# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1439900'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C14 H30 B16 Co2 N2 O10'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C14 H30 B16 Co2 N2 O10'
_chemical_formula_weight         677.2
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2

_cell_length_a                   14.3465(7)
_cell_length_b                   22.4400(11)
_cell_length_c                   19.3715(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.822(4)
_cell_angle_gamma                90
_cell_volume                     6228.8(6)

loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
1 0.6214(9) 1 0 0 0 1 0 0 0 1
2 0.3786(9) -1.0001 0.0003 0.1304 0 -1 0.0019 0.0002 0.0016 1
_cell_formula_units_Z            8

_cell_measurement_reflns_used    4409
_cell_measurement_theta_min      4.37
_cell_measurement_theta_max      66.09
_cell_measurement_temperature    300
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.4439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2736

_exptl_absorpt_coefficient_mu    8.75
_exptl_crystal_description       tabular
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.043
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            purple
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_T_max  1

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      300
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            39599
_diffrn_reflns_theta_min         3.66
_diffrn_reflns_theta_max         66.48
_diffrn_reflns_theta_full        66.48
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
All decaborane units of the structure are described
with a common rigid body.

The molecules of the solvent (DMF) are also described through
a common rigid body. These molecules exhibit some disorder.
Each location of this molecule presents
two different positions of this rigid body, with different orientations.
The total occupancy of each pair of positions is 1.

The H atoms of the structure could be localized
within the corresponding difference Fourier map.
The positions of the H atoms bonded to B atoms were refined,
with the restriction of identical value for all the distances B--H.
The H atoms bonded to C atoms were kept in ideal positions with distance C--H = 0.96 Å.

Anisotropic ADP of all non-H atoms were refined,
while for H atoms Uiso(H) was set to 1.2Ueq(B, C,N).
;

_reflns_number_total             18483
_reflns_number_gt                9403
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0809
_refine_ls_wR_factor_gt          0.1916
_refine_ls_R_factor_all          0.1386
_refine_ls_wR_factor_ref         0.2055
_refine_ls_goodness_of_fit_ref   2.22
_refine_ls_goodness_of_fit_gt    2.91
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         18483
_refine_ls_number_parameters     312
_refine_ls_number_restraints     7
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0145
_refine_ls_shift/su_mean         0.0010
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
B 0.0090 0.0039 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Co -2.3653 3.6143 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_mutiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.12519(9) 0.37044(5) 0.25056(7) Uani 0.0247(2) 8 1 d . . .
Co2 Co 0.37494(9) 0.37954(5) 0.25045(7) Uani 0.0249(2) 8 1 d . . .
O1 O 0.3118(3) 0.44268(19) 0.1887(2) Uani 0.0323(13) 8 1 d . . .
O2 O 0.1624(3) 0.4186(2) 0.1666(2) Uani 0.0500(17) 8 1 d . . .
O3 O 0.3336(3) 0.4186(2) 0.3384(2) Uani 0.0423(15) 8 1 d . . .
O4 O 0.1807(3) 0.43150(19) 0.3207(2) Uani 0.0370(15) 8 1 d . . .
O5 O 0.0861(3) 0.32191(17) 0.3343(2) Uani 0.0368(14) 8 1 d . . .
O6 O 0.4149(3) 0.34048(16) 0.1614(2) Uani 0.0338(14) 8 1 d . . .
O7 O 0.0685(3) 0.3096(2) 0.1818(2) Uani 0.0426(15) 8 1 d . . .
C1 C 0.4906(5) 0.3189(2) 0.1471(3) Uani 0.0296(19) 8 1 d . . .
O8 O 0.5628(3) 0.31672(18) 0.1851(2) Uani 0.0385(15) 8 1 d . . .
C2 C -0.0078(5) 0.3044(2) 0.1497(3) Uani 0.035(2) 8 1 d . . .
C3 C 0.2385(4) 0.4408(3) 0.1522(3) Uani 0.0312(19) 8 1 d . . .
C4 C 0.2552(4) 0.4359(3) 0.3548(3) Uani 0.032(2) 8 1 d . . .
C5a C 0.0056(3) 0.20941(18) -0.07668(19) Uani 0.0315(11) 8 1 d . . .
B1a B 0.0613(3) 0.2192(2) 0.0613(3) Uani 0.0466(16) 8 1 d . . .
B2a B 0.0920(3) 0.2277(3) -0.0266(3) Uani 0.0537(18) 8 1 d . . .
B3a B -0.0685(3) 0.22003(19) 0.0521(2) Uani 0.0304(13) 8 1 d . . .
B4a B 0.0626(4) 0.2923(3) 0.0217(3) Uani 0.064(2) 8 1 d . . .
B5a B -0.0873(3) 0.2284(2) -0.0399(2) Uani 0.0327(13) 8 1 d . . .
B6a B -0.0627(4) 0.2932(2) 0.0119(3) Uani 0.0507(18) 8 1 d . . .
B7a B -0.0004(4) 0.17517(17) -0.0051(3) Uani 0.0365(14) 8 1 d . . .
C6a C -0.0049(3) 0.27315(19) 0.08040(18) Uani 0.0333(11) 8 1 d . . .
B8a B 0.0057(5) 0.2789(2) -0.0612(3) Uani 0.0531(19) 8 1 d . . .
H1b6a H -0.1112(19) 0.3299(11) 0.0156(18) Uiso 0.0608 8 1 d . . .
H1b3a H -0.1193(16) 0.1996(12) 0.0842(13) Uiso 0.0364 8 1 d . . .
H1b5a H -0.1535(12) 0.2199(13) -0.0674(14) Uiso 0.0392 8 1 d . . .
H1b4a H 0.1156(19) 0.3263(12) 0.0286(19) Uiso 0.0762 8 1 d . . .
H1b8a H -0.004(2) 0.3066(13) -0.1068(12) Uiso 0.0637 8 1 d . . .
H1b1a H 0.1073(19) 0.1989(14) 0.1005(14) Uiso 0.0559 8 1 d . . .
H1b7a H 0.005(2) 0.1271(5) -0.0022(17) Uiso 0.0438 8 1 d . . .
H1b2a H 0.1609(13) 0.2186(14) -0.0444(17) Uiso 0.0644 8 1 d . . .
C5b C 0.2509(6) 0.5350(6) -0.0746(7) Uani 0.0315(12) 8 1 d . . .
B1b B 0.2833(5) 0.4419(5) 0.0166(7) Uani 0.0466(17) 8 1 d . . .
B2b B 0.3325(5) 0.4996(5) -0.0340(6) Uani 0.0537(19) 8 1 d . . .
B3b B 0.1611(5) 0.4687(6) 0.0227(8) Uani 0.0304(13) 8 1 d . . .
B4b B 0.3238(6) 0.5106(5) 0.0568(7) Uani 0.064(2) 8 1 d . . .
B5b B 0.1636(5) 0.5366(7) -0.0264(8) Uani 0.0327(13) 8 1 d . . .
B6b B 0.2060(6) 0.5372(7) 0.0622(8) Uani 0.0507(18) 8 1 d . . .
B7b B 0.2171(6) 0.4689(6) -0.0594(7) Uani 0.0365(14) 8 1 d . . .
C6b C 0.2401(5) 0.4715(6) 0.0826(7) Uani 0.0333(12) 8 1 d . . .
B8b B 0.2786(7) 0.5658(6) -0.0027(7) Uani 0.0531(19) 8 1 d . . .
H1b6b H 0.175(2) 0.5639(15) 0.1016(17) Uiso 0.0608 8 1 d . . .
H1b3b H 0.0977(17) 0.4435(13) 0.0291(16) Uiso 0.0364 8 1 d . . .
H1b5b H 0.1015(14) 0.5599(14) -0.0456(17) Uiso 0.0392 8 1 d . . .
H1b4b H 0.388(2) 0.5180(15) 0.0870(17) Uiso 0.0762 8 1 d . . .
H1b8b H 0.290(2) 0.6134(13) -0.0060(16) Uiso 0.0637 8 1 d . . .
H1b1b H 0.311(2) 0.3971(13) 0.0192(16) Uiso 0.0559 8 1 d . . .
H1b7b H 0.200(2) 0.4379(13) -0.1010(13) Uiso 0.0438 8 1 d . . .
H1b2b H 0.3977(15) 0.4951(15) -0.0594(17) Uiso 0.0644 8 1 d . . .
O9a O -0.0031(10) 0.42298(16) 0.2459(7) Uani 0.0335(7) 8 0.5 d . . .
N1a N 0.0085(8) 0.5229(2) 0.2322(4) Uani 0.0479(18) 8 0.5 d . . .
C7a C 0.0019(7) 0.4689(3) 0.2077(4) Uani 0.0427(14) 8 0.5 d . . .
C8a C 0.0074(12) 0.5317(4) 0.3047(5) Uani 0.104(4) 8 0.5 d . . .
C9a C 0.0097(12) 0.5735(4) 0.1884(6) Uani 0.106(4) 8 0.5 d . . .
H1c7a H 0.000832 0.463475 0.158539 Uiso 0.0513 8 0.5 d . . .
H1c8a H -0.013287 0.571459 0.313999 Uiso 0.1244 8 0.5 d . . .
H2c8a H -0.0343 0.503546 0.324119 Uiso 0.1244 8 0.5 d . . .
H3c8a H 0.069184 0.526085 0.325067 Uiso 0.1244 8 0.5 d . . .
H1c9a H 0.048266 0.603857 0.209883 Uiso 0.1268 8 0.5 d . . .
H2c9a H 0.034205 0.562469 0.145009 Uiso 0.1268 8 0.5 d . . .
H3c9a H -0.05272 0.588369 0.180758 Uiso 0.1268 8 0.5 d . . .
O9b O 0.5031(15) 0.4378(3) 0.2472(10) Uani 0.0335(12) 8 0.5 d . . .
N1b N 0.522(2) 0.5372(5) 0.2624(11) Uani 0.048(2) 8 0.5 d . . .
C7b C 0.4926(17) 0.4853(5) 0.2819(9) Uani 0.043(2) 8 0.5 d . . .
C8b C 0.571(3) 0.5413(7) 0.2007(13) Uani 0.104(4) 8 0.5 d . . .
C9b C 0.514(3) 0.5890(8) 0.3035(16) Uani 0.106(4) 8 0.5 d . . .
H1c7b H 0.46114 0.482802 0.324407 Uiso 0.0513 8 0.5 d . . .
H1c8b H 0.610477 0.576099 0.202566 Uiso 0.1244 8 0.5 d . . .
H2c8b H 0.609352 0.506468 0.196014 Uiso 0.1244 8 0.5 d . . .
H3c8b H 0.527586 0.544232 0.16177 Uiso 0.1244 8 0.5 d . . .
H1c9b H 0.504514 0.623107 0.274103 Uiso 0.1268 8 0.5 d . . .
H2c9b H 0.461123 0.584651 0.331973 Uiso 0.1268 8 0.5 d . . .
H3c9b H 0.569392 0.594215 0.332379 Uiso 0.1268 8 0.5 d . . .
O9c O 0.2505(14) 0.3164(3) 0.2477(10) Uani 0.0335(11) 8 0.536(5) d . . .
N1c N 0.2818(19) 0.2183(4) 0.2641(12) Uani 0.048(2) 8 0.536(5) d . . .
C7c C 0.2506(15) 0.2695(5) 0.2847(10) Uani 0.043(2) 8 0.536(5) d . . .
C8c C 0.315(2) 0.2135(7) 0.1965(13) Uani 0.104(4) 8 0.536(5) d . . .
C9c C 0.277(3) 0.1662(7) 0.3051(16) Uani 0.106(4) 8 0.536(5) d . . .
H1c7c H 0.226609 0.27205 0.330023 Uiso 0.0513 8 0.536(5) d . . .
H1c8c H 0.310683 0.172839 0.181402 Uiso 0.1244 8 0.536(5) d . . .
H2c8c H 0.277787 0.238237 0.16544 Uiso 0.1244 8 0.536(5) d . . .
H3c8c H 0.378848 0.226319 0.196878 Uiso 0.1244 8 0.536(5) d . . .
H1c9c H 0.329954 0.141254 0.297223 Uiso 0.1268 8 0.536(5) d . . .
H2c9c H 0.277604 0.177061 0.353013 Uiso 0.1268 8 0.536(5) d . . .
H3c9c H 0.220702 0.144915 0.292708 Uiso 0.1268 8 0.536(5) d . . .
O9d O 0.2528(15) 0.3217(4) 0.2485(10) Uani 0.0335(9) 8 0.464(5) d . . .
N1d N 0.2669(18) 0.2225(4) 0.2302(12) Uani 0.0479(19) 8 0.464(5) d . . .
C7d C 0.2585(15) 0.2772(5) 0.2082(10) Uani 0.0427(15) 8 0.464(5) d . . .
C8d C 0.273(2) 0.2116(7) 0.3025(13) Uani 0.104(4) 8 0.464(5) d . . .
C9d C 0.277(3) 0.1739(7) 0.1845(16) Uani 0.106(4) 8 0.464(5) d . . .
H1c7d H 0.256408 0.284217 0.159292 Uiso 0.0513 8 0.464(5) d . . .
H1c8d H 0.30403 0.174294 0.311459 Uiso 0.1244 8 0.464(5) d . . .
H2c8d H 0.307406 0.243094 0.325408 Uiso 0.1244 8 0.464(5) d . . .
H3c8d H 0.211186 0.209911 0.319495 Uiso 0.1244 8 0.464(5) d . . .
H1c9d H 0.248044 0.139238 0.202507 Uiso 0.1268 8 0.464(5) d . . .
H2c9d H 0.248822 0.1836 0.140022 Uiso 0.1268 8 0.464(5) d . . .
H3c9d H 0.34264 0.166123 0.17982 Uiso 0.1268 8 0.464(5) d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O2 . . 2.045(5) ?
Co1 O4 . . 2.061(4) ?
Co1 O5 . . 2.055(4) ?
Co1 O7 . . 2.048(5) ?
Co1 O9d . . 2.135(19) ?
Co2 O1 . . 2.038(4) ?
Co2 O3 . . 2.030(5) ?
Co2 O6 . . 2.043(4) ?
Co2 O8 . 2_655 2.058(4) ?
Co2 O9d . . 2.179(18) ?
O1 C3 . . 1.239(7) ?
O2 C3 . . 1.244(8) ?
O3 C4 . . 1.247(8) ?
O4 C4 . . 1.233(7) ?
O5 C2 . 2_555 1.243(8) ?
O6 C1 . . 1.233(8) ?
O7 C2 . . 1.238(8) ?
C1 O8 . . 1.241(8) ?
C1 C5a . 7_555 1.508(7) ?
C2 C6a . . 1.518(7) ?
C3 C6b . . 1.517(15) ?
C4 C5b . 4_565 1.518(15) ?
C5a B2a . . 1.590(6) ?
C5a B5a . . 1.599(6) ?
C5a B7a . . 1.592(6) ?
C5a B8a . . 1.588(6) ?
B1a C6a . . 1.593(7) ?
B1a H1b1a . . 1.08(3) ?
B2a H1b2a . . 1.08(2) ?
B3a C6a . . 1.583(6) ?
B3a H1b3a . . 1.08(3) ?
B4a C6a . . 1.587(7) ?
B4a H1b4a . . 1.08(3) ?
B5a H1b5a . . 1.08(2) ?
B6a C6a . . 1.595(6) ?
B6a H1b6a . . 1.08(3) ?
B7a H1b7a . . 1.083(13) ?
B8a H1b8a . . 1.08(3) ?
C5b B2b . . 1.590(14) ?
C5b B5b . . 1.599(16) ?
C5b B7b . . 1.592(18) ?
C5b B8b . . 1.588(19) ?
B1b C6b . . 1.593(17) ?
B1b H1b1b . . 1.08(3) ?
B2b H1b2b . . 1.08(3) ?
B3b C6b . . 1.583(16) ?
B3b H1b3b . . 1.08(3) ?
B4b C6b . . 1.587(14) ?
B4b H1b4b . . 1.08(3) ?
B5b H1b5b . . 1.08(3) ?
B6b C6b . . 1.595(19) ?
B6b H1b6b . . 1.08(4) ?
B7b H1b7b . . 1.08(3) ?
B8b H1b8b . . 1.08(3) ?
O9c O9d . . 0.124(14) ?
O9c C7d . . 1.18(2) ?
O9d C7d . . 1.27(2) ?
N1d C7d . . 1.303(17) ?
N1d C8d . . 1.42(3) ?
N1d C9d . . 1.42(3) ?
C7d H1c7d . . 0.96 ?
C8d H1c8d . . 0.96 ?
C8d H2c8d . . 0.96 ?
C8d H3c8d . . 0.96 ?
C9d H1c9d . . 0.96 ?
C9d H2c9d . . 0.96 ?
C9d H3c9d . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Co1 O4 . . . 93.74(18) ?
O2 Co1 O5 . . . 179.26(18) ?
O2 Co1 O7 . . . 86.88(19) ?
O2 Co1 O9d . . . 89.9(5) ?
O4 Co1 O5 . . . 86.75(17) ?
O4 Co1 O7 . . . 179.20(19) ?
O4 Co1 O9d . . . 92.8(5) ?
O5 Co1 O7 . . . 92.63(18) ?
O5 Co1 O9d . . . 90.6(5) ?
O7 Co1 O9d . . . 87.7(5) ?
O1 Co2 O3 . . . 93.00(18) ?
O1 Co2 O6 . . . 86.43(17) ?
O1 Co2 O8 . . 2_655 178.56(19) ?
O1 Co2 O9d . . . 94.0(4) ?
O3 Co2 O6 . . . 179.29(18) ?
O3 Co2 O8 . . 2_655 85.57(18) ?
O3 Co2 O9d . . . 90.2(5) ?
O6 Co2 O8 . . 2_655 95.00(17) ?
O6 Co2 O9d . . . 89.4(5) ?
O8 Co2 O9d 2_655 . . 85.8(4) ?
Co2 O1 C3 . . . 130.6(4) ?
Co1 O2 C3 . . . 130.9(4) ?
Co2 O3 C4 . . . 130.8(4) ?
Co1 O4 C4 . . . 134.7(4) ?
Co1 O5 C2 . . 2_555 130.4(4) ?
Co2 O6 C1 . . . 130.2(4) ?
Co1 O7 C2 . . . 134.6(4) ?
O6 C1 O8 . . . 127.0(6) ?
O6 C1 C5a . . 7_555 116.1(5) ?
O8 C1 C5a . . 7_555 116.9(5) ?
Co2 O8 C1 2_655 . . 131.1(4) ?
O5 C2 O7 2_555 . . 129.4(6) ?
O5 C2 C6a 2_555 . . 115.5(5) ?
O7 C2 C6a . . . 115.1(6) ?
O1 C3 O2 . . . 128.1(6) ?
O1 C3 C6b . . . 116.2(6) ?
O2 C3 C6b . . . 115.6(6) ?
O3 C4 O4 . . . 127.4(6) ?
O3 C4 C5b . . 4_565 116.1(6) ?
O4 C4 C5b . . 4_565 116.4(6) ?
C1 C5a B2a 7_555 . . 126.8(4) ?
C1 C5a B5a 7_555 . . 125.7(4) ?
C1 C5a B7a 7_555 . . 126.3(4) ?
C1 C5a B8a 7_555 . . 125.7(4) ?
B2a C5a B5a . . . 107.5(3) ?
B2a C5a B7a . . . 70.5(3) ?
B2a C5a B8a . . . 68.8(3) ?
B5a C5a B7a . . . 70.0(3) ?
B5a C5a B8a . . . 69.4(3) ?
B7a C5a B8a . . . 108.0(3) ?
C6a B1a H1b1a . . . 120.5(16) ?
C5a B2a H1b2a . . . 117.0(17) ?
C6a B3a H1b3a . . . 120.8(14) ?
C6a B4a H1b4a . . . 124(2) ?
C5a B5a H1b5a . . . 117.6(14) ?
C6a B6a H1b6a . . . 117.9(19) ?
C5a B7a H1b7a . . . 121.3(17) ?
C2 C6a B1a . . . 126.9(4) ?
C2 C6a B3a . . . 127.9(4) ?
C2 C6a B4a . . . 123.6(4) ?
C2 C6a B6a . . . 124.7(4) ?
B1a C6a B3a . . . 71.8(3) ?
B1a C6a B4a . . . 69.4(3) ?
B1a C6a B6a . . . 108.2(3) ?
B3a C6a B4a . . . 108.5(3) ?
B3a C6a B6a . . . 69.9(3) ?
B4a C6a B6a . . . 68.8(3) ?
C5a B8a H1b8a . . . 114.3(15) ?
C4 C5b B2b 4_564 . . 126.8(8) ?
C4 C5b B5b 4_564 . . 125.7(9) ?
C4 C5b B7b 4_564 . . 126.3(10) ?
C4 C5b B8b 4_564 . . 125.6(10) ?
B2b C5b B5b . . . 107.5(10) ?
B2b C5b B7b . . . 70.5(7) ?
B2b C5b B8b . . . 68.8(8) ?
B5b C5b B7b . . . 70.0(8) ?
B5b C5b B8b . . . 69.4(8) ?
B7b C5b B8b . . . 108.0(10) ?
C6b B1b H1b1b . . . 121(2) ?
C5b B2b H1b2b . . . 117(2) ?
C6b B3b H1b3b . . . 121(2) ?
C6b B4b H1b4b . . . 124(2) ?
C5b B5b H1b5b . . . 118(2) ?
C6b B6b H1b6b . . . 118(2) ?
C5b B7b H1b7b . . . 121.3(19) ?
C3 C6b B1b . . . 123.2(9) ?
C3 C6b B3b . . . 126.3(8) ?
C3 C6b B4b . . . 125.2(8) ?
C3 C6b B6b . . . 128.5(10) ?
B1b C6b B3b . . . 71.8(8) ?
B1b C6b B4b . . . 69.4(7) ?
B1b C6b B6b . . . 108.2(10) ?
B3b C6b B4b . . . 108.5(10) ?
B3b C6b B6b . . . 69.9(8) ?
B4b C6b B6b . . . 68.8(7) ?
C5b B8b H1b8b . . . 114(2) ?
Co1 O9a Co1 . . 2_555 113.29(17) ?
Co1 O9c O9d . . . 71(13) ?
Co1 O9c C7d . . . 122.8(16) ?
O9d O9c C7d . . . 140(14) ?
Co1 O9d Co2 . . . 112.6(4) ?
Co1 O9d C7d . . . 119.6(16) ?
Co2 O9d C7d . . . 113.8(16) ?
C7d N1d C8d . . . 119.0(16) ?
C7d N1d C9d . . . 122(2) ?
C8d N1d C9d . . . 118.8(15) ?
O9d C7d N1d . . . 123.2(19) ?
O9d C7d H1c7d . . . 118.42 ?
N1d C7d H1c7d . . . 118.42 ?
N1d C8d H1c8d . . . 109.47 ?
N1d C8d H2c8d . . . 109.47 ?
N1d C8d H3c8d . . . 109.47 ?
H1c8d C8d H2c8d . . . 109.47 ?
H1c8d C8d H3c8d . . . 109.47 ?
H2c8d C8d H3c8d . . . 109.47 ?
N1d C9d H1c9d . . . 109.47 ?
N1d C9d H2c9d . . . 109.47 ?
N1d C9d H3c9d . . . 109.47 ?
H1c9d C9d H2c9d . . . 109.47 ?
H1c9d C9d H3c9d . . . 109.47 ?
H2c9d C9d H3c9d . . . 109.47 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C8d H2c8d O9d . . . 0.96 2.41 2.69(2) 96.25 ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST

