# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_DMA_hydoughnut-1
_database_code_depnum_ccdc_archive 'CCDC 1054097'
_audit_update_record             
;
2015-03-16 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;
_audit_creation_date             2015-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C64 H32 O64 V16, 4(Cl), 3(C2 H8 N), 6(C3 H7 N O), 9(O2.5), 2(C H4 N0.5 O0.13)'
_chemical_formula_sum            'C90 H106 Cl4 N10 O92.75 V16'
_chemical_formula_weight         3768.68
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/a 1'
_space_group_name_Hall           '-P 2yab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   21.2958(6)
_cell_length_b                   21.3300(6)
_cell_length_c                   21.9581(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.8678(13)
_cell_angle_gamma                90
_cell_volume                     9594.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.04
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.586
_shelx_estimated_absorpt_T_min   0.522
_exptl_absorpt_coefficient_mu    7.485
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.4866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1346 before and 0.0861 after correction.
The Ratio of minimum to maximum transmission is 0.6460.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3788
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1167
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            83383
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.668
_diffrn_reflns_theta_max         66.668
_diffrn_reflns_theta_min         2.944
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9906
_reflns_number_total             16852
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         16852
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.0885
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1555P)²+24.5321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2376
_refine_ls_wR_factor_ref         0.2886
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups, All N(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-C42
 1.31 with sigma of 0.02
 N3_$1-C38_$1
 1.31 with sigma of 0.02
 N2-C35
 1.31 with sigma of 0.02
 N5-C45
 1.31 with sigma of 0.02
 N6B-C1C
 1.31 with sigma of 0.02
 N6A-C47A = N6A-C48A
 1.47 with sigma of 0.02
 N7BB-C1A
 1.47 with sigma of 0.01
 N0AA-C4AA
 1.31 with sigma of 0.02
 N8-C76
 1.32 with sigma of 0.02
 O33-C35
 1.24 with sigma of 0.02
 O38-C45
 1.24 with sigma of 0.02
 O9AA-C1C
 1.24 with sigma of 0.02
 O85-C4AA
 1.24 with sigma of 0.02
 O77-C76
 1.23 with sigma of 0.02
 N8-O77
 2.26 with sigma of 0.02
 O35-C42
 1.24 with sigma of 0.02
 N2-C37 = N2-C36
 1.47 with sigma of 0.02
 H36A-H37A
 -2.2 with sigma of 0.02
 N4-C41 = N4-C43
 1.45 with sigma of 0.02
 H41A-H43A
 -2.2 with sigma of 0.02
 N8-C77 = N8-C78
 1.45 with sigma of 0.02
 C77-C78
 2.47 with sigma of 0.02
 C78-C76
 2.41 with sigma of 0.02
 C76-C77
 2.41 with sigma of 0.02
 H77A-H78A
 -2.2 with sigma of 0.02
 N6B-C47B = N6B-C48B
 1.47 with sigma of 0.02
 H48A-H47A
 -2.2 with sigma of 0.02
 H47C-H19
 -2.2 with sigma of 0.02
 N5-C44 = N5-C46
 1.45 with sigma of 0.02
 H46A-H44A
 -2.2 with sigma of 0.02
 N3_$1-C39_$1 = N3_$1-C40_$1
 1.45 with sigma of 0.02
 H40B-H39B
 -2.2 with sigma of 0.02
 N7BB-C1A = N7BB-C1D = N0AA-C3 = N0AA-C6
 1.47 with sigma of 0.01
 H3A-H6A
 -2.2 with sigma of 0.02
 C47A-C48A
 2.47 with sigma of 0.04
 C1A-C1D
 2.47 with sigma of 0.04
 O33-N2
 2.26 with sigma of 0.04
 O38-N5
 2.26 with sigma of 0.04
 N6B-O9AA
 2.26 with sigma of 0.04
 N0AA-O85
 2.26 with sigma of 0.04
 O35-N4
 2.26 with sigma of 0.04
 O34-N3
 2.26 with sigma of 0.04
 C36-C37
 2.47 with sigma of 0.04
 C35-C37
 2.41 with sigma of 0.04
 C35-C36
 2.41 with sigma of 0.04
 C42-C41
 2.41 with sigma of 0.04
 C41-C43
 2.47 with sigma of 0.04
 C43-C42
 2.41 with sigma of 0.04
 C48B-C47B
 2.47 with sigma of 0.04
 C1C-C47B
 2.41 with sigma of 0.04
 C1C-C48B
 2.41 with sigma of 0.04
 C47B-C48B
 2.5 with sigma of 0.04
 C46-C44
 2.47 with sigma of 0.04
 C46-C45
 2.41 with sigma of 0.04
 C45-C44
 2.41 with sigma of 0.04
 C40-C38
 2.41 with sigma of 0.04
 C38-C39
 2.41 with sigma of 0.04
 C39-C40
 2.47 with sigma of 0.04
 C3-C4AA
 2.41 with sigma of 0.04
 C4AA-C6
 2.41 with sigma of 0.04
 C3-C6
 2.5 with sigma of 0.04
3. Restrained planarity
 C36, C37, N2, C35, O33
 with sigma of 0.1
 C41, N4, C42, C43, O35
 with sigma of 0.1
 O77, C76, N8, C77, C78
 with sigma of 0.1
 O9AA, C1C, N6B, C48B, C47B
 with sigma of 0.1
 O38, C45, N5, C44, C46
 with sigma of 0.1
 C39, N3, C38, O34, C40
 with sigma of 0.1
 O85, C4AA, N0AA, C3, C6
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N2 \\sim C35: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C1C \\sim N6B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C47A \\sim N6A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C48A \\sim N6A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
N0AA \\sim C4AA: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C1C \\sim O9AA: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
O85: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C43 \\sim N4 \\sim C42 \\sim O35 \\sim C41: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
N0AA \\sim C6: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
5. Others
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(N4)=Sof(O35)=Sof(C42)=Sof(H42)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=1-FVAR(1)
 Sof(O34)=Sof(N3)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(1)
 Fixed Sof: H1AA(0.5) H1AB(0.5) H1BC(0.25) H1BD(0.25) H1CE(0.25) H1CF(0.25)
 C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C34(0.5) H34A(0.5) H34B(0.5) H34C(0.5)
 C35(0.5) H35(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) O33(0.5) C37(0.5)
 H37A(0.5) H37B(0.5) H37C(0.5) N2(0.5) O36(0.5) O37(0.5) C44(0.5) H44A(0.5)
 H44B(0.5) H44C(0.5) O38(0.5) N5(0.5) C45(0.5) H45(0.5) C46(0.5) H46A(0.5)
 H46B(0.5) H46C(0.5) C47B(0.5) H47A(0.5) H47B(0.5) H47C(0.5) N6B(0.5) C48B(0.5)
 H48A(0.5) H48B(0.5) H48C(0.5) N7BB(0.5) H7BA(0.5) H7BB(0.5) C1A(0.5) H1AC(0.5)
 H1AD(0.5) H1AE(0.5) O39(0.5) C21(0.25) H21A(0.25) H21B(0.25) H21C(0.25)
 C33(0.25) H33A(0.25) H33B(0.25) H33C(0.25) O42(0.5) O43(0.5) O41(0.25)
 O44(0.25) O48(0.25) C78(0.25) H78A(0.25) H78B(0.25) H78C(0.25) O12(0.25)
 O16(0.25) O47(0.25) O54(0.25) O7AA(0.25) O3(0.25) O55(0.25) O53(0.5) N8(0.25)
 C52(0.25) H52A(0.25) H52B(0.25) H52C(0.25) O51(0.25) O49(0.125) O56(0.25)
 O13(0.25) O19(0.25) O58(0.25) O59(0.25) O57(0.25) O60(0.25) O9AA(0.5)
 O61(0.25) O63(0.5) O64(0.25) O65(0.125) O66(0.125) O67(0.25) O70(0.125)
 O69(0.125) O68(0.25) O71(0.125) C74(0.25) H74A(0.25) H74B(0.25) H74C(0.25)
 C77(0.25) H77A(0.25) H77B(0.25) H77C(0.25) O79(0.125) O83(0.125) O81(0.125)
 O84(0.125) O11(0.125) O77(0.25) O80(0.125) O82(0.25) O20(0.125) O85(0.25)
 C76(0.25) H76(0.25) O2(0.125) O5(0.125) O88(0.125) O89(0.125) C1C(0.5)
 H1C(0.5) N6A(0.5) H6AA(0.5) H6AB(0.5) C47A(0.5) H47D(0.5) H47E(0.5) H47F(0.5)
 C48A(0.5) H48D(0.5) H48E(0.5) H48F(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) H1DC(0.5)
 N0AA(0.25) C3(0.25) H3A(0.25) H3B(0.25) H3C(0.25) C6(0.25) H6A(0.25) H6B(0.25)
 H6C(0.25) C4AA(0.25) H4AA(0.25)
6.a Riding coordinates:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C78(H78A,H78B,H78C), C77(H77A,H77B,H77C), C3(H3A,H3B,H3C), C6(H6A,H6B,
 H6C)
6.b Secondary CH2 refined with riding coordinates:
 N1(H1AA,H1AB), N1(H1BC,H1BD), N1(H1CE,H1CF), N7BB(H7BA,H7BB), N6A(H6AA,H6AB)
6.c Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C34(H34A,H34B,H34C), C1A(H1AC,H1AD,H1AE), C21(H21A,H21B,
 H21C), C33(H33A,H33B,H33C), C52(H52A,H52B,H52C), C74(H74A,H74B,H74C),
 C47A(H47D,H47E,H47F), C48A(H48D,H48E,H48F), C1D(H1DA,H1DB,H1DC)
6.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C12(H12), C13(H13), C16(H16), C17(H17), C19(H19), C20(H20), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
  C35(H35), C38(H38), C42(H42), C45(H45), C76(H76), C1C(H1C), C4AA(H4AA)
6.e Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,
 H43C), C47B(H47A,H47B,H47C), C48B(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
V1 V 0.31441(6) 0.92395(6) -0.37816(6) 0.0409(3) Uani 1 1 d . . . . .
