# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_w2
_database_code_depnum_ccdc_archive 'CCDC 2064682'
loop_
_audit_author_name
_audit_author_address
'TNHA '
;TNHA
China
;
_audit_update_record             
;
2021-04-22 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT089_w2                  
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       5.29 Note  
RESPONSE: This compound crystallized in monoclinic Cc space group with 
the small cell volume of 973.15(12) \A^3^. The asymmetric unit contains four C, 
eight N and six O atoms (18 non-hydrogen atoms). 5950 reflections were measured, 
1716 unique reflections were used to refine the structure with 163 parameters. 
The data completeness is 99.9% for 2theta of 50\%. The final R1=0.0280, 
wR2=0.0560 for I>2sigma(I) and R1=0.0345, wR2=0.0600 for all data.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H6 N8 O6'
_chemical_formula_sum            'C4 H6 N8 O6'
_chemical_formula_weight         262.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   13.3083(10)
_cell_length_b                   6.3183(4)
_cell_length_c                   12.2565(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.220(4)
_cell_angle_gamma                90
_cell_volume                     973.15(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1945
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      25.67

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.165
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5950
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.242
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             1716
_reflns_number_gt                1533
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.988
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.991

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0232P)²+0.0310P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 675 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.2(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1716
_refine_ls_number_parameters     163
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0600
_refine_ls_wR_factor_gt          0.0560
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.087
_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
C1 C 0.3665(2) 0.4180(5) 0.3238(3) 0.0336(7) Uani 1 1 d . . . . .
H1A H 0.339600 0.292126 0.274694 0.040 Uiso 1 1 calc R U . . .
H1B H 0.333522 0.545045 0.278961 0.040 Uiso 1 1 calc R U . . .
C2 C 0.5420(2) 0.2684(5) 0.4323(3) 0.0337(7) Uani 1 1 d . . . . .
H2A H 0.618952 0.300261 0.454738 0.040 Uiso 1 1 calc R U . . .
H2B H 0.529338 0.128655 0.393649 0.040 Uiso 1 1 calc R U . . .
C3 C 0.5081(2) 0.2613(5) 0.5410(3) 0.0306(7) Uani 1 1 d . . . . .
C4 C 0.3872(3) 0.2385(5) 0.5093(3) 0.0341(7) Uani 1 1 d . . . . .
H4A H 0.364437 0.097735 0.474553 0.041 Uiso 1 1 calc R U . . .
H4B H 0.366584 0.251240 0.579641 0.041 Uiso 1 1 calc R U . . .
N1 N 0.4816(2) 0.4301(4) 0.3528(2) 0.0325(6) Uani 1 1 d . . . . .
N2 N 0.3358(2) 0.4041(4) 0.4273(2) 0.0326(6) Uani 1 1 d . . . . .
N3 N 0.5258(2) 0.6303(4) 0.3582(2) 0.0358(7) Uani 1 1 d . . . . .
N4 N 0.3031(2) 0.5858(5) 0.4679(2) 0.0365(6) Uani 1 1 d . . . . .
N5 N 0.5391(2) 0.4443(4) 0.6152(2) 0.0340(6) Uani 1 1 d . . . . .
N6 N 0.6354(2) 0.4960(4) 0.6407(2) 0.0367(6) Uani 1 1 d . . . . .
N7 N 0.7182(3) 0.5600(5) 0.6705(3) 0.0458(8) Uani 1 1 d . . . . .
N8 N 0.5583(2) 0.0596(4) 0.6079(2) 0.0368(7) Uani 1 1 d . . . . .
O1 O 0.62181(19) 0.6472(4) 0.4081(2) 0.0440(6) Uani 1 1 d . . . . .
O2 O 0.46732(18) 0.7730(3) 0.30622(19) 0.0393(6) Uani 1 1 d . . . . .
O3 O 0.28220(19) 0.7392(4) 0.4041(2) 0.0418(6) Uani 1 1 d . . . . .
O4 O 0.2914(2) 0.5767(4) 0.5631(2) 0.0478(7) Uani 1 1 d . . . . .
O5 O 0.5181(2) -0.1080(4) 0.5678(2) 0.0615(8) Uani 1 1 d . . . . .
O6 O 0.63514(19) 0.0782(4) 0.6944(2) 0.0437(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
C1 N1 1.456(4) . ?
C1 N2 1.459(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.457(4) . ?
C2 C3 1.541(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N5 1.444(4) . ?
C3 C4 1.533(4) . ?
C3 N8 1.543(4) . ?
C4 N2 1.456(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N1 N3 1.388(4) . ?
N2 N4 1.378(4) . ?
N3 O2 1.224(3) . ?
N3 O1 1.226(3) . ?
N4 O3 1.219(3) . ?
N4 O4 1.228(3) . ?
N5 N6 1.258(4) . ?
N6 N7 1.116(4) . ?
N8 O6 1.212(3) . ?
N8 O5 1.215(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
N1 C1 N2 111.3(2) . . ?
N1 C1 H1A 109.4 . . ?
N2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
N2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 C3 110.2(2) . . ?
N1 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N5 C3 C4 107.0(3) . . ?
N5 C3 C2 114.6(2) . . ?
C4 C3 C2 111.4(2) . . ?
N5 C3 N8 110.1(2) . . ?
C4 C3 N8 107.0(2) . . ?
C2 C3 N8 106.5(2) . . ?
N2 C4 C3 108.9(3) . . ?
N2 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
N2 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N3 N1 C1 117.1(2) . . ?
N3 N1 C2 118.4(2) . . ?
C1 N1 C2 115.5(2) . . ?
N4 N2 C4 118.8(3) . . ?
N4 N2 C1 118.5(2) . . ?
C4 N2 C1 116.2(3) . . ?
O2 N3 O1 125.2(3) . . ?
O2 N3 N1 117.3(3) . . ?
O1 N3 N1 117.3(3) . . ?
O3 N4 O4 125.0(3) . . ?
O3 N4 N2 117.6(3) . . ?
O4 N4 N2 117.3(3) . . ?
N6 N5 C3 114.9(3) . . ?
N7 N6 N5 172.0(3) . . ?
O6 N8 O5 124.8(3) . . ?
O6 N8 C3 118.5(3) . . ?
O5 N8 C3 116.7(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N5 -69.2(3) . . . . ?
N1 C2 C3 C4 52.6(3) . . . . ?
N1 C2 C3 N8 168.9(2) . . . . ?
N5 C3 C4 N2 73.1(3) . . . . ?
C2 C3 C4 N2 -52.9(3) . . . . ?
N8 C3 C4 N2 -169.0(3) . . . . ?
N2 C1 N1 N3 -95.8(3) . . . . ?
