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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_oe407
_database_code_depnum_ccdc_archive 'CCDC 1547377'
_audit_update_record             
;
2018-09-13 deposited with the CCDC.
2018-09-18 downloaded from the CCDC.
;

_vrf_PLAT094_ALERT_2_A           
;
PROBLEM:   High Ratio of Maximum / Minimum Residual Density            
RESPONSE: 
           see _refine_special_details 
           
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H60 B40 Cd3 Cl2 O14 P4'
_chemical_formula_sum            'C8 H60 B40 Cd3 Cl2 O14 P4'
_chemical_formula_weight         1344.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3508(18)
_cell_length_b                   10.847(3)
_cell_length_c                   16.600(4)
_cell_angle_alpha                106.839(4)
_cell_angle_beta                 95.487(4)
_cell_angle_gamma                92.549(4)
_cell_volume                     1257.4(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4369
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      28.27

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_F_000             658
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_max          0.33
_exptl_absorpt_coefficient_mu    1.542
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.692331
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19740
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.581
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6120
_reflns_number_gt                5358
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXLe'
_computing_publication_material  'Bruker SHELXLe'
_refine_special_details          
;
The ratio of the maximum and minimum residual density excursions is
very large, but the density peaks positions have no chemical meaning.

O(5), O(9), O(10) should be OH2 moieties, but the Hidrogen atoms
could not be located from the differnce Fourier map.

C(8) and C(8B) were located with the VCD and BHD methods

The plate like shape of the crystal was quite anisotropic,
and they had strong absorption. We guess that the small Ueq
for some of the atoms may be caused by the difficulties
to find a proper absorption correction.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1060P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6120
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1335
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 1.0000 0.0000 0.00959(11) Uani 1 2 d S . P . .
Cd2 Cd 0.79610(3) 0.69620(2) 0.01874(2) 0.01017(11) Uani 1 1 d . . . . .
Cl4 Cl 0.62055(12) 0.79235(8) -0.08432(5) 0.01251(18) Uani 1 1 d . . . . .
P1 P 0.91722(12) 1.01827(9) 0.12128(6) 0.01006(19) Uani 1 1 d . . . . .
H1 H 1.085(6) 1.035(4) 0.100(3) 0.015 Uiso 1 1 d . U . . .
P2 P 0.54255(12) 0.44052(8) -0.11620(6) 0.00869(19) Uani 1 1 d . . . . .
H2A H 0.451(6) 0.529(4) -0.115(3) 0.008(10) Uiso 1 1 d . . . . .
O1 O 0.7905(3) 1.0782(2) 0.06965(16) 0.0124(5) Uani 1 1 d . . . . .
O2 O 0.8697(4) 0.8809(3) 0.11878(17) 0.0181(6) Uani 1 1 d . . . . .
O5 O 0.5882(4) 1.1017(3) -0.09749(17) 0.0173(6) Uani 1 1 d . . . . .
O7 O 0.7339(3) 0.4971(2) -0.08041(16) 0.0114(5) Uani 1 1 d . . . . .
O8 O 0.5371(3) 0.6590(2) 0.07976(16) 0.0120(5) Uani 1 1 d . . . . .
O9 O 1.0919(4) 0.7092(3) -0.02362(19) 0.0199(6) Uani 1 1 d . . . . .
O10 O 0.9299(4) 0.5789(3) 0.10087(18) 0.0211(6) Uani 1 1 d . . . . .
C1 C 0.9374(5) 1.1172(3) 0.2323(2) 0.0090(6) Uani 1 1 d . . . . .
C1B C 0.5422(5) 0.3675(3) -0.2304(2) 0.0092(6) Uani 1 1 d . . . . .
C8 C 1.0929(5) 1.1448(4) 0.3898(3) 0.0185(8) Uani 1 1 d . . . . .
H8 H 1.175(7) 1.108(5) 0.435(3) 0.025(13) Uiso 1 1 d . . . . .
C8B C 0.6393(5) 0.3823(4) -0.3744(2) 0.0114(7) Uani 1 1 d . . . . .
H8B H 0.710(6) 0.436(4) -0.404(3) 0.009(10) Uiso 1 1 d . . . . .
B7B B 0.4067(6) 0.3740(4) -0.3886(3) 0.0126(8) Uani 1 1 d . . . . .
H7B H 0.336(6) 0.423(4) -0.432(3) 0.010(10) Uiso 1 1 d . . . . .
B2 B 0.8233(5) 1.2560(4) 0.2607(3) 0.0102(7) Uani 1 1 d . . . . .
H2 H 0.737(7) 1.281(5) 0.207(3) 0.024(13) Uiso 1 1 d . . . . .
B4 B 1.1478(6) 1.1281(4) 0.2891(3) 0.0122(8) Uani 1 1 d . . . . .
H4 H 1.249(6) 1.073(5) 0.266(3) 0.016(11) Uiso 1 1 d . . . . .
B2B B 0.3396(5) 0.3635(4) -0.2919(3) 0.0120(8) Uani 1 1 d . . . . .
H2B H 0.217(9) 0.410(6) -0.270(4) 0.053(19) Uiso 1 1 d . . . . .
B4B B 0.7327(6) 0.3877(4) -0.2772(3) 0.0123(8) Uani 1 1 d . . . . .
H4B H 0.847(6) 0.440(4) -0.250(3) 0.007(10) Uiso 1 1 d . . . . .
B3 B 1.0639(5) 1.2633(4) 0.2605(3) 0.0114(8) Uani 1 1 d . . . . .
H3 H 1.132(6) 1.289(4) 0.211(3) 0.017(11) Uiso 1 1 d . . . . .
B5 B 0.9575(6) 1.0374(4) 0.3071(3) 0.0120(8) Uani 1 1 d . . . . .
H5 H 0.952(7) 0.944(5) 0.295(3) 0.024(13) Uiso 1 1 d . . . . .
B3B B 0.5303(6) 0.4663(4) -0.2936(3) 0.0119(8) Uani 1 1 d . . . . .
H3B H 0.527(8) 0.575(6) -0.279(4) 0.046(17) Uiso 1 1 d . . . . .
B6 B 0.7581(5) 1.1161(4) 0.2886(3) 0.0116(8) Uani 1 1 d . . . . .
H6 H 0.633(6) 1.066(4) 0.263(3) 0.010(10) Uiso 1 1 d . . . . .
B5B B 0.6655(6) 0.2356(4) -0.2651(3) 0.0109(7) Uani 1 1 d . . . . .
H5B H 0.748(7) 0.202(5) -0.214(3) 0.027(13) Uiso 1 1 d . . . . .
B6B B 0.4236(6) 0.2205(4) -0.2747(3) 0.0116(8) Uani 1 1 d . . . . .
H6B H 0.362(6) 0.181(4) -0.236(3) 0.009(10) Uiso 1 1 d . . . . .
B9 B 0.8612(6) 1.1368(4) 0.3893(3) 0.0119(8) Uani 1 1 d . . . . .
H9 H 0.815(6) 1.096(4) 0.426(3) 0.013(11) Uiso 1 1 d . . . . .
B9B B 0.7318(6) 0.2461(4) -0.3622(3) 0.0134(8) Uani 1 1 d . . . . .
H9B H 0.864(8) 0.223(5) -0.384(4) 0.037(15) Uiso 1 1 d . . . . .
B10 B 0.7736(6) 1.2692(4) 0.3644(3) 0.0129(8) Uani 1 1 d . . . . .
H10 H 0.658(7) 1.305(5) 0.386(3) 0.023(13) Uiso 1 1 d . . . . .
B10B B 0.5399(6) 0.1417(4) -0.3611(3) 0.0139(8) Uani 1 1 d . . . . .
H10B H 0.535(8) 0.028(5) -0.388(4) 0.034(15) Uiso 1 1 d . . . . .
B11 B 0.9656(6) 1.3618(4) 0.3472(3) 0.0112(7) Uani 1 1 d . . . . .
H11 H 0.964(6) 1.462(4) 0.360(3) 0.014(11) Uiso 1 1 d . . . . .
B11B B 0.3391(6) 0.2213(4) -0.3774(3) 0.0140(8) Uani 1 1 d . . . . .
H11B H 0.215(8) 0.168(5) -0.412(3) 0.038(15) Uiso 1 1 d . . . . .
B7 B 1.1652(6) 1.2820(4) 0.3647(3) 0.0126(8) Uani 1 1 d . . . . .
H7 H 1.300(6) 1.331(4) 0.388(3) 0.013(11) Uiso 1 1 d . . . . .
B12 B 0.9865(6) 1.2863(4) 0.4293(3) 0.0151(8) Uani 1 1 d . . . . .
H12 H 0.998(6) 1.334(4) 0.492(3) 0.010(10) Uiso 1 1 d . . . . .
B12B B 0.5291(6) 0.2376(4) -0.4317(3) 0.0132(8) Uani 1 1 d . . . . .
H12B H 0.532(6) 0.203(4) -0.497(3) 0.008(10) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.327(3) . ?
Cd1 O1 2.327(3) 2_675 ?
Cd1 O5 2.330(3) 2_675 ?
Cd1 O5 2.330(3) . ?
Cd1 Cl4 2.5309(10) 2_675 ?
Cd1 Cl4 2.5310(10) . ?
Cd2 O2 2.206(3) . ?
Cd2 O7 2.300(3) . ?
Cd2 O10 2.303(3) . ?
Cd2 O8 2.313(2) . ?
Cd2 O9 2.359(3) . ?
Cd2 Cl4 2.5320(9) . ?
P1 O1 1.500(3) . ?
P1 O2 1.504(3) . ?
P1 C1 1.832(4) . ?
P1 H1 1.34(5) . ?
P2 O7 1.503(3) . ?
P2 O8 1.505(2) 2_665 ?
P2 C1B 1.830(4) . ?
P2 H2A 1.19(4) . ?
O8 P2 1.505(2) 2_665 ?
C1 B6 1.689(5) . ?
C1 B5 1.707(5) . ?
C1 B4 1.714(5) . ?
C1 B3 1.718(5) . ?
C1 B2 1.723(5) . ?
C1B B4B 1.701(5) . ?
C1B B3B 1.704(5) . ?
C1B B6B 1.708(5) . ?
C1B B5B 1.714(5) . ?
C1B B2B 1.715(5) . ?
C8 B9 1.700(6) . ?
C8 B5 1.715(6) . ?
C8 B4 1.717(6) . ?
C8 B7 1.733(6) . ?
C8 B12 1.738(6) . ?
C8 H8 1.09(5) . ?
C8B B4B 1.676(6) . ?
C8B B3B 1.684(6) . ?
C8B B7B 1.698(6) . ?
C8B B12B 1.703(6) . ?
C8B B9B 1.710(6) . ?
C8B H8B 1.02(4) . ?
B7B B3B 1.744(6) . ?
B7B B2B 1.755(6) . ?
B7B B12B 1.772(6) . ?
B7B B11B 1.775(6) . ?
B7B H7B 1.11(4) . ?
B2 B10 1.760(6) . ?
B2 B11 1.768(6) . ?
B2 B3 1.768(6) . ?
B2 B6 1.770(6) . ?
B2 H2 1.15(5) . ?
B4 B7 1.764(6) . ?
B4 B5 1.772(6) . ?
B4 B3 1.785(6) . ?
B4 H4 1.01(5) . ?
B2B B3B 1.759(6) . ?
B2B B11B 1.767(6) . ?
B2B B6B 1.783(6) . ?
B2B H2B 1.10(7) . ?
B4B B9B 1.758(6) . ?
B4B B5B 1.773(6) . ?
B4B B3B 1.785(6) . ?
B4B H4B 0.99(4) . ?
B3 B11 1.765(6) . ?
B3 B7 1.768(6) . ?
B3 H3 1.10(4) . ?
B5 B9 1.710(6) . ?
B5 B6 1.774(6) . ?
B5 H5 0.97(5) . ?
B3B H3B 1.13(6) . ?
B6 B9 1.715(6) . ?
B6 B10 1.760(6) . ?
B6 H6 1.03(4) . ?
B5B B9B 1.761(6) . ?
B5B B6B 1.766(6) . ?
B5B B10B 1.768(6) . ?
B5B H5B 1.15(5) . ?
B6B B11B 1.760(6) . ?
B6B B10B 1.763(6) . ?
B6B H6B 1.00(4) . ?
B9 B10 1.738(6) . ?
B9 B12 1.745(6) . ?
B9 H9 0.93(4) . ?
B9B B10B 1.774(6) . ?
B9B B12B 1.777(6) . ?
B9B H9B 1.09(6) . ?
B10 B12 1.783(6) . ?
B10 B11 1.788(6) . ?
B10 H10 1.01(5) . ?
B10B B12B 1.776(6) . ?
B10B B11B 1.780(6) . ?
B10B H10B 1.19(6) . ?
B11 B7 1.778(6) . ?
B11 B12 1.779(6) . ?
B11 H11 1.05(5) . ?
B11B B12B 1.763(6) . ?
B11B H11B 1.08(6) . ?
B7 B12 1.767(6) . ?
B7 H7 1.09(4) . ?
B12 H12 1.02(4) . ?
B12B H12B 1.04(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 180.0 . 2_675 ?
O1 Cd1 O5 96.44(9) . 2_675 ?
O1 Cd1 O5 83.56(9) 2_675 2_675 ?
O1 Cd1 O5 83.56(9) . . ?
O1 Cd1 O5 96.44(9) 2_675 . ?
O5 Cd1 O5 180.0 2_675 . ?
O1 Cd1 Cl4 88.34(7) . 2_675 ?
O1 Cd1 Cl4 91.66(7) 2_675 2_675 ?
O5 Cd1 Cl4 90.07(7) 2_675 2_675 ?
O5 Cd1 Cl4 89.93(7) . 2_675 ?
O1 Cd1 Cl4 91.66(7) . . ?
O1 Cd1 Cl4 88.34(7) 2_675 . ?
O5 Cd1 Cl4 89.93(7) 2_675 . ?
O5 Cd1 Cl4 90.07(7) . . ?
Cl4 Cd1 Cl4 180.0 2_675 . ?
O2 Cd2 O7 175.96(9) . . ?
O2 Cd2 O10 92.42(11) . . ?
O7 Cd2 O10 83.68(10) . . ?
O2 Cd2 O8 91.34(10) . . ?
O7 Cd2 O8 89.25(9) . . ?
O10 Cd2 O8 83.36(9) . . ?
O2 Cd2 O9 88.62(11) . . ?
O7 Cd2 O9 89.91(10) . . ?
O10 Cd2 O9 83.81(10) . . ?
O8 Cd2 O9 167.16(9) . . ?
O2 Cd2 Cl4 95.92(7) . . ?
O7 Cd2 Cl4 88.03(7) . . ?
O10 Cd2 Cl4 171.04(8) . . ?
O8 Cd2 Cl4 93.16(7) . . ?
O9 Cd2 Cl4 99.61(7) . . ?
Cd1 Cl4 Cd2 108.09(4) . . ?
O1 P1 O2 117.89(15) . . ?
O1 P1 C1 108.76(15) . . ?
O2 P1 C1 107.55(16) . . ?
O1 P1 H1 106.7(19) . . ?
O2 P1 H1 112.1(19) . . ?
C1 P1 H1 102.7(19) . . ?
O7 P2 O8 116.60(15) . 2_665 ?
