6) . . ?
C29 C28 H28A 120.4 . . ?
C27 C28 H28A 120.4 . . ?
C28 C29 C30 121.1(6) . . ?
C28 C29 K2 81.3(4) . . ?
C30 C29 K2 71.7(3) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
K2 C29 H29A 118.2 . . ?
C29 C30 C25 119.3(5) . . ?
C29 C30 C34 118.5(5) . . ?
C25 C30 C34 122.1(5) . . ?
C29 C30 K2 85.1(4) . . ?
C25 C30 K2 74.2(3) . . ?
C34 C30 K2 109.5(3) . . ?
C33 C31 C32 114.2(6) . . ?
C33 C31 C26 112.9(6) . . ?
C32 C31 C26 110.3(5) . . ?
C33 C31 H31A 106.3 . . ?
C32 C31 H31A 106.3 . . ?
C26 C31 H31A 106.3 . . ?
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 111.9(5) . . ?
C30 C34 C35 110.3(5) . . ?
C36 C34 C35 111.3(6) . . ?
C30 C34 H34A 107.7 . . ?
C36 C34 H34A 107.7 . . ?
C35 C34 H34A 107.7 . . ?
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 . . ?
C38 C37 N3 110.1(5) . . ?
C38 C37 C41 109.3(5) . . ?
N3 C37 C41 140.2(6) . . ?
C37 C38 N4 110.9(5) . . ?
C37 C38 C39 110.5(5) . . ?
N4 C38 C39 138.3(6) . . ?
C48 C39 C40 118.8(6) . . ?
C48 C39 C38 137.0(6) . . ?
C40 C39 C38 104.2(5) . . ?
C45 C40 C39 125.2(7) . . ?
C45 C40 C41 123.3(6) . . ?
C39 C40 C41 111.4(5) . . ?
C42 C41 C40 118.7(6) . . ?
C42 C41 C37 136.7(7) . . ?
C40 C41 C37 104.6(5) . . ?
C41 C42 C43 117.8(7) . . ?
C41 C42 H42A 121.1 . . ?
C43 C42 H42A 121.1 . . ?
C44 C43 C42 123.3(7) . . ?
C44 C43 H43A 118.4 . . ?
C42 C43 H43A 118.4 . . ?
C43 C44 C45 119.4(7) . . ?
C43 C44 H44A 120.3 . . ?
C45 C44 H44A 120.3 . . ?
C40 C45 C46 115.7(7) . . ?
C40 C45 C44 117.4(8) . . ?
C46 C45 C44 126.9(7) . . ?
C47 C46 C45 119.7(7) . . ?
C47 C46 H46A 120.2 . . ?
C45 C46 H46A 120.2 . . ?
C46 C47 C48 123.5(7) . . ?
C46 C47 H47A 118.2 . . ?
C48 C47 H47A 118.2 . . ?
C39 C48 C47 117.0(6) . . ?
C39 C48 H48A 121.5 . . ?
C47 C48 H48A 121.5 . . ?
C50 C49 C54 120.7(5) . . ?
C50 C49 N3 121.3(5) . . ?
C54 C49 N3 117.8(5) . . ?
C50 C49 K1 81.5(3) . . ?
C54 C49 K1 83.8(3) . . ?
N3 C49 K1 99.9(3) . . ?
C51 C50 C49 119.0(6) . . ?
C51 C50 C55 119.1(5) . . ?
C49 C50 C55 121.8(6) . . ?
C51 C50 K1 85.5(4) . . ?
C49 C50 K1 74.5(3) . . ?
C55 C50 K1 108.7(3) . . ?
C52 C51 C50 121.9(6) . . ?
C52 C51 K1 82.1(4) . . ?
C50 C51 K1 71.6(4) . . ?
C52 C51 H51A 119.0 . . ?
C50 C51 H51A 119.0 . . ?
K1 C51 H51A 119.0 . . ?
C51 C52 C53 118.2(6) . . ?
C51 C52 H52A 120.9 . . ?
C53 C52 H52A 120.9 . . ?
C54 C53 C52 122.4(7) . . ?
C54 C53 K1 73.8(3) . . ?
C52 C53 K1 81.6(4) . . ?
C54 C53 H53A 118.8 . . ?
C52 C53 H53A 118.8 . . ?
K1 C53 H53A 116.2 . . ?
C53 C54 C49 117.5(5) . . ?
C53 C54 C58 121.6(6) . . ?
C49 C54 C58 120.8(5) . . ?
C53 C54 K1 83.4(4) . . ?