loop_
_jana_refln_twin_domain
1
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1
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1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
-2
1
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1439901'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C11 H16 B16 Cu2 O11.4'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C11 H16 B16 Cu2 O11.4'
_chemical_formula_weight         630.7
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41 m d'
_symmetry_space_group_name_Hall  'I 41b;-2'
_symmetry_Int_Tables_number      109

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -y,x+1/2,z+1/4
4 y+1/2,-x,z+3/4
5 x,-y,z
6 -x+1/2,y+1/2,z+1/2
7 -y,-x+1/2,z+1/4
8 y+1/2,x,z+3/4
9 x+1/2,y+1/2,z+1/2
10 -x,-y,z
11 -y+1/2,x,z+3/4
12 y,-x+1/2,z+1/4
13 x+1/2,-y+1/2,z+1/2
14 -x,y,z
15 -y+1/2,-x,z+3/4
16 y,x+1/2,z+1/4

_cell_length_a                   31.1622(12)
_cell_length_b                   31.1622(12)
_cell_length_c                   11.1615(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10838.7(8)

loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
? ? ? ? ? ? ? ? ? ? ?
_cell_formula_units_Z            8

_cell_measurement_reflns_used    5177
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      66.92
_cell_measurement_temperature    299.0(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    0.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2490

_exptl_absorpt_coefficient_mu    1.186
_exptl_crystal_description       'polygon shape'
_exptl_crystal_size_max          0.2501
_exptl_crystal_size_mid          0.2336
_exptl_crystal_size_min          0.2217
_exptl_crystal_colour            blue
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_T_max  1
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      299
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            14479
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         67.01
_diffrn_reflns_theta_full        65.82
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_reduction_process 
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
The refinement was carried out against all reflections.  The conventional
R-factor is always based on F. The goodness of fit as well as the weighted
R-factor are based on F and F² for refinement carried out on F and F²,
respectively. The threshold expression is used only for calculating
R-factors etc. and it is not relevant to the choice of reflections for
refinement.