V2 V 0.46853(6) 0.92226(6) -0.37545(6) 0.0389(3) Uani 1 1 d . . . . .
V3 V 0.17567(6) 1.17855(6) 0.00048(6) 0.0411(3) Uani 1 1 d . . . . .
V4 V 0.47072(6) 1.07569(6) -0.37840(6) 0.0401(3) Uani 1 1 d . . . . .
V5 V 0.68194(6) 0.92238(6) 0.37571(6) 0.0401(3) Uani 1 1 d . . . . .
V6 V 0.66808(7) 0.66987(6) -0.00028(6) 0.0433(3) Uani 1 1 d . . . . .
V7 V 0.77769(6) 0.74476(6) 0.10841(6) 0.0403(3) Uani 1 1 d . . . . .
V8 V 0.28430(7) 1.25513(6) 0.10931(6) 0.0401(3) Uani 1 1 d . . . . .
Cl1 Cl 0.69043(9) 0.80195(8) -0.00006(8) 0.0421(4) Uani 1 1 d . . . . .
Cl2 Cl 0.41454(8) 1.00004(8) -0.29811(8) 0.0390(4) Uani 1 1 d . . . . .
O1 O 0.6193(3) 0.6990(2) 0.0621(2) 0.0439(12) Uani 1 1 d . . . . .
O4AA O 0.2193(2) 1.1643(2) -0.1358(2) 0.0418(11) Uani 1 1 d . . . . .
O5AA O 0.1874(2) 1.1107(2) -0.0609(2) 0.0420(11) Uani 1 1 d . . . . .
O4 O 0.2719(2) 0.9477(2) -0.3092(2) 0.0400(11) Uani 1 1 d . . . . .
O0BA O 0.1652(2) 1.2342(2) -0.0634(2) 0.0437(12) Uani 1 1 d . . . . .
O6 O 0.2965(2) 1.1641(2) 0.1369(2) 0.0401(11) Uani 1 1 d . . . . .
O7 O 0.4482(2) 0.9484(2) 0.3094(2) 0.0394(11) Uani 1 1 d . . . . .
O8 O 0.5837(3) 0.6991(2) -0.0619(2) 0.0445(12) Uani 1 1 d . . . . .
O9 O 0.6364(2) 0.8613(2) 0.3057(2) 0.0391(11) Uani 1 1 d . . . . .
O10 O 0.2221(3) 1.1111(2) 0.0615(2) 0.0432(12) Uani 1 1 d . . . . .
O6AA O 0.4625(2) 0.8619(2) -0.3048(2) 0.0400(11) Uani 1 1 d . . . . .
O0AA O 0.2939(3) 1.3230(2) 0.0650(2) 0.0433(12) Uani 1 1 d . . . . .
O1BA O 0.5316(2) 0.8617(2) 0.3091(2) 0.0416(11) Uani 1 1 d . . . . .
O14 O 0.3557(2) 0.8613(2) -0.3094(2) 0.0426(12) Uani 1 1 d . . . . .
O15 O 0.6169(3) 0.7516(2) -0.1372(2) 0.0434(12) Uani 1 1 d . . . . .
O1AA O 0.7423(3) 0.6769(2) 0.0635(2) 0.0465(13) Uani 1 1 d . . . . .
C1 C 0.6384(4) 0.7312(3) 0.1126(3) 0.0404(17) Uani 1 1 d . . . . .
O17 O 0.6949(3) 0.7511(2) 0.1367(2) 0.0431(12) Uani 1 1 d . . . . .
O18 O 0.2761(2) 1.0541(2) -0.3057(2) 0.0403(11) Uani 1 1 d . . . . .
C2 C 0.5734(4) 0.7307(4) -0.1130(3) 0.0442(18) Uani 1 1 d . . . . .
C2AA C 0.2051(4) 1.1148(3) -0.1105(3) 0.0382(16) Uani 1 1 d . . . . .
O3AA O 0.4735(3) 0.9979(2) -0.4112(2) 0.0426(11) Uani 1 1 d . . . . .
O8AA O 0.2021(3) 1.2339(2) 0.0648(2) 0.0458(12) Uani 1 1 d . . . . .
O21 O 0.4502(2) 1.0538(2) 0.3062(2) 0.0382(11) Uani 1 1 d . . . . .
O22 O 0.2732(3) 1.2848(2) 0.1730(3) 0.0483(13) Uani 1 1 d . . . . .
O23 O 0.3822(3) 0.9089(2) -0.4113(2) 0.0446(12) Uani 1 1 d . . . . .
C4 C 0.2639(3) 1.0007(3) -0.2866(3) 0.0380(15) Uani 1 1 d . . . . .
C5 C 0.2693(4) 1.1145(3) 0.1114(3) 0.0397(16) Uani 1 1 d . . . . .
O24 O 0.6158(3) 0.9089(2) 0.4118(2) 0.0443(12) Uani 1 1 d . . . . .
C3AA C 0.4275(4) 1.0013(3) 0.2863(3) 0.0369(15) Uani 1 1 d . . . . .
O25 O 0.7071(3) 0.9986(2) 0.4118(2) 0.0448(12) Uani 1 1 d . . . . .
O26 O 0.5026(3) 0.8760(2) -0.4141(2) 0.0482(13) Uani 1 1 d . . . . .
O27 O 0.1019(3) 1.1640(3) 0.0007(3) 0.0518(13) Uani 1 1 d . . . . .
C7 C 0.5600(4) 0.8012(4) 0.2315(4) 0.0444(17) Uani 1 1 d . . . . .
O28 O 0.2570(3) 0.8804(3) -0.4205(2) 0.0497(13) Uani 1 1 d . . . . .
O29 O 0.6523(3) 0.5961(2) -0.0005(3) 0.0576(15) Uani 1 1 d . . . . .
C8 C 0.4136(4) 0.8448(3) -0.2871(3) 0.0383(16) Uani 1 1 d . . . . .
O30 O 0.7380(3) 0.8766(3) 0.4147(3) 0.0500(13) Uani 1 1 d . . . . .
C9 C 0.3453(4) 1.0560(3) 0.1996(3) 0.0401(16) Uani 1 1 d . . . . .
H9 H 0.3621 1.0948 0.2183 0.048 Uiso 1 1 calc R . . . .
O31 O 0.8244(3) 0.7151(3) 0.1716(3) 0.0511(13) Uani 1 1 d . . . . .
O32 O 0.5044(3) 1.1192(3) -0.4202(2) 0.0501(13) Uani 1 1 d . . . . .
C10 C 0.5780(3) 0.8449(3) 0.2870(3) 0.0377(16) Uani 1 1 d . . . . .
C1AA C 0.4273(4) 0.8002(4) -0.2321(4) 0.0416(17) Uani 1 1 d . . . . .
C12 C 0.2315(4) 1.0556(3) -0.1988(3) 0.0397(16) Uani 1 1 d . . . . .
H12 H 0.2405 1.0944 -0.2160 0.048 Uiso 1 1 calc R . . . .
C13 C 0.4916(4) 0.7838(3) -0.2008(3) 0.0410(17) Uani 1 1 d . . . . .
H13 H 0.5265 0.7992 -0.2158 0.049 Uiso 1 1 calc R . . . .
C14 C 0.5051(4) 0.7448(4) -0.1471(4) 0.0465(19) Uani 1 1 d . . . . .
C15 C 0.3700(4) 1.0004(3) 0.2277(3) 0.0416(16) Uani 1 1 d . . . . .
C16 C 0.4534(5) 0.7211(5) -0.1272(4) 0.064(3) Uani 1 1 d . . . . .
H16 H 0.4619 0.6935 -0.0920 0.076 Uiso 1 1 calc R . . . .
C17 C 0.5247(4) 0.7239(5) 0.1256(4) 0.066(3) Uani 1 1 d . . . . .
H17 H 0.5129 0.6965 0.0903 0.079 Uiso 1 1 calc R . . . .
C18 C 0.5883(4) 0.7460(4) 0.1464(4) 0.0435(18) Uani 1 1 d . . . . .
C19 C 0.6057(4) 0.7839(3) 0.2008(4) 0.0410(16) Uani 1 1 d . . . . .
H19 H 0.6495 0.7977 0.2166 0.049 Uiso 1 1 calc DR . . . .
C20 C 0.2272(6) 0.9441(4) -0.2028(5) 0.066(3) Uani 1 1 d . . . . .
H20 H 0.2334 0.9058 -0.2225 0.079 Uiso 1 1 calc R . . . .