C49 C54 K1 71.9(3) . . ?
C58 C54 K1 115.6(4) . . ?
C57 C55 C56 110.7(6) . . ?
C57 C55 C50 111.2(5) . . ?
C56 C55 C50 109.8(6) . . ?
C57 C55 H55A 108.3 . . ?
C56 C55 H55A 108.3 . . ?
C50 C55 H55A 108.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C58 C54 109.5(5) . . ?
C60 C58 C59 104.4(6) . . ?
C54 C58 C59 113.8(6) . . ?
C60 C58 H58A 109.7 . . ?
C54 C58 H58A 109.7 . . ?
C59 C58 H58A 109.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 121.3(5) . . ?
C62 C61 N4 119.3(5) . . ?
C66 C61 N4 118.9(5) . . ?
C62 C61 K2 81.5(4) . . ?
C66 C61 K2 79.5(3) . . ?
N4 C61 K2 102.2(3) . . ?
C61 C62 C63 118.6(6) . . ?
C61 C62 C67 120.8(5) . . ?
C63 C62 C67 120.6(6) . . ?
C61 C62 K2 73.8(3) . . ?
C63 C62 K2 82.4(4) . . ?
C67 C62 K2 112.9(5) . . ?
C64 C63 C62 120.9(7) . . ?
C64 C63 K2 80.0(4) . . ?
C62 C63 K2 73.7(4) . . ?
C64 C63 H63A 119.5 . . ?
C62 C63 H63A 119.5 . . ?
K2 C63 H63A 119.5 . . ?
C65 C64 C63 119.6(6) . . ?
C65 C64 K2 75.4(4) . . ?
C63 C64 K2 76.6(4) . . ?
C65 C64 H64A 120.2 . . ?
C63 C64 H64A 120.2 . . ?
K2 C64 H64A 120.2 . . ?
C64 C65 C66 122.1(6) . . ?
C64 C65 K2 81.4(4) . . ?
C66 C65 K2 73.3(3) . . ?
C64 C65 H65A 118.9 . . ?
C66 C65 H65A 118.9 . . ?
K2 C65 H65A 118.9 . . ?
C65 C66 C61 117.4(6) . . ?
C65 C66 C70 120.8(5) . . ?
C61 C66 C70 121.7(5) . . ?
C65 C66 K2 82.7(3) . . ?
C61 C66 K2 75.1(3) . . ?
C70 C66 K2 108.0(4) . . ?
C68 C67 C62 111.2(8) . . ?
C68 C67 C69 114.6(9) . . ?
C62 C67 C69 109.9(7) . . ?
C68 C67 H67A 106.9 . . ?
C62 C67 H67A 106.9 . . ?
C69 C67 H67A 106.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 C72 111.5(6) . . ?
C66 C70 C71 112.3(6) . . ?
C72 C70 C71 109.2(6) . . ?
C66 C70 H70A 107.9 . . ?
C72 C70 H70A 107.9 . . ?
C71 C70 H70A 107.9 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 121.9(16) . . ?
C6S C1S C7S 117.9(16) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C1S C6S H6SA 120.0 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C2Q C1Q C6Q 120.0 . . ?
C2Q C1Q C7Q 114.6(16) . . ?
C6Q C1Q C7Q 124.3(16) . . ?
C1Q C2Q C3Q 120.0 . . ?
C1Q C2Q H2QA 120.0 . . ?
C3Q C2Q H2QA 120.0 . . ?
C4Q C3Q C2Q 120.0 . . ?
C4Q C3Q H3QA 120.0 . . ?
C2Q C3Q H3QA 120.0 . . ?
C5Q C4Q C3Q 120.0 . . ?
C5Q C4Q H4QA 120.0 . . ?
C3Q C4Q H4QA 120.0 . . ?
C4Q C5Q C6Q 120.0 . . ?
C4Q C5Q H5QA 120.0 . . ?
C6Q C5Q H5QA 120.0 . . ?
C5Q C6Q C1Q 120.0 . . ?
C5Q C6Q H6QA 120.0 . . ?
C1Q C6Q H6QA 120.0 . . ?
C1Q C7Q H7QA 109.5 . . ?
C1Q C7Q H7QB 109.5 . . ?
H7QA C7Q H7QB 109.5 . . ?
C1Q C7Q H7QC 109.5 . . ?
H7QA C7Q H7QC 109.5 . . ?
H7QB C7Q H7QC 109.5 . . ?

_refine_diff_density_max         0.808
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.064