O7 P2 C1B 107.74(15) . . ?
O8 P2 C1B 108.42(15) 2_665 . ?
O7 P2 H2A 106.9(19) . . ?
O8 P2 H2A 115.1(19) 2_665 . ?
C1B P2 H2A 101(2) . . ?
P1 O1 Cd1 128.74(14) . . ?
P1 O2 Cd2 135.79(17) . . ?
P2 O7 Cd2 123.08(14) . . ?
P2 O8 Cd2 138.69(15) 2_665 . ?
B6 C1 B5 63.0(2) . . ?
B6 C1 B4 114.5(3) . . ?
B5 C1 B4 62.4(2) . . ?
B6 C1 B3 113.7(3) . . ?
B5 C1 B3 114.1(3) . . ?
B4 C1 B3 62.7(2) . . ?
B6 C1 B2 62.5(2) . . ?
B5 C1 B2 114.4(3) . . ?
B4 C1 B2 113.9(3) . . ?
B3 C1 B2 61.8(2) . . ?
B6 C1 P1 119.2(2) . . ?
B5 C1 P1 116.9(2) . . ?
B4 C1 P1 116.0(2) . . ?
B3 C1 P1 118.1(2) . . ?
B2 C1 P1 120.1(2) . . ?
B4B C1B B3B 63.2(2) . . ?
B4B C1B B6B 113.7(3) . . ?
B3B C1B B6B 113.9(3) . . ?
B4B C1B B5B 62.6(2) . . ?
B3B C1B B5B 114.9(3) . . ?
B6B C1B B5B 62.2(2) . . ?
B4B C1B B2B 114.3(3) . . ?
B3B C1B B2B 61.9(2) . . ?
B6B C1B B2B 62.8(2) . . ?
B5B C1B B2B 114.5(3) . . ?
B4B C1B P2 119.7(2) . . ?
B3B C1B P2 118.1(2) . . ?
B6B C1B P2 117.1(2) . . ?
B5B C1B P2 118.6(2) . . ?
B2B C1B P2 116.4(2) . . ?
B9 C8 B5 60.1(2) . . ?
B9 C8 B4 109.7(3) . . ?
B5 C8 B4 62.2(2) . . ?
B9 C8 B7 109.6(3) . . ?
B5 C8 B7 112.1(3) . . ?
B4 C8 B7 61.5(2) . . ?
B9 C8 B12 61.0(2) . . ?
B5 C8 B12 111.5(3) . . ?
B4 C8 B12 111.5(3) . . ?
B7 C8 B12 61.2(2) . . ?
B9 C8 H8 118(3) . . ?
B5 C8 H8 119(3) . . ?
B4 C8 H8 123(3) . . ?
B7 C8 H8 122(3) . . ?
B12 C8 H8 117(3) . . ?
B4B C8B B3B 64.2(2) . . ?
B4B C8B B7B 115.5(3) . . ?
B3B C8B B7B 62.1(2) . . ?
B4B C8B B12B 114.7(3) . . ?
B3B C8B B12B 114.5(3) . . ?
B7B C8B B12B 62.8(2) . . ?
B4B C8B B9B 62.6(2) . . ?
B3B C8B B9B 115.8(3) . . ?
B7B C8B B9B 115.1(3) . . ?
B12B C8B B9B 62.7(2) . . ?
B4B C8B H8B 116(2) . . ?
B3B C8B H8B 116(2) . . ?
B7B C8B H8B 118(2) . . ?
B12B C8B H8B 120(2) . . ?
B9B C8B H8B 118(2) . . ?
C8B B7B B3B 58.6(2) . . ?
C8B B7B B2B 104.6(3) . . ?
B3B B7B B2B 60.4(2) . . ?
C8B B7B B12B 58.7(2) . . ?
B3B B7B B12B 108.2(3) . . ?
B2B B7B B12B 107.9(3) . . ?
C8B B7B B11B 104.2(3) . . ?
B3B B7B B11B 108.2(3) . . ?
B2B B7B B11B 60.1(2) . . ?
B12B B7B B11B 59.6(2) . . ?
C8B B7B H7B 120(2) . . ?
B3B B7B H7B 120(2) . . ?
B2B B7B H7B 127(2) . . ?
B12B B7B H7B 119(2) . . ?
B11B B7B H7B 127(2) . . ?
C1 B2 B10 104.3(3) . . ?
C1 B2 B11 104.9(3) . . ?
B10 B2 B11 60.9(2) . . ?
C1 B2 B3 58.9(2) . . ?
B10 B2 B3 108.4(3) . . ?
B11 B2 B3 59.9(2) . . ?
C1 B2 B6 57.8(2) . . ?
B10 B2 B6 59.8(2) . . ?
B11 B2 B6 108.3(3) . . ?
B3 B2 B6 107.5(3) . . ?
C1 B2 H2 116(3) . . ?
B10 B2 H2 129(3) . . ?
B11 B2 H2 128(2) . . ?
B3 B2 H2 118(3) . . ?
B6 B2 H2 119(2) . . ?
C1 B4 C8 102.7(3) . . ?
C1 B4 B7 104.7(3) . . ?
C8 B4 B7 59.7(2) . . ?
C1 B4 B5 58.6(2) . . ?
C8 B4 B5 58.8(2) . . ?
B7 B4 B5 107.9(3) . . ?
C1 B4 B3 58.8(2) . . ?
C8 B4 B3 106.2(3) . . ?
B7 B4 B3 59.8(2) . . ?
B5 B4 B3 107.8(3) . . ?
C1 B4 H4 122(3) . . ?
C8 B4 H4 121(3) . . ?
B7 B4 H4 129(3) . . ?
B5 B4 H4 113(3) . . ?
B3 B4 H4 129(3) . . ?
C1B B2B B7B 104.3(3) . . ?
C1B B2B B3B 58.7(2) . . ?
B7B B2B B3B 59.5(2) . . ?
C1B B2B B11B 104.2(3) . . ?
B7B B2B B11B 60.5(2) . . ?
B3B B2B B11B 107.9(3) . . ?
C1B B2B B6B 58.4(2) . . ?
B7B B2B B6B 107.7(3) . . ?
B3B B2B B6B 107.6(3) . . ?
B11B B2B B6B 59.5(2) . . ?
C1B B2B H2B 126(3) . . ?
B7B B2B H2B 119(3) . . ?
B3B B2B H2B 117(3) . . ?
B11B B2B H2B 125(3) . . ?
B6B B2B H2B 127(3) . . ?
C8B B4B C1B 101.0(3) . . ?
C8B B4B B9B 59.7(2) . . ?
C1B B4B B9B 105.1(3) . . ?
C8B B4B B5B 105.1(3) . . ?
C1B B4B B5B 59.1(2) . . ?
B9B B4B B5B 59.8(2) . . ?
C8B B4B B3B 58.1(2) . . ?
C1B B4B B3B 58.5(2) . . ?
B9B B4B B3B 108.4(3) . . ?
B5B B4B B3B 108.1(3) . . ?
C8B B4B H4B 123(2) . . ?
C1B B4B H4B 127(2) . . ?
B9B B4B H4B 122(2) . . ?
B5B B4B H4B 124(2) . . ?
B3B B4B H4B 120(2) . . ?
C1 B3 B11 105.3(3) . . ?
C1 B3 B2 59.2(2) . . ?
B11 B3 B2 60.1(2) . . ?
C1 B3 B7 104.4(3) . . ?
B11 B3 B7 60.4(2) . . ?
B2 B3 B7 108.2(3) . . ?
C1 B3 B4 58.5(2) . . ?
B11 B3 B4 108.3(3) . . ?
B2 B3 B4 108.4(3) . . ?
B7 B3 B4 59.6(2) . . ?
C1 B3 H3 117(2) . . ?
B11 B3 H3 130(2) . . ?
B2 B3 H3 123(2) . . ?
B7 B3 H3 125(2) . . ?
B4 B3 H3 115(2) . . ?
C1 B5 B9 102.7(3) . . ?
C1 B5 C8 103.1(3) . . ?
B9 B5 C8 59.5(2) . . ?
C1 B5 B4 59.0(2) . . ?
B9 B5 B4 106.7(3) . . ?
C8 B5 B4 59.0(2) . . ?
C1 B5 B6 58.0(2) . . ?
B9 B5 B6 59.0(2) . . ?
C8 B5 B6 106.5(3) . . ?
B4 B5 B6 107.5(3) . . ?
C1 B5 H5 125(3) . . ?
B9 B5 H5 123(3) . . ?
C8 B5 H5 125(3) . . ?
B4 B5 H5 123(3) . . ?
B6 B5 H5 121(3) . . ?
C8B B3B C1B 100.6(3) . . ?
C8B B3B B7B 59.4(2) . . ?
C1B B3B B7B 105.2(3) . . ?
C8B B3B B2B 105.1(3) . . ?
C1B B3B B2B 59.3(2) . . ?
B7B B3B B2B 60.1(2) . . ?
C8B B3B B4B 57.7(2) . . ?
C1B B3B B4B 58.3(2) . . ?
B7B B3B B4B 107.9(3) . . ?
B2B B3B B4B 108.1(3) . . ?
C8B B3B H3B 120(3) . . ?
C1B B3B H3B 133(3) . . ?
B7B B3B H3B 116(3) . . ?
B2B B3B H3B 124(3) . . ?
B4B B3B H3B 124(3) . . ?
C1 B6 B9 103.2(3) . . ?
C1 B6 B10 105.7(3) . . ?
B9 B6 B10 60.0(2) . . ?
C1 B6 B2 59.7(2) . . ?
B9 B6 B2 106.7(3) . . ?
B10 B6 B2 59.8(2) . . ?
C1 B6 B5 59.0(2) . . ?
B9 B6 B5 58.6(2) . . ?
B10 B6 B5 108.4(3) . . ?
B2 B6 B5 108.8(3) . . ?
C1 B6 H6 124(2) . . ?
B9 B6 H6 126(2) . . ?
B10 B6 H6 122(2) . . ?
B2 B6 H6 120(2) . . ?
B5 B6 H6 122(2) . . ?
C1B B5B B9B 104.4(3) . . ?
C1B B5B B6B 58.8(2) . . ?
B9B B5B B6B 107.8(3) . . ?
C1B B5B B10B 104.8(3) . . ?
B9B B5B B10B 60.3(2) . . ?
B6B B5B B10B 59.8(2) . . ?
C1B B5B B4B 58.4(2) . . ?
B9B B5B B4B 59.7(2) . . ?
B6B B5B B4B 107.5(3) . . ?
B10B B5B B4B 107.9(3) . . ?
C1B B5B H5B 117(3) . . ?
B9B B5B H5B 128(3) . . ?
B6B B5B H5B 120(3) . . ?
B10B B5B H5B 129(3) . . ?
B4B B5B H5B 118(3) . . ?
C1B B6B B11B 104.7(3) . . ?
C1B B6B B10B 105.3(3) . . ?
B11B B6B B10B 60.7(2) . . ?
C1B B6B B5B 59.1(2) . . ?
B11B B6B B5B 108.6(3) . . ?
B10B B6B B5B 60.1(2) . . ?
C1B B6B B2B 58.8(2) . . ?
B11B B6B B2B 59.8(2) . . ?
B10B B6B B2B 108.8(3) . . ?
B5B B6B B2B 108.6(3) . . ?
C1B B6B H6B 118(2) . . ?
B11B B6B H6B 128(2) . . ?
B10B B6B H6B 127(3) . . ?
B5B B6B H6B 119(2) . . ?
B2B B6B H6B 119(2) . . ?
C8 B9 B5 60.4(2) . . ?
C8 B9 B6 109.9(3) . . ?
B5 B9 B6 62.4(2) . . ?
C8 B9 B10 109.9(3) . . ?
B5 B9 B10 112.4(3) . . ?
B6 B9 B10 61.3(2) . . ?
C8 B9 B12 60.6(2) . . ?
B5 B9 B12 111.3(3) . . ?
B6 B9 B12 111.2(3) . . ?
B10 B9 B12 61.6(2) . . ?
C8 B9 H9 116(3) . . ?
B5 B9 H9 115(3) . . ?
B6 B9 H9 123(3) . . ?
B10 B9 H9 125(3) . . ?
B12 B9 H9 120(3) . . ?
C8B B9B B4B 57.8(2) . . ?
C8B B9B B5B 104.2(3) . . ?
B4B B9B B5B 60.5(2) . . ?
C8B B9B B10B 104.5(3) . . ?
B4B B9B B10B 108.3(3) . . ?
B5B B9B B10B 60.0(2) . . ?
C8B B9B B12B 58.4(2) . . ?
B4B B9B B12B 107.2(3) . . ?
B5B B9B B12B 107.7(3) . . ?
B10B B9B B12B 60.0(2) . . ?
C8B B9B H9B 119(3) . . ?
B4B B9B H9B 115(3) . . ?
B5B B9B H9B 125(3) . . ?
B10B B9B H9B 130(3) . . ?
B12B B9B H9B 123(3) . . ?
B9 B10 B6 58.7(2) . . ?
B9 B10 B2 106.2(3) . . ?
B6 B10 B2 60.4(2) . . ?
B9 B10 B12 59.4(2) . . ?
B6 B10 B12 107.4(3) . . ?
B2 B10 B12 107.5(3) . . ?
B9 B10 B11 106.2(3) . . ?
B6 B10 B11 107.9(3) . . ?
B2 B10 B11 59.8(2) . . ?
B12 B10 B11 59.8(2) . . ?
B9 B10 H10 121(3) . . ?
B6 B10 H10 119(3) . . ?
B2 B10 H10 122(3) . . ?
B12 B10 H10 124(3) . . ?
B11 B10 H10 125(3) . . ?
B6B B10B B5B 60.0(2) . . ?
B6B B10B B9B 107.4(3) . . ?
B5B B10B B9B 59.6(2) . . ?
B6B B10B B12B 106.9(3) . . ?
B5B B10B B12B 107.4(3) . . ?
B9B B10B B12B 60.0(2) . . ?
B6B B10B B11B 59.6(2) . . ?
B5B B10B B11B 107.6(3) . . ?
B9B B10B B11B 107.6(3) . . ?
B12B B10B B11B 59.4(2) . . ?
B6B B10B H10B 122(3) . . ?
B5B B10B H10B 125(3) . . ?
B9B B10B H10B 124(3) . . ?
B12B B10B H10B 120(3) . . ?
B11B B10B H10B 119(3) . . ?
B3 B11 B2 60.1(2) . . ?
B3 B11 B7 59.9(2) . . ?
B2 B11 B7 107.7(3) . . ?
B3 B11 B12 107.3(3) . . ?
B2 B11 B12 107.4(3) . . ?
B7 B11 B12 59.6(2) . . ?
B3 B11 B10 107.3(3) . . ?
B2 B11 B10 59.3(2) . . ?
B7 B11 B10 107.4(3) . . ?
B12 B11 B10 60.0(2) . . ?
B3 B11 H11 123(2) . . ?
B2 B11 H11 121(2) . . ?
B7 B11 H11 124(3) . . ?
B12 B11 H11 122(2) . . ?
B10 B11 H11 120(3) . . ?
B6B B11B B12B 107.6(3) . . ?
B6B B11B B2B 60.7(2) . . ?
B12B B11B B2B 107.9(3) . . ?
B6B B11B B7B 107.8(3) . . ?