N2 C1 N1 C2 50.9(3) . . . . ?
C3 C2 N1 N3 94.3(3) . . . . ?
C3 C2 N1 C1 -52.0(3) . . . . ?
C3 C4 N2 N4 -97.3(3) . . . . ?
C3 C4 N2 C1 54.0(3) . . . . ?
N1 C1 N2 N4 98.9(3) . . . . ?
N1 C1 N2 C4 -52.5(3) . . . . ?
C1 N1 N3 O2 -21.5(4) . . . . ?
C2 N1 N3 O2 -167.3(3) . . . . ?
C1 N1 N3 O1 163.1(3) . . . . ?
C2 N1 N3 O1 17.4(4) . . . . ?
C4 N2 N4 O3 164.2(3) . . . . ?
C1 N2 N4 O3 13.6(4) . . . . ?
C4 N2 N4 O4 -19.9(4) . . . . ?
C1 N2 N4 O4 -170.5(3) . . . . ?
C4 C3 N5 N6 -173.9(2) . . . . ?
C2 C3 N5 N6 -49.9(3) . . . . ?
N8 C3 N5 N6 70.1(3) . . . . ?
N5 C3 N8 O6 -20.0(4) . . . . ?
C4 C3 N8 O6 -135.9(3) . . . . ?
C2 C3 N8 O6 104.9(3) . . . . ?
N5 C3 N8 O5 161.2(3) . . . . ?
C4 C3 N8 O5 45.3(4) . . . . ?
C2 C3 N8 O5 -74.0(3) . . . . ?

_refine_diff_density_max         0.133
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.030

####################################################################### 
# 
# 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_w1
_database_code_depnum_ccdc_archive 'CCDC 2064681'
loop_
_audit_author_name
_audit_author_address
DNNC
;DNNC
China
;
_audit_update_record             
;
2021-04-22 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT089_w1                  
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       5.52 Note  
RESPONSE: This energetic organic compound crystallized in Orthorhombic 
P2(1)2(1)2(1) space group with the cell volume of 5711.3(3) \A^3^. 
The asymmetric unit contains six independent this energetic organic molecules
 (108 non-hydrogen atoms which all are light atoms). 35702 reflections 
were measured, 10000 unique reflections were used to refine the structure 
with 1011 parameters. The data completeness is 99.6% for 2theta of 133\%. 
The final R1=0.0582, wR2=0.1503 for I>2sigma(I) and R1=0.0628, 
wR2=0.1553 for all data.
;
_vrf_PLAT097_w1                  
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.86 eA-3  
RESPONSE: The energetic organic molecule has weak diffraction and
is easily disordered. This residual density is smaller (less than 1.0).
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H6 N6 O8'
_chemical_formula_sum            'C4 H6 N6 O8'
_chemical_formula_weight         266.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.0204(4)
_cell_length_b                   15.5390(5)
_cell_length_c                   33.3517(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5711.3(3)
_cell_formula_units_Z            24
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      4.89
_cell_measurement_theta_max      70.17

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_F_000             3264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.611
_shelx_estimated_absorpt_T_min   0.739
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35702
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.650
_diffrn_reflns_theta_max         66.476
_diffrn_reflns_theta_full        66.476
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10000
_reflns_number_gt                9213
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.991

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1020P)²+3.3089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3751 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.17(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10000
_refine_ls_number_parameters     1011
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1553
_refine_ls_wR_factor_gt          0.1503
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
C1 C 0.7122(4) 0.0129(3) 0.41017(13) 0.0232(10) Uani 1 1 d . . . A 4
H1A H 0.723120 0.052395 0.387171 0.028 Uiso 1 1 calc R U . A 4
H1B H 0.790518 -0.016376 0.415152 0.028 Uiso 1 1 calc R U . A 4
C2 C 0.5582(5) 0.1012(3) 0.44442(15) 0.0259(10) Uani 1 1 d . . . A 4
H2A H 0.558068 0.149346 0.424978 0.031 Uiso 1 1 calc R U . A 4
H2B H 0.538194 0.124887 0.471170 0.031 Uiso 1 1 calc R U . A 4
C3 C 0.4609(4) 0.0348(3) 0.43222(13) 0.0194(9) Uani 1 1 d . . . A 4
C4 C 0.4980(4) -0.0191(3) 0.39563(13) 0.0241(10) Uani 1 1 d . . . A 4
H4A H 0.441468 -0.068253 0.392622 0.029 Uiso 1 1 calc R U . A 4
H4B H 0.492553 0.016575 0.371117 0.029 Uiso 1 1 calc R U . A 4
C5 C 1.0645(5) 0.2369(3) 0.46398(13) 0.0249(10) Uani 1 1 d . . . B 4
H5A H 1.145020 0.265113 0.463641 0.030 Uiso 1 1 calc R U . B 4
H5B H 1.055560 0.205803 0.489716 0.030 Uiso 1 1 calc R U . B 4
C6 C 0.9745(5) 0.3487(3) 0.42230(15) 0.0284(11) Uani 1 1 d . . . B 4
H6A H 1.050001 0.383121 0.421401 0.034 Uiso 1 1 calc R U . B 4
H6B H 0.904839 0.388804 0.420663 0.034 Uiso 1 1 calc R U . B 4