The program used for refinement, Jana2006, uses the weighting scheme
based on the experimental expectations, see _refine_ls_weighting_details,
that does not force S to be one. Therefore the values of S are usually larger
than the ones from the SHELX program.
;

_reflns_number_total             4752
_reflns_number_gt                3944
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0928
_refine_ls_wR_factor_gt          0.1924
_refine_ls_R_factor_all          0.1049
_refine_ls_wR_factor_ref         0.1945
_refine_ls_goodness_of_fit_ref   4.16
_refine_ls_goodness_of_fit_gt    4.53
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         4752
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_number_constraints    33
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0300
_refine_ls_shift/su_mean         0.0044
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;  2173 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
B 0.0090 0.0039 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cu -1.9646 0.5888 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5 0.22939(7) 0.1955(8) Uani 0.0373(7) 8 1 d . . .
Cu2 Cu 0.5 0.25836(7) 0.4219(8) Uani 0.0371(7) 8 1 d . . .
O1 O 0.4554(4) 0.2150(4) 0.4420(16) Uani 0.067(4) 16 1 d . . .
O2 O 0.5443(3) 0.2736(3) 0.1682(13) Uani 0.056(3) 16 1 d . . .
O3 O 0.5 0.2882(5) 0.5955(16) Uani 0.062(6) 8 1 d . . .
O4 O 0.5450(4) 0.1912(4) 0.2600(14) Uani 0.059(4) 16 1 d . . .
O5 O 0.4558(4) 0.2978(4) 0.3602(13) Uani 0.060(4) 16 1 d . . .
C1 C 0.4430(5) 0.1921(5) 0.3655(16) Uani 0.045(4) 16 1 d . . .
O6 O 0.5 0.2061(6) 0.0182(17) Uani 0.067(6) 8 1 d . . .
C2 C 0.4076(5) 0.1596(5) 0.3974(16) Uani 0.049(5) 16 1 d . . .
C3 C 0.4435(4) 0.2980(5) 0.2541(17) Uani 0.049(5) 16 1 d . . .
C4 C 0.3319(5) 0.0889(5) 0.4717(16) Uani 0.048(4) 16 1 d . . .
B1 B 0.3588(6) 0.1652(6) 0.371(2) Uani 0.062(7) 16 1 d . . .
B2 B 0.3820(7) 0.1574(7) 0.513(2) Uani 0.070(7) 16 1 d . . .
B3 B 0.3291(6) 0.1387(6) 0.490(2) Uani 0.063(6) 16 1 d . . .
B4 B 0.4157(6) 0.1155(6) 0.460(2) Uani 0.069(7) 16 1 d . . .
C5 C 0.5 0.3271(9) 0.613(2) Uani 0.079(10) 8 1 d . . .
C6 C 0.5 0.3474(10) 0.710(3) Uani 0.107(15) 8 1 d . . .
B5 B 0.3361(6) 0.1124(7) 0.341(2) Uani 0.058(6) 16 1 d . . .
B6 B 0.3915(6) 0.1220(6) 0.312(2) Uani 0.056(6) 16 1 d . . .
B7 B 0.3754(6) 0.0783(5) 0.408(2) Uani 0.063(6) 16 1 d . . .
B8 B 0.3690(6) 0.1040(6) 0.551(2) Uani 0.062(6) 16 1 d . . .
O7 O 0.5 0.1844(11) -0.243(3) Uani 0.18(2) 8 1 d . . .
O8 O 0.5 0.045(9) 0.05(3) Uani 0.4(2) 8 0.2 d . . .
O9 O 0.5 0.5 0.084(19) Uani 0.27(14) 4 0.4 d . . .
C7 C 0.5 0.396(2) 0.672(6) Uani 0.20(4) 8 1 d . . .
H1b1 H 0.347099 0.191506 0.331483 Uiso 0.075 16 1 d . . .
H1b2 H 0.387394 0.178764 0.578456 Uiso 0.0836 16 1 d . . .
H1b3 H 0.303481 0.152494 0.52715 Uiso 0.0752 16 1 d . . .
H1b4 H 0.444997 0.10571 0.48392 Uiso 0.0825 16 1 d . . .
H1b5 H 0.315787 0.107321 0.273202 Uiso 0.0697 16 1 d . . .
H1b6 H 0.40348 0.117 0.230195 Uiso 0.0675 16 1 d . . .
H1b7 H 0.383294 0.048044 0.387223 Uiso 0.0755 16 1 d . . .
H1b8 H 0.372528 0.092756 0.634049 Uiso 0.0738 16 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 Cu2 . . 2.684(12) ?
Cu1 O2 . . 1.974(10) ?
Cu1 O2 . 14_655 1.974(10) ?
Cu1 O4 . . 1.975(12) ?
Cu1 O4 . 14_655 1.975(12) ?
Cu2 O1 . . 1.951(11) ?
Cu2 O1 . 14_655 1.951(11) ?
Cu2 O5 . . 1.969(12) ?
Cu2 O5 . 14_655 1.969(12) ?
O1 C1 . . 1.18(2) ?
O2 C3 . 14_655 1.28(2) ?
O3 C5 . . 1.23(3) ?
O4 C1 . 14_655 1.24(2) ?
O5 C3 . . 1.24(2) ?
C1 C2 . . 1.54(2) ?
C2 B1 . . 1.56(2) ?
C2 B2 . . 1.52(3) ?
C2 B4 . . 1.56(3) ?
C2 B6 . . 1.59(3) ?
C3 C4 . 11_554 1.51(2) ?
C4 B3 . . 1.56(2) ?
C4 B5 . . 1.64(3) ?
C4 B7 . . 1.57(3) ?
C4 B8 . . 1.53(3) ?
B1 H1b1 . . 1 ?
B2 H1b2 . . 1 ?
B3 H1b3 . . 1 ?
B4 H1b4 . . 1 ?
C5 C6 . . 1.25(4) ?
C6 C7 . . 1.56(7) ?
B5 H1b5 . . 1 ?
B6 H1b6 . . 1 ?
B7 H1b7 . . 1 ?
B8 H1b8 . . 1 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cu2 Cu1 O2 . . . 84.9(5) ?
Cu2 Cu1 O2 . . 14_655 84.9(5) ?
Cu2 Cu1 O4 . . . 81.9(5) ?
Cu2 Cu1 O4 . . 14_655 81.9(5) ?
O2 Cu1 O2 . . 14_655 88.7(4) ?
O2 Cu1 O4 . . . 88.9(5) ?
O2 Cu1 O4 . . 14_655 166.7(8) ?
O2 Cu1 O4 14_655 . . 166.7(8) ?
O2 Cu1 O4 14_655 . 14_655 88.9(5) ?
O4 Cu1 O4 . . 14_655 90.4(5) ?
Cu1 Cu2 O1 . . . 82.8(5) ?
Cu1 Cu2 O1 . . 14_655 82.8(5) ?
Cu1 Cu2 O5 . . . 83.1(5) ?
Cu1 Cu2 O5 . . 14_655 83.1(5) ?
O1 Cu2 O1 . . 14_655 90.8(5) ?
O1 Cu2 O5 . . . 88.6(5) ?
O1 Cu2 O5 . . 14_655 165.9(8) ?
O1 Cu2 O5 14_655 . . 165.9(8) ?
O1 Cu2 O5 14_655 . 14_655 88.6(5) ?
O5 Cu2 O5 . . 14_655 88.6(5) ?
Cu2 O1 C1 . . . 124.8(14) ?
Cu1 O2 C3 . . 14_655 120.4(12) ?
Cu1 O4 C1 . . 14_655 123.3(11) ?
Cu2 O5 C3 . . . 123.5(11) ?
O1 C1 O4 . . 14_655 127.1(15) ?
O1 C1 C2 . . . 117.8(16) ?
O4 C1 C2 14_655 . . 115.1(14) ?
C1 C2 B1 . . . 125.6(13) ?
C1 C2 B2 . . . 127.0(15) ?
C1 C2 B4 . . . 124.6(13) ?
C1 C2 B6 . . . 124.9(15) ?
B1 C2 B2 . . . 69.8(14) ?
B1 C2 B4 . . . 109.9(13) ?
B1 C2 B6 . . . 70.3(12) ?
B2 C2 B4 . . . 70.4(14) ?
B2 C2 B6 . . . 108.1(14) ?
B4 C2 B6 . . . 70.7(13) ?
O2 C3 O5 14_655 . . 128.1(14) ?
O2 C3 C4 14_655 . 11_554 115.8(16) ?
O5 C3 C4 . . 11_554 116.1(14) ?
C3 C4 B3 12_555 . . 126.5(14) ?
C3 C4 B5 12_555 . . 124.8(15) ?
C3 C4 B7 12_555 . . 125.0(13) ?
C3 C4 B8 12_555 . . 126.7(16) ?
B3 C4 B5 . . . 71.0(13) ?
B3 C4 B7 . . . 108.4(13) ?
B3 C4 B8 . . . 70.4(12) ?
B5 C4 B7 . . . 67.8(13) ?
B5 C4 B8 . . . 108.4(14) ?
B7 C4 B8 . . . 70.8(13) ?
C2 B1 H1b1 . . . 122.12 ?
C2 B2 H1b2 . . . 120.12 ?
C4 B3 H1b3 . . . 121.66 ?
C2 B4 H1b4 . . . 122.28 ?
O3 C5 C6 . . . 130(3) ?
C5 C6 C7 . . . 105(4) ?
C4 B5 H1b5 . . . 123.48 ?
C2 B6 H1b6 . . . 122.88 ?
C4 B7 H1b7 . . . 121.11 ?
C4 B8 H1b8 . . . 120.8 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1439903'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C27.512 H58.127 B24 N3.102 O16.102 Zn4'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C27.512 H58.127 B24 N3.102 O16.102 Zn4'
_chemical_formula_weight         1211.1
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P -2xabc;-2yab;2zc'
_symmetry_Int_Tables_number      33

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2

_cell_length_a                   20.8189(4)
_cell_length_b                   23.3745(5)
_cell_length_c                   12.7036(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6182.0(2)

loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
1 0.53(4) 1 0 0 0 1 0 0 0 1
2 0.47(4) -1 0 0 0 -1 0 0 0 -1
_cell_formula_units_Z            4

_cell_measurement_reflns_used    24854
_cell_measurement_theta_min      3.77
_cell_measurement_theta_max      67.1
_cell_measurement_temperature    150.00(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.3008
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2455

_exptl_absorpt_coefficient_mu    2.206
_exptl_crystal_description       equant
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.105
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colourless
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  1

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      150
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            39972
_diffrn_reflns_theta_min         3.78
_diffrn_reflns_theta_max         67.09
_diffrn_reflns_theta_full        67.09
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
The carborane units were represented by a common rigid body.
One of these units presents some disorder that was described
through two positions of this rigid body with different orientations
and a total occupancy equal to 1.

The structure also contains four different molecules of the
solvent N,N-diethylformamide.
It was necessary to include some distance restrictions
between some atoms of these molecules.
We assumed that these molecules of solvent present some disorder,
but no atempt to model this disorder was successful.
Moreover, one occupancy factor for each of these molecules
were refined, obtaining occupancies with values:
0.760(10), 0.832(10), 0.865(10) and 0.646(10).

According to common practice, H atoms bonded to C atoms
were kept in ideal positions with d(C--H) = 0.96 Å.
Whereas, positions of the H atoms bonded to B atoms were refined,
with the restriction of identical d(B--H) for all pairs.

Anisotropic ADP of all non-H atoms were refined, while for H atoms Uiso(H)
was set to 1.2Ueq(C, B).
The molecules of solvent present large thermal parameters
which were restricted to be identical
for all atoms within each molecule of the solvent.
;