B12B B11B B7B 60.1(2) . . ?
B2B B11B B7B 59.4(2) . . ?
B6B B11B B10B 59.7(2) . . ?
B12B B11B B10B 60.2(2) . . ?
B2B B11B B10B 108.7(3) . . ?
B7B B11B B10B 108.4(3) . . ?
B6B B11B H11B 124(3) . . ?
B12B B11B H11B 119(3) . . ?
B2B B11B H11B 123(3) . . ?
B7B B11B H11B 120(3) . . ?
B10B B11B H11B 121(3) . . ?
C8 B7 B4 58.8(2) . . ?
C8 B7 B12 59.5(2) . . ?
B4 B7 B12 108.0(3) . . ?
C8 B7 B3 106.3(3) . . ?
B4 B7 B3 60.7(2) . . ?
B12 B7 B3 107.7(3) . . ?
C8 B7 B11 106.8(3) . . ?
B4 B7 B11 108.6(3) . . ?
B12 B7 B11 60.2(2) . . ?
B3 B7 B11 59.7(2) . . ?
C8 B7 H7 122(2) . . ?
B4 B7 H7 119(2) . . ?
B12 B7 H7 123(2) . . ?
B3 B7 H7 122(2) . . ?
B11 B7 H7 124(2) . . ?
C8 B12 B9 58.4(2) . . ?
C8 B12 B7 59.3(2) . . ?
B9 B12 B7 106.0(3) . . ?
C8 B12 B11 106.6(3) . . ?
B9 B12 B11 106.3(3) . . ?
B7 B12 B11 60.2(2) . . ?
C8 B12 B10 106.2(3) . . ?
B9 B12 B10 59.0(2) . . ?
B7 B12 B10 108.2(3) . . ?
B11 B12 B10 60.3(2) . . ?
C8 B12 H12 122(2) . . ?
B9 B12 H12 120(2) . . ?
B7 B12 H12 124(2) . . ?
B11 B12 H12 125(2) . . ?
B10 B12 H12 121(2) . . ?
C8B B12B B11B 104.5(3) . . ?
C8B B12B B7B 58.5(2) . . ?
B11B B12B B7B 60.3(2) . . ?
C8B B12B B10B 104.7(3) . . ?
B11B B12B B10B 60.4(2) . . ?
B7B B12B B10B 108.7(3) . . ?
C8B B12B B9B 58.8(2) . . ?
B11B B12B B9B 108.2(3) . . ?
B7B B12B B9B 108.3(3) . . ?
B10B B12B B9B 59.9(2) . . ?
C8B B12B H12B 121(2) . . ?
B11B B12B H12B 125(2) . . ?
B7B B12B H12B 120(2) . . ?
B10B B12B H12B 125(2) . . ?
B9B B12B H12B 120(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P1 O1 Cd1 10.5(3) . . . . ?
C1 P1 O1 Cd1 -112.2(2) . . . . ?
O1 P1 O2 Cd2 50.8(3) . . . . ?
C1 P1 O2 Cd2 174.1(2) . . . . ?
O8 P2 O7 Cd2 -100.63(18) 2_665 . . . ?
C1B P2 O7 Cd2 137.29(16) . . . . ?
O1 P1 C1 B6 71.9(3) . . . . ?
O2 P1 C1 B6 -56.8(3) . . . . ?
O1 P1 C1 B5 144.5(2) . . . . ?
O2 P1 C1 B5 15.7(3) . . . . ?
O1 P1 C1 B4 -144.8(2) . . . . ?
O2 P1 C1 B4 86.5(3) . . . . ?
O1 P1 C1 B3 -73.4(3) . . . . ?
O2 P1 C1 B3 157.9(2) . . . . ?
O1 P1 C1 B2 -1.4(3) . . . . ?
O2 P1 C1 B2 -130.1(3) . . . . ?
O7 P2 C1B B4B -6.8(3) . . . . ?
O8 P2 C1B B4B -133.8(2) 2_665 . . . ?
O7 P2 C1B B3B -80.3(3) . . . . ?
O8 P2 C1B B3B 152.7(2) 2_665 . . . ?
O7 P2 C1B B6B 137.6(2) . . . . ?
O8 P2 C1B B6B 10.6(3) 2_665 . . . ?
O7 P2 C1B B5B 66.2(3) . . . . ?
O8 P2 C1B B5B -60.8(3) 2_665 . . . ?
O7 P2 C1B B2B -151.0(2) . . . . ?
O8 P2 C1B B2B 82.0(3) 2_665 . . . ?
B4B C8B B7B B3B 37.0(3) . . . . ?
B12B C8B B7B B3B 143.0(3) . . . . ?
B9B C8B B7B B3B 107.1(3) . . . . ?
B4B C8B B7B B2B -3.7(4) . . . . ?
B3B C8B B7B B2B -40.7(3) . . . . ?
B12B C8B B7B B2B 102.4(3) . . . . ?
B9B C8B B7B B2B 66.5(4) . . . . ?
B4B C8B B7B B12B -106.0(3) . . . . ?
B3B C8B B7B B12B -143.0(3) . . . . ?
B9B C8B B7B B12B -35.9(3) . . . . ?
B4B C8B B7B B11B -65.9(4) . . . . ?
B3B C8B B7B B11B -102.9(3) . . . . ?
B12B C8B B7B B11B 40.1(3) . . . . ?
B9B C8B B7B B11B 4.2(4) . . . . ?
B6 C1 B2 B10 39.4(3) . . . . ?
B5 C1 B2 B10 2.3(4) . . . . ?
B4 C1 B2 B10 -66.9(3) . . . . ?
B3 C1 B2 B10 -103.1(3) . . . . ?
P1 C1 B2 B10 149.0(2) . . . . ?
B6 C1 B2 B11 102.5(3) . . . . ?
B5 C1 B2 B11 65.5(3) . . . . ?
B4 C1 B2 B11 -3.7(4) . . . . ?
B3 C1 B2 B11 -40.0(3) . . . . ?
P1 C1 B2 B11 -147.9(2) . . . . ?
B6 C1 B2 B3 142.5(3) . . . . ?
B5 C1 B2 B3 105.4(3) . . . . ?
B4 C1 B2 B3 36.2(3) . . . . ?
P1 C1 B2 B3 -107.9(3) . . . . ?
B5 C1 B2 B6 -37.1(3) . . . . ?
B4 C1 B2 B6 -106.2(3) . . . . ?
B3 C1 B2 B6 -142.5(3) . . . . ?
P1 C1 B2 B6 109.6(3) . . . . ?
B6 C1 B4 C8 -3.8(4) . . . . ?
B5 C1 B4 C8 -40.6(3) . . . . ?
B3 C1 B4 C8 101.4(3) . . . . ?
B2 C1 B4 C8 65.5(3) . . . . ?
P1 C1 B4 C8 -148.8(2) . . . . ?
B6 C1 B4 B7 -65.3(3) . . . . ?
B5 C1 B4 B7 -102.2(3) . . . . ?
B3 C1 B4 B7 39.9(3) . . . . ?
B2 C1 B4 B7 3.9(4) . . . . ?
P1 C1 B4 B7 149.6(2) . . . . ?
B6 C1 B4 B5 36.9(3) . . . . ?
B3 C1 B4 B5 142.1(3) . . . . ?
B2 C1 B4 B5 106.1(3) . . . . ?
P1 C1 B4 B5 -108.2(3) . . . . ?
B6 C1 B4 B3 -105.2(3) . . . . ?
B5 C1 B4 B3 -142.1(3) . . . . ?
B2 C1 B4 B3 -35.9(3) . . . . ?
P1 C1 B4 B3 109.8(3) . . . . ?
B9 C8 B4 C1 2.5(4) . . . . ?
B5 C8 B4 C1 40.5(3) . . . . ?
B7 C8 B4 C1 -99.8(3) . . . . ?
B12 C8 B4 C1 -63.2(4) . . . . ?
B9 C8 B4 B7 102.2(3) . . . . ?
B5 C8 B4 B7 140.3(3) . . . . ?
B12 C8 B4 B7 36.6(3) . . . . ?
B9 C8 B4 B5 -38.1(3) . . . . ?
B7 C8 B4 B5 -140.3(3) . . . . ?
B12 C8 B4 B5 -103.7(3) . . . . ?
B9 C8 B4 B3 63.3(4) . . . . ?
B5 C8 B4 B3 101.3(3) . . . . ?
B7 C8 B4 B3 -39.0(3) . . . . ?
B12 C8 B4 B3 -2.4(4) . . . . ?
B4B C1B B2B B7B 3.1(4) . . . . ?
B3B C1B B2B B7B 39.9(3) . . . . ?
B6B C1B B2B B7B -102.2(3) . . . . ?
B5B C1B B2B B7B -66.4(3) . . . . ?
P2 C1B B2B B7B 149.3(2) . . . . ?
B4B C1B B2B B3B -36.8(3) . . . . ?
B6B C1B B2B B3B -142.1(3) . . . . ?
B5B C1B B2B B3B -106.3(3) . . . . ?
P2 C1B B2B B3B 109.4(3) . . . . ?
B4B C1B B2B B11B 65.7(3) . . . . ?
B3B C1B B2B B11B 102.5(3) . . . . ?
B6B C1B B2B B11B -39.6(3) . . . . ?
B5B C1B B2B B11B -3.8(4) . . . . ?
P2 C1B B2B B11B -148.1(2) . . . . ?
B4B C1B B2B B6B 105.3(3) . . . . ?
B3B C1B B2B B6B 142.1(3) . . . . ?
B5B C1B B2B B6B 35.8(3) . . . . ?
P2 C1B B2B B6B -108.5(3) . . . . ?
C8B B7B B2B C1B 0.3(3) . . . . ?
B3B B7B B2B C1B -39.5(3) . . . . ?
B12B B7B B2B C1B 61.6(3) . . . . ?
B11B B7B B2B C1B 98.4(3) . . . . ?
C8B B7B B2B B3B 39.8(3) . . . . ?
B12B B7B B2B B3B 101.1(3) . . . . ?
B11B B7B B2B B3B 137.9(3) . . . . ?
C8B B7B B2B B11B -98.2(3) . . . . ?
B3B B7B B2B B11B -137.9(3) . . . . ?
B12B B7B B2B B11B -36.8(3) . . . . ?
C8B B7B B2B B6B -60.7(3) . . . . ?
B3B B7B B2B B6B -100.4(3) . . . . ?
B12B B7B B2B B6B 0.7(4) . . . . ?
B11B B7B B2B B6B 37.5(3) . . . . ?
B3B C8B B4B C1B 41.5(2) . . . . ?
B7B C8B B4B C1B 5.3(4) . . . . ?
B12B C8B B4B C1B -65.0(4) . . . . ?
B9B C8B B4B C1B -101.1(3) . . . . ?
B3B C8B B4B B9B 142.6(3) . . . . ?
B7B C8B B4B B9B 106.4(3) . . . . ?
B12B C8B B4B B9B 36.2(3) . . . . ?
B3B C8B B4B B5B 102.2(3) . . . . ?
B7B C8B B4B B5B 66.0(4) . . . . ?
B12B C8B B4B B5B -4.3(4) . . . . ?
B9B C8B B4B B5B -40.5(3) . . . . ?
B7B C8B B4B B3B -36.2(3) . . . . ?
B12B C8B B4B B3B -106.5(3) . . . . ?
B9B C8B B4B B3B -142.6(3) . . . . ?
B3B C1B B4B C8B -41.3(3) . . . . ?
B6B C1B B4B C8B 64.5(3) . . . . ?
B5B C1B B4B C8B 101.1(3) . . . . ?
B2B C1B B4B C8B -5.0(4) . . . . ?
P2 C1B B4B C8B -150.0(2) . . . . ?
B3B C1B B4B B9B -102.6(3) . . . . ?
B6B C1B B4B B9B 3.2(4) . . . . ?
B5B C1B B4B B9B 39.8(3) . . . . ?
B2B C1B B4B B9B -66.3(3) . . . . ?
P2 C1B B4B B9B 148.7(2) . . . . ?
B3B C1B B4B B5B -142.4(3) . . . . ?
B6B C1B B4B B5B -36.6(3) . . . . ?
B2B C1B B4B B5B -106.1(3) . . . . ?
P2 C1B B4B B5B 108.9(3) . . . . ?
B6B C1B B4B B3B 105.8(3) . . . . ?
B5B C1B B4B B3B 142.4(3) . . . . ?
B2B C1B B4B B3B 36.3(3) . . . . ?
P2 C1B B4B B3B -108.7(3) . . . . ?
B6 C1 B3 B11 4.0(4) . . . . ?
B5 C1 B3 B11 -65.7(3) . . . . ?
B4 C1 B3 B11 -102.4(3) . . . . ?
B2 C1 B3 B11 40.1(3) . . . . ?
P1 C1 B3 B11 151.1(2) . . . . ?
B6 C1 B3 B2 -36.1(3) . . . . ?
B5 C1 B3 B2 -105.9(3) . . . . ?
B4 C1 B3 B2 -142.5(3) . . . . ?
P1 C1 B3 B2 111.0(3) . . . . ?
B6 C1 B3 B7 66.7(3) . . . . ?
B5 C1 B3 B7 -3.0(4) . . . . ?
B4 C1 B3 B7 -39.7(3) . . . . ?
B2 C1 B3 B7 102.8(3) . . . . ?
P1 C1 B3 B7 -146.2(2) . . . . ?
B6 C1 B3 B4 106.4(3) . . . . ?
B5 C1 B3 B4 36.7(3) . . . . ?
B2 C1 B3 B4 142.5(3) . . . . ?
P1 C1 B3 B4 -106.5(3) . . . . ?
B10 B2 B3 C1 95.9(3) . . . . ?
B11 B2 B3 C1 134.2(3) . . . . ?
B6 B2 B3 C1 32.7(3) . . . . ?
C1 B2 B3 B11 -134.2(3) . . . . ?
B10 B2 B3 B11 -38.3(3) . . . . ?
B6 B2 B3 B11 -101.5(3) . . . . ?
C1 B2 B3 B7 -96.2(3) . . . . ?
B10 B2 B3 B7 -0.3(4) . . . . ?
B11 B2 B3 B7 37.9(3) . . . . ?
B6 B2 B3 B7 -63.5(3) . . . . ?
C1 B2 B3 B4 -33.2(3) . . . . ?
B10 B2 B3 B4 62.7(4) . . . . ?
B11 B2 B3 B4 101.0(3) . . . . ?
B6 B2 B3 B4 -0.5(4) . . . . ?
C8 B4 B3 C1 -95.2(3) . . . . ?
B7 B4 B3 C1 -134.2(3) . . . . ?
B5 B4 B3 C1 -33.5(3) . . . . ?
C1 B4 B3 B11 97.1(3) . . . . ?
C8 B4 B3 B11 1.8(4) . . . . ?
B7 B4 B3 B11 -37.1(3) . . . . ?
B5 B4 B3 B11 63.6(4) . . . . ?
C1 B4 B3 B2 33.4(3) . . . . ?
C8 B4 B3 B2 -61.8(4) . . . . ?
B7 B4 B3 B2 -100.7(3) . . . . ?
B5 B4 B3 B2 0.0(4) . . . . ?
C1 B4 B3 B7 134.2(3) . . . . ?
C8 B4 B3 B7 38.9(3) . . . . ?