C7 C 0.9713(4) 0.2866(3) 0.38626(13) 0.0221(9) Uani 1 1 d . . . B 4
C8 C 1.0600(4) 0.2110(3) 0.39075(13) 0.0228(9) Uani 1 1 d . . . B 4
H8A H 1.038923 0.165309 0.371284 0.027 Uiso 1 1 calc R U . B 4
H8B H 1.143560 0.230772 0.384888 0.027 Uiso 1 1 calc R U . B 4
C9 C 1.0296(4) 0.2293(3) 0.80054(14) 0.0254(10) Uani 1 1 d . . . C 4
H9A H 1.106851 0.261166 0.803649 0.031 Uiso 1 1 calc R U . C 4
H9B H 1.015720 0.195699 0.825333 0.031 Uiso 1 1 calc R U . C 4
C10 C 0.9294(5) 0.3368(3) 0.75776(15) 0.0300(11) Uani 1 1 d . . . C 4
H10A H 0.994687 0.380556 0.758081 0.036 Uiso 1 1 calc R U . C 4
H10B H 0.850946 0.367187 0.754909 0.036 Uiso 1 1 calc R U . C 4
C11 C 0.9480(4) 0.2763(3) 0.72139(14) 0.0227(10) Uani 1 1 d . . . C 4
C12 C 1.0480(4) 0.2091(3) 0.72749(14) 0.0253(10) Uani 1 1 d . . . C 4
H12A H 1.040722 0.163710 0.706819 0.030 Uiso 1 1 calc R U . C 4
H12B H 1.128401 0.236835 0.724418 0.030 Uiso 1 1 calc R U . C 4
C13 C 0.6808(4) 0.9985(3) 0.74301(13) 0.0226(9) Uani 1 1 d . . . D 4
H13A H 0.692819 1.034409 0.718796 0.027 Uiso 1 1 calc R U . D 4
H13B H 0.759462 0.971468 0.749871 0.027 Uiso 1 1 calc R U . D 4
C14 C 0.5213(4) 1.0917(3) 0.77007(13) 0.0210(9) Uani 1 1 d . . . D 4
H14A H 0.525028 1.132754 0.747388 0.025 Uiso 1 1 calc R U . D 4
H14B H 0.497106 1.123936 0.794407 0.025 Uiso 1 1 calc R U . D 4
C15 C 0.4285(4) 1.0222(3) 0.76122(13) 0.0194(9) Uani 1 1 d . . . D 4
C16 C 0.4662(4) 0.9582(3) 0.72882(13) 0.0210(9) Uani 1 1 d . . . D 4
H16A H 0.413079 0.906899 0.729952 0.025 Uiso 1 1 calc R U . D 4
H16B H 0.456985 0.984974 0.702062 0.025 Uiso 1 1 calc R U . D 4
C17 C 0.3334(4) 0.5037(3) 0.42186(13) 0.0238(10) Uani 1 1 d . . . E 4
H17A H 0.321831 0.539788 0.446030 0.029 Uiso 1 1 calc R U . E 4
H17B H 0.255186 0.475376 0.415690 0.029 Uiso 1 1 calc R U . E 4
C18 C 0.4863(4) 0.5987(3) 0.39236(14) 0.0224(9) Uani 1 1 d . . . E 4
H18A H 0.484084 0.641225 0.414429 0.027 Uiso 1 1 calc R U . E 4
H18B H 0.506741 0.629430 0.367257 0.027 Uiso 1 1 calc R U . E 4
C19 C 0.5835(4) 0.5305(3) 0.40115(13) 0.0207(9) Uani 1 1 d . . . E 4
C20 C 0.5498(4) 0.4666(3) 0.43455(13) 0.0245(10) Uani 1 1 d . . . E 4
H20A H 0.604192 0.415928 0.433258 0.029 Uiso 1 1 calc R U . E 4
H20B H 0.560687 0.494282 0.461041 0.029 Uiso 1 1 calc R U . E 4
C21 C -0.0187(4) 0.7572(3) 0.37171(14) 0.0242(10) Uani 1 1 d . . . F 4
H21A H -0.002659 0.734895 0.344412 0.029 Uiso 1 1 calc R U . F 4
H21B H -0.097711 0.787516 0.371276 0.029 Uiso 1 1 calc R U . F 4
C22 C 0.0752(6) 0.8470(3) 0.42443(17) 0.0361(12) Uani 1 1 d . . . F 4
H22A H 0.007538 0.888149 0.428102 0.043 Uiso 1 1 calc R U . F 4
H22B H 0.151974 0.877645 0.430293 0.043 Uiso 1 1 calc R U . F 4
C23 C 0.0604(5) 0.7723(3) 0.45365(14) 0.0265(10) Uani 1 1 d . . . F 4
C24 C -0.0388(4) 0.7082(3) 0.44155(14) 0.0245(10) Uani 1 1 d . . . F 4
H24A H -0.033021 0.655968 0.458430 0.029 Uiso 1 1 calc R U . F 4
H24B H -0.119670 0.734362 0.445818 0.029 Uiso 1 1 calc R U . F 4
N1 N 0.6206(4) -0.0510(2) 0.40018(11) 0.0203(8) Uani 1 1 d . . . A 4
N2 N 0.6368(4) -0.1352(3) 0.41215(12) 0.0246(9) Uani 1 1 d . . . A 4
N3 N 0.6782(4) 0.0625(2) 0.44561(11) 0.0213(8) Uani 1 1 d . . . A 4
N4 N 0.7218(4) 0.0356(3) 0.48257(11) 0.0279(9) Uani 1 1 d . . . A 4
N5 N 0.4290(4) -0.0241(3) 0.46679(13) 0.0335(10) Uani 1 1 d . . . A 4
N6 N 0.3449(4) 0.0837(3) 0.42432(14) 0.0354(11) Uani 1 1 d . . . A 4
N7 N 1.0547(4) 0.1770(2) 0.43074(11) 0.0244(9) Uani 1 1 d . . . B 4
N8 N 1.0346(5) 0.0909(3) 0.43707(14) 0.0345(10) Uani 1 1 d . . . B 4
N9 N 0.9690(4) 0.3014(3) 0.46004(11) 0.0246(8) Uani 1 1 d . . . B 4
N10 N 0.8519(4) 0.2753(3) 0.47271(12) 0.0302(10) Uani 1 1 d . . . B 4
N11 N 0.8422(4) 0.2559(3) 0.37907(13) 0.0315(10) Uani 1 1 d . . . B 4
N12 N 1.0044(5) 0.3340(3) 0.34792(14) 0.0368(11) Uani 1 1 d . . . B 4
N13 N 1.0389(4) 0.1712(2) 0.76670(12) 0.0242(8) Uani 1 1 d . . . C 4
N14 N 0.9826(4) 0.0909(3) 0.77035(15) 0.0340(10) Uani 1 1 d . . . C 4
N15 N 0.9305(4) 0.2903(3) 0.79504(12) 0.0241(8) Uani 1 1 d . . . C 4
N16 N 0.8164(4) 0.2677(3) 0.81108(13) 0.0294(9) Uani 1 1 d . . . C 4
N17 N 0.8299(4) 0.2311(3) 0.71002(12) 0.0247(9) Uani 1 1 d . . . C 4
N18 N 0.9744(5) 0.3324(3) 0.68543(14) 0.0408(12) Uani 1 1 d . . . C 4
N19 N 0.5919(4) 0.9324(2) 0.73477(11) 0.0207(8) Uani 1 1 d . . . D 4
N20 N 0.6189(4) 0.8475(3) 0.73998(12) 0.0254(9) Uani 1 1 d . . . D 4
N21 N 0.6406(4) 1.0526(2) 0.77621(11) 0.0207(8) Uani 1 1 d . . . D 4
N22 N 0.6653(4) 1.0223(3) 0.81474(12) 0.0281(9) Uani 1 1 d . . . D 4
N23 N 0.3955(4) 0.9767(3) 0.80032(12) 0.0277(9) Uani 1 1 d . . . D 4
N24 N 0.3085(4) 1.0615(3) 0.74696(13) 0.0286(9) Uani 1 1 d . . . D 4