_reflns_number_total             9754
_reflns_number_gt                8919
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_gt          0.1634
_refine_ls_R_factor_all          0.0669
_refine_ls_wR_factor_ref         0.1675
_refine_ls_goodness_of_fit_ref   2.65
_refine_ls_goodness_of_fit_gt    2.70
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         9754
_refine_ls_number_parameters     454
_refine_ls_number_restraints     27
_refine_ls_number_constraints    69
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0331
_refine_ls_shift/su_mean         0.0020
_refine_diff_density_max         2.91
_refine_diff_density_min         -1.89
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;  4020 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.47(4)
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
B 0.0090 0.0039 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Zn -1.5491 0.6778 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_mutiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.26814(4) 0.09942(4) 0.05448(10) Uani 0.0240(2) 4 1 d . . .
Zn2 Zn 0.17379(4) 0.13582(4) 0.23588(10) Uani 0.0265(3) 4 1 d . . .
Zn3 Zn 0.25137(4) 0.02363(3) 0.27078(11) Uani 0.0215(2) 4 1 d . . .
Zn4 Zn 0.32565(4) 0.13507(4) 0.28856(10) Uani 0.0263(3) 4 1 d . . .
O1 O 0.2555(2) 0.09898(18) 0.2132(3) Uani 0.0213(13) 4 1 d . . .
O2 O 0.3548(3) 0.0917(2) 0.4190(4) Uani 0.0383(17) 4 1 d . . .
O3 O 0.1742(2) 0.2132(2) 0.2913(4) Uani 0.0356(16) 4 1 d . . .
O4 O 0.1086(2) 0.1193(2) 0.1293(4) Uani 0.0421(18) 4 1 d . . .
O5 O 0.3163(2) 0.0059(2) 0.3770(4) Uani 0.0388(17) 4 1 d . . .
O6 O 0.2946(2) 0.01051(19) 0.0311(4) Uani 0.0312(15) 4 1 d . . .
N1 N 0.2295(5) 0.2763(4) 0.0053(9) Uani 0.074(2) 4 0.760(10) d . . .
O7 O 0.2357(5) 0.1856(4) 0.0639(9) Uani 0.074(2) 4 0.760(10) d . . .
O8 O 0.2641(3) 0.1905(3) 0.3781(5) Uani 0.054(2) 4 1 d . . .
O9 O 0.1675(2) 0.0049(2) 0.3342(5) Uani 0.0416(18) 4 1 d . . .
O10 O 0.3956(2) 0.0845(3) 0.2118(4) Uani 0.0441(19) 4 1 d . . .
O11 O 0.2600(3) -0.0381(2) 0.1730(4) Uani 0.0433(19) 4 1 d . . .
O12 O 0.1239(3) 0.0922(2) 0.3490(4) Uani 0.0382(17) 4 1 d . . .
O13 O 0.1740(2) 0.0678(2) 0.0267(4) Uani 0.0394(17) 4 1 d . . .
O14 O 0.3766(7) 0.2045(6) 0.2631(16) Uani 0.168(5) 4 0.832(10) d . . .
C1 C 0.3577(3) 0.0384(3) 0.4170(5) Uani 0.031(2) 4 1 d . . .
O15 O 0.3662(2) 0.11713(19) 0.0552(4) Uani 0.0318(14) 4 1 d . . .
C2 C 0.2480(7) 0.3495(6) -0.1193(9) Uani 0.074(2) 4 0.760(10) d . . .
C3 C 0.1213(3) 0.0828(3) 0.0591(6) Uani 0.036(2) 4 1 d . . .
C4 C 0.1239(3) 0.0391(3) 0.3592(5) Uani 0.033(2) 4 1 d . . .
C5 C 0.2209(4) 0.2234(3) 0.3541(6) Uani 0.035(2) 4 1 d . . .
C6 C 0.2779(3) -0.0328(3) 0.0769(6) Uani 0.029(2) 4 1 d . . .
C7 C 0.2582(7) 0.2256(4) 0.0248(11) Uani 0.074(2) 4 0.760(10) d . . .
C8 C 0.4020(3) 0.0904(3) 0.1163(6) Uani 0.033(2) 4 1 d . . .
C9 C 0.1742(6) 0.2621(6) -0.0590(8) Uani 0.074(2) 4 0.760(10) d . . .
N2 N 0.4573(7) 0.2609(6) 0.2832(17) Uani 0.168(5) 4 0.832(10) d . . .
C10 C 0.2667(6) 0.3279(4) -0.0124(9) Uani 0.074(2) 4 0.760(10) d . . .
C11 C 0.4646(8) 0.2917(8) 0.1848(16) Uani 0.168(5) 4 0.832(10) d . . .
C12 C 0.1604(7) 0.2828(5) 0.0503(9) Uani 0.074(2) 4 0.760(10) d . . .
O16 O 0.2700(4) 0.1124(4) -0.1069(6) Uani 0.0646(16) 4 0.865(10) d . . .
N3 N 0.2602(5) 0.0809(4) -0.2741(5) Uani 0.0646(16) 4 0.865(10) d . . .
C13 C 0.2713(6) 0.0751(6) -0.1700(6) Uani 0.0646(16) 4 0.865(10) d . . .
C14 C 0.2704(5) 0.0323(4) -0.3432(8) Uani 0.0646(16) 4 0.865(10) d . . .
C15 C 0.2072(5) 0.0133(5) -0.3877(8) Uani 0.0646(16) 4 0.865(10) d . . .
C16 C 0.2441(4) 0.1360(4) -0.3194(8) Uani 0.0646(16) 4 0.865(10) d . . .
C17 C 0.1745(4) 0.1474(6) -0.2973(8) Uani 0.0646(16) 4 0.865(10) d . . .
C18 C 0.5233(7) 0.2571(8) 0.3192(17) Uani 0.168(5) 4 0.832(10) d . . .
C19 C 0.5093(10) 0.2995(8) 0.4049(18) Uani 0.168(5) 4 0.832(10) d . . .
C20 C 0.4192(11) 0.2142(8) 0.286(2) Uani 0.168(5) 4 0.832(10) d . . .
C21 C 0.4052(8) 0.3267(7) 0.203(2) Uani 0.168(5) 4 0.832(10) d . . .
C22 C 0.0895(17) 0.7119(15) 0.359(2) Uani 0.183(7) 4 0.646(10) d . . .
C23 C 0.0189(14) 0.7692(11) 0.254(2) Uani 0.183(7) 4 0.646(10) d . . .
O17 O 0.0863(13) 0.7523(9) 0.4250(18) Uani 0.183(7) 4 0.646(10) d . . .
C24 C 0.0909(15) 0.7059(11) 0.163(2) Uani 0.183(7) 4 0.646(10) d . . .
N4 N 0.0635(15) 0.7218(11) 0.264(2) Uani 0.183(7) 4 0.646(10) d . . .
C25 C 0.0419(16) 0.6641(12) 0.203(2) Uani 0.183(7) 4 0.646(10) d . . .
C26 C 0.0628(17) 0.8100(11) 0.198(2) Uani 0.183(7) 4 0.646(10) d . . .
H1c2 H 0.202086 0.351634 -0.124116 Uiso 0.089 4 0.760(10) d . . .
H2c2 H 0.266104 0.386795 -0.130106 Uiso 0.089 4 0.760(10) d . . .
H3c2 H 0.263995 0.323763 -0.172126 Uiso 0.089 4 0.760(10) d . . .
H1c7 H 0.302402 0.222403 0.003925 Uiso 0.089 4 0.760(10) d . . .
H1c9 H 0.169265 0.221291 -0.061712 Uiso 0.089 4 0.760(10) d . . .
H2c9 H 0.166409 0.292417 -0.108374 Uiso 0.089 4 0.760(10) d . . .
H1c10 H 0.311634 0.318756 -0.01186 Uiso 0.089 4 0.760(10) d . . .
H2c10 H 0.255621 0.355967 0.039761 Uiso 0.089 4 0.760(10) d . . .
H1c11 H 0.457472 0.265993 0.126993 Uiso 0.2022 4 0.832(10) d . . .
H2c11 H 0.501709 0.315923 0.188645 Uiso 0.2022 4 0.832(10) d . . .
H1c12 H 0.120779 0.266485 0.074562 Uiso 0.089 4 0.760(10) d . . .
H2c12 H 0.194671 0.271547 0.09642 Uiso 0.089 4 0.760(10) d . . .
H3c12 H 0.156902 0.3238 0.050018 Uiso 0.089 4 0.760(10) d . . .
H1c13 H 0.281206 0.037418 -0.144784 Uiso 0.0776 4 0.865(10) d . . .
H1c14 H 0.289333 0.001528 -0.304088 Uiso 0.0776 4 0.865(10) d . . .
H2c14 H 0.298506 0.043241 -0.399629 Uiso 0.0776 4 0.865(10) d . . .
H1c15 H 0.213873 -0.018673 -0.433885 Uiso 0.0776 4 0.865(10) d . . .
H2c15 H 0.17911 0.002124 -0.331324 Uiso 0.0776 4 0.865(10) d . . .
H3c15 H 0.188013 0.044182 -0.426335 Uiso 0.0776 4 0.865(10) d . . .
H1c16 H 0.250955 0.134867 -0.394066 Uiso 0.0776 4 0.865(10) d . . .
H2c16 H 0.269871 0.165171 -0.287068 Uiso 0.0776 4 0.865(10) d . . .
H1c17 H 0.165151 0.186934 -0.310914 Uiso 0.0776 4 0.865(10) d . . .
H2c17 H 0.14842 0.123744 -0.341866 Uiso 0.0776 4 0.865(10) d . . .
H3c17 H 0.165371 0.13885 -0.224886 Uiso 0.0776 4 0.865(10) d . . .
H1c18 H 0.551144 0.27428 0.267946 Uiso 0.2022 4 0.832(10) d . . .
H2c18 H 0.530647 0.220121 0.349665 Uiso 0.2022 4 0.832(10) d . . .
H1c19 H 0.519632 0.337326 0.380775 Uiso 0.2022 4 0.832(10) d . . .
H2c19 H 0.464619 0.297716 0.423066 Uiso 0.2022 4 0.832(10) d . . .
H3c19 H 0.534831 0.290575 0.465677 Uiso 0.2022 4 0.832(10) d . . .
H1c20 H 0.440056 0.182467 0.320022 Uiso 0.2022 4 0.832(10) d . . .
H1c21 H 0.417229 0.364714 0.223743 Uiso 0.2022 4 0.832(10) d . . .
H2c21 H 0.380383 0.328217 0.139643 Uiso 0.2022 4 0.832(10) d . . .
H3c21 H 0.380108 0.309431 0.258106 Uiso 0.2022 4 0.832(10) d . . .
H1c22 H 0.10944 0.676031 0.376384 Uiso 0.2197 4 0.646(10) d . . .
H1c23 H 0.009143 0.783921 0.323049 Uiso 0.2197 4 0.646(10) d . . .
H2c23 H -0.015735 0.758618 0.208396 Uiso 0.2197 4 0.646(10) d . . .
H1c24 H 0.133211 0.690512 0.1737 Uiso 0.2197 4 0.646(10) d . . .
H2c24 H 0.072314 0.728911 0.108456 Uiso 0.2197 4 0.646(10) d . . .
H1c25 H 0.051419 0.654275 0.274402 Uiso 0.2197 4 0.646(10) d . . .
H2c25 H -0.000035 0.681018 0.198926 Uiso 0.2197 4 0.646(10) d . . .
H3c25 H 0.042937 0.630145 0.160105 Uiso 0.2197 4 0.646(10) d . . .
H1c26 H 0.059696 0.847138 0.230172 Uiso 0.2197 4 0.646(10) d . . .
H2c26 H 0.106213 0.796474 0.203211 Uiso 0.2197 4 0.646(10) d . . .
H3c26 H 0.050521 0.812506 0.125568 Uiso 0.2197 4 0.646(10) d . . .