B5 B4 B3 B7 100.7(3) . . . . ?
B6 C1 B5 B9 -40.2(3) . . . . ?
B4 C1 B5 B9 102.0(3) . . . . ?
B3 C1 B5 B9 65.2(4) . . . . ?
B2 C1 B5 B9 -3.3(4) . . . . ?
P1 C1 B5 B9 -151.1(2) . . . . ?
B6 C1 B5 C8 -101.4(3) . . . . ?
B4 C1 B5 C8 40.8(3) . . . . ?
B3 C1 B5 C8 4.0(4) . . . . ?
B2 C1 B5 C8 -64.6(4) . . . . ?
P1 C1 B5 C8 147.7(2) . . . . ?
B6 C1 B5 B4 -142.2(3) . . . . ?
B3 C1 B5 B4 -36.8(3) . . . . ?
B2 C1 B5 B4 -105.4(3) . . . . ?
P1 C1 B5 B4 106.9(3) . . . . ?
B4 C1 B5 B6 142.2(3) . . . . ?
B3 C1 B5 B6 105.4(3) . . . . ?
B2 C1 B5 B6 36.9(3) . . . . ?
P1 C1 B5 B6 -110.9(3) . . . . ?
B9 C8 B5 C1 97.2(3) . . . . ?
B4 C8 B5 C1 -40.8(3) . . . . ?
B7 C8 B5 C1 -3.5(4) . . . . ?
B12 C8 B5 C1 63.0(4) . . . . ?
B4 C8 B5 B9 -138.0(3) . . . . ?
B7 C8 B5 B9 -100.7(3) . . . . ?
B12 C8 B5 B9 -34.2(3) . . . . ?
B9 C8 B5 B4 138.0(3) . . . . ?
B7 C8 B5 B4 37.3(3) . . . . ?
B12 C8 B5 B4 103.8(3) . . . . ?
B9 C8 B5 B6 37.1(3) . . . . ?
B4 C8 B5 B6 -100.9(3) . . . . ?
B7 C8 B5 B6 -63.6(4) . . . . ?
B12 C8 B5 B6 2.9(4) . . . . ?
C8 B4 B5 C1 132.1(3) . . . . ?
B7 B4 B5 C1 96.6(3) . . . . ?
B3 B4 B5 C1 33.5(3) . . . . ?
C1 B4 B5 B9 -95.0(3) . . . . ?
C8 B4 B5 B9 37.1(3) . . . . ?
B7 B4 B5 B9 1.6(4) . . . . ?
B3 B4 B5 B9 -61.5(4) . . . . ?
C1 B4 B5 C8 -132.1(3) . . . . ?
B7 B4 B5 C8 -35.4(3) . . . . ?
B3 B4 B5 C8 -98.5(3) . . . . ?
C1 B4 B5 B6 -33.0(3) . . . . ?
C8 B4 B5 B6 99.0(3) . . . . ?
B7 B4 B5 B6 63.6(4) . . . . ?
B3 B4 B5 B6 0.5(4) . . . . ?
B4B C8B B3B C1B -41.3(2) . . . . ?
B7B C8B B3B C1B 101.5(3) . . . . ?
B12B C8B B3B C1B 65.5(3) . . . . ?
B9B C8B B3B C1B -4.6(4) . . . . ?
B4B C8B B3B B7B -142.9(3) . . . . ?
B12B C8B B3B B7B -36.0(3) . . . . ?
B9B C8B B3B B7B -106.2(3) . . . . ?
B4B C8B B3B B2B -102.2(3) . . . . ?
B7B C8B B3B B2B 40.7(3) . . . . ?
B12B C8B B3B B2B 4.7(4) . . . . ?
B9B C8B B3B B2B -65.5(4) . . . . ?
B7B C8B B3B B4B 142.9(3) . . . . ?
B12B C8B B3B B4B 106.9(3) . . . . ?
B9B C8B B3B B4B 36.7(3) . . . . ?
B4B C1B B3B C8B 41.0(3) . . . . ?
B6B C1B B3B C8B -64.7(3) . . . . ?
B5B C1B B3B C8B 4.4(4) . . . . ?
B2B C1B B3B C8B -101.3(3) . . . . ?
P2 C1B B3B C8B 152.1(2) . . . . ?
B4B C1B B3B B7B 101.9(3) . . . . ?
B6B C1B B3B B7B -3.8(4) . . . . ?
B5B C1B B3B B7B 65.3(4) . . . . ?
B2B C1B B3B B7B -40.4(3) . . . . ?
P2 C1B B3B B7B -147.0(2) . . . . ?
B4B C1B B3B B2B 142.3(3) . . . . ?
B6B C1B B3B B2B 36.7(3) . . . . ?
B5B C1B B3B B2B 105.7(3) . . . . ?
P2 C1B B3B B2B -106.6(3) . . . . ?
B6B C1B B3B B4B -105.7(3) . . . . ?
B5B C1B B3B B4B -36.6(3) . . . . ?
B2B C1B B3B B4B -142.3(3) . . . . ?
P2 C1B B3B B4B 111.1(3) . . . . ?
B2B B7B B3B C8B 133.5(3) . . . . ?
B12B B7B B3B C8B 32.7(3) . . . . ?
B11B B7B B3B C8B 95.8(3) . . . . ?
C8B B7B B3B C1B -93.5(3) . . . . ?
B2B B7B B3B C1B 40.0(3) . . . . ?
B12B B7B B3B C1B -60.7(3) . . . . ?
B11B B7B B3B C1B 2.4(4) . . . . ?
C8B B7B B3B B2B -133.5(3) . . . . ?
B12B B7B B3B B2B -100.7(3) . . . . ?
B11B B7B B3B B2B -37.7(3) . . . . ?
C8B B7B B3B B4B -32.4(3) . . . . ?
B2B B7B B3B B4B 101.1(3) . . . . ?
B12B B7B B3B B4B 0.3(4) . . . . ?
B11B B7B B3B B4B 63.4(4) . . . . ?
C1B B2B B3B C8B 93.5(3) . . . . ?
B7B B2B B3B C8B -40.3(3) . . . . ?
B11B B2B B3B C8B -2.5(4) . . . . ?
B6B B2B B3B C8B 60.3(3) . . . . ?
B7B B2B B3B C1B -133.8(3) . . . . ?
B11B B2B B3B C1B -96.0(3) . . . . ?
B6B B2B B3B C1B -33.3(3) . . . . ?
C1B B2B B3B B7B 133.8(3) . . . . ?
B11B B2B B3B B7B 37.8(3) . . . . ?
B6B B2B B3B B7B 100.5(3) . . . . ?
C1B B2B B3B B4B 33.2(3) . . . . ?
B7B B2B B3B B4B -100.7(3) . . . . ?
B11B B2B B3B B4B -62.9(4) . . . . ?
B6B B2B B3B B4B -0.1(4) . . . . ?
C1B B4B B3B C8B -130.3(3) . . . . ?
B9B B4B B3B C8B -33.5(3) . . . . ?
B5B B4B B3B C8B -96.9(3) . . . . ?
C8B B4B B3B C1B 130.3(3) . . . . ?
B9B B4B B3B C1B 96.8(3) . . . . ?
B5B B4B B3B C1B 33.4(3) . . . . ?
C8B B4B B3B B7B 33.1(3) . . . . ?
C1B B4B B3B B7B -97.2(3) . . . . ?
B9B B4B B3B B7B -0.4(4) . . . . ?
B5B B4B B3B B7B -63.8(4) . . . . ?
C8B B4B B3B B2B 96.7(3) . . . . ?
C1B B4B B3B B2B -33.6(3) . . . . ?
B9B B4B B3B B2B 63.2(4) . . . . ?
B5B B4B B3B B2B -0.2(4) . . . . ?
B5 C1 B6 B9 40.1(3) . . . . ?
B4 C1 B6 B9 3.5(4) . . . . ?
B3 C1 B6 B9 -66.0(3) . . . . ?
B2 C1 B6 B9 -101.8(3) . . . . ?
P1 C1 B6 B9 147.3(2) . . . . ?
B5 C1 B6 B10 102.3(3) . . . . ?
B4 C1 B6 B10 65.6(4) . . . . ?
B3 C1 B6 B10 -3.8(4) . . . . ?
B2 C1 B6 B10 -39.7(3) . . . . ?
P1 C1 B6 B10 -150.5(2) . . . . ?
B5 C1 B6 B2 142.0(3) . . . . ?
B4 C1 B6 B2 105.3(3) . . . . ?
B3 C1 B6 B2 35.9(3) . . . . ?
P1 C1 B6 B2 -110.8(3) . . . . ?
B4 C1 B6 B5 -36.6(3) . . . . ?
B3 C1 B6 B5 -106.1(3) . . . . ?
B2 C1 B6 B5 -142.0(3) . . . . ?
P1 C1 B6 B5 107.2(3) . . . . ?
B10 B2 B6 C1 -134.7(3) . . . . ?
B11 B2 B6 C1 -96.4(3) . . . . ?
B3 B2 B6 C1 -33.1(3) . . . . ?
C1 B2 B6 B9 95.8(3) . . . . ?
B10 B2 B6 B9 -38.9(3) . . . . ?
B11 B2 B6 B9 -0.6(4) . . . . ?
B3 B2 B6 B9 62.6(3) . . . . ?
C1 B2 B6 B10 134.7(3) . . . . ?
B11 B2 B6 B10 38.2(3) . . . . ?
B3 B2 B6 B10 101.5(3) . . . . ?
C1 B2 B6 B5 33.9(3) . . . . ?
B10 B2 B6 B5 -100.7(3) . . . . ?
B11 B2 B6 B5 -62.5(4) . . . . ?
B3 B2 B6 B5 0.8(4) . . . . ?
B9 B5 B6 C1 132.7(3) . . . . ?
C8 B5 B6 C1 95.4(3) . . . . ?
B4 B5 B6 C1 33.4(3) . . . . ?
C1 B5 B6 B9 -132.7(3) . . . . ?
C8 B5 B6 B9 -37.3(3) . . . . ?
B4 B5 B6 B9 -99.3(3) . . . . ?
C1 B5 B6 B10 -97.7(3) . . . . ?
B9 B5 B6 B10 35.0(3) . . . . ?
C8 B5 B6 B10 -2.3(4) . . . . ?
B4 B5 B6 B10 -64.3(4) . . . . ?
C1 B5 B6 B2 -34.2(3) . . . . ?
B9 B5 B6 B2 98.5(3) . . . . ?
C8 B5 B6 B2 61.2(4) . . . . ?
B4 B5 B6 B2 -0.8(4) . . . . ?
B4B C1B B5B B9B -39.6(3) . . . . ?
B3B C1B B5B B9B -2.7(4) . . . . ?
B6B C1B B5B B9B 102.4(3) . . . . ?
B2B C1B B5B B9B 66.3(3) . . . . ?
P2 C1B B5B B9B -150.2(2) . . . . ?
B4B C1B B5B B6B -141.9(3) . . . . ?
B3B C1B B5B B6B -105.0(3) . . . . ?
B2B C1B B5B B6B -36.0(3) . . . . ?
P2 C1B B5B B6B 107.4(3) . . . . ?
B4B C1B B5B B10B -102.2(3) . . . . ?
B3B C1B B5B B10B -65.2(3) . . . . ?
B6B C1B B5B B10B 39.8(3) . . . . ?
B2B C1B B5B B10B 3.7(4) . . . . ?
P2 C1B B5B B10B 147.2(2) . . . . ?
B3B C1B B5B B4B 36.9(3) . . . . ?
B6B C1B B5B B4B 141.9(3) . . . . ?
B2B C1B B5B B4B 105.9(3) . . . . ?
P2 C1B B5B B4B -110.6(3) . . . . ?
C8B B4B B5B C1B -94.0(3) . . . . ?
B9B B4B B5B C1B -134.4(3) . . . . ?
B3B B4B B5B C1B -33.2(3) . . . . ?
C8B B4B B5B B9B 40.4(3) . . . . ?
C1B B4B B5B B9B 134.4(3) . . . . ?
B3B B4B B5B B9B 101.2(3) . . . . ?
C8B B4B B5B B6B -60.4(3) . . . . ?
C1B B4B B5B B6B 33.6(3) . . . . ?
B9B B4B B5B B6B -100.8(3) . . . . ?
B3B B4B B5B B6B 0.4(4) . . . . ?
C8B B4B B5B B10B 2.7(4) . . . . ?
C1B B4B B5B B10B 96.7(3) . . . . ?
B9B B4B B5B B10B -37.7(3) . . . . ?
B3B B4B B5B B10B 63.6(4) . . . . ?
B4B C1B B6B B11B -66.4(4) . . . . ?
B3B C1B B6B B11B 3.5(4) . . . . ?
B5B C1B B6B B11B -103.1(3) . . . . ?
B2B C1B B6B B11B 39.9(3) . . . . ?
P2 C1B B6B B11B 147.2(2) . . . . ?
B4B C1B B6B B10B -3.3(4) . . . . ?
B3B C1B B6B B10B 66.6(4) . . . . ?
B5B C1B B6B B10B -40.0(3) . . . . ?
B2B C1B B6B B10B 103.0(3) . . . . ?
P2 C1B B6B B10B -149.7(2) . . . . ?
B4B C1B B6B B5B 36.7(3) . . . . ?
B3B C1B B6B B5B 106.6(3) . . . . ?
B2B C1B B6B B5B 143.0(3) . . . . ?
P2 C1B B6B B5B -109.7(3) . . . . ?
B4B C1B B6B B2B -106.3(3) . . . . ?
B3B C1B B6B B2B -36.3(3) . . . . ?
B5B C1B B6B B2B -143.0(3) . . . . ?
P2 C1B B6B B2B 107.3(3) . . . . ?
B9B B5B B6B C1B -96.4(3) . . . . ?
B10B B5B B6B C1B -134.3(3) . . . . ?
B4B B5B B6B C1B -33.4(3) . . . . ?
C1B B5B B6B B11B 96.4(3) . . . . ?
B9B B5B B6B B11B 0.0(4) . . . . ?
B10B B5B B6B B11B -37.9(3) . . . . ?
B4B B5B B6B B11B 63.0(4) . . . . ?
C1B B5B B6B B10B 134.3(3) . . . . ?
B9B B5B B6B B10B 38.0(3) . . . . ?
B4B B5B B6B B10B 100.9(3) . . . . ?
C1B B5B B6B B2B 32.9(3) . . . . ?
B9B B5B B6B B2B -63.4(4) . . . . ?
B10B B5B B6B B2B -101.4(3) . . . . ?
B4B B5B B6B B2B -0.5(4) . . . . ?
B7B B2B B6B C1B 96.2(3) . . . . ?
B3B B2B B6B C1B 33.4(3) . . . . ?
B11B B2B B6B C1B 134.2(3) . . . . ?
C1B B2B B6B B11B -134.2(3) . . . . ?
B7B B2B B6B B11B -38.0(3) . . . . ?
B3B B2B B6B B11B -100.8(3) . . . . ?
C1B B2B B6B B10B -96.9(3) . . . . ?
B7B B2B B6B B10B -0.7(4) . . . . ?
B3B B2B B6B B10B -63.5(4) . . . . ?
B11B B2B B6B B10B 37.3(3) . . . . ?
C1B B2B B6B B5B -33.0(3) . . . . ?
B7B B2B B6B B5B 63.1(4) . . . . ?