C0AA C 0.2115(4) 1.0546(3) -0.1437(3) 0.0434(17) Uani 1 1 d . . . . .
C22 C 0.2954(4) 1.0549(3) 0.1434(4) 0.0428(17) Uani 1 1 d . . . . .
C23 C 0.3766(4) 0.7767(5) -0.2104(4) 0.065(3) Uani 1 1 d . . . . .
H23 H 0.3328 0.7877 -0.2313 0.077 Uiso 1 1 calc R . . . .
C24 C 0.3902(4) 0.7367(6) -0.1575(5) 0.081(4) Uani 1 1 d . . . . .
H24 H 0.3554 0.7206 -0.1427 0.097 Uiso 1 1 calc R . . . .
C25 C 0.1991(6) 0.9983(4) -0.1188(5) 0.070(3) Uani 1 1 d . . . . .
H25 H 0.1853 0.9975 -0.0811 0.083 Uiso 1 1 calc R . . . .
C26 C 0.4790(4) 0.7411(6) 0.1556(5) 0.084(4) Uani 1 1 d . . . . .
H26 H 0.4354 0.7266 0.1398 0.101 Uiso 1 1 calc R . . . .
C27 C 0.4953(4) 0.7796(5) 0.2086(5) 0.066(3) Uani 1 1 d . . . . .
H27 H 0.4633 0.7911 0.2293 0.079 Uiso 1 1 calc R . . . .
C28 C 0.3451(5) 0.9435(4) 0.2006(5) 0.070(3) Uani 1 1 d . . . . .
H28 H 0.3623 0.9051 0.2201 0.084 Uiso 1 1 calc R . . . .
C29 C 0.2707(6) 0.9984(4) 0.1158(5) 0.070(3) Uani 1 1 d . . . . .
H29 H 0.2372 0.9979 0.0770 0.084 Uiso 1 1 calc R . . . .
C30 C 0.2385(4) 0.9996(3) -0.2288(4) 0.0441(17) Uani 1 1 d . . . . .
C31 C 0.2951(6) 0.9432(4) 0.1449(5) 0.083(4) Uani 1 1 d . . . . .
H31 H 0.2775 0.9044 0.1268 0.100 Uiso 1 1 calc R . . . .
C32 C 0.2068(7) 0.9427(4) -0.1484(5) 0.087(4) Uani 1 1 d . . . . .
H32 H 0.1981 0.9037 -0.1314 0.105 Uiso 1 1 calc R . . . .
N1 N 0.3504(5) 1.0010(4) 0.4741(4) 0.074(2) Uiso 1 1 d . . . . .
H1AA H 0.3696 0.9969 0.5163 0.089 Uiso 0.5 1 calc R . P A 1
H1AB H 0.3120 1.0215 0.4699 0.089 Uiso 0.5 1 calc R . P A 1
H1BC H 0.3740 1.0062 0.5151 0.089 Uiso 0.25 1 calc R . P B 2
H1BD H 0.3096 0.9886 0.4745 0.089 Uiso 0.25 1 calc R . P B 2
H1CE H 0.3660 1.0070 0.5166 0.089 Uiso 0.25 1 calc R . P C 3
H1CF H 0.3346 0.9611 0.4691 0.089 Uiso 0.25 1 calc R . P C 3
C11 C 0.3937(11) 1.0435(11) 0.4475(11) 0.077(6) Uiso 0.5 1 d . . P D 1
H11A H 0.3994 1.0837 0.4699 0.115 Uiso 0.5 1 calc R . P D 1
H11B H 0.4364 1.0236 0.4531 0.115 Uiso 0.5 1 calc R . P D 1
H11C H 0.3733 1.0506 0.4023 0.115 Uiso 0.5 1 calc R . P D 1
C34 C 0.3347(14) 0.9379(12) 0.4481(13) 0.099(8) Uiso 0.5 1 d . . P D 1
H34A H 0.3066 0.9168 0.4702 0.149 Uiso 0.5 1 calc R . P D 1
H34B H 0.3120 0.9408 0.4029 0.149 Uiso 0.5 1 calc R . P D 1
H34C H 0.3751 0.9139 0.4536 0.149 Uiso 0.5 1 calc R . P D 1
C35 C 0.1956(17) 0.9916(15) 0.2500(16) 0.166(16) Uiso 0.5 1 d D U P E 1
H35 H 0.1697 1.0237 0.2254 0.199 Uiso 0.5 1 calc R . P E 1
C36 C 0.1315(15) 0.9263(15) 0.1649(14) 0.143(13) Uiso 0.5 1 d D . P E 1
H36A H 0.0966 0.8998 0.1721 0.214 Uiso 0.5 1 d DR . P E 1
H36B H 0.1516 0.9054 0.1352 0.214 Uiso 0.5 1 d R . P E 1
H36C H 0.1131 0.9666 0.1471 0.214 Uiso 0.5 1 d R . P E 1
O33 O 0.2339(16) 1.0126(14) 0.2971(16) 0.207(14) Uiso 0.5 1 d D . P E 1
C37 C 0.2073(17) 0.8751(15) 0.2460(16) 0.163(15) Uiso 0.5 1 d D . P E 1
H37A H 0.1723 0.8486 0.2528 0.245 Uiso 0.5 1 d DR . P E 1
H37B H 0.2418 0.8793 0.2857 0.245 Uiso 0.5 1 d R . P E 1
H37C H 0.2254 0.8559 0.2139 0.245 Uiso 0.5 1 d R . P E 1
N2 N 0.1809(13) 0.9370(14) 0.2245(13) 0.233(18) Uiso 0.5 1 d D U P E 1
O34 O 0.3926(11) 0.9265(10) -0.1009(11) 0.096(7) Uiso 0.386(11) 1 d D . P F 1
N3 N 0.3876(10) 1.0339(9) -0.1002(11) 0.094(8) Uiso 0.386(11) 1 d D . P F 1
C38 C 0.3872(14) 0.9787(11) -0.1282(14) 0.087(9) Uiso 0.386(11) 1 d D . P F 1
H38 H 0.3825 0.9787 -0.1725 0.104 Uiso 0.386(11) 1 calc R . P F 1
C39 C 0.3855(16) 1.0919(12) -0.1339(15) 0.101(11) Uiso 0.386(11) 1 d D . P F 1
H39A H 0.3747 1.0834 -0.1795 0.152 Uiso 0.386(11) 1 calc GR . P F 1
H39B H 0.4281 1.1125 -0.1203 0.152 Uiso 0.386(11) 1 calc DGR . P F 1
H39C H 0.3521 1.1193 -0.1251 0.152 Uiso 0.386(11) 1 calc GR . P F 1
C40 C 0.393(2) 1.041(2) -0.0326(13) 0.158(19) Uiso 0.386(11) 1 d D . P F 1
H40A H 0.3548 1.0219 -0.0231 0.236 Uiso 0.386(11) 1 calc GR . P F 1
H40B H 0.3947 1.0857 -0.0218 0.236 Uiso 0.386(11) 1 calc DGR . P F 1
H40C H 0.4327 1.0202 -0.0078 0.236 Uiso 0.386(11) 1 calc GR . P F 1
C41 C 0.4557(11) 0.9248(9) 0.1001(11) 0.108(7) Uiso 0.614(11) 1 d D U P F 2
H41A H 0.4779 0.8942 0.1320 0.162 Uiso 0.614(11) 1 calc DGR . P F 2
H41B H 0.4615 0.9132 0.0588 0.162 Uiso 0.614(11) 1 calc GR . P F 2
H41C H 0.4090 0.9254 0.0975 0.162 Uiso 0.614(11) 1 calc GR . P F 2
N4 N 0.4820(17) 0.9838(11) 0.1170(11) 0.248(15) Uiso 0.614(11) 1 d D U P F 2
O35 O 0.4704(17) 1.0873(13) 0.1312(15) 0.267(16) Uiso 0.614(11) 1 d D U P F 2
C42 C 0.4490(18) 1.0357(13) 0.1094(16) 0.209(15) Uiso 0.614(11) 1 d D U P F 2
H42 H 0.4048 1.0340 0.0849 0.251 Uiso 0.614(11) 1 calc R . P F 2
C43 C 0.5520(17) 0.986(2) 0.135(3) 0.29(3) Uiso 0.614(11) 1 d D U P F 2
H43A H 0.5690 0.9532 0.1671 0.434 Uiso 0.614(11) 1 calc DGR . P F 2
H43B H 0.5669 1.0269 0.1530 0.434 Uiso 0.614(11) 1 calc GR . P F 2
H43C H 0.5679 0.9780 0.0980 0.434 Uiso 0.614(11) 1 calc GR . P F 2
O36 O 0.335(2) 0.883(2) -0.031(2) 0.215(15) Uiso 0.5 1 d . . P G 3
O37 O 0.3763(14) 0.8445(12) -0.0216(14) 0.140(8) Uiso 0.5 1 d . . P G 3
C44 C 0.0653(11) 0.8655(11) -0.2428(11) 0.090(7) Uiso 0.5 1 d D . P H 1
H44A H 0.0489 0.8238 -0.2582 0.135 Uiso 0.5 1 d DR . P H 1