N25 N 0.4241(4) 0.4389(2) 0.42999(11) 0.0237(8) Uani 1 1 d . . . E 4
N26 N 0.4024(4) 0.3535(3) 0.42096(12) 0.0254(9) Uani 1 1 d . . . E 4
N27 N 0.3685(4) 0.5581(2) 0.38838(10) 0.0195(8) Uani 1 1 d . . . E 4
N28 N 0.3359(4) 0.5310(3) 0.34992(11) 0.0260(9) Uani 1 1 d . . . E 4
N29 N 0.6151(4) 0.4836(3) 0.36224(13) 0.0312(10) Uani 1 1 d . . . E 4
N30 N 0.7013(4) 0.5748(3) 0.41297(15) 0.0346(10) Uani 1 1 d . . . E 4
N31 N -0.0246(4) 0.6853(2) 0.40001(11) 0.0218(8) Uani 1 1 d . . . F 4
N32 N 0.0402(5) 0.6114(3) 0.39024(14) 0.0346(11) Uani 1 1 d . . . F 4
N33 N 0.0767(4) 0.8171(3) 0.38307(12) 0.0261(9) Uani 1 1 d . . . F 4
N34 N 0.1887(4) 0.8117(4) 0.36416(14) 0.0422(12) Uani 1 1 d . . . F 4
N35 N 0.1791(4) 0.7236(3) 0.45976(12) 0.0303(10) Uani 1 1 d . . . F 4
N36 N 0.0333(6) 0.8094(4) 0.49492(15) 0.0515(15) Uani 1 1 d . . . F 4
O1 O 0.5493(4) -0.1826(2) 0.41081(13) 0.0416(10) Uani 1 1 d . . . A 4
O2 O 0.7405(4) -0.1556(2) 0.42145(11) 0.0325(8) Uani 1 1 d . . . A 4
O3 O 0.8065(4) -0.0146(3) 0.48252(11) 0.0451(11) Uani 1 1 d . . . A 4
O4 O 0.6759(4) 0.0685(2) 0.51241(10) 0.0377(9) Uani 1 1 d . . . A 4
O9 O 1.0108(5) 0.0469(3) 0.40785(13) 0.0468(11) Uani 1 1 d . . . B 4
O10 O 1.0454(5) 0.0654(3) 0.47120(13) 0.0548(13) Uani 1 1 d . . . B 4
O11 O 0.8476(4) 0.2137(3) 0.49514(11) 0.0399(9) Uani 1 1 d . . . B 4
O12 O 0.7686(4) 0.3184(3) 0.46108(13) 0.0435(10) Uani 1 1 d . . . B 4
O13 O 0.8110(4) 0.1916(3) 0.39455(14) 0.0468(11) Uani 1 1 d . . . B 4
O14 O 0.7761(5) 0.3102(4) 0.36374(18) 0.0729(17) Uani 1 1 d . . . B 4
O15 O 1.0210(5) 0.2913(4) 0.31914(13) 0.0607(14) Uani 1 1 d . . . B 4
O16 O 1.0132(7) 0.4112(3) 0.34936(16) 0.081(2) Uani 1 1 d . . . B 4
O17 O 0.9569(4) 0.0534(3) 0.73934(14) 0.0463(10) Uani 1 1 d . . . C 4
O18 O 0.9695(5) 0.0622(3) 0.80347(14) 0.0584(13) Uani 1 1 d . . . C 4
O19 O 0.8127(4) 0.2054(3) 0.83352(12) 0.0474(11) Uani 1 1 d . . . C 4
O20 O 0.7312(4) 0.3136(3) 0.80318(15) 0.0500(11) Uani 1 1 d . . . C 4
O21 O 0.7729(4) 0.1989(3) 0.73683(12) 0.0475(11) Uani 1 1 d . . . C 4
O22 O 0.8078(5) 0.2195(5) 0.67504(14) 0.0757(18) Uani 1 1 d . . . C 4
O23 O 1.0545(5) 0.3171(5) 0.66418(16) 0.0785(19) Uani 1 1 d . . . C 4
O24 O 0.9003(7) 0.3927(4) 0.68057(18) 0.089(2) Uani 1 1 d . . . C 4
O25 O 0.5364(4) 0.7958(2) 0.73505(12) 0.0364(9) Uani 1 1 d . . . D 4
O26 O 0.7242(4) 0.8297(3) 0.74806(13) 0.0408(9) Uani 1 1 d . . . D 4
O27 O 0.7394(4) 0.9639(3) 0.81785(11) 0.0446(11) Uani 1 1 d . . . D 4
O28 O 0.6144(4) 1.0581(3) 0.84240(10) 0.0362(9) Uani 1 1 d . . . D 4
O29 O 0.4329(6) 0.9042(3) 0.80478(13) 0.0634(16) Uani 1 1 d . . . D 4
O30 O 0.3397(4) 1.0183(3) 0.82499(12) 0.0451(10) Uani 1 1 d . . . D 4
O31 O 0.3117(4) 1.1316(3) 0.73178(16) 0.0517(12) Uani 1 1 d . . . D 4
O32 O 0.2189(4) 1.0160(3) 0.74947(14) 0.0451(10) Uani 1 1 d . . . D 4
O33 O 0.4875(4) 0.3039(2) 0.42354(13) 0.0416(10) Uani 1 1 d . . . E 4
O34 O 0.2971(4) 0.3343(2) 0.41284(11) 0.0352(9) Uani 1 1 d . . . E 4
O35 O 0.2657(4) 0.4710(3) 0.34724(11) 0.0422(10) Uani 1 1 d . . . E 4
O36 O 0.3756(4) 0.5723(2) 0.32190(10) 0.0360(9) Uani 1 1 d . . . E 4
O37 O 0.5477(4) 0.4252(3) 0.35328(12) 0.0421(10) Uani 1 1 d . . . E 4
O38 O 0.6977(6) 0.5102(4) 0.34211(17) 0.085(2) Uani 1 1 d . . . E 4
O39 O 0.7093(4) 0.6509(3) 0.4065(2) 0.079(2) Uani 1 1 d . . . E 4
O40 O 0.7803(4) 0.5310(3) 0.42648(19) 0.0643(15) Uani 1 1 d . . . E 4
O41 O 0.0589(4) 0.5608(2) 0.41757(13) 0.0421(10) Uani 1 1 d . . . F 4
O42 O 0.0687(5) 0.6022(3) 0.35517(12) 0.0569(14) Uani 1 1 d . . . F 4
O43 O 0.1899(4) 0.7762(4) 0.33250(15) 0.0656(15) Uani 1 1 d . . . F 4
O44 O 0.2735(4) 0.8500(4) 0.37901(17) 0.0639(15) Uani 1 1 d . . . F 4
O45 O 0.2349(4) 0.7039(3) 0.43024(11) 0.0392(9) Uani 1 1 d . . . F 4
O46 O 0.2011(5) 0.6930(5) 0.49260(15) 0.083(2) Uani 1 1 d . . . F 4
O47 O -0.0451(5) 0.7775(6) 0.51425(15) 0.096(3) Uani 1 1 d . . . F 4
O48 O 0.0992(12) 0.8649(5) 0.50607(19) 0.144(4) Uani 1 1 d . . . F 4
O5 O 0.5157(10) -0.0576(9) 0.4836(4) 0.033(2) Uani 0.660(14) 1 d . . P G 1
O6 O 0.3234(6) -0.0496(5) 0.4679(2) 0.051(3) Uani 0.660(14) 1 d . . P G 1
O5' O 0.479(2) -0.077(2) 0.4800(11) 0.054(7) Uani 0.340(14) 1 d . . P G 2
O6' O 0.3621(16) 0.0216(13) 0.4941(4) 0.074(7) Uani 0.340(14) 1 d . . P G 2
O7 O 0.3186(5) 0.1362(5) 0.4518(2) 0.044(2) Uani 0.724(17) 1 d . . P H 1
O8 O 0.2947(7) 0.0775(7) 0.3946(2) 0.067(4) Uani 0.724(17) 1 d . . P H 1
O7' O 0.333(2) 0.1508(11) 0.4163(12) 0.094(14) Uani 0.276(17) 1 d . . P H 2
O8' O 0.2540(17) 0.0273(11) 0.4145(6) 0.044(6) Uani 0.276(17) 1 d . . P H 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.454(6) . ?