B3B B2B B6B B5B 0.4(4) . . . . ?
B11B B2B B6B B5B 101.1(3) . . . . ?
B4 C8 B9 B5 39.0(3) . . . . ?
B7 C8 B9 B5 104.8(3) . . . . ?
B12 C8 B9 B5 143.3(3) . . . . ?
B5 C8 B9 B6 -39.5(3) . . . . ?
B4 C8 B9 B6 -0.5(4) . . . . ?
B7 C8 B9 B6 65.3(4) . . . . ?
B12 C8 B9 B6 103.8(3) . . . . ?
B5 C8 B9 B10 -105.1(3) . . . . ?
B4 C8 B9 B10 -66.1(4) . . . . ?
B7 C8 B9 B10 -0.3(4) . . . . ?
B12 C8 B9 B10 38.2(3) . . . . ?
B5 C8 B9 B12 -143.3(3) . . . . ?
B4 C8 B9 B12 -104.3(3) . . . . ?
B7 C8 B9 B12 -38.5(3) . . . . ?
C1 B5 B9 C8 -97.9(3) . . . . ?
B4 B5 B9 C8 -36.8(3) . . . . ?
B6 B5 B9 C8 -137.6(3) . . . . ?
C1 B5 B9 B6 39.7(3) . . . . ?
C8 B5 B9 B6 137.6(3) . . . . ?
B4 B5 B9 B6 100.8(3) . . . . ?
C1 B5 B9 B10 3.1(4) . . . . ?
C8 B5 B9 B10 100.9(3) . . . . ?
B4 B5 B9 B10 64.1(4) . . . . ?
B6 B5 B9 B10 -36.6(3) . . . . ?
C1 B5 B9 B12 -63.9(4) . . . . ?
C8 B5 B9 B12 34.0(3) . . . . ?
B4 B5 B9 B12 -2.8(4) . . . . ?
B6 B5 B9 B12 -103.6(3) . . . . ?
C1 B6 B9 C8 -1.7(4) . . . . ?
B10 B6 B9 C8 -102.4(3) . . . . ?
B2 B6 B9 C8 -63.7(4) . . . . ?
B5 B6 B9 C8 38.6(3) . . . . ?
C1 B6 B9 B5 -40.3(3) . . . . ?
B10 B6 B9 B5 -141.0(3) . . . . ?
B2 B6 B9 B5 -102.2(3) . . . . ?
C1 B6 B9 B10 100.7(3) . . . . ?
B2 B6 B9 B10 38.8(3) . . . . ?
B5 B6 B9 B10 141.0(3) . . . . ?
C1 B6 B9 B12 63.4(4) . . . . ?
B10 B6 B9 B12 -37.3(3) . . . . ?
B2 B6 B9 B12 1.5(4) . . . . ?
B5 B6 B9 B12 103.7(3) . . . . ?
B3B C8B B9B B4B -37.3(3) . . . . ?
B7B C8B B9B B4B -107.0(3) . . . . ?
B12B C8B B9B B4B -142.9(3) . . . . ?
B4B C8B B9B B5B 40.6(3) . . . . ?
B3B C8B B9B B5B 3.3(4) . . . . ?
B7B C8B B9B B5B -66.4(4) . . . . ?
B12B C8B B9B B5B -102.3(3) . . . . ?
B4B C8B B9B B10B 102.8(3) . . . . ?
B3B C8B B9B B10B 65.4(4) . . . . ?
B7B C8B B9B B10B -4.2(4) . . . . ?
B12B C8B B9B B10B -40.1(3) . . . . ?
B4B C8B B9B B12B 142.9(3) . . . . ?
B3B C8B B9B B12B 105.6(3) . . . . ?
B7B C8B B9B B12B 35.9(3) . . . . ?
C1B B4B B9B C8B 94.1(3) . . . . ?
B5B B4B B9B C8B 133.5(3) . . . . ?
B3B B4B B9B C8B 32.9(3) . . . . ?
C8B B4B B9B B5B -133.5(3) . . . . ?
C1B B4B B9B B5B -39.4(3) . . . . ?
B3B B4B B9B B5B -100.6(3) . . . . ?
C8B B4B B9B B10B -95.9(3) . . . . ?
C1B B4B B9B B10B -1.8(4) . . . . ?
B5B B4B B9B B10B 37.6(3) . . . . ?
B3B B4B B9B B10B -63.0(4) . . . . ?
C8B B4B B9B B12B -32.6(3) . . . . ?
C1B B4B B9B B12B 61.6(3) . . . . ?
B5B B4B B9B B12B 101.0(3) . . . . ?
B3B B4B B9B B12B 0.3(4) . . . . ?
C1B B5B B9B C8B -0.3(4) . . . . ?
B6B B5B B9B C8B 61.0(3) . . . . ?
B10B B5B B9B C8B 98.8(3) . . . . ?
B4B B5B B9B C8B -39.2(3) . . . . ?
C1B B5B B9B B4B 38.9(3) . . . . ?
B6B B5B B9B B4B 100.3(3) . . . . ?
B10B B5B B9B B4B 138.0(3) . . . . ?
C1B B5B B9B B10B -99.1(3) . . . . ?
B6B B5B B9B B10B -37.8(3) . . . . ?
B4B B5B B9B B10B -138.0(3) . . . . ?
C1B B5B B9B B12B -61.2(3) . . . . ?
B6B B5B B9B B12B 0.1(4) . . . . ?
B10B B5B B9B B12B 37.9(3) . . . . ?
B4B B5B B9B B12B -100.2(3) . . . . ?
C8 B9 B10 B6 102.3(3) . . . . ?
B5 B9 B10 B6 37.1(3) . . . . ?
B12 B9 B10 B6 140.1(3) . . . . ?
C8 B9 B10 B2 63.4(4) . . . . ?
B5 B9 B10 B2 -1.8(4) . . . . ?
B6 B9 B10 B2 -38.9(3) . . . . ?
B12 B9 B10 B2 101.1(3) . . . . ?
C8 B9 B10 B12 -37.7(3) . . . . ?
B5 B9 B10 B12 -103.0(3) . . . . ?
B6 B9 B10 B12 -140.1(3) . . . . ?
C8 B9 B10 B11 0.9(4) . . . . ?
B5 B9 B10 B11 -64.3(4) . . . . ?
B6 B9 B10 B11 -101.4(3) . . . . ?
B12 B9 B10 B11 38.6(3) . . . . ?
C1 B6 B10 B9 -96.4(3) . . . . ?
B2 B6 B10 B9 -136.0(3) . . . . ?
B5 B6 B10 B9 -34.5(3) . . . . ?
C1 B6 B10 B2 39.7(3) . . . . ?
B9 B6 B10 B2 136.0(3) . . . . ?
B5 B6 B10 B2 101.6(3) . . . . ?
C1 B6 B10 B12 -61.0(3) . . . . ?
B9 B6 B10 B12 35.4(3) . . . . ?
B2 B6 B10 B12 -100.7(3) . . . . ?
B5 B6 B10 B12 0.9(4) . . . . ?
C1 B6 B10 B11 2.0(4) . . . . ?
B9 B6 B10 B11 98.4(3) . . . . ?
B2 B6 B10 B11 -37.6(3) . . . . ?
B5 B6 B10 B11 64.0(4) . . . . ?
C1 B2 B10 B9 -0.3(4) . . . . ?
B11 B2 B10 B9 -99.6(3) . . . . ?
B3 B2 B10 B9 -61.8(3) . . . . ?
B6 B2 B10 B9 38.1(3) . . . . ?
C1 B2 B10 B6 -38.4(3) . . . . ?
B11 B2 B10 B6 -137.7(3) . . . . ?
B3 B2 B10 B6 -99.9(3) . . . . ?
C1 B2 B10 B12 62.1(3) . . . . ?
B11 B2 B10 B12 -37.3(3) . . . . ?
B3 B2 B10 B12 0.5(4) . . . . ?
B6 B2 B10 B12 100.5(3) . . . . ?
C1 B2 B10 B11 99.3(3) . . . . ?
B3 B2 B10 B11 37.8(3) . . . . ?
B6 B2 B10 B11 137.7(3) . . . . ?
C1B B6B B10B B5B 39.5(3) . . . . ?
B11B B6B B10B B5B 138.1(3) . . . . ?
B2B B6B B10B B5B 101.2(3) . . . . ?
C1B B6B B10B B9B 1.9(4) . . . . ?
B11B B6B B10B B9B 100.5(3) . . . . ?
B5B B6B B10B B9B -37.6(3) . . . . ?
B2B B6B B10B B9B 63.6(4) . . . . ?
C1B B6B B10B B12B -61.2(3) . . . . ?
B11B B6B B10B B12B 37.4(3) . . . . ?
B5B B6B B10B B12B -100.7(3) . . . . ?
B2B B6B B10B B12B 0.5(4) . . . . ?
C1B B6B B10B B11B -98.6(3) . . . . ?
B5B B6B B10B B11B -138.1(3) . . . . ?
B2B B6B B10B B11B -36.9(3) . . . . ?
C1B B5B B10B B6B -39.3(3) . . . . ?
B9B B5B B10B B6B -137.6(3) . . . . ?
B4B B5B B10B B6B -100.3(3) . . . . ?
C1B B5B B10B B9B 98.4(3) . . . . ?
B6B B5B B10B B9B 137.6(3) . . . . ?
B4B B5B B10B B9B 37.3(3) . . . . ?
C1B B5B B10B B12B 60.6(3) . . . . ?
B9B B5B B10B B12B -37.8(3) . . . . ?
B6B B5B B10B B12B 99.8(3) . . . . ?
B4B B5B B10B B12B -0.4(4) . . . . ?
C1B B5B B10B B11B -2.1(3) . . . . ?
B9B B5B B10B B11B -100.4(3) . . . . ?
B6B B5B B10B B11B 37.2(3) . . . . ?
B4B B5B B10B B11B -63.1(3) . . . . ?
C8B B9B B10B B6B -60.5(4) . . . . ?
B4B B9B B10B B6B -0.1(4) . . . . ?
B5B B9B B10B B6B 37.7(3) . . . . ?
B12B B9B B10B B6B -99.8(3) . . . . ?
C8B B9B B10B B5B -98.2(3) . . . . ?
B4B B9B B10B B5B -37.8(3) . . . . ?
B12B B9B B10B B5B -137.6(3) . . . . ?
C8B B9B B10B B12B 39.4(3) . . . . ?
B4B B9B B10B B12B 99.7(3) . . . . ?
B5B B9B B10B B12B 137.6(3) . . . . ?
C8B B9B B10B B11B 2.3(4) . . . . ?
B4B B9B B10B B11B 62.7(4) . . . . ?
B5B B9B B10B B11B 100.5(3) . . . . ?
B12B B9B B10B B11B -37.0(3) . . . . ?
C1 B3 B11 B2 -39.7(2) . . . . ?
B7 B3 B11 B2 -137.8(3) . . . . ?
B4 B3 B11 B2 -101.1(3) . . . . ?
C1 B3 B11 B7 98.1(3) . . . . ?
B2 B3 B11 B7 137.8(3) . . . . ?
B4 B3 B11 B7 36.7(3) . . . . ?
C1 B3 B11 B12 60.7(3) . . . . ?
B2 B3 B11 B12 100.4(3) . . . . ?
B7 B3 B11 B12 -37.4(3) . . . . ?
B4 B3 B11 B12 -0.6(4) . . . . ?
C1 B3 B11 B10 -2.4(4) . . . . ?
B2 B3 B11 B10 37.3(3) . . . . ?
B7 B3 B11 B10 -100.5(3) . . . . ?
B4 B3 B11 B10 -63.8(4) . . . . ?
C1 B2 B11 B3 39.5(2) . . . . ?
B10 B2 B11 B3 137.7(3) . . . . ?
B6 B2 B11 B3 100.0(3) . . . . ?
C1 B2 B11 B7 1.9(4) . . . . ?
B10 B2 B11 B7 100.1(3) . . . . ?
B3 B2 B11 B7 -37.6(3) . . . . ?
B6 B2 B11 B7 62.4(3) . . . . ?
C1 B2 B11 B12 -60.9(3) . . . . ?
B10 B2 B11 B12 37.3(3) . . . . ?
B3 B2 B11 B12 -100.4(3) . . . . ?
B6 B2 B11 B12 -0.4(4) . . . . ?
C1 B2 B11 B10 -98.2(3) . . . . ?
B3 B2 B11 B10 -137.7(3) . . . . ?
B6 B2 B11 B10 -37.8(3) . . . . ?
B9 B10 B11 B3 61.9(4) . . . . ?
B6 B10 B11 B3 0.3(4) . . . . ?
B2 B10 B11 B3 -37.6(3) . . . . ?
B12 B10 B11 B3 100.4(3) . . . . ?
B9 B10 B11 B2 99.6(3) . . . . ?
B6 B10 B11 B2 37.9(3) . . . . ?
B12 B10 B11 B2 138.0(3) . . . . ?
B9 B10 B11 B7 -1.1(4) . . . . ?
B6 B10 B11 B7 -62.8(4) . . . . ?
B2 B10 B11 B7 -100.7(3) . . . . ?
B12 B10 B11 B7 37.4(3) . . . . ?
B9 B10 B11 B12 -38.5(3) . . . . ?
B6 B10 B11 B12 -100.1(3) . . . . ?
B2 B10 B11 B12 -138.0(3) . . . . ?
C1B B6B B11B B12B 61.6(4) . . . . ?
B10B B6B B11B B12B -37.9(3) . . . . ?
B5B B6B B11B B12B -0.2(4) . . . . ?
B2B B6B B11B B12B 101.0(3) . . . . ?
C1B B6B B11B B2B -39.4(3) . . . . ?
B10B B6B B11B B2B -138.9(3) . . . . ?
B5B B6B B11B B2B -101.2(3) . . . . ?
C1B B6B B11B B7B -1.8(4) . . . . ?
B10B B6B B11B B7B -101.3(3) . . . . ?
B5B B6B B11B B7B -63.6(4) . . . . ?
B2B B6B B11B B7B 37.5(3) . . . . ?
C1B B6B B11B B10B 99.5(3) . . . . ?
B5B B6B B11B B10B 37.7(3) . . . . ?
B2B B6B B11B B10B 138.9(3) . . . . ?
C1B B2B B11B B6B 39.1(3) . . . . ?
B7B B2B B11B B6B 137.6(3) . . . . ?
B3B B2B B11B B6B 100.3(3) . . . . ?
C1B B2B B11B B12B -61.5(3) . . . . ?
B7B B2B B11B B12B 37.0(3) . . . . ?
B3B B2B B11B B12B -0.3(4) . . . . ?
B6B B2B B11B B12B -100.6(3) . . . . ?
C1B B2B B11B B7B -98.6(3) . . . . ?
B3B B2B B11B B7B -37.3(3) . . . . ?
B6B B2B B11B B7B -137.6(3) . . . . ?
C1B B2B B11B B10B 2.2(4) . . . . ?
B7B B2B B11B B10B 100.8(3) . . . . ?
B3B B2B B11B B10B 63.5(4) . . . . ?
B6B B2B B11B B10B -36.9(3) . . . . ?
C8B B7B B11B B6B 60.8(4) . . . . ?
B3B B7B B11B B6B -0.3(4) . . . . ?
B2B B7B B11B B6B -38.1(3) . . . . ?