H44B H 0.1052 0.8611 -0.2079 0.135 Uiso 0.5 1 d R . P H 1
H44C H 0.0749 0.8894 -0.2773 0.135 Uiso 0.5 1 d R . P H 1
O38 O -0.0033(17) 0.9502(15) -0.1360(16) 0.226(15) Uiso 0.5 1 d D . P H 1
N5 N 0.0164(13) 0.8981(11) -0.2207(12) 0.161(12) Uiso 0.5 1 d D . P H 1
C45 C 0.0331(16) 0.9242(12) -0.1645(13) 0.147(13) Uiso 0.5 1 d D . P H 1
H45 H 0.0783 0.9232 -0.1427 0.176 Uiso 0.5 1 calc R . P H 1
C46 C -0.0513(14) 0.891(2) -0.2614(18) 0.20(2) Uiso 0.5 1 d D . P H 1
H46A H -0.0571 0.9163 -0.2998 0.299 Uiso 0.5 1 d DR . P H 1
H46B H -0.0819 0.9053 -0.2381 0.299 Uiso 0.5 1 d R . P H 1
H46C H -0.0597 0.8469 -0.2730 0.299 Uiso 0.5 1 d R . P H 1
C47B C 0.2908(11) 0.7038(9) 0.2972(10) 0.082(6) Uiso 0.5 1 d D . P I 1
H47A H 0.3313 0.6797 0.3047 0.123 Uiso 0.5 1 calc DGR . P I 1
H47B H 0.2733 0.7117 0.2517 0.123 Uiso 0.5 1 calc GR . P I 1
H47C H 0.2588 0.6801 0.3126 0.123 Uiso 0.5 1 calc DGR . P I 1
N6B N 0.3037(10) 0.7618(9) 0.3299(9) 0.097(6) Uiso 0.5 1 d D U P I 1
C48B C 0.3568(11) 0.8038(10) 0.3296(13) 0.087(7) Uiso 0.5 1 d D . P I 1
H48A H 0.3931 0.7798 0.3217 0.131 Uiso 0.5 1 calc DGR . P I 1
H48B H 0.3715 0.8249 0.3707 0.131 Uiso 0.5 1 calc GR . P I 1
H48C H 0.3419 0.8352 0.2962 0.131 Uiso 0.5 1 calc GR . P I 1
N7BB N 0.1728(11) 0.7236(7) -0.3310(12) 0.104(7) Uiso 0.5 1 d D . P J 2
H7BA H 0.1643 0.7095 -0.3715 0.124 Uiso 0.5 1 calc R . P J 2
H7BB H 0.2089 0.7030 -0.3078 0.124 Uiso 0.5 1 calc R . P J 2
C1A C 0.1887(8) 0.7904(7) -0.3307(8) 0.049(4) Uiso 0.5 1 d D . P J 2
H1AC H 0.2261 0.7963 -0.3481 0.074 Uiso 0.5 1 calc R . P J 2
H1AD H 0.1510 0.8134 -0.3567 0.074 Uiso 0.5 1 calc R . P J 2
H1AE H 0.1996 0.8063 -0.2872 0.074 Uiso 0.5 1 calc R . P J 2
O39 O 0.0263(13) 0.9916(15) 0.0017(15) 0.139(9) Uiso 0.5 1 d . . P K 2
C21 C 0.3807(19) 0.9494(18) 0.4464(18) 0.060(9) Uiso 0.25 1 d . . P D 2
H21A H 0.3817 0.9111 0.4714 0.090 Uiso 0.25 1 calc R . P D 2
H21B H 0.3550 0.9419 0.4027 0.090 Uiso 0.25 1 calc R . P D 2
H21C H 0.4254 0.9612 0.4470 0.090 Uiso 0.25 1 calc R . P D 2
C33 C 0.287(2) 1.046(2) 0.452(2) 0.081(12) Uiso 0.25 1 d . . P D 3
H33A H 0.2559 1.0353 0.4769 0.122 Uiso 0.25 1 calc R . P D 3
H33B H 0.2998 1.0897 0.4595 0.122 Uiso 0.25 1 calc R . P D 3
H33C H 0.2653 1.0392 0.4071 0.122 Uiso 0.25 1 calc R . P D 3
O42 O 0.3559(15) 0.8720(14) 0.0183(14) 0.145(9) Uiso 0.5 1 d . . P G 3
O43 O 0.4433(10) 0.8189(9) 0.0004(9) 0.111(6) Uiso 0.5 1 d . . P G 3
O41 O 0.320(3) 0.936(4) -0.002(3) 0.21(3) Uiso 0.25 1 d . . P G 3
O44 O 0.400(2) 0.742(2) -0.406(2) 0.115(12) Uiso 0.25 1 d . . P L 2
O48 O 0.435(3) 1.264(2) -0.406(3) 0.136(17) Uiso 0.25 1 d . . P M 2
C78 C 0.448(2) 0.723(2) -0.3982(19) 0.12(2) Uiso 0.25 1 d D . P N 1
H78A H 0.4710 0.6831 -0.3944 0.182 Uiso 0.25 1 d DR . P N 1
H78B H 0.4263 0.7270 -0.3644 0.182 Uiso 0.25 1 d R . P N 1
H78C H 0.4794 0.7576 -0.3947 0.182 Uiso 0.25 1 d R . P N 1
O12 O 0.006(3) 0.949(3) 0.007(3) 0.131(17) Uiso 0.25 1 d . . P K 2
O16 O 0.069(3) 1.027(2) 0.001(3) 0.126(15) Uiso 0.25 1 d . . P K 2
O47 O 0.331(5) 0.724(5) -0.422(5) 0.29(5) Uiso 0.25 1 d . . P L 2
O54 O 0.862(4) 0.999(4) 0.467(5) 0.19(3) Uiso 0.25 1 d . . P O 2
O7AA O 0.371(2) 1.222(2) -0.475(2) 0.119(13) Uiso 0.25 1 d . . P M 2
O3 O 0.400(3) 1.264(2) -0.461(2) 0.125(14) Uiso 0.25 1 d . . P M 2
O55 O 0.844(3) 0.998(2) 0.492(3) 0.123(16) Uiso 0.25 1 d . . P O 2
O53 O 0.2372(14) 1.0754(12) 0.4194(13) 0.155(9) Uiso 0.5 1 d . . P P 4
N8 N 0.4009(17) 0.7269(15) -0.4592(15) 0.088(12) Uiso 0.25 1 d D . P N 1
C52 C 0.4031(14) 1.0002(14) 0.4523(13) 0.038(6) Uiso 0.25 1 d . . P D 3
H52A H 0.4335 0.9680 0.4747 0.057 Uiso 0.25 1 calc R . P D 3
H52B H 0.3899 0.9908 0.4069 0.057 Uiso 0.25 1 calc R . P D 3
H52C H 0.4245 1.0413 0.4592 0.057 Uiso 0.25 1 calc R . P D 3
O51 O 0.537(4) 1.044(4) 0.124(3) 0.21(3) Uiso 0.25 1 d . . P Q 3
O49 O 0.355(5) 0.762(5) -0.462(5) 0.13(3) Uiso 0.125 1 d . . P L 2
O56 O 0.494(4) 0.582(4) 0.283(4) 0.22(3) Uiso 0.25 1 d . . P R 3
O13 O 0.083(3) 0.719(2) -0.488(3) 0.154(18) Uiso 0.25 1 d . . P S 2
O19 O 0.391(3) 1.256(3) -0.413(3) 0.138(17) Uiso 0.25 1 d . . P M 2
O58 O 0.573(3) 0.615(3) 0.277(3) 0.19(2) Uiso 0.25 1 d . . P T 3
O59 O 0.468(3) 0.581(3) 0.191(3) 0.19(2) Uiso 0.25 1 d . . P R 3
O57 O 0.430(3) 0.640(2) 0.250(2) 0.150(17) Uiso 0.25 1 d . . P R 3
O60 O 0.447(3) 0.531(3) 0.293(3) 0.19(2) Uiso 0.25 1 d . . P R 3
O9AA O 0.249(2) 0.822(2) 0.390(2) 0.39(3) Uiso 0.5 1 d D U P I 1
O61 O 0.428(2) 1.049(2) 0.030(2) 0.134(15) Uiso 0.25 1 d . . P U 3
O63 O 0.874(2) 1.0013(18) 0.425(2) 0.24(2) Uiso 0.5 1 d . . P O 2
O64 O 0.3920(15) 0.8418(14) 0.0263(15) 0.072(7) Uiso 0.25 1 d . . P G 3
O65 O 0.022(3) 0.936(3) 0.042(3) 0.083(18) Uiso 0.125 1 d . . P K 2
O66 O 0.007(4) 0.940(4) -0.038(4) 0.11(2) Uiso 0.125 1 d . . P K 2
O67 O 0.338(3) 1.202(3) -0.535(3) 0.17(2) Uiso 0.25 1 d . . P M 2
O70 O 0.369(4) 0.723(3) -0.450(3) 0.079(17) Uiso 0.125 1 d . . P L 2
O69 O 0.531(4) 0.652(4) -0.416(4) 0.11(2) Uiso 0.125 1 d . . P V 2
O68 O 0.343(6) 1.275(5) -0.450(5) 0.30(5) Uiso 0.25 1 d . . P M 2