C1 N3 1.461(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N3 1.453(6) . ?
C2 C3 1.542(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N6 1.511(6) . ?
C3 N5 1.514(6) . ?
C3 C4 1.536(6) . ?
C4 N1 1.447(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N7 1.451(6) . ?
C5 N9 1.458(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N9 1.459(6) . ?
C6 C7 1.542(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N11 1.519(6) . ?
C7 N12 1.520(6) . ?
C7 C8 1.536(6) . ?
C8 N7 1.436(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N13 1.450(6) . ?
C9 N15 1.458(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N15 1.438(6) . ?
C10 C11 1.549(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N18 1.512(6) . ?
C11 N17 1.526(6) . ?
C11 C12 1.531(7) . ?
C12 N13 1.438(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N19 1.446(6) . ?
C13 N21 1.459(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N21 1.462(6) . ?
C14 C15 1.517(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.526(6) . ?
C15 N23 1.527(6) . ?
C15 N24 1.532(6) . ?
C16 N19 1.455(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N25 1.444(6) . ?
C17 N27 1.453(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N27 1.449(6) . ?
C18 C19 1.534(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N30 1.521(6) . ?
C19 N29 1.529(6) . ?
C19 C20 1.538(6) . ?
C20 N25 1.459(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N33 1.455(7) . ?
C21 N31 1.463(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N33 1.456(7) . ?
C22 C23 1.525(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N36 1.522(6) . ?
C23 N35 1.525(7) . ?
C23 C24 1.532(7) . ?
C24 N31 1.439(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
N1 N2 1.380(6) . ?
N2 O1 1.214(6) . ?
N2 O2 1.226(6) . ?
N3 N4 1.388(5) . ?
N4 O3 1.215(6) . ?
N4 O4 1.229(5) . ?
N7 N8 1.373(6) . ?
N8 O10 1.211(6) . ?
N8 O9 1.220(6) . ?
N9 N10 1.417(6) . ?
N10 O12 1.200(6) . ?
N10 O11 1.215(6) . ?
N11 O13 1.177(6) . ?
N11 O14 1.226(7) . ?
N12 O15 1.181(7) . ?
N12 O16 1.205(7) . ?
N13 N14 1.398(6) . ?
N14 O18 1.200(6) . ?
N14 O17 1.221(6) . ?
N15 N16 1.411(6) . ?
N16 O20 1.208(6) . ?
N16 O19 1.225(6) . ?
N17 O21 1.201(6) . ?
N17 O22 1.205(6) . ?
N18 O23 1.156(7) . ?
N18 O24 1.253(8) . ?
N19 N20 1.364(5) . ?
N20 O26 1.224(6) . ?
N20 O25 1.224(6) . ?
N21 N22 1.396(5) . ?
N22 O28 1.215(6) . ?
N22 O27 1.225(6) . ?
N23 O29 1.208(6) . ?
N23 O30 1.214(6) . ?
N24 O31 1.202(6) . ?
N24 O32 1.217(6) . ?
N25 N26 1.382(6) . ?
N26 O33 1.216(6) . ?
N26 O34 1.228(6) . ?
N27 N28 1.397(5) . ?
N28 O35 1.215(6) . ?
N28 O36 1.215(6) . ?
N29 O38 1.204(7) . ?
N29 O37 1.211(6) . ?
N30 O40 1.193(7) . ?
N30 O39 1.206(7) . ?
N31 N32 1.392(6) . ?
N32 O42 1.219(6) . ?
N32 O41 1.221(6) . ?
N33 N34 1.389(6) . ?
N34 O43 1.191(7) . ?
N34 O44 1.214(7) . ?
N35 O45 1.200(6) . ?
N35 O46 1.219(6) . ?
N36 O48 1.187(10) . ?
N36 O47 1.187(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N3 111.6(4) . . ?
N1 C1 H1A 109.3 . . ?
N3 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N3 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N3 C2 C3 111.3(4) . . ?
N3 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
N3 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N6 C3 N5 103.9(4) . . ?
N6 C3 C4 111.2(4) . . ?
N5 C3 C4 109.7(4) . . ?
N6 C3 C2 107.3(4) . . ?
N5 C3 C2 111.4(4) . . ?
C4 C3 C2 113.0(4) . . ?
N1 C4 C3 110.6(4) . . ?
N1 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N7 C5 N9 108.5(4) . . ?
N7 C5 H5A 110.0 . . ?
N9 C5 H5A 110.0 . . ?
N7 C5 H5B 110.0 . . ?
N9 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
N9 C6 C7 110.9(4) . . ?
N9 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
N9 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N11 C7 N12 104.1(4) . . ?
N11 C7 C8 111.8(4) . . ?
N12 C7 C8 107.4(4) . . ?
N11 C7 C6 109.9(4) . . ?
N12 C7 C6 110.4(4) . . ?
C8 C7 C6 112.8(4) . . ?
N7 C8 C7 110.2(4) . . ?
N7 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
N7 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N13 C9 N15 111.1(4) . . ?