B12B B7B B11B B6B 100.5(3) . . . . ?
C8B B7B B11B B12B -39.7(3) . . . . ?
B3B B7B B11B B12B -100.8(3) . . . . ?
B2B B7B B11B B12B -138.6(3) . . . . ?
C8B B7B B11B B2B 98.9(3) . . . . ?
B3B B7B B11B B2B 37.8(3) . . . . ?
B12B B7B B11B B2B 138.6(3) . . . . ?
C8B B7B B11B B10B -2.4(4) . . . . ?
B3B B7B B11B B10B -63.5(4) . . . . ?
B2B B7B B11B B10B -101.3(3) . . . . ?
B12B B7B B11B B10B 37.3(3) . . . . ?
B5B B10B B11B B6B -37.4(3) . . . . ?
B9B B10B B11B B6B -100.3(3) . . . . ?
B12B B10B B11B B6B -137.6(3) . . . . ?
B6B B10B B11B B12B 137.6(3) . . . . ?
B5B B10B B11B B12B 100.2(3) . . . . ?
B9B B10B B11B B12B 37.3(3) . . . . ?
B6B B10B B11B B2B 37.3(3) . . . . ?
B5B B10B B11B B2B -0.1(4) . . . . ?
B9B B10B B11B B2B -63.0(4) . . . . ?
B12B B10B B11B B2B -100.3(3) . . . . ?
B6B B10B B11B B7B 100.3(3) . . . . ?
B5B B10B B11B B7B 62.9(4) . . . . ?
B9B B10B B11B B7B 0.1(4) . . . . ?
B12B B10B B11B B7B -37.3(3) . . . . ?
B9 C8 B7 B4 -102.3(3) . . . . ?
B5 C8 B7 B4 -37.6(3) . . . . ?
B12 C8 B7 B4 -140.7(3) . . . . ?
B9 C8 B7 B12 38.4(3) . . . . ?
B5 C8 B7 B12 103.2(3) . . . . ?
B4 C8 B7 B12 140.7(3) . . . . ?
B9 C8 B7 B3 -62.9(4) . . . . ?
B5 C8 B7 B3 1.8(4) . . . . ?
B4 C8 B7 B3 39.4(3) . . . . ?
B12 C8 B7 B3 -101.3(3) . . . . ?
B9 C8 B7 B11 -0.4(4) . . . . ?
B5 C8 B7 B11 64.4(4) . . . . ?
B4 C8 B7 B11 102.0(3) . . . . ?
B12 C8 B7 B11 -38.8(3) . . . . ?
C1 B4 B7 C8 96.3(3) . . . . ?
B5 B4 B7 C8 35.1(3) . . . . ?
B3 B4 B7 C8 135.7(3) . . . . ?
C1 B4 B7 B12 61.3(3) . . . . ?
C8 B4 B7 B12 -35.0(3) . . . . ?
B5 B4 B7 B12 0.1(4) . . . . ?
B3 B4 B7 B12 100.7(3) . . . . ?
C1 B4 B7 B3 -39.4(3) . . . . ?
C8 B4 B7 B3 -135.7(3) . . . . ?
B5 B4 B7 B3 -100.6(3) . . . . ?
C1 B4 B7 B11 -2.5(4) . . . . ?
C8 B4 B7 B11 -98.8(3) . . . . ?
B5 B4 B7 B11 -63.7(4) . . . . ?
B3 B4 B7 B11 36.9(3) . . . . ?
C1 B3 B7 C8 0.7(4) . . . . ?
B11 B3 B7 C8 100.3(3) . . . . ?
B2 B3 B7 C8 62.5(3) . . . . ?
B4 B3 B7 C8 -38.5(3) . . . . ?
C1 B3 B7 B4 39.2(3) . . . . ?
B11 B3 B7 B4 138.8(3) . . . . ?
B2 B3 B7 B4 101.0(3) . . . . ?
C1 B3 B7 B12 -61.9(3) . . . . ?
B11 B3 B7 B12 37.8(3) . . . . ?
B2 B3 B7 B12 0.0(4) . . . . ?
B4 B3 B7 B12 -101.1(3) . . . . ?
C1 B3 B7 B11 -99.6(3) . . . . ?
B2 B3 B7 B11 -37.8(3) . . . . ?
B4 B3 B7 B11 -138.8(3) . . . . ?
B3 B11 B7 C8 -99.3(3) . . . . ?
B2 B11 B7 C8 -61.7(4) . . . . ?
B12 B11 B7 C8 38.5(3) . . . . ?
B10 B11 B7 C8 0.9(4) . . . . ?
B3 B11 B7 B4 -37.3(3) . . . . ?
B2 B11 B7 B4 0.4(4) . . . . ?
B12 B11 B7 B4 100.5(3) . . . . ?
B10 B11 B7 B4 62.9(4) . . . . ?
B3 B11 B7 B12 -137.8(3) . . . . ?
B2 B11 B7 B12 -100.1(3) . . . . ?
B10 B11 B7 B12 -37.6(3) . . . . ?
B2 B11 B7 B3 37.7(3) . . . . ?
B12 B11 B7 B3 137.8(3) . . . . ?
B10 B11 B7 B3 100.2(3) . . . . ?
B5 C8 B12 B9 33.8(3) . . . . ?
B4 C8 B12 B9 101.3(3) . . . . ?
B7 C8 B12 B9 138.0(3) . . . . ?
B9 C8 B12 B7 -138.0(3) . . . . ?
B5 C8 B12 B7 -104.1(3) . . . . ?
B4 C8 B12 B7 -36.7(3) . . . . ?
B9 C8 B12 B11 -99.3(3) . . . . ?
B5 C8 B12 B11 -65.4(4) . . . . ?
B4 C8 B12 B11 2.0(4) . . . . ?
B7 C8 B12 B11 38.7(3) . . . . ?
B9 C8 B12 B10 -36.2(3) . . . . ?
B5 C8 B12 B10 -2.3(4) . . . . ?
B4 C8 B12 B10 65.1(4) . . . . ?
B7 C8 B12 B10 101.8(3) . . . . ?
B5 B9 B12 C8 -33.9(3) . . . . ?
B6 B9 B12 C8 -101.5(3) . . . . ?
B10 B9 B12 C8 -138.7(3) . . . . ?
C8 B9 B12 B7 36.8(3) . . . . ?
B5 B9 B12 B7 2.8(4) . . . . ?
B6 B9 B12 B7 -64.7(4) . . . . ?
B10 B9 B12 B7 -101.9(3) . . . . ?
C8 B9 B12 B11 99.7(3) . . . . ?
B5 B9 B12 B11 65.8(4) . . . . ?
B6 B9 B12 B11 -1.8(4) . . . . ?
B10 B9 B12 B11 -38.9(3) . . . . ?
C8 B9 B12 B10 138.7(3) . . . . ?
B5 B9 B12 B10 104.7(3) . . . . ?
B6 B9 B12 B10 37.2(3) . . . . ?
B4 B7 B12 C8 34.7(3) . . . . ?
B3 B7 B12 C8 98.8(3) . . . . ?
B11 B7 B12 C8 136.3(3) . . . . ?
C8 B7 B12 B9 -36.4(3) . . . . ?
B4 B7 B12 B9 -1.7(4) . . . . ?
B3 B7 B12 B9 62.4(4) . . . . ?
B11 B7 B12 B9 99.9(3) . . . . ?
C8 B7 B12 B11 -136.3(3) . . . . ?
B4 B7 B12 B11 -101.6(3) . . . . ?
B3 B7 B12 B11 -37.5(3) . . . . ?
C8 B7 B12 B10 -98.4(3) . . . . ?
B4 B7 B12 B10 -63.7(4) . . . . ?
B3 B7 B12 B10 0.4(4) . . . . ?
B11 B7 B12 B10 37.9(3) . . . . ?
B3 B11 B12 C8 -0.8(4) . . . . ?
B2 B11 B12 C8 62.5(4) . . . . ?
B7 B11 B12 C8 -38.3(3) . . . . ?
B10 B11 B12 C8 99.5(3) . . . . ?
B3 B11 B12 B9 -62.0(4) . . . . ?
B2 B11 B12 B9 1.3(4) . . . . ?
B7 B11 B12 B9 -99.5(3) . . . . ?
B10 B11 B12 B9 38.3(3) . . . . ?
B3 B11 B12 B7 37.5(3) . . . . ?
B2 B11 B12 B7 100.8(3) . . . . ?
B10 B11 B12 B7 137.8(3) . . . . ?
B3 B11 B12 B10 -100.3(3) . . . . ?
B2 B11 B12 B10 -37.1(3) . . . . ?
B7 B11 B12 B10 -137.8(3) . . . . ?
B9 B10 B12 C8 35.9(3) . . . . ?
B6 B10 B12 C8 0.8(4) . . . . ?
B2 B10 B12 C8 -62.9(4) . . . . ?
B11 B10 B12 C8 -100.1(3) . . . . ?
B6 B10 B12 B9 -35.1(3) . . . . ?
B2 B10 B12 B9 -98.7(3) . . . . ?
B11 B10 B12 B9 -136.0(3) . . . . ?
B9 B10 B12 B7 98.2(3) . . . . ?
B6 B10 B12 B7 63.1(4) . . . . ?
B2 B10 B12 B7 -0.6(4) . . . . ?
B11 B10 B12 B7 -37.8(3) . . . . ?
B9 B10 B12 B11 136.0(3) . . . . ?
B6 B10 B12 B11 100.9(3) . . . . ?
B2 B10 B12 B11 37.3(3) . . . . ?
B4B C8B B12B B11B 66.7(4) . . . . ?
B3B C8B B12B B11B -4.8(4) . . . . ?
B7B C8B B12B B11B -40.6(3) . . . . ?
B9B C8B B12B B11B 102.8(3) . . . . ?
B4B C8B B12B B7B 107.2(3) . . . . ?
B3B C8B B12B B7B 35.7(3) . . . . ?
B9B C8B B12B B7B 143.3(3) . . . . ?
B4B C8B B12B B10B 4.0(4) . . . . ?
B3B C8B B12B B10B -67.5(4) . . . . ?
B7B C8B B12B B10B -103.2(3) . . . . ?
B9B C8B B12B B10B 40.1(3) . . . . ?
B4B C8B B12B B9B -36.1(3) . . . . ?
B3B C8B B12B B9B -107.6(3) . . . . ?
B7B C8B B12B B9B -143.3(3) . . . . ?
B6B B11B B12B C8B -61.2(3) . . . . ?
B2B B11B B12B C8B 2.9(4) . . . . ?
B7B B11B B12B C8B 39.6(3) . . . . ?
B10B B11B B12B C8B -98.9(3) . . . . ?
B6B B11B B12B B7B -100.9(3) . . . . ?
B2B B11B B12B B7B -36.7(3) . . . . ?
B10B B11B B12B B7B -138.5(3) . . . . ?
B6B B11B B12B B10B 37.7(3) . . . . ?
B2B B11B B12B B10B 101.8(3) . . . . ?
B7B B11B B12B B10B 138.5(3) . . . . ?
B6B B11B B12B B9B 0.2(4) . . . . ?
B2B B11B B12B B9B 64.4(4) . . . . ?
B7B B11B B12B B9B 101.1(3) . . . . ?
B10B B11B B12B B9B -37.4(3) . . . . ?
B3B B7B B12B C8B -32.7(3) . . . . ?
B2B B7B B12B C8B -96.5(3) . . . . ?
B11B B7B B12B C8B -133.6(3) . . . . ?
C8B B7B B12B B11B 133.6(3) . . . . ?
B3B B7B B12B B11B 100.9(3) . . . . ?
B2B B7B B12B B11B 37.0(3) . . . . ?
C8B B7B B12B B10B 96.1(3) . . . . ?
B3B B7B B12B B10B 63.4(4) . . . . ?
B2B B7B B12B B10B -0.4(4) . . . . ?
B11B B7B B12B B10B -37.4(3) . . . . ?
C8B B7B B12B B9B 32.6(3) . . . . ?
B3B B7B B12B B9B -0.1(4) . . . . ?
B2B B7B B12B B9B -64.0(4) . . . . ?
B11B B7B B12B B9B -101.0(3) . . . . ?
B6B B10B B12B C8B 61.1(3) . . . . ?
B5B B10B B12B C8B -2.0(4) . . . . ?
B9B B10B B12B C8B -39.6(3) . . . . ?
B11B B10B B12B C8B 98.6(3) . . . . ?
B6B B10B B12B B11B -37.4(3) . . . . ?
B5B B10B B12B B11B -100.5(3) . . . . ?
B9B B10B B12B B11B -138.2(3) . . . . ?
B6B B10B B12B B7B 0.0(4) . . . . ?
B5B B10B B12B B7B -63.2(4) . . . . ?
B9B B10B B12B B7B -100.8(3) . . . . ?
B11B B10B B12B B7B 37.4(3) . . . . ?
B6B B10B B12B B9B 100.7(3) . . . . ?
B5B B10B B12B B9B 37.6(3) . . . . ?
B11B B10B B12B B9B 138.2(3) . . . . ?
B4B B9B B12B C8B 32.3(3) . . . . ?
B5B B9B B12B C8B 96.0(3) . . . . ?
B10B B9B B12B C8B 133.9(3) . . . . ?
C8B B9B B12B B11B -96.3(3) . . . . ?
B4B B9B B12B B11B -64.0(4) . . . . ?
B5B B9B B12B B11B -0.2(4) . . . . ?
B10B B9B B12B B11B 37.6(3) . . . . ?
C8B B9B B12B B7B -32.4(3) . . . . ?
B4B B9B B12B B7B -0.1(4) . . . . ?
B5B B9B B12B B7B 63.6(3) . . . . ?
B10B B9B B12B B7B 101.5(3) . . . . ?
C8B B9B B12B B10B -133.9(3) . . . . ?
B4B B9B B12B B10B -101.6(3) . . . . ?
B5B B9B B12B B10B -37.9(3) . . . . ?

_refine_diff_density_max         9.319
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.252

####################################################################### 
# 
# 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_oe361-co_2
_database_code_depnum_ccdc_archive 'CCDC 1547378'
_audit_update_record             
;
2018-09-13 deposited with the CCDC.
2018-09-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT027_oe361-co_2          
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      25.24 Degree
RESPONSE: The crystals were diffracting very weakly even using syncrhoton radiation. No spots were observed at high angle.
;
_vrf_PLAT021_oe361-co_2          
;
PROBLEM: Ratio Unique / Expected Reflections too High ...      1.237
RESPONSE: The crystals were diffracting very weakly even using syncrhoton radiation. No spots were observed at high angle.
;
# Added during the CSD deposition process: Thursday 13 September 2018 01:39 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C2 H12 B10 O2 P), Co O6'
_chemical_formula_sum            'C4 H24 B20 Co O10 P2'
_chemical_formula_weight         569.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

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

_cell_length_a                   11.184(2)
_cell_length_b                   7.4350(15)
_cell_length_c                   17.041(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.21(3)
_cell_angle_gamma                90
_cell_volume                     1416.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    649
_cell_measurement_theta_min      1
_cell_measurement_theta_max      26

_exptl_crystal_description       plates
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             570
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    1.036
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.799890
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'PILATUS DECTRIS 6M'
_diffrn_measurement_method       "Phi scan'"
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20920
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_av_R_equivalents  0.1602
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.195
_diffrn_reflns_theta_max         29.725
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1887
_reflns_number_gt                1723
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'M2DM bruker'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1486P)²+4.9980P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1887
_refine_ls_number_parameters     100
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0868
_refine_ls_wR_factor_ref         0.2473
_refine_ls_wR_factor_gt          0.2434
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.14312(12) 0.0000 0.14946(7) 0.0296(4) Uani 1 2 d S T P . .