O71 O 0.452(4) 0.651(4) -0.574(4) 0.12(2) Uiso 0.125 1 d . . P W 2
C74 C 0.344(3) 1.065(2) 0.441(3) 0.098(15) Uiso 0.25 1 d . . P D 2
H74A H 0.3239 1.0952 0.4636 0.147 Uiso 0.25 1 calc R . P D 2
H74B H 0.3881 1.0805 0.4416 0.147 Uiso 0.25 1 calc R . P D 2
H74C H 0.3178 1.0612 0.3972 0.147 Uiso 0.25 1 calc R . P D 2
C77 C 0.365(4) 0.6702(19) -0.484(3) 0.23(5) Uiso 0.25 1 d D . P N 1
H77A H 0.3220 0.6814 -0.5109 0.345 Uiso 0.25 1 d DR . P N 1
H77B H 0.3610 0.6446 -0.4484 0.345 Uiso 0.25 1 d R . P N 1
H77C H 0.3890 0.6463 -0.5090 0.345 Uiso 0.25 1 d R . P N 1
O79 O 0.515(4) 0.622(4) -0.411(4) 0.12(3) Uiso 0.125 1 d . . P V 2
O83 O 0.006(7) 1.026(7) -0.166(7) 0.19(5) Uiso 0.125 1 d . . P X 2
O81 O 0.065(4) 0.945(4) 0.130(4) 0.12(3) Uiso 0.125 1 d . . P Y 2
O84 O 0.045(7) 1.015(6) -0.054(8) 0.19(5) Uiso 0.125 1 d . . P K 2
O11 O 0.456(4) 0.590(4) 0.243(4) 0.10(2) Uiso 0.125 1 d . . P R 3
O77 O 0.338(3) 0.786(3) -0.537(2) 0.27(4) Uiso 0.25 1 d D . P N 1
O80 O 0.080(4) 1.025(4) 0.045(4) 0.11(2) Uiso 0.125 1 d . . P K 2
O82 O 0.241(3) 0.931(2) 0.429(3) 0.159(19) Uiso 0.25 1 d . . P Z 4
O20 O 0.448(5) 0.504(4) 0.242(5) 0.13(3) Uiso 0.125 1 d . . P R 3
O85 O 0.221(2) 0.6604(18) -0.307(2) 0.161(19) Uiso 0.25 1 d D U P A 1
C76 C 0.383(2) 0.7809(16) -0.4877(19) 0.097(15) Uiso 0.25 1 d D . P N 1
H76 H 0.4054 0.8178 -0.4698 0.116 Uiso 0.25 1 calc R . P N 1
O2 O 0.401(3) 1.056(3) -0.141(3) 0.069(14) Uiso 0.125 1 d . . P B 3
O5 O 0.389(4) 0.932(3) -0.154(4) 0.10(2) Uiso 0.125 1 d . . P C 3
O88 O 0.132(5) 1.060(4) 0.177(5) 0.14(3) Uiso 0.125 1 d . . P D 2
O89 O 0.181(4) 1.084(4) 0.238(4) 0.12(3) Uiso 0.125 1 d . . P D 2
C1C C 0.2584(15) 0.7772(17) 0.3577(14) 0.26(2) Uiso 0.5 1 d D U P I 1
H1C H 0.2246 0.7469 0.3510 0.306 Uiso 0.5 1 calc R . P I 1
N6A N 0.3379(15) 0.7268(15) 0.3308(18) 0.172(13) Uiso 0.5 1 d D U P E 2
H6AA H 0.3071 0.7262 0.2928 0.206 Uiso 0.5 1 calc R . P E 2
H6AB H 0.3170 0.7319 0.3615 0.206 Uiso 0.5 1 calc R . P E 2
C47A C 0.374(3) 0.6661(17) 0.341(4) 0.43(5) Uiso 0.5 1 d D U P E 2
H47D H 0.3426 0.6318 0.3392 0.639 Uiso 0.5 1 calc R . P E 2
H47E H 0.3954 0.6602 0.3072 0.639 Uiso 0.5 1 calc R . P E 2
H47F H 0.4061 0.6664 0.3820 0.639 Uiso 0.5 1 calc R . P E 2
C48A C 0.3826(15) 0.7805(13) 0.3325(16) 0.104(9) Uiso 0.5 1 d D U P E 2
H48D H 0.3575 0.8196 0.3259 0.156 Uiso 0.5 1 calc R . P E 2
H48E H 0.4152 0.7818 0.3738 0.156 Uiso 0.5 1 calc R . P E 2
H48F H 0.4045 0.7756 0.2990 0.156 Uiso 0.5 1 calc R . P E 2
C1D C 0.1188(10) 0.7067(10) -0.3069(11) 0.075(6) Uiso 0.5 1 d D . P J 2
H1DA H 0.1128 0.6611 -0.3093 0.113 Uiso 0.5 1 calc R . P J 2
H1DB H 0.1276 0.7202 -0.2627 0.113 Uiso 0.5 1 calc R . P J 2
H1DC H 0.0790 0.7273 -0.3322 0.113 Uiso 0.5 1 calc R . P J 2
N0AA N 0.1547(12) 0.7466(12) -0.3282(14) 0.062(8) Uiso 0.25 1 d D U P A 1
C3 C 0.1586(19) 0.8142(12) -0.3386(19) 0.069(10) Uiso 0.25 1 d D . P A 1
H3A H 0.1174 0.8288 -0.3673 0.103 Uiso 0.25 1 d DR . P A 1
H3B H 0.1945 0.8228 -0.3574 0.103 Uiso 0.25 1 d R . P A 1
H3C H 0.1665 0.8363 -0.2981 0.103 Uiso 0.25 1 d R . P A 1
C6 C 0.0983(13) 0.7283(15) -0.3069(15) 0.045(8) Uiso 0.25 1 d D U P A 1
H6A H 0.0659 0.7621 -0.3160 0.068 Uiso 0.25 1 d DR . P A 1
H6B H 0.1121 0.7204 -0.2612 0.068 Uiso 0.25 1 d R . P A 1
H6C H 0.0790 0.6901 -0.3291 0.068 Uiso 0.25 1 d R . P A 1
C4AA C 0.2068(17) 0.7137(19) -0.3232(19) 0.19(3) Uiso 0.25 1 d D U P A 1
H4AA H 0.2406 0.7359 -0.3345 0.232 Uiso 0.25 1 calc R . P A 1


_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
V1 O4 2.030(5) . ?
V1 O14 2.028(5) . ?
V1 O23 1.813(5) . ?
V1 O25 1.817(5) 3_675 ?
V1 O28 1.612(5) . ?
V2 O6AA 2.046(5) . ?
V2 O3AA 1.811(5) . ?
V2 O21 2.033(5) 3_675 ?
V2 O23 1.815(5) . ?
V2 O26 1.599(5) . ?
V3 O5AA 2.039(5) . ?
V3 O0BA 1.804(5) . ?
V3 O10 2.030(5) . ?
V3 O8AA 1.809(5) . ?
V3 O27 1.603(5) . ?
V4 O7 2.027(5) 3_675 ?
V4 O1BA 2.035(5) 3_675 ?
V4 O3AA 1.816(5) . ?
V4 O24 1.817(5) 3_675 ?
V4 O32 1.606(5) . ?
V5 O9 2.047(5) . ?
V5 O18 2.041(5) 3_675 ?
V5 O24 1.818(5) . ?
V5 O25 1.823(5) . ?
V5 O30 1.598(5) . ?
V6 O1 2.030(5) . ?
V6 O8 2.030(5) . ?
V6 O0AA 1.824(5) 3_675 ?
V6 O1AA 1.809(6) . ?
V6 O29 1.609(5) . ?
V7 O4AA 2.027(5) 3_675 ?
V7 O0BA 1.820(5) 3_675 ?
V7 O1AA 1.796(5) . ?
V7 O17 2.028(5) . ?
V7 O31 1.601(5) . ?
V8 O6 2.029(5) . ?
V8 O0AA 1.788(5) . ?
V8 O15 2.030(5) 3_675 ?
V8 O8AA 1.812(6) . ?
V8 O22 1.611(5) . ?
O1 C1 1.272(9) . ?
O4AA V7 2.027(5) 3_675 ?
O4AA C2AA 1.266(8) . ?
O5AA C2AA 1.248(8) . ?
O4 C4 1.264(8) . ?
O0BA V7 1.820(5) 3_675 ?
O6 C5 1.261(8) . ?
O7 V4 2.027(5) 3_675 ?
O7 C3AA 1.266(8) . ?
O8 C2 1.275(9) . ?
O9 C10 1.247(9) . ?
O10 C5 1.269(9) . ?
O6AA C8 1.262(8) . ?
O0AA V6 1.824(5) 3_675 ?
O1BA V4 2.035(5) 3_675 ?
O1BA C10 1.266(8) . ?
O14 C8 1.247(9) . ?
O15 V8 2.029(5) 3_675 ?
O15 C2 1.268(9) . ?
C1 O17 1.248(9) . ?
C1 C18 1.491(11) . ?
O18 V5 2.041(5) 3_675 ?
O18 C4 1.264(9) . ?
C2 C14 1.473(12) . ?
C2AA C0AA 1.503(10) . ?
O21 V2 2.033(5) 3_675 ?
O21 C3AA 1.248(8) . ?
C4 C30 1.511(10) . ?
C5 C22 1.487(10) . ?
O24 V4 1.817(5) 3_675 ?
C3AA C15 1.515(11) . ?
O25 V1 1.817(5) 3_675 ?