N13 C9 H9A 109.4 . . ?
N15 C9 H9A 109.4 . . ?
N13 C9 H9B 109.4 . . ?
N15 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N15 C10 C11 111.8(4) . . ?
N15 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
N15 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
N18 C11 N17 103.5(4) . . ?
N18 C11 C12 111.1(4) . . ?
N17 C11 C12 109.5(4) . . ?
N18 C11 C10 107.2(4) . . ?
N17 C11 C10 111.2(4) . . ?
C12 C11 C10 113.9(4) . . ?
N13 C12 C11 110.5(4) . . ?
N13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
N13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N19 C13 N21 110.3(4) . . ?
N19 C13 H13A 109.6 . . ?
N21 C13 H13A 109.6 . . ?
N19 C13 H13B 109.6 . . ?
N21 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N21 C14 C15 109.7(4) . . ?
N21 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
N21 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C16 114.7(4) . . ?
C14 C15 N23 108.9(4) . . ?
C16 C15 N23 111.6(4) . . ?
C14 C15 N24 111.0(4) . . ?
C16 C15 N24 106.0(4) . . ?
N23 C15 N24 104.2(4) . . ?
N19 C16 C15 110.0(4) . . ?
N19 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
N19 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N25 C17 N27 111.5(4) . . ?
N25 C17 H17A 109.3 . . ?
N27 C17 H17A 109.3 . . ?
N25 C17 H17B 109.3 . . ?
N27 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
N27 C18 C19 110.0(4) . . ?
N27 C18 H18A 109.7 . . ?
C19 C18 H18A 109.7 . . ?
N27 C18 H18B 109.7 . . ?
C19 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
N30 C19 N29 103.9(4) . . ?
N30 C19 C18 109.5(4) . . ?
N29 C19 C18 109.0(4) . . ?
N30 C19 C20 108.1(4) . . ?
N29 C19 C20 111.2(4) . . ?
C18 C19 C20 114.6(4) . . ?
N25 C20 C19 110.1(4) . . ?
N25 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
N25 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.2 . . ?
N33 C21 N31 110.6(4) . . ?
N33 C21 H21A 109.5 . . ?
N31 C21 H21A 109.5 . . ?
N33 C21 H21B 109.5 . . ?
N31 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N33 C22 C23 111.3(4) . . ?
N33 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
N33 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N36 C23 C22 108.1(4) . . ?
N36 C23 N35 103.6(4) . . ?
C22 C23 N35 111.8(4) . . ?
N36 C23 C24 110.2(4) . . ?
C22 C23 C24 113.8(4) . . ?
N35 C23 C24 108.9(4) . . ?
N31 C24 C23 109.7(4) . . ?
N31 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
N31 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
N2 N1 C4 118.4(4) . . ?
N2 N1 C1 119.4(4) . . ?
C4 N1 C1 116.0(4) . . ?
O1 N2 O2 126.4(4) . . ?
O1 N2 N1 117.5(4) . . ?
O2 N2 N1 116.0(4) . . ?
N4 N3 C2 117.7(4) . . ?
N4 N3 C1 118.0(4) . . ?
C2 N3 C1 115.5(4) . . ?
O3 N4 O4 125.8(4) . . ?
O3 N4 N3 117.3(4) . . ?
O4 N4 N3 116.8(4) . . ?
N8 N7 C8 120.5(4) . . ?
N8 N7 C5 121.3(4) . . ?
C8 N7 C5 118.1(4) . . ?
O10 N8 O9 126.0(5) . . ?
O10 N8 N7 116.6(4) . . ?
O9 N8 N7 117.3(4) . . ?
N10 N9 C5 115.7(4) . . ?
N10 N9 C6 116.0(4) . . ?
C5 N9 C6 113.2(4) . . ?
O12 N10 O11 127.5(5) . . ?
O12 N10 N9 116.1(4) . . ?
O11 N10 N9 116.3(4) . . ?
O13 N11 O14 126.4(5) . . ?
O13 N11 C7 118.1(4) . . ?
O14 N11 C7 114.0(4) . . ?
O15 N12 O16 125.4(6) . . ?
O15 N12 C7 116.7(5) . . ?
O16 N12 C7 117.9(5) . . ?
N14 N13 C12 118.4(4) . . ?
N14 N13 C9 117.2(4) . . ?
C12 N13 C9 117.2(4) . . ?
O18 N14 O17 125.1(5) . . ?
O18 N14 N13 117.7(5) . . ?
O17 N14 N13 117.1(5) . . ?
N16 N15 C10 116.5(4) . . ?
N16 N15 C9 117.3(4) . . ?
C10 N15 C9 116.2(4) . . ?
O20 N16 O19 125.1(5) . . ?
O20 N16 N15 117.6(4) . . ?
O19 N16 N15 117.3(4) . . ?
O21 N17 O22 123.5(5) . . ?
O21 N17 C11 116.9(4) . . ?
O22 N17 C11 118.8(4) . . ?
O23 N18 O24 124.9(6) . . ?
O23 N18 C11 120.9(6) . . ?
O24 N18 C11 114.1(5) . . ?
N20 N19 C13 121.0(4) . . ?
N20 N19 C16 119.4(4) . . ?
C13 N19 C16 118.4(4) . . ?
O26 N20 O25 125.8(4) . . ?
O26 N20 N19 117.0(4) . . ?
O25 N20 N19 117.2(4) . . ?
N22 N21 C13 116.4(4) . . ?
N22 N21 C14 116.4(4) . . ?
C13 N21 C14 114.0(4) . . ?
O28 N22 O27 125.7(4) . . ?
O28 N22 N21 117.0(4) . . ?
O27 N22 N21 117.3(4) . . ?
O29 N23 O30 125.8(4) . . ?
O29 N23 C15 117.1(4) . . ?
O30 N23 C15 116.9(4) . . ?
O31 N24 O32 125.4(5) . . ?
O31 N24 C15 117.8(4) . . ?
O32 N24 C15 116.5(4) . . ?
N26 N25 C17 120.6(4) . . ?
N26 N25 C20 118.0(4) . . ?
C17 N25 C20 118.1(4) . . ?
O33 N26 O34 126.1(4) . . ?
O33 N26 N25 117.4(4) . . ?
O34 N26 N25 116.4(4) . . ?
N28 N27 C18 116.5(4) . . ?
N28 N27 C17 117.5(4) . . ?
C18 N27 C17 114.9(4) . . ?
O35 N28 O36 125.3(4) . . ?
O35 N28 N27 117.6(4) . . ?
O36 N28 N27 117.0(4) . . ?
O38 N29 O37 125.7(5) . . ?
O38 N29 C19 118.8(5) . . ?