H1 H 0.028(4) 0.0000 0.145(3) 0.011(10) Uiso 1 2 d S . P . .
O1 O 0.1835(3) 0.1717(4) 0.11152(14) 0.0357(6) Uani 1 1 d . . . . .
C1 C 0.1945(4) 0.0000 0.2522(3) 0.0263(9) Uani 1 2 d S T P . .
B2 B 0.3203(4) 0.1209(6) 0.2781(2) 0.0310(8) Uani 1 1 d . . . . .
H2 H 0.3752 0.1989 0.2375 0.037 Uiso 1 1 calc R U . . .
B3 B 0.1752(4) 0.1936(5) 0.3051(2) 0.0304(8) Uani 1 1 d . . . . .
H3 H 0.1480 0.3085 0.2681 0.036 Uiso 1 1 calc R U . . .
B4 B 0.0859(5) 0.0000 0.3219(3) 0.0297(10) Uani 1 2 d S T P . .
H4 H 0.0004 0.0000 0.2887 0.036 Uiso 1 2 calc R U P . .
B5 B 0.3788(6) 0.0000 0.3575(3) 0.0345(12) Uani 1 2 d S T P . .
H5 H 0.4758 0.0000 0.3694 0.041 Uiso 1 2 calc R U P . .
B6 B 0.2942(4) 0.1924(6) 0.3748(2) 0.0335(8) Uani 1 1 d . . . . .
H6 H 0.3530 0.3074 0.3884 0.040 Uiso 1 1 calc R U . . .
C7 C 0.1510(4) 0.1183(6) 0.4011(2) 0.0362(8) Uani 0.5 1 d . . P . .
H7 H 0.1067 0.2266 0.4335 0.043 Uiso 1 1 calc R U . . .
B7 B 0.1510(4) 0.1183(6) 0.4011(2) 0.0362(8) Uani 0.5 1 d . . P . .
B8 B 0.2787(5) 0.0000 0.4351(3) 0.0331(11) Uani 1 2 d S T P . .
H8 H 0.3379 0.0000 0.4875 0.040 Uiso 1 2 calc R U P . .
Co1 Co 0.5000 0.0000 0.0000 0.0301(4) Uani 1 4 d S T P . .
O2 O 0.5772(4) 0.0000 0.1120(2) 0.0368(9) Uani 1 2 d S T P . .
O3 O 0.3939(2) 0.2158(4) 0.03746(14) 0.0369(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.505(3) 6 ?
P1 O1 1.505(3) . ?
P1 C1 1.832(5) . ?
P1 H1 1.29(5) . ?
C1 B3 1.714(4) 6 ?
C1 B3 1.714(4) . ?
C1 B4 1.716(7) . ?
C1 B2 1.719(6) 6 ?
C1 B2 1.720(6) . ?
B2 B5 1.740(7) . ?
B2 B6 1.761(5) . ?
B2 B3 1.780(6) . ?
B2 B2 1.798(8) 6 ?
B2 H2 1.1000 . ?
B3 C7 1.756(5) . ?
B3 B6 1.766(6) . ?
B3 B4 1.779(5) . ?
B3 H3 1.1000 . ?
B4 C7 1.756(6) . ?
B4 B7 1.756(6) 6 ?
B4 C7 1.756(6) 6 ?
B4 B3 1.779(5) 6 ?
B4 H4 1.1000 . ?
B5 B2 1.740(7) 6 ?
B5 B6 1.744(6) 6 ?
B5 B6 1.744(6) . ?
B5 B8 1.751(8) . ?
B5 H5 1.1000 . ?
B6 C7 1.760(6) . ?
B6 B8 1.772(5) . ?
B6 H6 1.1000 . ?
C7 B7 1.760(8) 6 ?
C7 C7 1.760(8) 6 ?
C7 B8 1.765(7) . ?
C7 H7 1.1000 . ?
B8 B7 1.765(7) 6 ?
B8 C7 1.765(7) 6 ?
B8 B6 1.772(5) 6 ?
B8 H8 1.1000 . ?
Co1 O2 2.078(4) . ?
Co1 O2 2.079(4) 5_655 ?
Co1 O3 2.103(3) . ?
Co1 O3 2.103(3) 6 ?
Co1 O3 2.103(3) 2_655 ?
Co1 O3 2.103(3) 5_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 O1 116.1(2) 6 . ?
O1 P1 C1 108.67(13) 6 . ?
O1 P1 C1 108.67(13) . . ?
O1 P1 H1 106.5(10) 6 . ?
O1 P1 H1 106.5(10) . . ?
C1 P1 H1 110(2) . . ?
B3 C1 B3 114.3(3) 6 . ?
B3 C1 B4 62.48(19) 6 . ?
B3 C1 B4 62.48(19) . . ?
B3 C1 B2 62.5(2) 6 6 ?
B3 C1 B2 114.6(3) . 6 ?
B4 C1 B2 114.2(3) . 6 ?
B3 C1 B2 114.6(3) 6 . ?
B3 C1 B2 62.5(2) . . ?
B4 C1 B2 114.2(3) . . ?
B2 C1 B2 63.1(3) 6 . ?
B3 C1 P1 117.5(2) 6 . ?
B3 C1 P1 117.5(2) . . ?
B4 C1 P1 116.7(3) . . ?
B2 C1 P1 118.9(2) 6 . ?
B2 C1 P1 118.9(2) . . ?
C1 B2 B5 102.8(3) . . ?
C1 B2 B6 104.3(3) . . ?
B5 B2 B6 59.7(2) . . ?
C1 B2 B3 58.6(2) . . ?
B5 B2 B3 106.6(3) . . ?
B6 B2 B3 59.8(2) . . ?
C1 B2 B2 58.47(17) . 6 ?
B5 B2 B2 58.89(17) . 6 ?
B6 B2 B2 107.56(19) . 6 ?
B3 B2 B2 107.67(18) . 6 ?
C1 B2 H2 125.4 . . ?
B5 B2 H2 123.8 . . ?
B6 B2 H2 122.4 . . ?
B3 B2 H2 121.8 . . ?
B2 B2 H2 121.8 6 . ?
C1 B3 C7 104.2(3) . . ?
C1 B3 B6 104.3(3) . . ?
C7 B3 B6 60.0(2) . . ?
C1 B3 B4 58.8(2) . . ?
C7 B3 B4 59.6(3) . . ?
B6 B3 B4 107.8(3) . . ?
C1 B3 B2 58.9(2) . . ?
C7 B3 B2 107.6(3) . . ?
B6 B3 B2 59.6(2) . . ?
B4 B3 B2 108.3(3) . . ?
C1 B3 H3 112.8 . . ?
C7 B3 H3 137.3 . . ?
B6 B3 H3 125.8 . . ?
B4 B3 H3 124.9 . . ?
B2 B3 H3 109.3 . . ?
C1 B4 C7 104.1(3) . . ?
C1 B4 B7 104.1(3) . 6 ?
C7 B4 B7 60.1 . 6 ?
C1 B4 C7 104.1(3) . 6 ?
C7 B4 C7 60.1(3) . 6 ?
B7 B4 C7 0.0 6 6 ?
C1 B4 B3 58.71(19) . . ?
C7 B4 B3 59.5(2) . . ?
B7 B4 B3 107.7(3) 6 . ?
C7 B4 B3 107.7(3) 6 . ?
C1 B4 B3 58.71(19) . 6 ?
C7 B4 B3 107.7(3) . 6 ?
B7 B4 B3 59.6(2) 6 6 ?
C7 B4 B3 59.6(2) 6 6 ?
B3 B4 B3 108.1(4) . 6 ?
C1 B4 H4 105.4 . . ?
C7 B4 H4 137.4 . . ?
B7 B4 H4 137.4 6 . ?
C7 B4 H4 137.4 6 . ?
B3 B4 H4 113.7 . . ?
B3 B4 H4 113.7 6 . ?
B2 B5 B2 62.2(3) . 6 ?
B2 B5 B6 111.0(4) . 6 ?
B2 B5 B6 60.7(2) 6 6 ?
B2 B5 B6 60.7(2) . . ?
B2 B5 B6 111.0(4) 6 . ?
B6 B5 B6 110.3(4) 6 . ?
B2 B5 B8 110.6(4) . . ?
B2 B5 B8 110.6(4) 6 . ?
B6 B5 B8 61.0(2) 6 . ?
B6 B5 B8 61.0(2) . . ?
B2 B5 H5 119.7 . . ?
B2 B5 H5 119.7 6 . ?
B6 B5 H5 120.4 6 . ?
B6 B5 H5 120.4 . . ?
B8 B5 H5 120.4 . . ?
B5 B6 C7 106.6(3) . . ?
B5 B6 B2 59.5(3) . . ?
C7 B6 B2 108.2(3) . . ?
B5 B6 B3 107.1(3) . . ?
C7 B6 B3 59.7(2) . . ?
B2 B6 B3 60.6(2) . . ?
B5 B6 B8 59.7(3) . . ?
C7 B6 B8 60.0(3) . . ?
B2 B6 B8 108.6(3) . . ?
B3 B6 B8 108.2(3) . . ?
B5 B6 H6 110.4 . . ?
C7 B6 H6 137.1 . . ?
B2 B6 H6 108.7 . . ?
B3 B6 H6 125.2 . . ?
B8 B6 H6 124.8 . . ?
B3 C7 B4 60.9(2) . . ?
B3 C7 B7 108.59(18) . 6 ?
B4 C7 B7 59.94(16) . 6 ?
B3 C7 C7 108.59(18) . 6 ?
B4 C7 C7 59.94(16) . 6 ?
B7 C7 C7 0.0 6 6 ?
B3 C7 B6 60.3(2) . . ?
B4 C7 B6 109.0(3) . . ?
B7 C7 B6 108.23(19) 6 . ?
C7 C7 B6 108.23(19) 6 . ?
B3 C7 B8 109.0(3) . . ?
B4 C7 B8 108.8(3) . . ?
B7 C7 B8 60.10(17) 6 . ?
C7 C7 B8 60.10(17) 6 . ?
B6 C7 B8 60.4(2) . . ?
B3 C7 H7 108.3 . . ?
B4 C7 H7 124.7 . . ?
B7 C7 H7 137.0 6 . ?
C7 C7 H7 137.0 6 . ?
B6 C7 H7 108.7 . . ?
B8 C7 H7 124.7 . . ?
B5 B8 B7 106.1(3) . 6 ?
B5 B8 C7 106.1(3) . 6 ?
B7 B8 C7 0.0 6 6 ?
B5 B8 C7 106.1(3) . . ?
B7 B8 C7 59.8 6 . ?
C7 B8 C7 59.8(3) 6 . ?
B5 B8 B6 59.3(2) . . ?
B7 B8 B6 107.5(3) 6 . ?
C7 B8 B6 107.5(3) 6 . ?
C7 B8 B6 59.7(2) . . ?
B5 B8 B6 59.3(2) . 6 ?
B7 B8 B6 59.7(2) 6 6 ?
C7 B8 B6 59.7(2) 6 6 ?
C7 B8 B6 107.5(3) . 6 ?
B6 B8 B6 107.6(4) . 6 ?
B5 B8 H8 103.2 . . ?
B7 B8 H8 137.4 6 . ?
C7 B8 H8 137.4 6 . ?
C7 B8 H8 137.4 . . ?
B6 B8 H8 113.9 . . ?
B6 B8 H8 113.9 6 . ?
O2 Co1 O2 180.0 . 5_655 ?
O2 Co1 O3 86.97(10) . . ?
O2 Co1 O3 93.03(10) 5_655 . ?
O2 Co1 O3 86.97(10) . 6 ?
O2 Co1 O3 93.03(10) 5_655 6 ?
O3 Co1 O3 99.45(15) . 6 ?
O2 Co1 O3 93.03(10) . 2_655 ?
O2 Co1 O3 86.97(10) 5_655 2_655 ?
O3 Co1 O3 80.55(15) . 2_655 ?
O3 Co1 O3 180.00(17) 6 2_655 ?
O2 Co1 O3 93.03(10) . 5_655 ?
O2 Co1 O3 86.97(10) 5_655 5_655 ?
O3 Co1 O3 180.0 . 5_655 ?
O3 Co1 O3 80.55(15) 6 5_655 ?
O3 Co1 O3 99.45(15) 2_655 5_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 P1 C1 B3 -45.2(3) 6 . . 6 ?
O1 P1 C1 B3 -172.3(3) . . . 6 ?
O1 P1 C1 B3 172.3(3) 6 . . . ?
O1 P1 C1 B3 45.2(4) . . . . ?
O1 P1 C1 B4 -116.42(13) 6 . . . ?
O1 P1 C1 B4 116.42(13) . . . . ?
O1 P1 C1 B2 26.9(3) 6 . . 6 ?
O1 P1 C1 B2 -100.3(2) . . . 6 ?
O1 P1 C1 B2 100.3(2) 6 . . . ?
O1 P1 C1 B2 -26.9(3) . . . . ?
B3 C1 B2 B5 -3.9(4) 6 . . . ?
B3 C1 B2 B5 101.9(3) . . . . ?
B4 C1 B2 B5 65.5(3) . . . . ?
B2 C1 B2 B5 -40.5(3) 6 . . . ?
P1 C1 B2 B5 -150.3(2) . . . . ?
B3 C1 B2 B6 -65.5(3) 6 . . . ?
B3 C1 B2 B6 40.3(3) . . . . ?
B4 C1 B2 B6 3.9(3) . . . . ?
B2 C1 B2 B6 -102.1(2) 6 . . . ?
P1 C1 B2 B6 148.1(2) . . . . ?
B3 C1 B2 B3 -105.7(4) 6 . . . ?
B4 C1 B2 B3 -36.3(2) . . . . ?
B2 C1 B2 B3 -142.3(2) 6 . . . ?
P1 C1 B2 B3 107.9(2) . . . . ?
B3 C1 B2 B2 36.58(19) 6 . . 6 ?
B3 C1 B2 B2 142.3(2) . . . 6 ?
B4 C1 B2 B2 106.0(3) . . . 6 ?
P1 C1 B2 B2 -109.8(2) . . . 6 ?
B3 C1 B3 C7 4.0(5) 6 . . . ?
B4 C1 B3 C7 40.2(3) . . . . ?
B2 C1 B3 C7 -65.4(4) 6 . . . ?
B2 C1 B3 C7 -102.2(3) . . . . ?
P1 C1 B3 C7 147.7(3) . . . . ?
B3 C1 B3 B6 66.1(4) 6 . . . ?
B4 C1 B3 B6 102.3(3) . . . . ?
B2 C1 B3 B6 -3.3(4) 6 . . . ?
B2 C1 B3 B6 -40.1(3) . . . . ?
P1 C1 B3 B6 -150.2(3) . . . . ?
B3 C1 B3 B4 -36.2(4) 6 . . . ?
B2 C1 B3 B4 -105.7(3) 6 . . . ?