C7 C10 1.499(11) . ?
C7 C19 1.377(11) . ?
C7 C27 1.409(11) . ?
C8 C1AA 1.501(10) . ?
C9 H9 0.9500 . ?
C9 C15 1.374(10) . ?
C9 C22 1.390(11) . ?
C1AA C13 1.399(11) . ?
C1AA C23 1.387(11) . ?
C12 H12 0.9500 . ?
C12 C0AA 1.389(10) . ?
C12 C30 1.392(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.407(11) . ?
C14 C16 1.386(12) . ?
C15 C28 1.392(11) . ?
C16 H16 0.9500 . ?
C16 C24 1.370(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(11) . ?
C17 C26 1.366(13) . ?
C18 C19 1.404(11) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C30 1.364(11) . ?
C20 C32 1.378(13) . ?
C0AA C25 1.376(11) . ?
C22 C29 1.388(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.406(13) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C32 1.384(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(13) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C31 1.383(13) . ?
C29 H29 0.9500 . ?
C29 C31 1.372(13) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
N1 H1AA 0.9100 . ?
N1 H1AB 0.9100 . ?
N1 H1BC 0.9100 . ?
N1 H1BD 0.9100 . ?
N1 H1CE 0.9100 . ?
N1 H1CF 0.9100 . ?
N1 C11 1.52(2) . ?
N1 C34 1.47(3) . ?
N1 C21 1.49(4) . ?
N1 C33 1.62(5) . ?
N1 C52 1.33(3) . ?
N1 C74 1.54(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 0.9500 . ?
C35 O33 1.214(18) . ?
C35 N2 1.293(17) . ?
C36 H36A 0.9801 . ?
C36 H36B 0.9799 . ?
C36 H36C 0.9799 . ?
C36 N2 1.457(18) . ?
C37 H37A 0.9798 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9798 . ?
C37 N2 1.461(18) . ?
O34 C38 1.25(3) . ?
N3 C38 1.327(17) . ?
N3 C39 1.437(17) . ?
N3 C40 1.463(18) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 N4 1.386(17) . ?
N4 C42 1.297(18) . ?
N4 C43 1.435(18) . ?
O35 C42 1.235(18) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O36 O37 1.18(4) . ?
O36 O42 1.07(4) . ?
O36 O41 1.38(7) . ?
O36 O64 1.73(5) . ?
O37 O42 1.23(4) . ?
O37 O43 1.48(3) . ?
O37 O64 1.02(3) . ?
C44 H44A 0.9801 . ?
C44 H44B 0.9799 . ?
C44 H44C 0.9800 . ?
C44 N5 1.441(17) . ?
O38 C45 1.250(18) . ?
N5 C45 1.311(17) . ?
N5 C46 1.482(18) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9798 . ?
C47B H47A 0.9800 . ?
C47B H47B 0.9800 . ?
C47B H47C 0.9800 . ?
C47B N6B 1.419(16) . ?
N6B C48B 1.445(16) . ?
N6B C1C 1.315(18) . ?
C48B H48A 0.9800 . ?
C48B H48B 0.9800 . ?
C48B H48C 0.9800 . ?
N7BB H7BA 0.9100 . ?
N7BB H7BB 0.9100 . ?
N7BB C1A 1.464(7) . ?
N7BB C1D 1.439(10) . ?
C1A H1AC 0.9800 . ?
C1A H1AD 0.9800 . ?
C1A H1AE 0.9800 . ?
O39 O39 1.16(5) 3_575 ?
O39 O12 1.04(5) . ?
O39 O12 1.44(6) 3_575 ?
O39 O16 1.18(5) . ?
O39 O65 1.49(8) . ?
O39 O66 1.39(9) . ?
O39 O84 1.48(15) . ?
O39 O80 1.46(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O42 O41 1.57(8) . ?
O42 O64 0.98(3) . ?
O43 O64 1.45(4) . ?
O44 O47 1.46(10) . ?
O44 O49 1.39(11) . ?
O44 O70 1.08(7) . ?
O48 O3 1.24(7) . ?
O48 O19 0.91(7) . ?
C78 H78A 0.9801 . ?
C78 H78B 0.9794 . ?
C78 H78C 0.9801 . ?
C78 N8 1.440(17) . ?
O12 O39 1.44(6) 3_575 ?
O12 O16 1.63(7) 3_575 ?
O12 O65 0.79(7) . ?
O12 O66 1.01(8) . ?
O16 O12 1.63(7) 3_575 ?
O16 O84 1.20(15) . ?
O16 O80 0.93(9) . ?
O47 O49 1.38(13) . ?
O47 O70 1.14(11) . ?
O54 O55 0.75(10) . ?
O54 O63 1.02(9) . ?
O7AA O3 1.10(6) . ?
O7AA O13 1.44(6) 2_554 ?
O7AA O19 1.49(7) . ?
O7AA O67 1.39(7) . ?
O7AA O68 1.46(11) . ?
O3 O13 1.59(7) 2_554 ?
O3 O19 1.13(6) . ?
O3 O68 1.33(11) . ?
O55 O63 1.75(7) . ?
N8 C77 1.451(18) . ?
N8 C76 1.317(17) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O51 O5 1.62(10) 3_675 ?
O49 O70 0.89(10) . ?
O56 O60 1.55(9) . ?
O56 O11 1.03(9) . ?
O13 O7AA 1.44(6) 2_544 ?
O13 O3 1.59(7) 2_544 ?
O13 O67 1.66(7) 2_544 ?
O19 O68 1.19(11) . ?
O59 O11 1.24(9) . ?
O57 O11 1.24(8) . ?
O60 O11 1.73(10) . ?
O60 O20 1.27(10) . ?
O9AA C1C 1.240(19) . ?
O65 O66 1.68(12) . ?
O67 O13 1.66(7) 2_554 ?
O69 O79 0.74(11) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C77 H77A 0.9799 . ?
C77 H77B 0.9804 . ?
C77 H77C 0.9801 . ?
O77 C76 1.23(2) . ?
O85 C4AA 1.206(19) . ?
C76 H76 0.9500 . ?
O5 O51 1.62(10) 3_675 ?
O88 O89 1.56(12) . ?
C1C H1C 0.9500 . ?
N6A H6AA 0.9100 . ?
N6A H6AB 0.9100 . ?
N6A C47A 1.49(2) . ?
N6A C48A 1.483(18) . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
N0AA C3 1.467(10) . ?
N0AA C6 1.456(10) . ?
N0AA C4AA 1.291(18) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9801 . ?
C3 H3C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4AA H4AA 0.9500 . ?

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
O14 V1 O4 78.5(2) . . ?
O23 V1 O4 155.5(2) . . ?
O23 V1 O14 87.2(2) . . ?
O23 V1 O25 97.9(2) . 3_675 ?
O25 V1 O4 87.8(2) 3_675 . ?
O25 V1 O14 155.8(2) 3_675 . ?
O28 V1 O4 98.7(2) . . ?
O28 V1 O14 98.9(3) . . ?
O28 V1 O23 103.2(3) . . ?
O28 V1 O25 102.9(3) . 3_675 ?
O3AA V2 O6AA 155.9(2) . . ?
O3AA V2 O21 87.8(2) . 3_675 ?
O3AA V2 O23 97.2(2) . . ?
O21 V2 O6AA 78.9(2) 3_675 . ?
O23 V2 O6AA 87.9(2) . . ?
O23 V2 O21 156.8(2) . 3_675 ?
O26 V2 O6AA 98.4(2) . . ?
O26 V2 O3AA 103.3(3) . . ?
O26 V2 O21 97.8(2) . 3_675 ?
O26 V2 O23 103.1(3) . . ?
O0BA V3 O5AA 87.9(2) . . ?
O0BA V3 O10 156.0(2) . . ?
O0BA V3 O8AA 97.1(2) . . ?
O10 V3 O5AA 78.94(19) . . ?
O8AA V3 O5AA 155.7(2) . . ?
O8AA V3 O10 87.5(2) . . ?
O27 V3 O5AA 99.3(3) . . ?
O27 V3 O0BA 102.6(3) . . ?
O27 V3 O10 99.3(3) . . ?
O27 V3 O8AA 102.7(3) . . ?
O7 V4 O1BA 78.3(2) 3_675 3_675 ?
O3AA V4 O7 87.2(2) . 3_675 ?
O3AA V4 O1BA 155.0(2) . 3_675 ?
O3AA V4 O24 98.3(2) . 3_675 ?
O24 V4 O7 155.4(2) 3_675 3_675 ?
O24 V4 O1BA 87.3(2) 3_675 3_675 ?
O32 V4 O7 98.8(2) . 3_675 ?
O32 V4 O1BA 98.9(3) . 3_675 ?
O32 V4 O3AA 103.4(3) . . ?
O32 V4 O24 103.1(3) . 3_675 ?
O18 V5 O9 78.81(19) 3_675 . ?
O24 V5 O9 87.8(2) . . ?
O24 V5 O18 156.6(2) . 3_675 ?
O24 V5 O25 97.0(2) . . ?
O25 V5 O9 156.5(2) . . ?
O25 V5 O18 88.4(2) . 3_675 ?
O30 V5 O9 98.3(2) . . ?
O30 V5 O18 97.8(2) . 3_675 ?
O30 V5 O24 103.0(3) . . ?