O37 N29 C19 115.3(4) . . ?
O40 N30 O39 125.1(5) . . ?
O40 N30 C19 117.6(4) . . ?
O39 N30 C19 117.3(5) . . ?
N32 N31 C24 119.0(4) . . ?
N32 N31 C21 117.2(4) . . ?
C24 N31 C21 115.9(4) . . ?
O42 N32 O41 126.7(5) . . ?
O42 N32 N31 116.9(4) . . ?
O41 N32 N31 116.3(4) . . ?
N34 N33 C21 119.0(4) . . ?
N34 N33 C22 117.3(4) . . ?
C21 N33 C22 116.3(4) . . ?
O43 N34 O44 125.4(5) . . ?
O43 N34 N33 116.2(5) . . ?
O44 N34 N33 118.0(5) . . ?
O45 N35 O46 122.4(5) . . ?
O45 N35 C23 117.2(4) . . ?
O46 N35 C23 119.0(5) . . ?
O48 N36 O47 125.4(7) . . ?
O48 N36 C23 116.1(7) . . ?
O47 N36 C23 118.3(6) . . ?

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
N3 C2 C3 N6 -169.7(4) . . . . ?
N3 C2 C3 N5 77.2(5) . . . . ?
N3 C2 C3 C4 -46.8(5) . . . . ?
N6 C3 C4 N1 168.0(4) . . . . ?
N5 C3 C4 N1 -77.7(5) . . . . ?
C2 C3 C4 N1 47.2(5) . . . . ?
N9 C6 C7 N11 78.0(5) . . . . ?
N9 C6 C7 N12 -167.7(4) . . . . ?
N9 C6 C7 C8 -47.5(6) . . . . ?
N11 C7 C8 N7 -81.0(5) . . . . ?
N12 C7 C8 N7 165.3(4) . . . . ?
C6 C7 C8 N7 43.5(5) . . . . ?
N15 C10 C11 N18 -167.1(4) . . . . ?
N15 C10 C11 N17 80.5(5) . . . . ?
N15 C10 C11 C12 -43.8(6) . . . . ?
N18 C11 C12 N13 165.4(4) . . . . ?
N17 C11 C12 N13 -80.9(4) . . . . ?
C10 C11 C12 N13 44.2(5) . . . . ?
N21 C14 C15 C16 -49.3(5) . . . . ?
N21 C14 C15 N23 76.5(4) . . . . ?
N21 C14 C15 N24 -169.4(3) . . . . ?
C14 C15 C16 N19 43.9(5) . . . . ?
N23 C15 C16 N19 -80.6(5) . . . . ?
N24 C15 C16 N19 166.7(3) . . . . ?
N27 C18 C19 N30 -169.4(4) . . . . ?
N27 C18 C19 N29 77.5(5) . . . . ?
N27 C18 C19 C20 -47.9(5) . . . . ?
N30 C19 C20 N25 165.5(4) . . . . ?
N29 C19 C20 N25 -81.0(5) . . . . ?
C18 C19 C20 N25 43.2(5) . . . . ?
N33 C22 C23 N36 -168.4(5) . . . . ?
N33 C22 C23 N35 78.3(5) . . . . ?
N33 C22 C23 C24 -45.6(6) . . . . ?
N36 C23 C24 N31 169.7(4) . . . . ?
C22 C23 C24 N31 48.2(5) . . . . ?
N35 C23 C24 N31 -77.3(5) . . . . ?
C3 C4 N1 N2 100.9(5) . . . . ?
C3 C4 N1 C1 -51.4(5) . . . . ?
N3 C1 N1 N2 -98.5(5) . . . . ?
N3 C1 N1 C4 53.5(5) . . . . ?
C4 N1 N2 O1 13.8(6) . . . . ?
C1 N1 N2 O1 165.1(4) . . . . ?
C4 N1 N2 O2 -169.3(4) . . . . ?
C1 N1 N2 O2 -18.0(6) . . . . ?
C3 C2 N3 N4 -97.3(5) . . . . ?
C3 C2 N3 C1 49.6(5) . . . . ?
N1 C1 N3 N4 94.5(5) . . . . ?
N1 C1 N3 C2 -52.3(5) . . . . ?
C2 N3 N4 O3 162.5(4) . . . . ?
C1 N3 N4 O3 16.4(6) . . . . ?
C2 N3 N4 O4 -21.6(6) . . . . ?
C1 N3 N4 O4 -167.7(4) . . . . ?
C7 C8 N7 N8 126.7(5) . . . . ?
C7 C8 N7 C5 -50.1(6) . . . . ?
N9 C5 N7 N8 -119.7(5) . . . . ?
N9 C5 N7 C8 57.0(6) . . . . ?
C8 N7 N8 O10 171.6(5) . . . . ?
C5 N7 N8 O10 -11.8(8) . . . . ?
C8 N7 N8 O9 -6.5(8) . . . . ?
C5 N7 N8 O9 170.1(5) . . . . ?
N7 C5 N9 N10 79.1(5) . . . . ?
N7 C5 N9 C6 -58.3(5) . . . . ?
C7 C6 N9 N10 -81.6(5) . . . . ?
C7 C6 N9 C5 55.7(5) . . . . ?
C5 N9 N10 O12 -162.8(4) . . . . ?
C6 N9 N10 O12 -26.5(6) . . . . ?
C5 N9 N10 O11 19.6(6) . . . . ?
C6 N9 N10 O11 155.8(4) . . . . ?
N12 C7 N11 O13 149.3(5) . . . . ?
C8 C7 N11 O13 33.6(6) . . . . ?
C6 C7 N11 O13 -92.5(6) . . . . ?
N12 C7 N11 O14 -43.7(6) . . . . ?
C8 C7 N11 O14 -159.4(5) . . . . ?
C6 C7 N11 O14 74.5(6) . . . . ?
N11 C7 N12 O15 -71.9(6) . . . . ?
C8 C7 N12 O15 46.8(6) . . . . ?
C6 C7 N12 O15 170.2(5) . . . . ?
N11 C7 N12 O16 109.1(6) . . . . ?
C8 C7 N12 O16 -132.2(6) . . . . ?
C6 C7 N12 O16 -8.8(8) . . . . ?
C11 C12 N13 N14 99.2(5) . . . . ?
C11 C12 N13 C9 -50.3(5) . . . . ?
N15 C9 N13 N14 -96.5(5) . . . . ?
N15 C9 N13 C12 53.5(6) . . . . ?
C12 N13 N14 O18 -175.9(5) . . . . ?
C9 N13 N14 O18 -26.3(7) . . . . ?
C12 N13 N14 O17 8.2(7) . . . . ?
C9 N13 N14 O17 157.8(4) . . . . ?