C27a C 0.0631(2) 0.0543(2) 0.0107(4) Uani 0.0318(13) 4 1 d . . .
C28a C -0.0646(2) -0.0116(2) -0.0944(5) Uani 0.0326(13) 4 1 d . . .
B1a B -0.0358(3) -0.0242(3) 0.0190(5) Uani 0.0350(17) 4 1 d . . .
B2a B 0.0583(3) 0.0309(3) -0.1075(5) Uani 0.0359(17) 4 1 d . . .
B3a B -0.0034(3) 0.0425(3) 0.0690(5) Uani 0.0388(18) 4 1 d . . .
B4a B 0.0051(3) 0.0859(3) -0.0482(5) Uani 0.0392(18) 4 1 d . . .
B5a B 0.0083(3) -0.0321(3) -0.1058(5) Uani 0.0335(17) 4 1 d . . .
B6a B 0.0500(3) -0.0128(3) 0.0138(5) Uani 0.0351(17) 4 1 d . . .
B7a B -0.0238(3) 0.0381(3) -0.1502(5) Uani 0.0372(18) 4 1 d . . .
B8a B -0.0672(3) 0.0455(3) -0.0238(6) Uani 0.0384(18) 4 1 d . . .
H1b1a H -0.066(2) -0.044(2) 0.075(3) Uiso 0.042 4 1 d . . .
H1b2a H 0.0973(17) 0.035(2) -0.159(3) Uiso 0.043 4 1 d . . .
H1b3a H -0.014(2) 0.061(2) 0.142(2) Uiso 0.0466 4 1 d . . .
H1b4a H 0.002(3) 0.1307(9) -0.055(4) Uiso 0.047 4 1 d . . .
H1b5a H 0.012(2) -0.0701(13) -0.149(3) Uiso 0.0403 4 1 d . . .
H1b6a H 0.0840(19) -0.0371(19) 0.056(4) Uiso 0.0422 4 1 d . . .
H1b7a H -0.044(2) 0.051(2) -0.222(2) Uiso 0.0447 4 1 d . . .
H1b8a H -0.1133(13) 0.062(2) -0.008(4) Uiso 0.0461 4 1 d . . .
C27b C 0.4591(5) 0.0596(4) 0.0689(6) Uani 0.0318(13) 4 1 d . . .
C28b C 0.5855(5) -0.0096(4) -0.0333(6) Uani 0.0326(14) 4 1 d . . .
B1b B 0.5129(6) -0.0302(5) -0.0415(7) Uani 0.0350(18) 4 1 d . . .
B2b B 0.5261(4) 0.0487(5) 0.1274(6) Uani 0.0359(18) 4 1 d . . .
B3b B 0.4631(4) 0.0334(6) -0.0468(7) Uani 0.0388(19) 4 1 d . . .
B4b B 0.5156(7) 0.0890(3) 0.0026(7) Uani 0.0392(19) 4 1 d . . .
B5b B 0.5572(6) -0.0189(4) 0.0823(7) Uani 0.0335(17) 4 1 d . . .
B6b B 0.4714(5) -0.0076(4) 0.0764(6) Uani 0.0351(17) 4 1 d . . .
B7b B 0.5888(4) 0.0497(6) 0.0298(7) Uani 0.0372(18) 4 1 d . . .
B8b B 0.5434(5) 0.0380(4) -0.0935(6) Uani 0.0384(19) 4 1 d . . .
H1b1b H 0.501(2) -0.059(2) -0.102(3) Uiso 0.042 4 1 d . . .
H1b2b H 0.533(2) 0.063(2) 0.205(3) Uiso 0.043 4 1 d . . .
H1b3b H 0.4279(18) 0.043(2) -0.104(4) Uiso 0.0466 4 1 d . . .
H1b4b H 0.516(3) 0.1328(10) -0.016(4) Uiso 0.047 4 1 d . . .
H1b5b H 0.582(2) -0.0508(15) 0.124(4) Uiso 0.0403 4 1 d . . .
H1b6b H 0.435(2) -0.031(2) 0.114(3) Uiso 0.0422 4 1 d . . .
H1b7b H 0.6353(17) 0.067(2) 0.031(3) Uiso 0.0447 4 1 d . . .
H1b8b H 0.557(2) 0.046(2) -0.172(3) Uiso 0.0461 4 1 d . . .
C27c C 0.2787(7) -0.0906(5) 0.0260(11) Uani 0.0318(13) 4 0.408(9) d . . .
C28c C 0.2772(7) -0.2180(5) -0.0950(11) Uani 0.0326(14) 4 0.408(9) d . . .
B1c B 0.3347(7) -0.1939(6) -0.0258(11) Uani 0.0350(18) 4 0.408(9) d . . .
B2c B 0.2548(7) -0.1021(5) -0.0920(10) Uani 0.0359(18) 4 0.408(9) d . . .
B3c B 0.2999(7) -0.1500(6) 0.0771(10) Uani 0.0388(19) 4 0.408(9) d . . .
B4c B 0.2200(6) -0.1349(6) 0.0283(11) Uani 0.0392(19) 4 0.408(9) d . . .
B5c B 0.3026(6) -0.1596(6) -0.1452(11) Uani 0.0335(17) 4 0.408(9) d . . .
B6c B 0.3366(7) -0.1170(5) -0.0403(11) Uani 0.0351(17) 4 0.408(9) d . . .
B7c B 0.2197(7) -0.1725(6) -0.0967(10) Uani 0.0372(18) 4 0.408(9) d . . .
B8c B 0.2528(7) -0.2062(5) 0.0233(11) Uani 0.0384(19) 4 0.408(9) d . . .
H1b1c H 0.368(2) -0.2232(19) 0.006(4) Uiso 0.042 4 0.408(9) d . . .
H1b2c H 0.239(2) -0.0683(17) -0.140(4) Uiso 0.043 4 0.408(9) d . . .
H1b3c H 0.309(2) -0.154(2) 0.158(3) Uiso 0.0466 4 0.408(9) d . . .
H1b4c H 0.1777(19) -0.127(2) 0.071(4) Uiso 0.047 4 0.408(9) d . . .
H1b5c H 0.3204(19) -0.166(2) -0.222(3) Uiso 0.0403 4 0.408(9) d . . .
H1b6c H 0.379(2) -0.0922(19) -0.042(4) Uiso 0.0422 4 0.408(9) d . . .
H1b7c H 0.178(2) -0.188(2) -0.135(3) Uiso 0.0447 4 0.408(9) d . . .
H1b8c H 0.237(2) -0.2423(13) 0.065(4) Uiso 0.0461 4 0.408(9) d . . .
C27d C 0.2792(6) -0.0890(4) 0.0185(8) Uani 0.0318(13) 4 0.592(9) d . . .
C28d C 0.2824(6) -0.2183(4) -0.0955(8) Uani 0.0326(14) 4 0.592(9) d . . .
B1d B 0.3436(5) -0.1797(5) -0.0725(8) Uani 0.0350(17) 4 0.592(9) d . . .
B2d B 0.2312(5) -0.1106(4) -0.0717(9) Uani 0.0359(18) 4 0.592(9) d . . .
B3d B 0.3275(5) -0.1397(5) 0.0469(9) Uani 0.0388(19) 4 0.592(9) d . . .
B4d B 0.2410(6) -0.1441(5) 0.0599(8) Uani 0.0392(19) 4 0.592(9) d . . .
B5d B 0.2752(5) -0.1588(5) -0.1560(8) Uani 0.0335(17) 4 0.592(9) d . . .
B6d B 0.3200(6) -0.1055(4) -0.0834(8) Uani 0.0351(17) 4 0.592(9) d . . .
B7d B 0.2191(5) -0.1864(5) -0.0544(9) Uani 0.0372(18) 4 0.592(9) d . . .
B8d B 0.2883(6) -0.2065(4) 0.0290(9) Uani 0.0384(19) 4 0.592(9) d . . .
H1b1d H 0.389(2) -0.1996(19) -0.069(4) Uiso 0.042 4 0.592(9) d . . .
H1b2d H 0.195(2) -0.0835(16) -0.102(4) Uiso 0.043 4 0.592(9) d . . .
H1b3d H 0.3569(18) -0.137(2) 0.114(4) Uiso 0.0466 4 0.592(9) d . . .
H1b4d H 0.213(2) -0.144(2) 0.129(3) Uiso 0.047 4 0.592(9) d . . .
H1b5d H 0.273(2) -0.164(2) -0.238(3) Uiso 0.0403 4 0.592(9) d . . .
H1b6d H 0.349(2) -0.0728(18) -0.114(4) Uiso 0.0422 4 0.592(9) d . . .
H1b7d H 0.1777(18) -0.212(2) -0.061(4) Uiso 0.0447 4 0.592(9) d . . .
H1b8d H 0.295(2) -0.2428(13) 0.076(4) Uiso 0.0461 4 0.592(9) d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 Zn2 . . 3.1453(15) ?
Zn1 O1 . . 2.033(5) ?
Zn1 O6 . . 2.171(5) ?
Zn1 O7 . . 2.128(9) ?
Zn1 O13 . . 2.124(5) ?
Zn1 O15 . . 2.083(4) ?
Zn1 O16 . . 2.072(8) ?
Zn2 Zn3 . . 3.1116(12) ?
Zn2 Zn4 . . 3.2318(12) ?
Zn2 O1 . . 1.928(4) ?
Zn2 O3 . . 1.942(5) ?
Zn2 O4 . . 1.956(5) ?
Zn2 O12 . . 2.046(5) ?
Zn3 Zn4 . . 3.0377(11) ?
Zn3 O1 . . 1.909(4) ?
Zn3 O5 . . 1.955(5) ?
Zn3 O9 . . 1.973(5) ?
Zn3 O11 . . 1.912(5) ?
Zn4 O1 . . 1.940(4) ?
Zn4 O2 . . 2.036(5) ?
Zn4 O8 . . 2.147(6) ?
Zn4 O10 . . 2.113(6) ?
Zn4 O14 . . 1.965(14) ?
O2 C1 . . 1.247(10) ?
O3 C5 . . 1.279(9) ?
O4 C3 . . 1.262(9) ?
O5 C1 . . 1.256(9) ?
O6 C6 . . 1.218(8) ?
N1 C7 . . 1.350(15) ?
N1 C9 . . 1.450(16) ?
N1 C10 . . 1.450(14) ?
N1 C12 . . 1.556(18) ?
O7 C7 . . 1.158(15) ?
O8 C5 . . 1.223(10) ?
O9 C4 . . 1.249(9) ?
O10 C8 . . 1.229(9) ?
O11 C6 . . 1.282(9) ?
O12 C4 . . 1.248(9) ?
O13 C3 . . 1.223(9) ?
O14 C20 . . 0.96(3) ?
C1 C28b . 2_655 1.501(12) ?
O15 C8 . . 1.245(9) ?
C2 C10 . . 1.500(17) ?
C2 H1c2 . . 0.96 ?
C2 H2c2 . . 0.96 ?
C2 H3c2 . . 0.96 ?
C3 C27a . . 1.513(9) ?
C4 C28a . 2_555 1.512(9) ?
C5 C28c . 4_555 1.516(14) ?
C6 C27c . . 1.498(14) ?
C7 H1c7 . . 0.96 ?
C8 C27b . . 1.513(12) ?
C9 C12 . . 1.500(16) ?
C9 H1c9 . . 0.96 ?
C9 H2c9 . . 0.96 ?
N2 C11 . . 1.45(3) ?
N2 C18 . . 1.45(2) ?
N2 C20 . . 1.35(2) ?
C10 H1c10 . . 0.96 ?
C10 H2c10 . . 0.96 ?
C11 C21 . . 1.50(2) ?
C11 H1c11 . . 0.96 ?
C11 H2c11 . . 0.96 ?
C12 H1c12 . . 0.96 ?
C12 H2c12 . . 0.96 ?
C12 H3c12 . . 0.96 ?
O16 C13 . . 1.184(14) ?
N3 C13 . . 1.350(10) ?
N3 C14 . . 1.450(12) ?
N3 C16 . . 1.450(12) ?
C13 H1c13 . . 0.96 ?
C14 C15 . . 1.500(14) ?
C14 H1c14 . . 0.96 ?
C14 H2c14 . . 0.96 ?
C15 H1c15 . . 0.96 ?
C15 H2c15 . . 0.96 ?
C15 H3c15 . . 0.96 ?
C16 C17 . . 1.500(13) ?
C16 H1c16 . . 0.96 ?
C16 H2c16 . . 0.96 ?
C17 H1c17 . . 0.96 ?
C17 H2c17 . . 0.96 ?
C17 H3c17 . . 0.96 ?
C18 C19 . . 1.50(3) ?
C18 H1c18 . . 0.96 ?
C18 H2c18 . . 0.96 ?
C19 H1c19 . . 0.96 ?
C19 H2c19 . . 0.96 ?
C19 H3c19 . . 0.96 ?
C20 H1c20 . . 0.96 ?
C21 H1c21 . . 0.96 ?
C21 H2c21 . . 0.96 ?
C21 H3c21 . . 0.96 ?
C22 O17 . . 1.26(4) ?
C22 N4 . . 1.35(4) ?
C22 H1c22 . . 0.96 ?
C23 N4 . . 1.45(4) ?
C23 C26 . . 1.50(4) ?
C23 H1c23 . . 0.96 ?
C23 H2c23 . . 0.96 ?
C24 N4 . . 1.45(4) ?
C24 C25 . . 1.50(4) ?
C24 H1c24 . . 0.96 ?
C24 H2c24 . . 0.96 ?
N4 C25 . . 1.62(4) ?
C25 H1c25 . . 0.96 ?
C25 H2c25 . . 0.96 ?
C25 H3c25 . . 0.96 ?
C26 H1c26 . . 0.96 ?
C26 H2c26 . . 0.96 ?
C26 H3c26 . . 0.96 ?
C27a B2a . . 1.602(8) ?
C27a B3a . . 1.594(8) ?
C27a B4a . . 1.601(8) ?
C27a B6a . . 1.595(8) ?
C28a B1a . . 1.588(8) ?