O30 V5 O25 103.0(3) . . ?
O8 V6 O1 80.4(2) . . ?
O0AA V6 O1 156.7(2) 3_675 . ?
O0AA V6 O8 87.4(2) 3_675 . ?
O1AA V6 O1 87.2(2) . . ?
O1AA V6 O8 156.6(2) . . ?
O1AA V6 O0AA 96.7(2) . 3_675 ?
O29 V6 O1 99.0(3) . . ?
O29 V6 O8 98.8(3) . . ?
O29 V6 O0AA 102.4(3) . 3_675 ?
O29 V6 O1AA 102.8(3) . . ?
O4AA V7 O17 78.8(2) 3_675 . ?
O0BA V7 O4AA 87.3(2) 3_675 3_675 ?
O0BA V7 O17 156.3(2) 3_675 . ?
O1AA V7 O4AA 155.3(2) . 3_675 ?
O1AA V7 O0BA 98.3(2) . 3_675 ?
O1AA V7 O17 87.3(2) . . ?
O31 V7 O4AA 99.2(3) . 3_675 ?
O31 V7 O0BA 102.6(3) . 3_675 ?
O31 V7 O1AA 103.0(3) . . ?
O31 V7 O17 98.4(3) . . ?
O6 V8 O15 78.8(2) . 3_675 ?
O0AA V8 O6 156.0(2) . . ?
O0AA V8 O15 87.6(2) . 3_675 ?
O0AA V8 O8AA 98.4(2) . . ?
O8AA V8 O6 87.0(2) . . ?
O8AA V8 O15 156.0(2) . 3_675 ?
O22 V8 O6 98.8(2) . . ?
O22 V8 O0AA 102.7(2) . . ?
O22 V8 O15 98.8(3) . 3_675 ?
O22 V8 O8AA 102.5(3) . . ?
C1 O1 V6 130.7(5) . . ?
C2AA O4AA V7 131.2(5) . 3_675 ?
C2AA O5AA V3 130.3(5) . . ?
C4 O4 V1 130.5(5) . . ?
V3 O0BA V7 128.8(3) . 3_675 ?
C5 O6 V8 131.6(5) . . ?
C3AA O7 V4 131.1(5) . 3_675 ?
C2 O8 V6 131.1(5) . . ?
C10 O9 V5 130.5(5) . . ?
C5 O10 V3 131.0(5) . . ?
C8 O6AA V2 130.1(5) . . ?
V8 O0AA V6 129.2(3) . 3_675 ?
C10 O1BA V4 130.8(5) . 3_675 ?
C8 O14 V1 131.2(5) . . ?
C2 O15 V8 131.7(5) . 3_675 ?
V7 O1AA V6 129.7(3) . . ?
O1 C1 C18 116.5(7) . . ?
O17 C1 O1 126.5(7) . . ?
O17 C1 C18 117.0(7) . . ?
C1 O17 V7 131.6(5) . . ?
C4 O18 V5 130.0(5) . 3_675 ?
O8 C2 C14 117.7(7) . . ?
O15 C2 O8 125.7(8) . . ?
O15 C2 C14 116.7(7) . . ?
O4AA C2AA C0AA 115.8(6) . . ?
O5AA C2AA O4AA 127.3(7) . . ?
O5AA C2AA C0AA 116.9(6) . . ?
V2 O3AA V4 129.0(3) . . ?
V3 O8AA V8 129.2(3) . . ?
C3AA O21 V2 130.9(5) . 3_675 ?
V1 O23 V2 128.4(3) . . ?
O4 C4 C30 115.6(6) . . ?
O18 C4 O4 127.9(7) . . ?
O18 C4 C30 116.5(6) . . ?
O6 C5 O10 126.2(7) . . ?
O6 C5 C22 116.2(7) . . ?
O10 C5 C22 117.7(6) . . ?
V4 O24 V5 128.1(3) 3_675 . ?
O7 C3AA C15 116.2(6) . . ?
O21 C3AA O7 126.9(7) . . ?
O21 C3AA C15 117.0(6) . . ?
V1 O25 V5 128.5(3) 3_675 . ?
C19 C7 C10 120.6(7) . . ?
C19 C7 C27 119.3(8) . . ?
C27 C7 C10 120.1(7) . . ?
O6AA C8 C1AA 115.8(7) . . ?
O14 C8 O6AA 127.5(7) . . ?
O14 C8 C1AA 116.7(6) . . ?
C15 C9 H9 120.4 . . ?
C15 C9 C22 119.3(7) . . ?
C22 C9 H9 120.4 . . ?
O9 C10 O1BA 127.4(7) . . ?
O9 C10 C7 116.8(6) . . ?
O1BA C10 C7 115.8(7) . . ?
C13 C1AA C8 120.2(7) . . ?
C23 C1AA C8 120.4(7) . . ?
C23 C1AA C13 119.4(7) . . ?
C0AA C12 H12 120.1 . . ?
C0AA C12 C30 119.8(7) . . ?
C30 C12 H12 120.1 . . ?
C1AA C13 H13 119.7 . . ?
C1AA C13 C14 120.5(7) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C2 119.6(7) . . ?
C16 C14 C2 121.6(7) . . ?
C16 C14 C13 118.8(8) . . ?
C9 C15 C3AA 119.5(7) . . ?
C9 C15 C28 120.4(7) . . ?
C28 C15 C3AA 120.0(7) . . ?
C14 C16 H16 119.4 . . ?
C24 C16 C14 121.2(8) . . ?
C24 C16 H16 119.4 . . ?
C18 C17 H17 119.6 . . ?
C26 C17 H17 119.6 . . ?
C26 C17 C18 120.7(9) . . ?
C17 C18 C1 122.1(8) . . ?
C17 C18 C19 118.7(8) . . ?
C19 C18 C1 119.2(7) . . ?
C7 C19 C18 121.0(7) . . ?
C7 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C30 C20 H20 119.5 . . ?
C30 C20 C32 121.0(8) . . ?
C32 C20 H20 119.5 . . ?
C12 C0AA C2AA 120.0(6) . . ?
C25 C0AA C2AA 120.0(7) . . ?
C25 C0AA C12 119.9(7) . . ?
C9 C22 C5 120.1(7) . . ?
C29 C22 C5 119.2(7) . . ?
C29 C22 C9 120.7(7) . . ?
C1AA C23 H23 120.0 . . ?
C1AA C23 C24 120.0(8) . . ?
C24 C23 H23 120.0 . . ?
C16 C24 C23 120.1(8) . . ?
C16 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C0AA C25 H25 120.0 . . ?
C0AA C25 C32 120.1(8) . . ?
C32 C25 H25 120.0 . . ?
C17 C26 H26 119.5 . . ?
C17 C26 C27 120.9(9) . . ?
C27 C26 H26 119.5 . . ?
C7 C27 H27 120.4 . . ?
C26 C27 C7 119.3(8) . . ?
C26 C27 H27 120.4 . . ?
C15 C28 H28 120.2 . . ?
C31 C28 C15 119.6(8) . . ?
C31 C28 H28 120.2 . . ?
C22 C29 H29 120.3 . . ?
C31 C29 C22 119.4(9) . . ?
C31 C29 H29 120.3 . . ?
C12 C30 C4 119.5(6) . . ?
C20 C30 C4 120.7(7) . . ?
C20 C30 C12 119.6(7) . . ?
C28 C31 H31 119.7 . . ?
C29 C31 C28 120.7(8) . . ?
C29 C31 H31 119.7 . . ?
C20 C32 C25 119.7(8) . . ?
C20 C32 H32 120.2 . . ?
C25 C32 H32 120.2 . . ?
H1AA N1 H1AB 106.9 . . ?
H1BC N1 H1BD 107.3 . . ?
H1CE N1 H1CF 105.9 . . ?
C11 N1 H1AA 107.4 . . ?
C11 N1 H1AB 107.4 . . ?
C34 N1 H1AA 107.4 . . ?
C34 N1 H1AB 107.4 . . ?
C34 N1 C11 119.7(16) . . ?
C21 N1 H1BC 108.0 . . ?
C21 N1 H1BD 108.0 . . ?
C21 N1 C74 117(3) . . ?
C33 N1 H1CE 105.2 . . ?
C33 N1 H1CF 105.2 . . ?
C52 N1 H1CE 105.2 . . ?
C52 N1 H1CF 105.2 . . ?
C52 N1 C33 128(2) . . ?
C74 N1 H1BC 108.0 . . ?
C74 N1 H1BD 108.0 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C34 H34A 109.5 . . ?
N1 C34 H34B 109.5 . . ?
N1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O33 C35 H35 111.7 . . ?
O33 C35 N2 137(3) . . ?
N2 C35 H35 111.7 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C36 H36A 109.7 . . ?
N2 C36 H36B 109.3 . . ?
N2 C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C37 H37A 109.2 . . ?
N2 C37 H37B 109.5 . . ?
N2 C37 H37C 109.7 . . ?
C35 N2 C36 124(3) . . ?
C35 N2 C37 130(3) . . ?
C36 N2 C37 106(2) . . ?
C38 N3 C39 122(2) . . ?
C38 N3 C40 123(2) . . ?
C39 N3 C40 115(2) . . ?
O34 C38 N3 125(3) . . ?
O34 C38 H38 117.4 . . ?