C11 C10 N15 N16 -96.8(5) . . . . ?
C11 C10 N15 C9 47.8(6) . . . . ?
N13 C9 N15 N16 92.6(5) . . . . ?
N13 C9 N15 C10 -51.7(6) . . . . ?
C10 N15 N16 O20 -28.5(6) . . . . ?
C9 N15 N16 O20 -172.7(4) . . . . ?
C10 N15 N16 O19 155.0(4) . . . . ?
C9 N15 N16 O19 10.8(6) . . . . ?
N18 C11 N17 O21 -162.2(5) . . . . ?
C12 C11 N17 O21 79.3(5) . . . . ?
C10 C11 N17 O21 -47.4(6) . . . . ?
N18 C11 N17 O22 27.7(7) . . . . ?
C12 C11 N17 O22 -90.8(6) . . . . ?
C10 C11 N17 O22 142.5(6) . . . . ?
N17 C11 N18 O23 -109.9(6) . . . . ?
C12 C11 N18 O23 7.5(7) . . . . ?
C10 C11 N18 O23 132.5(6) . . . . ?
N17 C11 N18 O24 67.6(6) . . . . ?
C12 C11 N18 O24 -175.1(5) . . . . ?
C10 C11 N18 O24 -50.1(7) . . . . ?
N21 C13 N19 N20 -115.7(5) . . . . ?
N21 C13 N19 C16 51.9(5) . . . . ?
C15 C16 N19 N20 121.8(4) . . . . ?
C15 C16 N19 C13 -45.9(5) . . . . ?
C13 N19 N20 O26 -6.9(6) . . . . ?
C16 N19 N20 O26 -174.3(4) . . . . ?
C13 N19 N20 O25 175.1(4) . . . . ?
C16 N19 N20 O25 7.7(6) . . . . ?
N19 C13 N21 N22 84.1(5) . . . . ?
N19 C13 N21 C14 -55.8(5) . . . . ?
C15 C14 N21 N22 -84.6(5) . . . . ?
C15 C14 N21 C13 55.3(5) . . . . ?
C13 N21 N22 O28 -167.3(4) . . . . ?
C14 N21 N22 O28 -28.4(6) . . . . ?
C13 N21 N22 O27 15.0(6) . . . . ?
C14 N21 N22 O27 153.9(4) . . . . ?
C14 C15 N23 O29 -108.2(6) . . . . ?
C16 C15 N23 O29 19.4(7) . . . . ?
N24 C15 N23 O29 133.4(5) . . . . ?
C14 C15 N23 O30 68.0(5) . . . . ?
C16 C15 N23 O30 -164.4(4) . . . . ?
N24 C15 N23 O30 -50.5(5) . . . . ?
C14 C15 N24 O31 24.6(6) . . . . ?
C16 C15 N24 O31 -100.6(5) . . . . ?
N23 C15 N24 O31 141.6(5) . . . . ?
C14 C15 N24 O32 -160.5(4) . . . . ?
C16 C15 N24 O32 74.4(5) . . . . ?
N23 C15 N24 O32 -43.4(5) . . . . ?
N27 C17 N25 N26 -108.2(5) . . . . ?
N27 C17 N25 C20 51.0(5) . . . . ?
C19 C20 N25 N26 114.4(4) . . . . ?
C19 C20 N25 C17 -45.4(5) . . . . ?
C17 N25 N26 O33 170.5(4) . . . . ?
C20 N25 N26 O33 11.3(6) . . . . ?
C17 N25 N26 O34 -12.7(6) . . . . ?
C20 N25 N26 O34 -172.0(4) . . . . ?
C19 C18 N27 N28 -89.6(4) . . . . ?
C19 C18 N27 C17 53.5(5) . . . . ?
N25 C17 N27 N28 88.0(5) . . . . ?
N25 C17 N27 C18 -54.7(5) . . . . ?
C18 N27 N28 O35 152.6(4) . . . . ?
C17 N27 N28 O35 10.5(6) . . . . ?
C18 N27 N28 O36 -30.9(6) . . . . ?
C17 N27 N28 O36 -173.1(4) . . . . ?
N30 C19 N29 O38 -24.8(7) . . . . ?
C18 C19 N29 O38 91.9(7) . . . . ?
C20 C19 N29 O38 -140.8(6) . . . . ?
N30 C19 N29 O37 159.9(4) . . . . ?
C18 C19 N29 O37 -83.5(5) . . . . ?
C20 C19 N29 O37 43.8(6) . . . . ?
N29 C19 N30 O40 -74.6(6) . . . . ?
C18 C19 N30 O40 169.1(5) . . . . ?
C20 C19 N30 O40 43.7(7) . . . . ?
N29 C19 N30 O39 102.6(6) . . . . ?
C18 C19 N30 O39 -13.8(7) . . . . ?
C20 C19 N30 O39 -139.2(6) . . . . ?
C23 C24 N31 N32 94.8(5) . . . . ?
C23 C24 N31 C21 -53.4(5) . . . . ?
N33 C21 N31 N32 -94.0(5) . . . . ?
N33 C21 N31 C24 54.9(5) . . . . ?
C24 N31 N32 O42 -167.3(5) . . . . ?
C21 N31 N32 O42 -19.5(7) . . . . ?
C24 N31 N32 O41 15.2(7) . . . . ?
C21 N31 N32 O41 163.0(4) . . . . ?
N31 C21 N33 N34 98.1(5) . . . . ?
N31 C21 N33 C22 -51.3(5) . . . . ?
C23 C22 N33 N34 -102.0(6) . . . . ?
C23 C22 N33 C21 47.9(6) . . . . ?
C21 N33 N34 O43 21.0(7) . . . . ?
C22 N33 N34 O43 170.1(5) . . . . ?
C21 N33 N34 O44 -166.0(5) . . . . ?
C22 N33 N34 O44 -16.9(7) . . . . ?
N36 C23 N35 O45 -164.0(5) . . . . ?
C22 C23 N35 O45 -47.9(6) . . . . ?
C24 C23 N35 O45 78.7(5) . . . . ?
N36 C23 N35 O46 29.5(7) . . . . ?
C22 C23 N35 O46 145.7(6) . . . . ?
C24 C23 N35 O46 -87.8(6) . . . . ?
C22 C23 N36 O48 -49.5(9) . . . . ?
N35 C23 N36 O48 69.2(8) . . . . ?
C24 C23 N36 O48 -174.4(8) . . . . ?
C22 C23 N36 O47 135.5(7) . . . . ?
N35 C23 N36 O47 -105.8(7) . . . . ?
C24 C23 N36 O47 10.6(8) . . . . ?

_refine_diff_density_max         0.864
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.090