C28a B5a . . 1.597(8) ?
C28a B7a . . 1.602(8) ?
C28a B8a . . 1.610(9) ?
B1a B3a . . 1.814(10) ?
B1a B5a . . 1.842(9) ?
B1a B6a . . 1.808(9) ?
B1a B8a . . 1.838(9) ?
B1a H1b1a . . 1.05(4) ?
B2a B4a . . 1.857(9) ?
B2a B5a . . 1.803(9) ?
B2a B6a . . 1.857(9) ?
B2a B7a . . 1.801(9) ?
B2a H1b2a . . 1.05(4) ?
B3a B4a . . 1.810(9) ?
B3a B6a . . 1.844(9) ?
B3a B8a . . 1.777(9) ?
B3a H1b3a . . 1.05(4) ?
B4a B7a . . 1.815(9) ?
B4a B8a . . 1.803(9) ?
B4a H1b4a . . 1.05(2) ?
B5a B6a . . 1.808(9) ?
B5a B7a . . 1.857(9) ?
B5a H1b5a . . 1.05(4) ?
B6a H1b6a . . 1.05(4) ?
B7a B8a . . 1.850(9) ?
B7a H1b7a . . 1.05(4) ?
B8a H1b8a . . 1.05(3) ?
C27b B2b . . 1.602(12) ?
C27b B3b . . 1.594(12) ?
C27b B4b . . 1.601(15) ?
C27b B6b . . 1.595(14) ?
C28b B1b . . 1.588(15) ?
C28b B5b . . 1.597(12) ?
C28b B7b . . 1.602(15) ?
C28b B8b . . 1.610(13) ?
B1b B3b . . 1.814(17) ?
B1b B5b . . 1.842(14) ?
B1b B6b . . 1.808(13) ?
B1b B8b . . 1.838(14) ?
B1b H1b1b . . 1.05(5) ?
B2b B4b . . 1.857(12) ?
B2b B5b . . 1.803(14) ?
B2b B6b . . 1.857(14) ?
B2b B7b . . 1.801(12) ?
B2b H1b2b . . 1.05(4) ?
B3b B4b . . 1.810(16) ?
B3b B6b . . 1.844(14) ?
B3b B8b . . 1.777(13) ?
B3b H1b3b . . 1.05(4) ?
B4b B7b . . 1.815(16) ?
B4b B8b . . 1.803(13) ?
B4b H1b4b . . 1.05(3) ?
B5b B6b . . 1.808(16) ?
B5b B7b . . 1.857(16) ?
B5b H1b5b . . 1.05(4) ?
B6b H1b6b . . 1.05(5) ?
B7b B8b . . 1.850(12) ?
B7b H1b7b . . 1.05(4) ?
B8b H1b8b . . 1.05(4) ?
C27c B2c . . 1.602(19) ?
C27c B3c . . 1.594(19) ?
C27c B4c . . 1.601(19) ?
C27c B6c . . 1.59(2) ?
C28c B1c . . 1.59(2) ?
C28c B5c . . 1.597(19) ?
C28c B7c . . 1.602(19) ?
C28c B8c . . 1.61(2) ?
B1c B3c . . 1.814(19) ?
B1c B5c . . 1.84(2) ?
B1c B6c . . 1.808(18) ?
B1c B8c . . 1.84(2) ?
B1c H1b1c . . 1.05(5) ?
B2c B4c . . 1.857(19) ?
B2c B5c . . 1.803(19) ?
B2c B6c . . 1.86(2) ?
B2c B7c . . 1.801(18) ?
B2c H1b2c . . 1.05(5) ?
B3c B4c . . 1.81(2) ?
B3c B6c . . 1.844(19) ?
B3c B8c . . 1.777(19) ?
B3c H1b3c . . 1.05(4) ?
B4c B7c . . 1.815(19) ?
B4c B8c . . 1.803(18) ?
B4c H1b4c . . 1.05(4) ?
B5c B6c . . 1.808(19) ?
B5c B7c . . 1.857(19) ?
B5c H1b5c . . 1.05(5) ?
B6c H1b6c . . 1.05(5) ?
B7c B8c . . 1.850(19) ?
B7c H1b7c . . 1.05(5) ?
B8c H1b8c . . 1.05(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Zn2 Zn1 O1 . . . 36.28(12) ?
Zn2 Zn1 O6 . . . 121.17(13) ?
Zn2 Zn1 O7 . . . 60.3(3) ?
Zn2 Zn1 O13 . . . 68.89(14) ?
Zn2 Zn1 O15 . . . 123.73(15) ?
Zn2 Zn1 O16 . . . 134.2(2) ?
O1 Zn1 O6 . . . 99.41(17) ?
O1 Zn1 O7 . . . 84.7(3) ?
O1 Zn1 O13 . . . 92.48(18) ?
O1 Zn1 O15 . . . 97.13(19) ?
O1 Zn1 O16 . . . 169.7(3) ?
O6 Zn1 O7 . . . 174.1(3) ?
O6 Zn1 O13 . . . 82.99(19) ?
O6 Zn1 O15 . . . 86.68(18) ?
O6 Zn1 O16 . . . 90.0(3) ?
O7 Zn1 O13 . . . 92.7(3) ?
O7 Zn1 O15 . . . 97.0(3) ?
O7 Zn1 O16 . . . 85.6(4) ?
O13 Zn1 O15 . . . 166.9(2) ?
O13 Zn1 O16 . . . 84.5(3) ?
O15 Zn1 O16 . . . 87.5(3) ?
Zn1 Zn2 Zn3 . . . 63.40(3) ?
Zn1 Zn2 Zn4 . . . 62.57(3) ?
Zn1 Zn2 O1 . . . 38.61(13) ?
Zn1 Zn2 O3 . . . 121.00(16) ?
Zn1 Zn2 O4 . . . 82.70(16) ?
Zn1 Zn2 O12 . . . 134.17(15) ?
Zn3 Zn2 Zn4 . . . 57.19(3) ?
Zn3 Zn2 O1 . . . 35.61(13) ?
Zn3 Zn2 O3 . . . 137.00(16) ?
Zn3 Zn2 O4 . . . 107.01(16) ?
Zn3 Zn2 O12 . . . 75.12(15) ?
Zn4 Zn2 O1 . . . 33.45(13) ?
Zn4 Zn2 O3 . . . 85.73(15) ?
Zn4 Zn2 O4 . . . 145.22(16) ?
Zn4 Zn2 O12 . . . 110.41(16) ?
O1 Zn2 O3 . . . 117.8(2) ?
O1 Zn2 O4 . . . 114.9(2) ?
O1 Zn2 O12 . . . 109.3(2) ?
O3 Zn2 O4 . . . 116.0(2) ?
O3 Zn2 O12 . . . 102.3(2) ?
O4 Zn2 O12 . . . 92.0(2) ?
Zn2 Zn3 Zn4 . . . 63.40(3) ?
Zn2 Zn3 O1 . . . 36.01(13) ?
Zn2 Zn3 O5 . . . 129.54(17) ?
Zn2 Zn3 O9 . . . 77.64(16) ?
Zn2 Zn3 O11 . . . 126.28(17) ?
Zn4 Zn3 O1 . . . 38.26(13) ?
Zn4 Zn3 O5 . . . 77.22(16) ?
Zn4 Zn3 O9 . . . 127.65(17) ?
Zn4 Zn3 O11 . . . 130.34(18) ?
O1 Zn3 O5 . . . 115.5(2) ?
O1 Zn3 O9 . . . 113.6(2) ?
O1 Zn3 O11 . . . 116.3(2) ?
O5 Zn3 O9 . . . 106.5(2) ?
O5 Zn3 O11 . . . 102.9(2) ?
O9 Zn3 O11 . . . 100.4(2) ?
Zn2 Zn4 Zn3 . . . 59.42(3) ?
Zn2 Zn4 O1 . . . 33.21(13) ?
Zn2 Zn4 O2 . . . 117.61(16) ?
Zn2 Zn4 O8 . . . 61.49(16) ?
Zn2 Zn4 O10 . . . 125.54(15) ?
Zn2 Zn4 O14 . . . 119.3(4) ?
Zn3 Zn4 O1 . . . 37.54(13) ?
Zn3 Zn4 O2 . . . 77.62(16) ?
Zn3 Zn4 O8 . . . 104.64(16) ?
Zn3 Zn4 O10 . . . 80.61(16) ?
Zn3 Zn4 O14 . . . 166.0(6) ?
O1 Zn4 O2 . . . 114.2(2) ?
O1 Zn4 O8 . . . 94.3(2) ?
O1 Zn4 O10 . . . 92.7(2) ?
O1 Zn4 O14 . . . 133.2(6) ?
O2 Zn4 O8 . . . 92.7(2) ?
O2 Zn4 O10 . . . 83.8(2) ?
O2 Zn4 O14 . . . 112.6(6) ?
O8 Zn4 O10 . . . 173.0(2) ?
O8 Zn4 O14 . . . 84.9(5) ?
O10 Zn4 O14 . . . 90.8(5) ?
Zn1 O1 Zn2 . . . 105.1(2) ?
Zn1 O1 Zn3 . . . 113.0(2) ?
Zn1 O1 Zn4 . . . 112.9(2) ?
Zn2 O1 Zn3 . . . 108.4(2) ?
Zn2 O1 Zn4 . . . 113.3(2) ?
Zn3 O1 Zn4 . . . 104.2(2) ?
Zn4 O2 C1 . . . 119.6(4) ?
Zn2 O3 C5 . . . 113.7(4) ?
Zn2 O4 C3 . . . 118.4(5) ?
Zn3 O5 C1 . . . 128.6(5) ?
Zn1 O6 C6 . . . 131.2(4) ?
C7 N1 C9 . . . 104.7(10) ?
C7 N1 C10 . . . 121.5(11) ?
C7 N1 C12 . . . 115.3(10) ?
C9 N1 C10 . . . 121.8(10) ?
C9 N1 C12 . . . 59.7(7) ?
C10 N1 C12 . . . 117.9(9) ?
Zn1 O7 C7 . . . 127.8(10) ?
Zn4 O8 C5 . . . 133.4(5) ?
Zn3 O9 C4 . . . 127.2(5) ?
Zn4 O10 C8 . . . 118.0(5) ?
Zn3 O11 C6 . . . 125.0(4) ?
Zn2 O12 C4 . . . 124.7(5) ?
Zn1 O13 C3 . . . 132.1(5) ?
Zn4 O14 C20 . . . 130.0(18) ?
O2 C1 O5 . . . 125.6(7) ?
O2 C1 C28b . . 2_655 118.4(7) ?
O5 C1 C28b . . 2_655 116.0(7) ?
Zn1 O15 C8 . . . 119.3(4) ?
C10 C2 H1c2 . . . 109.47 ?
C10 C2 H2c2 . . . 109.47 ?
C10 C2 H3c2 . . . 109.47 ?
H1c2 C2 H2c2 . . . 109.47 ?
H1c2 C2 H3c2 . . . 109.47 ?
H2c2 C2 H3c2 . . . 109.47 ?
O4 C3 O13 . . . 128.4(7) ?
O4 C3 C27a . . . 114.5(6) ?
O13 C3 C27a . . . 117.1(6) ?
O9 C4 O12 . . . 127.6(7) ?
O9 C4 C28a . . 2_555 114.9(6) ?
O12 C4 C28a . . 2_555 117.5(6) ?
O3 C5 O8 . . . 126.7(7) ?
O3 C5 C28c . . 4_555 117.0(8) ?
O8 C5 C28c . . 4_555 116.3(8) ?
O6 C6 O11 . . . 128.1(6) ?
O6 C6 C27c . . . 122.7(8) ?
O11 C6 C27c . . . 109.1(7) ?
N1 C7 O7 . . . 127.5(14) ?
N1 C7 H1c7 . . . 116.25 ?
O7 C7 H1c7 . . . 116.25 ?
O10 C8 O15 . . . 127.3(7) ?
O10 C8 C27b . . . 115.3(6) ?
O15 C8 C27b . . . 117.5(6) ?
N1 C9 C12 . . . 63.7(8) ?
N1 C9 H1c9 . . . 109.47 ?
N1 C9 H2c9 . . . 109.47 ?
C12 C9 H1c9 . . . 109.47 ?
C12 C9 H2c9 . . . 109.47 ?
H1c9 C9 H2c9 . . . 133.8 ?
C11 N2 C18 . . . 101.7(14) ?
C11 N2 C20 . . . 119(2) ?
C18 N2 C20 . . . 119.9(16) ?
N1 C10 C2 . . . 106.3(10) ?
N1 C10 H1c10 . . . 109.47 ?
N1 C10 H2c10 . . . 109.47 ?
C2 C10 H1c10 . . . 109.47 ?
C2 C10 H2c10 . . . 109.47 ?
H1c10 C10 H2c10 . . . 112.43 ?
N2 C11 C21 . . . 92.9(16) ?
N2 C11 H1c11 . . . 109.47 ?
N2 C11 H2c11 . . . 109.47 ?
C21 C11 H1c11 . . . 109.47 ?
C21 C11 H2c11 . . . 109.47 ?
H1c11 C11 H2c11 . . . 122.14 ?
N1 C12 C9 . . . 56.6(8) ?
N1 C12 H1c12 . . . 150.87 ?
N1 C12 H2c12 . . . 60.66 ?
N1 C12 H3c12 . . . 99.58 ?
C9 C12 H1c12 . . . 109.47 ?
C9 C12 H2c12 . . . 109.47 ?
C9 C12 H3c12 . . . 109.47 ?
H1c12 C12 H2c12 . . . 109.47 ?
H1c12 C12 H3c12 . . . 109.47 ?
H2c12 C12 H3c12 . . . 109.47 ?
Zn1 O16 C13 . . . 124.2(8) ?
C13 N3 C14 . . . 119.4(9) ?
C13 N3 C16 . . . 121.1(9) ?
C14 N3 C16 . . . 119.3(7) ?
O16 C13 N3 . . . 125.9(12) ?
O16 C13 H1c13 . . . 117.05 ?
N3 C13 H1c13 . . . 117.05 ?
N3 C14 C15 . . . 109.4(9) ?
N3 C14 H1c14 . . . 109.47 ?
N3 C14 H2c14 . . . 109.47 ?
C15 C14 H1c14 . . . 109.47 ?
C15 C14 H2c14 . . . 109.47 ?
H1c14 C14 H2c14 . . . 109.56 ?
C14 C15 H1c15 . . . 109.47 ?
C14 C15 H2c15 . . . 109.47 ?
C14 C15 H3c15 . . . 109.47 ?
H1c15 C15 H2c15 . . . 109.47 ?
H1c15 C15 H3c15 . . . 109.47 ?
H2c15 C15 H3c15 . . . 109.47 ?
N3 C16 C17 . . . 107.9(8) ?
N3 C16 H1c16 . . . 109.47 ?