B2 C1 B3 B4 -142.5(3) . . . . ?
P1 C1 B3 B4 107.4(4) . . . . ?
B3 C1 B3 B2 106.2(4) 6 . . . ?
B4 C1 B3 B2 142.5(3) . . . . ?
B2 C1 B3 B2 36.8(3) 6 . . . ?
P1 C1 B3 B2 -110.1(3) . . . . ?
B5 B2 B3 C1 -95.1(3) . . . . ?
B6 B2 B3 C1 -133.6(3) . . . . ?
B2 B2 B3 C1 -33.15(19) 6 . . . ?
C1 B2 B3 C7 96.3(3) . . . . ?
B5 B2 B3 C7 1.2(4) . . . . ?
B6 B2 B3 C7 -37.3(3) . . . . ?
B2 B2 B3 C7 63.1(2) 6 . . . ?
C1 B2 B3 B6 133.6(3) . . . . ?
B5 B2 B3 B6 38.5(3) . . . . ?
B2 B2 B3 B6 100.43(19) 6 . . . ?
C1 B2 B3 B4 33.3(3) . . . . ?
B5 B2 B3 B4 -61.8(3) . . . . ?
B6 B2 B3 B4 -100.3(3) . . . . ?
B2 B2 B3 B4 0.1(3) 6 . . . ?
B3 C1 B4 C7 102.4(3) 6 . . . ?
B3 C1 B4 C7 -40.2(2) . . . . ?
B2 C1 B4 C7 66.1(3) 6 . . . ?
B2 C1 B4 C7 -3.9(3) . . . . ?
P1 C1 B4 C7 -148.90(19) . . . . ?
B3 C1 B4 B7 40.2(2) 6 . . 6 ?
B3 C1 B4 B7 -102.4(3) . . . 6 ?
B2 C1 B4 B7 3.9(3) 6 . . 6 ?
B2 C1 B4 B7 -66.1(3) . . . 6 ?
P1 C1 B4 B7 148.90(19) . . . 6 ?
B3 C1 B4 C7 40.2(2) 6 . . 6 ?
B3 C1 B4 C7 -102.4(3) . . . 6 ?
B2 C1 B4 C7 3.9(3) 6 . . 6 ?
B2 C1 B4 C7 -66.1(3) . . . 6 ?
P1 C1 B4 C7 148.90(19) . . . 6 ?
B3 C1 B4 B3 142.6(4) 6 . . . ?
B2 C1 B4 B3 106.3(3) 6 . . . ?
B2 C1 B4 B3 36.3(3) . . . . ?
P1 C1 B4 B3 -108.7(2) . . . . ?
B3 C1 B4 B3 -142.6(4) . . . 6 ?
B2 C1 B4 B3 -36.3(3) 6 . . 6 ?
B2 C1 B4 B3 -106.3(3) . . . 6 ?
P1 C1 B4 B3 108.7(2) . . . 6 ?
C7 B3 B4 C1 -133.4(3) . . . . ?
B6 B3 B4 C1 -96.3(3) . . . . ?
B2 B3 B4 C1 -33.3(3) . . . . ?
C1 B3 B4 C7 133.4(3) . . . . ?
B6 B3 B4 C7 37.1(3) . . . . ?
B2 B3 B4 C7 100.1(3) . . . . ?
C1 B3 B4 B7 96.0(3) . . . 6 ?
C7 B3 B4 B7 -37.4(3) . . . 6 ?
B6 B3 B4 B7 -0.3(4) . . . 6 ?
B2 B3 B4 B7 62.7(3) . . . 6 ?
C1 B3 B4 C7 96.0(3) . . . 6 ?
C7 B3 B4 C7 -37.4(3) . . . 6 ?
B6 B3 B4 C7 -0.3(4) . . . 6 ?
B2 B3 B4 C7 62.7(3) . . . 6 ?
C1 B3 B4 B3 33.1(3) . . . 6 ?
C7 B3 B4 B3 -100.3(4) . . . 6 ?
B6 B3 B4 B3 -63.2(4) . . . 6 ?
B2 B3 B4 B3 -0.2(5) . . . 6 ?
C1 B2 B5 B2 40.2(3) . . . 6 ?
B6 B2 B5 B2 139.5(3) . . . 6 ?
B3 B2 B5 B2 100.9(2) . . . 6 ?
C1 B2 B5 B6 2.9(4) . . . 6 ?
B6 B2 B5 B6 102.1(4) . . . 6 ?
B3 B2 B5 B6 63.6(4) . . . 6 ?
B2 B2 B5 B6 -37.4(2) 6 . . 6 ?
C1 B2 B5 B6 -99.2(3) . . . . ?
B3 B2 B5 B6 -38.6(3) . . . . ?
B2 B2 B5 B6 -139.5(3) 6 . . . ?
C1 B2 B5 B8 -62.8(3) . . . . ?
B6 B2 B5 B8 36.4(3) . . . . ?
B3 B2 B5 B8 -2.2(3) . . . . ?
B2 B2 B5 B8 -103.1(3) 6 . . . ?
B2 B5 B6 C7 101.7(3) . . . . ?
B2 B5 B6 C7 63.7(4) 6 . . . ?
B6 B5 B6 C7 -1.7(5) 6 . . . ?
B8 B5 B6 C7 -38.8(3) . . . . ?
B2 B5 B6 B2 -38.0(3) 6 . . . ?
B6 B5 B6 B2 -103.4(4) 6 . . . ?
B8 B5 B6 B2 -140.5(4) . . . . ?
B2 B5 B6 B3 39.0(3) . . . . ?
B2 B5 B6 B3 1.0(4) 6 . . . ?
B6 B5 B6 B3 -64.4(4) 6 . . . ?
B8 B5 B6 B3 -101.5(3) . . . . ?
B2 B5 B6 B8 140.5(4) . . . . ?
B2 B5 B6 B8 102.5(4) 6 . . . ?
B6 B5 B6 B8 37.2(4) 6 . . . ?
C1 B2 B6 B5 96.6(3) . . . . ?
B3 B2 B6 B5 136.3(3) . . . . ?
B2 B2 B6 B5 35.7(2) 6 . . . ?
C1 B2 B6 C7 -2.3(4) . . . . ?
B5 B2 B6 C7 -98.9(3) . . . . ?
B3 B2 B6 C7 37.4(3) . . . . ?
B2 B2 B6 C7 -63.3(3) 6 . . . ?
C1 B2 B6 B3 -39.7(2) . . . . ?
B5 B2 B6 B3 -136.3(3) . . . . ?
B2 B2 B6 B3 -100.62(18) 6 . . . ?
C1 B2 B6 B8 61.3(4) . . . . ?
B5 B2 B6 B8 -35.4(4) . . . . ?
B3 B2 B6 B8 100.9(3) . . . . ?
B2 B2 B6 B8 0.3(3) 6 . . . ?
C1 B3 B6 B5 1.3(4) . . . . ?
C7 B3 B6 B5 99.6(3) . . . . ?
B4 B3 B6 B5 62.6(4) . . . . ?
B2 B3 B6 B5 -38.5(3) . . . . ?
C1 B3 B6 C7 -98.3(3) . . . . ?
B4 B3 B6 C7 -37.0(3) . . . . ?
B2 B3 B6 C7 -138.1(3) . . . . ?
C1 B3 B6 B2 39.8(3) . . . . ?
C7 B3 B6 B2 138.1(3) . . . . ?
B4 B3 B6 B2 101.2(3) . . . . ?
C1 B3 B6 B8 -61.7(3) . . . . ?
C7 B3 B6 B8 36.6(3) . . . . ?
B4 B3 B6 B8 -0.4(4) . . . . ?
B2 B3 B6 B8 -101.5(3) . . . . ?
C1 B3 C7 B4 -39.8(3) . . . . ?
B6 B3 C7 B4 -138.4(3) . . . . ?
B2 B3 C7 B4 -101.3(3) . . . . ?
C1 B3 C7 B7 -2.3(3) . . . 6 ?
B6 B3 C7 B7 -100.8(2) . . . 6 ?
B4 B3 C7 B7 37.6(2) . . . 6 ?
B2 B3 C7 B7 -63.7(2) . . . 6 ?
C1 B3 C7 C7 -2.3(3) . . . 6 ?
B6 B3 C7 C7 -100.8(2) . . . 6 ?
B4 B3 C7 C7 37.6(2) . . . 6 ?
B2 B3 C7 C7 -63.7(2) . . . 6 ?
C1 B3 C7 B6 98.6(3) . . . . ?
B4 B3 C7 B6 138.4(3) . . . . ?
B2 B3 C7 B6 37.1(3) . . . . ?
C1 B3 C7 B8 61.6(3) . . . . ?
B6 B3 C7 B8 -37.0(3) . . . . ?
B4 B3 C7 B8 101.4(3) . . . . ?
B2 B3 C7 B8 0.2(4) . . . . ?
C1 B4 C7 B3 39.8(2) . . . . ?
B7 B4 C7 B3 138.1(2) 6 . . . ?
C7 B4 C7 B3 138.1(2) 6 . . . ?
B3 B4 C7 B3 101.0(4) 6 . . . ?
C1 B4 C7 B7 -98.3(2) . . . 6 ?
C7 B4 C7 B7 0.000(1) 6 . . 6 ?
B3 B4 C7 B7 -138.1(2) . . . 6 ?
B3 B4 C7 B7 -37.16(17) 6 . . 6 ?
C1 B4 C7 C7 -98.3(2) . . . 6 ?
B7 B4 C7 C7 0.000(1) 6 . . 6 ?
B3 B4 C7 C7 -138.1(2) . . . 6 ?
B3 B4 C7 C7 -37.16(17) 6 . . 6 ?
C1 B4 C7 B6 2.2(3) . . . . ?
B7 B4 C7 B6 100.5(3) 6 . . . ?
C7 B4 C7 B6 100.5(3) 6 . . . ?
B3 B4 C7 B6 -37.6(3) . . . . ?
B3 B4 C7 B6 63.4(3) 6 . . . ?
C1 B4 C7 B8 -62.0(3) . . . . ?
B7 B4 C7 B8 36.3(3) 6 . . . ?
C7 B4 C7 B8 36.3(3) 6 . . . ?
B3 B4 C7 B8 -101.8(3) . . . . ?
B3 B4 C7 B8 -0.8(4) 6 . . . ?
B5 B6 C7 B3 -100.5(3) . . . . ?
B2 B6 C7 B3 -37.8(3) . . . . ?
B8 B6 C7 B3 -139.2(3) . . . . ?
B5 B6 C7 B4 -62.6(4) . . . . ?
B2 B6 C7 B4 0.1(4) . . . . ?
B3 B6 C7 B4 37.8(3) . . . . ?
B8 B6 C7 B4 -101.3(3) . . . . ?
B5 B6 C7 B7 1.0(3) . . . 6 ?
B2 B6 C7 B7 63.7(3) . . . 6 ?
B3 B6 C7 B7 101.45(18) . . . 6 ?
B8 B6 C7 B7 -37.7(2) . . . 6 ?
B5 B6 C7 C7 1.0(3) . . . 6 ?
B2 B6 C7 C7 63.7(3) . . . 6 ?
B3 B6 C7 C7 101.45(18) . . . 6 ?
B8 B6 C7 C7 -37.7(2) . . . 6 ?
B5 B6 C7 B8 38.7(3) . . . . ?
B2 B6 C7 B8 101.4(3) . . . . ?
B3 B6 C7 B8 139.2(3) . . . . ?
B2 B5 B8 B7 64.8(3) . . . 6 ?
B2 B5 B8 B7 -2.2(3) 6 . . 6 ?
B6 B5 B8 B7 -38.5(3) 6 . . 6 ?
B6 B5 B8 B7 101.1(3) . . . 6 ?
B2 B5 B8 C7 64.8(3) . . . 6 ?
B2 B5 B8 C7 -2.2(3) 6 . . 6 ?
B6 B5 B8 C7 -38.5(3) 6 . . 6 ?
B6 B5 B8 C7 101.1(3) . . . 6 ?
B2 B5 B8 C7 2.2(3) . . . . ?
B2 B5 B8 C7 -64.8(3) 6 . . . ?
B6 B5 B8 C7 -101.1(3) 6 . . . ?
B6 B5 B8 C7 38.5(3) . . . . ?
B2 B5 B8 B6 -36.3(3) . . . . ?
B2 B5 B8 B6 -103.3(4) 6 . . . ?
B6 B5 B8 B6 -139.6(4) 6 . . . ?
B2 B5 B8 B6 103.3(4) . . . 6 ?
B2 B5 B8 B6 36.3(3) 6 . . 6 ?
B6 B5 B8 B6 139.6(4) . . . 6 ?
B3 C7 B8 B5 -1.4(3) . . . . ?
B4 C7 B8 B5 63.3(3) . . . . ?
B7 C7 B8 B5 99.5(2) 6 . . . ?
C7 C7 B8 B5 99.5(2) 6 . . . ?
B6 C7 B8 B5 -38.4(2) . . . . ?
B3 C7 B8 B7 -101.0(2) . . . 6 ?
B4 C7 B8 B7 -36.2(3) . . . 6 ?
C7 C7 B8 B7 0.000(0) 6 . . 6 ?
B6 C7 B8 B7 -137.9(2) . . . 6 ?
B3 C7 B8 C7 -101.0(2) . . . 6 ?
B4 C7 B8 C7 -36.2(3) . . . 6 ?
B7 C7 B8 C7 0.000(0) 6 . . 6 ?
B6 C7 B8 C7 -137.9(2) . . . 6 ?
B3 C7 B8 B6 36.9(3) . . . . ?
B4 C7 B8 B6 101.7(3) . . . . ?
B7 C7 B8 B6 137.9(2) 6 . . . ?
C7 C7 B8 B6 137.9(2) 6 . . . ?
B3 C7 B8 B6 -63.7(4) . . . 6 ?
B4 C7 B8 B6 1.1(4) . . . 6 ?
B7 C7 B8 B6 37.32(19) 6 . . 6 ?
C7 C7 B8 B6 37.32(19) 6 . . 6 ?
B6 C7 B8 B6 -100.6(4) . . . 6 ?
C7 B6 B8 B5 136.1(4) . . . . ?
B2 B6 B8 B5 35.3(4) . . . . ?
B3 B6 B8 B5 99.6(4) . . . . ?
B5 B6 B8 B7 -98.7(4) . . . 6 ?
C7 B6 B8 B7 37.4(3) . . . 6 ?
B2 B6 B8 B7 -63.4(4) . . . 6 ?
B3 B6 B8 B7 0.9(4) . . . 6 ?
B5 B6 B8 C7 -98.7(4) . . . 6 ?
C7 B6 B8 C7 37.4(3) . . . 6 ?
B2 B6 B8 C7 -63.4(4) . . . 6 ?
B3 B6 B8 C7 0.9(4) . . . 6 ?
B5 B6 B8 C7 -136.1(4) . . . . ?
B2 B6 B8 C7 -100.8(3) . . . . ?
B3 B6 B8 C7 -36.5(3) . . . . ?
B5 B6 B8 B6 -35.8(4) . . . 6 ?
C7 B6 B8 B6 100.3(4) . . . 6 ?
B2 B6 B8 B6 -0.5(5) . . . 6 ?
B3 B6 B8 B6 63.8(5) . . . 6 ?

_refine_diff_density_max         1.763
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.164