N3 C16 H2c16 . . . 109.47 ?
C17 C16 H1c16 . . . 109.47 ?
C17 C16 H2c16 . . . 109.47 ?
H1c16 C16 H2c16 . . . 111.02 ?
C16 C17 H1c17 . . . 109.47 ?
C16 C17 H2c17 . . . 109.47 ?
C16 C17 H3c17 . . . 109.47 ?
H1c17 C17 H2c17 . . . 109.47 ?
H1c17 C17 H3c17 . . . 109.47 ?
H2c17 C17 H3c17 . . . 109.47 ?
N2 C18 C19 . . . 90.3(14) ?
N2 C18 H1c18 . . . 109.47 ?
N2 C18 H2c18 . . . 109.47 ?
C19 C18 H1c18 . . . 109.47 ?
C19 C18 H2c18 . . . 109.47 ?
H1c18 C18 H2c18 . . . 123.57 ?
C18 C19 H1c19 . . . 109.47 ?
C18 C19 H2c19 . . . 109.47 ?
C18 C19 H3c19 . . . 109.47 ?
H1c19 C19 H2c19 . . . 109.47 ?
H1c19 C19 H3c19 . . . 109.47 ?
H2c19 C19 H3c19 . . . 109.47 ?
O14 C20 N2 . . . 136(2) ?
O14 C20 H1c20 . . . 111.81 ?
N2 C20 H1c20 . . . 111.81 ?
C11 C21 H1c21 . . . 109.47 ?
C11 C21 H2c21 . . . 109.47 ?
C11 C21 H3c21 . . . 109.47 ?
H1c21 C21 H2c21 . . . 109.47 ?
H1c21 C21 H3c21 . . . 109.47 ?
H2c21 C21 H3c21 . . . 109.47 ?
O17 C22 N4 . . . 116(3) ?
O17 C22 H1c22 . . . 121.82 ?
N4 C22 H1c22 . . . 121.82 ?
N4 C23 C26 . . . 98(2) ?
N4 C23 H1c23 . . . 109.47 ?
N4 C23 H2c23 . . . 109.47 ?
C26 C23 H1c23 . . . 109.47 ?
C26 C23 H2c23 . . . 109.47 ?
H1c23 C23 H2c23 . . . 119.1 ?
N4 C24 C25 . . . 67(2) ?
N4 C24 H1c24 . . . 109.47 ?
N4 C24 H2c24 . . . 109.47 ?
C25 C24 H1c24 . . . 109.47 ?
C25 C24 H2c24 . . . 109.47 ?
H1c24 C24 H2c24 . . . 132.98 ?
C22 N4 C23 . . . 118(3) ?
C22 N4 C24 . . . 126(3) ?
C22 N4 C25 . . . 113(2) ?
C23 N4 C24 . . . 112(2) ?
C23 N4 C25 . . . 115(2) ?
C24 N4 C25 . . . 58.2(18) ?
C24 C25 N4 . . . 55.2(17) ?
C24 C25 H1c25 . . . 109.47 ?
C24 C25 H2c25 . . . 109.47 ?
C24 C25 H3c25 . . . 109.47 ?
N4 C25 H1c25 . . . 71.77 ?
N4 C25 H2c25 . . . 86.09 ?
N4 C25 H3c25 . . . 162.09 ?
H1c25 C25 H2c25 . . . 109.47 ?
H1c25 C25 H3c25 . . . 109.47 ?
H2c25 C25 H3c25 . . . 109.47 ?
C23 C26 H1c26 . . . 109.47 ?
C23 C26 H2c26 . . . 109.47 ?
C23 C26 H3c26 . . . 109.47 ?
H1c26 C26 H2c26 . . . 109.47 ?
H1c26 C26 H3c26 . . . 109.47 ?
H2c26 C26 H3c26 . . . 109.47 ?
C3 C27a B2a . . . 125.6(5) ?
C3 C27a B3a . . . 125.7(5) ?
C3 C27a B4a . . . 126.2(5) ?
C3 C27a B6a . . . 124.1(5) ?
B2a C27a B3a . . . 108.7(4) ?
B2a C27a B4a . . . 70.9(4) ?
B2a C27a B6a . . . 71.1(4) ?
B3a C27a B4a . . . 69.0(4) ?
B3a C27a B6a . . . 70.7(4) ?
B4a C27a B6a . . . 109.7(4) ?
C4 C28a B1a 2_554 . . 125.6(5) ?
C4 C28a B5a 2_554 . . 127.9(5) ?
C4 C28a B7a 2_554 . . 124.6(5) ?
C4 C28a B8a 2_554 . . 122.8(5) ?
B1a C28a B5a . . . 70.7(4) ?
B1a C28a B7a . . . 109.6(4) ?
B1a C28a B8a . . . 70.2(4) ?
B5a C28a B7a . . . 71.0(4) ?
B5a C28a B8a . . . 109.3(4) ?
B7a C28a B8a . . . 70.3(4) ?
C28a B1a B3a . . . 107.3(5) ?
C28a B1a B5a . . . 54.9(3) ?
C28a B1a B6a . . . 108.2(4) ?
C28a B1a B8a . . . 55.5(4) ?
C28a B1a H1b1a . . . 118(2) ?
B3a B1a B5a . . . 101.6(4) ?
B3a B1a B6a . . . 61.2(3) ?
B3a B1a B8a . . . 58.2(4) ?
B3a B1a H1b1a . . . 111(2) ?
B5a B1a B6a . . . 59.4(3) ?
B5a B1a B8a . . . 90.6(4) ?
B5a B1a H1b1a . . . 147(2) ?
B6a B1a B8a . . . 102.1(4) ?
B6a B1a H1b1a . . . 132(2) ?
B8a B1a H1b1a . . . 112(2) ?
C27a B2a B4a . . . 54.6(3) ?
C27a B2a B5a . . . 107.7(4) ?
C27a B2a B6a . . . 54.3(3) ?
C27a B2a B7a . . . 108.1(4) ?
C27a B2a H1b2a . . . 121(2) ?
B4a B2a B5a . . . 102.5(4) ?
B4a B2a B6a . . . 89.4(4) ?
B4a B2a B7a . . . 59.5(3) ?
B4a B2a H1b2a . . . 131(3) ?
B5a B2a B6a . . . 59.2(3) ?
B5a B2a B7a . . . 62.0(3) ?
B5a B2a H1b2a . . . 122(3) ?
B6a B2a B7a . . . 102.3(4) ?
B6a B2a H1b2a . . . 130(2) ?
B7a B2a H1b2a . . . 122(2) ?
C27a B3a B1a . . . 108.1(5) ?
C27a B3a B4a . . . 55.7(3) ?
C27a B3a B6a . . . 54.7(3) ?
C27a B3a B8a . . . 109.5(4) ?
C27a B3a H1b3a . . . 121(3) ?
B1a B3a B4a . . . 103.3(4) ?
B1a B3a B6a . . . 59.2(3) ?
B1a B3a B8a . . . 61.6(4) ?
B1a B3a H1b3a . . . 127(3) ?
B4a B3a B6a . . . 91.3(4) ?
B4a B3a B8a . . . 60.3(4) ?
B4a B3a H1b3a . . . 121(3) ?
B6a B3a B8a . . . 103.1(4) ?
B6a B3a H1b3a . . . 139(3) ?
B8a B3a H1b3a . . . 114(3) ?
C27a B4a B2a . . . 54.6(3) ?
C27a B4a B3a . . . 55.3(3) ?
C27a B4a B7a . . . 107.4(5) ?
C27a B4a B8a . . . 107.9(5) ?
C27a B4a H1b4a . . . 123(3) ?
B2a B4a B3a . . . 90.2(4) ?
B2a B4a B7a . . . 58.7(3) ?
B2a B4a B8a . . . 101.8(4) ?
B2a B4a H1b4a . . . 133(3) ?
B3a B4a B7a . . . 102.0(4) ?
B3a B4a B8a . . . 58.9(4) ?
B3a B4a H1b4a . . . 129(3) ?
B7a B4a B8a . . . 61.5(4) ?
B7a B4a H1b4a . . . 122(3) ?
B8a B4a H1b4a . . . 119(3) ?
C28a B5a B1a . . . 54.5(3) ?
C28a B5a B2a . . . 107.8(4) ?
C28a B5a B6a . . . 107.8(4) ?
C28a B5a B7a . . . 54.6(3) ?
C28a B5a H1b5a . . . 112(3) ?
B1a B5a B2a . . . 102.5(4) ?
B1a B5a B6a . . . 59.4(3) ?
B1a B5a B7a . . . 89.7(4) ?
B1a B5a H1b5a . . . 125(2) ?
B2a B5a B6a . . . 61.9(3) ?
B2a B5a B7a . . . 58.9(3) ?
B2a B5a H1b5a . . . 130(3) ?
B6a B5a B7a . . . 102.1(4) ?
B6a B5a H1b5a . . . 128(2) ?
B7a B5a H1b5a . . . 128(2) ?
C27a B6a B1a . . . 108.3(4) ?
C27a B6a B2a . . . 54.6(3) ?
C27a B6a B3a . . . 54.7(3) ?
C27a B6a B5a . . . 107.8(4) ?
C27a B6a H1b6a . . . 115(2) ?
B1a B6a B2a . . . 101.7(4) ?
B1a B6a B3a . . . 59.5(3) ?
B1a B6a B5a . . . 61.2(3) ?
B1a B6a H1b6a . . . 125(2) ?
B2a B6a B3a . . . 89.1(4) ?
B2a B6a B5a . . . 58.9(3) ?
B2a B6a H1b6a . . . 131(2) ?
B3a B6a B5a . . . 101.8(4) ?
B3a B6a H1b6a . . . 126(2) ?
B5a B6a H1b6a . . . 128(2) ?
C28a B7a B2a . . . 107.6(5) ?
C28a B7a B4a . . . 107.9(5) ?
C28a B7a B5a . . . 54.4(3) ?
C28a B7a B8a . . . 55.0(4) ?
C28a B7a H1b7a . . . 113(3) ?
B2a B7a B4a . . . 61.8(4) ?
B2a B7a B5a . . . 59.0(4) ?
B2a B7a B8a . . . 102.1(4) ?
B2a B7a H1b7a . . . 132(2) ?
B4a B7a B5a . . . 102.0(4) ?
B4a B7a B8a . . . 58.9(3) ?
B4a B7a H1b7a . . . 125(3) ?
B5a B7a B8a . . . 89.8(4) ?
B5a B7a H1b7a . . . 131(3) ?
B8a B7a H1b7a . . . 123(2) ?
C28a B8a B1a . . . 54.4(3) ?
C28a B8a B3a . . . 108.1(5) ?
C28a B8a B4a . . . 108.1(4) ?
C28a B8a B7a . . . 54.6(4) ?
C28a B8a H1b8a . . . 116(3) ?
B1a B8a B3a . . . 60.2(4) ?
B1a B8a B4a . . . 102.7(4) ?
B1a B8a B7a . . . 90.0(4) ?
B1a B8a H1b8a . . . 126(3) ?
B3a B8a B4a . . . 60.8(4) ?
B3a B8a B7a . . . 102.0(4) ?
B3a B8a H1b8a . . . 125(3) ?
B4a B8a B7a . . . 59.6(4) ?
B4a B8a H1b8a . . . 127(3) ?
B7a B8a H1b8a . . . 130(3) ?
C8 C27b B2b . . . 125.1(7) ?
C8 C27b B3b . . . 126.2(7) ?
C8 C27b B4b . . . 125.5(8) ?
C8 C27b B6b . . . 124.8(7) ?
B2b C27b B3b . . . 108.7(7) ?
B2b C27b B4b . . . 70.9(7) ?
B2b C27b B6b . . . 71.1(7) ?
B3b C27b B4b . . . 69.0(6) ?
B3b C27b B6b . . . 70.7(7) ?
B4b C27b B6b . . . 109.7(7) ?
C1 C28b B1b 2_654 . . 125.9(7) ?
C1 C28b B5b 2_654 . . 128.0(8) ?
C1 C28b B7b 2_654 . . 124.3(8) ?
C1 C28b B8b 2_654 . . 122.6(6) ?
B1b C28b B5b . . . 70.7(7) ?
B1b C28b B7b . . . 109.6(7) ?
B1b C28b B8b . . . 70.2(6) ?
B5b C28b B7b . . . 71.0(6) ?
B5b C28b B8b . . . 109.3(7) ?
B7b C28b B8b . . . 70.3(6) ?
C28b B1b B3b . . . 107.3(8) ?
C28b B1b B5b . . . 54.9(6) ?
C28b B1b B6b . . . 108.2(7) ?
C28b B1b B8b . . . 55.5(6) ?
C28b B1b H1b1b . . . 118(2) ?
B3b B1b B5b . . . 101.6(6) ?
B3b B1b B6b . . . 61.2(5) ?
B3b B1b B8b . . . 58.2(5) ?
B3b B1b H1b1b . . . 111(3) ?
B5b B1b B6b . . . 59.4(6) ?
B5b B1b B8b . . . 90.6(6) ?
B5b B1b H1b1b . . . 147(3) ?
B6b B1b B8b . . . 102.1(7) ?
B6b B1b H1b1b . . . 132(2) ?
B8b B1b H1b1b . . . 112(3) ?
C27b B2b B4b . . . 54.6(6) ?
C27b B2b B5b . . . 107.7(7) ?
C27b B2b B6b . . . 54.3(5) ?
C27b B2b B7b . . . 108.1(6) ?
C27b B2b H1b2b . . . 121(2) ?
B4b B2b B5b . . . 102.5(6) ?
B4b B2b B6b . . . 89.4(6) ?
B4b B2b B7b . . . 59.5(6) ?
B4b B2b H1b2b . . . 131(3) ?
B5b B2b B6b . . . 59.2(6) ?
B5b B2b B7b . . . 62.0(6) ?
B5b B2b H1b2b . . . 122(3) ?
B6b B2b B7b . . . 102.3(6) ?
B6b B2b H1b2b . . . 130(3) ?
B7b B2b H1b2b . . . 122(2) ?
C27b B3b B1b . . . 108.1(7) ?
C27b B3b B4b . . . 55.7(6) ?
C27b B3b B6b . . . 54.7(5) ?
C27b B3b B8b . . . 109.5(7) ?
C27b B3b H1b3b . . . 121(3) ?
B1b B3b B4b . . . 103.3(7) ?
B1b B3b B6b . . . 59.2(6) ?
B1b B3b B8b . . . 61.6(6) ?
B1b B3b H1b3b . . . 127(3) ?
B4b B3b B6b . . . 91.3(6) ?
B4b B3b B8b . . . 60.3(6) ?
B4b B3b H1b3b . . . 121(3) ?
B6b B3b B8b . . . 103.1(6) ?
B6b B3b H1b3b . . . 139(3) ?
B8b B3b H1b3b . . . 114(2) ?
C27b B4b B2b . . . 54.6(5) ?
C27b B4b B3b . . . 55.3(5) ?
C27b B4b B7b . . . 107.4(7) ?
C27b B4b B8b . . . 107.9(7) ?
C27b B4b H1b4b . . . 123(3) ?
B2b B4b B3b . . . 90.2(6) ?
B2b B4b B7b . . . 58.7(5) ?
B2b B4b B8b . . . 101.8(6) ?
B2b B4b H1b4b . . . 133(3) ?
B3b B4b B7b . . . 102.0(7) ?
B3b B4b B8b . . . 58.9(5) ?
B3b B4b H1b4b . . . 129(3) ?
B7b B4b B8b . . . 61.5(6) ?
B7b B4b H1b4b . . . 122(3) ?
B8b B4b H1b4b . . . 119(3) ?
C28b B5b B1b . . . 54.5(5) ?
C28b B5b B2b . . . 107.8(7) ?
C28b B5b B6b . . . 107.8(7) ?
C28b B5b B7b . . . 54.6(5) ?
C28b B5b H1b5b . . . 112(3) ?
B1b B5b B2b . . . 102.5(7) ?
B1b B5b B6b . . . 59.4(6) ?
B1b B5b B7b . . . 89.7(6) ?
B1b B5b H1b5b . . . 125(2) ?
B2b B5b B6b . . . 61.9(6) ?
B2b B5b B7b . . . 58.9(5) ?
B2b B5b H1b5b . . . 130(3) ?
B6b B5b B7b . . . 102.1(7) ?
B6b B5b H1b5b . . . 128(3) ?
B7b B5b H1b5b . . . 128(3) ?
C27b B6b B1b . . . 108.3(7) ?
C27b B6b B2b . . . 54.6(5) ?
C27b B6b B3b . . . 54.7(6) ?
C27b B6b B5b . . . 107.8(7) ?
C27b B6b H1b6b . . . 115(3) ?
B1b B6b B2b . . . 101.7(6) ?
B1b B6b B3b . . . 59.5(5) ?
B1b B6b B5b . . . 61.2(5) ?
B1b B6b H1b6b . . . 125(3) ?
B2b B6b B3b . . . 89.1(6) ?
B2b B6b B5b . . . 58.9(5) ?
B2b B6b H1b6b . . . 131(2) ?
B3b B6b B5b . . . 101.8(6) ?
B3b B6b H1b6b . . . 126(3) ?
B5b B6b H1b6b . . . 128(3) ?
C28b B7b B2b . . . 107.6(8) ?
C28b B7b B4b . . . 107.9(7) ?
C28b B7b B5b . . . 54.4(6) ?
C28b B7b B8b . . . 55.0(5) ?
C28b B7b H1b7b . . . 113(3) ?
B2b B7b B4b . . . 61.8(5) ?
B2b B7b B5b . . . 59.0(6) ?
B2b B7b B8b . . . 102.1(6) ?
B2b B7b H1b7b . . . 132(3) ?
B4b B7b B5b . . . 102.0(7) ?
B4b B7b B8b . . . 58.9(5) ?
B4b B7b H1b7b . . . 125(3) ?
B5b B7b B8b . . . 89.8(6) ?
B5b B7b H1b7b . . . 131(3) ?
B8b B7b H1b7b . . . 123(3) ?
C28b B8b B1b . . . 54.4(6) ?
C28b B8b B3b . . . 108.1(7) ?
C28b B8b B4b . . . 108.1(6) ?
C28b B8b B7b . . . 54.6(6) ?
C28b B8b H1b8b . . . 116(3) ?
B1b B8b B3b . . . 60.2(6) ?
B1b B8b B4b . . . 102.7(6) ?
B1b B8b B7b . . . 90.0(6) ?
B1b B8b H1b8b . . . 126(3) ?
B3b B8b B4b . . . 60.8(7) ?
B3b B8b B7b . . . 102.0(5) ?
B3b B8b H1b8b . . . 125(3) ?
B4b B8b B7b . . . 59.6(6) ?
B4b B8b H1b8b . . . 127(3) ?
B7b B8b H1b8b . . . 130(3) ?
C6 C27c B2c . . . 123.5(10) ?
C6 C27c B3c . . . 127.8(11) ?
C6 C27c B4c . . . 124.5(11) ?
C6 C27c B6c . . . 125.8(11) ?
B2c C27c B3c . . . 108.7(10) ?
B2c C27c B4c . . . 70.9(9) ?
B2c C27c B6c . . . 71.1(9) ?
B3c C27c B4c . . . 69.0(9) ?
B3c C27c B6c . . . 70.7(9) ?
B4c C27c B6c . . . 109.7(10) ?
C5 C28c B1c 4_544 . . 122.4(11) ?
C5 C28c B5c 4_544 . . 126.5(11) ?
C5 C28c B7c 4_544 . . 127.9(11) ?
C5 C28c B8c 4_544 . . 124.1(10) ?
B1c C28c B5c . . . 70.7(9) ?
B1c C28c B7c . . . 109.6(10) ?
B1c C28c B8c . . . 70.2(9) ?
B5c C28c B7c . . . 71.0(8) ?
B5c C28c B8c . . . 109.3(10) ?
B7c C28c B8c . . . 70.3(9) ?
C28c B1c B3c . . . 107.3(10) ?
C28c B1c B5c . . . 54.9(8) ?
C28c B1c B6c . . . 108.2(10) ?
C28c B1c B8c . . . 55.5(8) ?
C28c B1c H1b1c . . . 118(3) ?
B3c B1c B5c . . . 101.6(9) ?
B3c B1c B6c . . . 61.2(8) ?
B3c B1c B8c . . . 58.2(7) ?
B3c B1c H1b1c . . . 111(3) ?
B5c B1c B6c . . . 59.4(7) ?
B5c B1c B8c . . . 90.6(9) ?
B5c B1c H1b1c . . . 147(3) ?
B6c B1c B8c . . . 102.1(9) ?
B6c B1c H1b1c . . . 132(3) ?
B8c B1c H1b1c . . . 112(3) ?
C27c B2c B4c . . . 54.6(8) ?
C27c B2c B5c . . . 107.7(10) ?
C27c B2c B6c . . . 54.3(8) ?
C27c B2c B7c . . . 108.1(9) ?
C27c B2c H1b2c . . . 121(3) ?
B4c B2c B5c . . . 102.5(8) ?
B4c B2c B6c . . . 89.4(8) ?
B4c B2c B7c . . . 59.5(7) ?
B4c B2c H1b2c . . . 131(3) ?
B5c B2c B6c . . . 59.2(7) ?
B5c B2c B7c . . . 62.0(7) ?
B5c B2c H1b2c . . . 122(3) ?
B6c B2c B7c . . . 102.3(8) ?
B6c B2c H1b2c . . . 130(3) ?
B7c B2c H1b2c . . . 122(3) ?
C27c B3c B1c . . . 108.1(10) ?
C27c B3c B4c . . . 55.7(8) ?
C27c B3c B6c . . . 54.7(8) ?
C27c B3c B8c . . . 109.5(10) ?
C27c B3c H1b3c . . . 121(3) ?
B1c B3c B4c . . . 103.3(9) ?
B1c B3c B6c . . . 59.2(7) ?
B1c B3c B8c . . . 61.6(8) ?
B1c B3c H1b3c . . . 127(3) ?
B4c B3c B6c . . . 91.3(9) ?
B4c B3c B8c . . . 60.3(8) ?
B4c B3c H1b3c . . . 121(3) ?
B6c B3c B8c . . . 103.1(9) ?
B6c B3c H1b3c . . . 139(3) ?
B8c B3c H1b3c . . . 114(3) ?
C27c B4c B2c . . . 54.6(8) ?
C27c B4c B3c . . . 55.3(8) ?
C27c B4c B7c . . . 107.4(10) ?
C27c B4c B8c . . . 107.9(10) ?
C27c B4c H1b4c . . . 123(3) ?
B2c B4c B3c . . . 90.2(9) ?
B2c B4c B7c . . . 58.7(7) ?
B2c B4c B8c . . . 101.8(9) ?
B2c B4c H1b4c . . . 133(3) ?
B3c B4c B7c . . . 102.0(9) ?
B3c B4c B8c . . . 58.9(8) ?
B3c B4c H1b4c . . . 129(3) ?
B7c B4c B8c . . . 61.5(8) ?
B7c B4c H1b4c . . . 122(3) ?
B8c B4c H1b4c . . . 119(3) ?
C28c B5c B1c . . . 54.5(8) ?
C28c B5c B2c . . . 107.8(10) ?
C28c B5c B6c . . . 107.8(10) ?
C28c B5c B7c . . . 54.6(8) ?
C28c B5c H1b5c . . . 112(3) ?
B1c B5c B2c . . . 102.5(9) ?
B1c B5c B6c . . . 59.4(7) ?
B1c B5c B7c . . . 89.7(8) ?
B1c B5c H1b5c . . . 125(3) ?
B2c B5c B6c . . . 61.9(8) ?
B2c B5c B7c . . . 58.9(7) ?
B2c B5c H1b5c . . . 130(3) ?
B6c B5c B7c . . . 102.1(9) ?
B6c B5c H1b5c . . . 128(3) ?
B7c B5c H1b5c . . . 128(3) ?
C27c B6c B1c . . . 108.3(10) ?
C27c B6c B2c . . . 54.6(8) ?
C27c B6c B3c . . . 54.7(8) ?
C27c B6c B5c . . . 107.8(10) ?
C27c B6c H1b6c . . . 115(3) ?
B1c B6c B2c . . . 101.7(9) ?
B1c B6c B3c . . . 59.5(7) ?
B1c B6c B5c . . . 61.2(7) ?
B1c B6c H1b6c . . . 125(3) ?
B2c B6c B3c . . . 89.1(9) ?
B2c B6c B5c . . . 58.9(7) ?
B2c B6c H1b6c . . . 131(3) ?
B3c B6c B5c . . . 101.8(9) ?
B3c B6c H1b6c . . . 126(3) ?
B5c B6c H1b6c . . . 128(3) ?
C28c B7c B2c . . . 107.6(10) ?
C28c B7c B4c . . . 107.9(10) ?
C28c B7c B5c . . . 54.4(8) ?
C28c B7c B8c . . . 55.0(8) ?
C28c B7c H1b7c . . . 113(3) ?
B2c B7c B4c . . . 61.8(8) ?
B2c B7c B5c . . . 59.0(8) ?
B2c B7c B8c . . . 102.1(9) ?
B2c B7c H1b7c . . . 132(3) ?
B4c B7c B5c . . . 102.0(9) ?
B4c B7c B8c . . . 58.9(7) ?
B4c B7c H1b7c . . . 125(3) ?
B5c B7c B8c . . . 89.8(9) ?
B5c B7c H1b7c . . . 131(3) ?
B8c B7c H1b7c . . . 123(3) ?
C28c B8c B1c . . . 54.4(8) ?
C28c B8c B3c . . . 108.1(10) ?
C28c B8c B4c . . . 108.1(9) ?
C28c B8c B7c . . . 54.6(8) ?
C28c B8c H1b8c . . . 116(3) ?
B1c B8c B3c . . . 60.2(8) ?
B1c B8c B4c . . . 102.7(8) ?
B1c B8c B7c . . . 90.0(9) ?
B1c B8c H1b8c . . . 126(3) ?
B3c B8c B4c . . . 60.8(7) ?
B3c B8c B7c . . . 102.0(8) ?
B3c B8c H1b8c . . . 125(3) ?
B4c B8c B7c . . . 59.6(7) ?
B4c B8c H1b8c . . . 127(3) ?
B7c B8c H1b8c . . . 130(3) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H1c2 C9 . . . 0.96 2.32 2.668(19) 100.28 ?
C9 H1c9 O7 . . . 0.96 2.27 2.697(15) 105.92 ?
C9 H2c9 C2 . . . 0.96 2.16 2.668(19) 111.30 ?
C12 H2c12 O7 . . . 0.96 2.22 2.767(16) 114.92 ?
C12 H2c12 C7 . . . 0.96 1.93 2.46(2) 112.02 ?
C13 H1c13 O6 . . . 0.96 2.34 3.007(11) 126.24 ?
C21 H3c21 O14 . . . 0.96 2.46 3.02(2) 117.00 ?
C21 H3c21 C20 . . . 0.96 2.40 2.85(3) 108.20 ?
C23 H1c23 O17 . . . 0.96 2.19 2.61(4) 105.20 ?
C24 H2c24 C26 . . . 0.96 2.22 2.54(4) 98.29 ?
C25 H1c25 C22 . . . 0.96 1.90 2.49(4) 117.14 ?
C25 H2c25 C23 . . . 0.96 2.21 2.59(4) 101.93 ?
C26 H2c26 C24 . . . 0.96 2.20 2.54(4) 99.54 ?