N3 C38 H38 117.4 . . ?
N3 C39 H39A 109.5 . . ?
N3 C39 H39B 109.5 . . ?
N3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N3 C40 H40A 109.5 . . ?
N3 C40 H40B 109.5 . . ?
N3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
C41 N4 C43 114(2) . . ?
C42 N4 C41 125(3) . . ?
C42 N4 C43 120(2) . . ?
N4 C42 H42 117.2 . . ?
O35 C42 N4 126(3) . . ?
O35 C42 H42 117.2 . . ?
N4 C43 H43A 109.5 . . ?
N4 C43 H43B 109.5 . . ?
N4 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O37 O36 O41 139(5) . . ?
O37 O36 O64 35(2) . . ?
O42 O36 O37 66(3) . . ?
O42 O36 O41 79(5) . . ?
O42 O36 O64 31(2) . . ?
O41 O36 O64 107(4) . . ?
O36 O37 O42 53(2) . . ?
O36 O37 O43 157(3) . . ?
O42 O37 O43 116(3) . . ?
O64 O37 O36 103(4) . . ?
O64 O37 O42 51(2) . . ?
O64 O37 O43 68(3) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C44 H44A 109.4 . . ?
N5 C44 H44B 109.5 . . ?
N5 C44 H44C 109.5 . . ?
C44 N5 C46 115(2) . . ?
C45 N5 C44 119(2) . . ?
C45 N5 C46 125(2) . . ?
O38 C45 N5 128(3) . . ?
O38 C45 H45 116.1 . . ?
N5 C45 H45 116.1 . . ?
N5 C46 H46A 109.7 . . ?
N5 C46 H46B 109.3 . . ?
N5 C46 H46C 109.4 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H47A C47B H47B 109.5 . . ?
H47A C47B H47C 109.5 . . ?
H47B C47B H47C 109.5 . . ?
N6B C47B H47A 109.5 . . ?
N6B C47B H47B 109.5 . . ?
N6B C47B H47C 109.5 . . ?
C47B N6B C48B 125.6(17) . . ?
C1C N6B C47B 113(2) . . ?
C1C N6B C48B 121(2) . . ?
N6B C48B H48A 109.5 . . ?
N6B C48B H48B 109.5 . . ?
N6B C48B H48C 109.5 . . ?
H48A C48B H48B 109.5 . . ?
H48A C48B H48C 109.5 . . ?
H48B C48B H48C 109.5 . . ?
H7BA N7BB H7BB 107.3 . . ?
C1A N7BB H7BA 108.1 . . ?
C1A N7BB H7BB 108.1 . . ?
C1D N7BB H7BA 108.1 . . ?
C1D N7BB H7BB 108.1 . . ?
C1D N7BB C1A 116.7(16) . . ?
N7BB C1A H1AC 109.5 . . ?
N7BB C1A H1AD 109.5 . . ?
N7BB C1A H1AE 109.5 . . ?
H1AC C1A H1AD 109.5 . . ?
H1AC C1A H1AE 109.5 . . ?
H1AD C1A H1AE 109.5 . . ?
O39 O39 O12 46(2) 3_575 3_575 ?
O39 O39 O16 122(5) 3_575 . ?
O39 O39 O65 94(5) 3_575 . ?
O39 O39 O66 95(5) 3_575 . ?
O39 O39 O84 109(7) 3_575 . ?
O39 O39 O80 118(5) 3_575 . ?
O12 O39 O39 81(5) . 3_575 ?
O12 O39 O12 127(4) . 3_575 ?
O12 O39 O16 156(5) . . ?
O12 O39 O65 30(4) . . ?
O12 O39 O65 133(4) 3_575 . ?
O12 O39 O66 46(4) . . ?
O12 O39 O84 79(6) 3_575 . ?
O12 O39 O84 128(7) . . ?
O12 O39 O80 85(5) 3_575 . ?
O12 O39 O80 129(6) . . ?
O16 O39 O12 77(4) . 3_575 ?
O16 O39 O65 133(5) . . ?
O16 O39 O66 127(5) . . ?
O16 O39 O84 52(6) . . ?
O16 O39 O80 40(4) . . ?
O66 O39 O12 125(5) . 3_575 ?
O66 O39 O65 71(5) . . ?
O66 O39 O84 82(7) . . ?
O66 O39 O80 147(5) . . ?
O84 O39 O65 146(6) . . ?
O80 O39 O65 100(5) . . ?
O80 O39 O84 92(7) . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O36 O42 O37 61(3) . . ?
O36 O42 O41 59(4) . . ?
O37 O42 O41 117(4) . . ?
O64 O42 O36 115(4) . . ?
O64 O42 O37 53(2) . . ?
O64 O42 O41 157(4) . . ?
O64 O43 O37 40.6(15) . . ?
O36 O41 O42 42(3) . . ?
O49 O44 O47 58(6) . . ?
O70 O44 O47 51(5) . . ?
O70 O44 O49 40(5) . . ?
O19 O48 O3 61(5) . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N8 C78 H78A 109.3 . . ?
N8 C78 H78B 110.3 . . ?
N8 C78 H78C 108.7 . . ?
O39 O12 O39 53(4) . 3_575 ?
O39 O12 O16 98(5) . 3_575 ?
O39 O12 O16 45(2) 3_575 3_575 ?
O65 O12 O39 121(9) . 3_575 ?
O65 O12 O39 109(9) . . ?
O65 O12 O16 113(9) . 3_575 ?
O65 O12 O66 138(10) . . ?
O66 O12 O39 100(7) . 3_575 ?
O66 O12 O39 86(7) . . ?
O66 O12 O16 103(7) . 3_575 ?
O39 O16 O12 59(4) . 3_575 ?
O39 O16 O84 77(8) . . ?
O84 O16 O12 81(8) . 3_575 ?
O80 O16 O39 87(7) . . ?
O80 O16 O12 96(7) . 3_575 ?
O80 O16 O84 163(10) . . ?
O49 O47 O44 59(6) . . ?
O70 O47 O44 47(5) . . ?
O70 O47 O49 40(6) . . ?
O55 O54 O63 163(10) . . ?
O3 O7AA O13 76(4) . 2_554 ?
O3 O7AA O19 49(4) . . ?
O3 O7AA O67 128(6) . . ?
O3 O7AA O68 61(5) . . ?
O13 O7AA O19 117(5) 2_554 . ?
O13 O7AA O68 131(6) 2_554 . ?
O67 O7AA O13 72(4) . 2_554 ?
O67 O7AA O19 164(5) . . ?
O67 O7AA O68 116(6) . . ?
O68 O7AA O19 47(4) . . ?
O48 O3 O13 120(5) . 2_554 ?
O48 O3 O68 98(7) . . ?
O7AA O3 O48 113(6) . . ?
O7AA O3 O13 62(4) . 2_554 ?
O7AA O3 O19 84(5) . . ?
O7AA O3 O68 73(6) . . ?
O19 O3 O48 45(4) . . ?
O19 O3 O13 133(5) . 2_554 ?
O19 O3 O68 57(5) . . ?
O68 O3 O13 129(7) . 2_554 ?
O54 O55 O63 10(9) . . ?
C78 N8 C77 117.7(17) . . ?
C76 N8 C78 121.8(18) . . ?
C76 N8 C77 119.7(17) . . ?
N1 C52 H52A 109.5 . . ?
N1 C52 H52B 109.5 . . ?
N1 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O47 O49 O44 63(7) . . ?
O70 O49 O44 51(7) . . ?
O70 O49 O47 55(9) . . ?
O11 O56 O60 82(8) . . ?
O7AA O13 O3 42(3) 2_544 2_544 ?
O7AA O13 O67 52(3) 2_544 2_544 ?
O3 O13 O67 87(4) 2_544 2_544 ?
O48 O19 O7AA 107(7) . . ?
O48 O19 O3 74(6) . . ?
O48 O19 O68 136(10) . . ?
O3 O19 O7AA 47(4) . . ?
O3 O19 O68 70(7) . . ?
O68 O19 O7AA 65(6) . . ?
O56 O60 O11 36(4) . . ?
O20 O60 O56 91(7) . . ?
O20 O60 O11 74(6) . . ?
O54 O63 O55 7(7) . . ?
O37 O64 O36 42(2) . . ?
O37 O64 O43 71(3) . . ?
O42 O64 O36 34(2) . . ?
O42 O64 O37 76(3) . . ?
O42 O64 O43 142(4) . . ?
O43 O64 O36 110(3) . . ?
O39 O65 O66 52(4) . . ?
O12 O65 O39 41(6) . . ?
O12 O65 O66 24(7) . . ?
O39 O66 O65 57(4) . . ?
O12 O66 O39 48(5) . . ?
O12 O66 O65 18(5) . . ?
O7AA O67 O13 56(3) . 2_554 ?
O44 O70 O47 82(7) . . ?
O49 O70 O44 89(9) . . ?
O49 O70 O47 85(10) . . ?
O3 O68 O7AA 46(4) . . ?
O19 O68 O7AA 68(7) . . ?
O19 O68 O3 53(6) . . ?
N1 C74 H74A 109.5 . . ?
N1 C74 H74B 109.5 . . ?
N1 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N8 C77 H77A 109.3 . . ?
N8 C77 H77B 108.5 . . ?
N8 C77 H77C 110.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O16 O84 O39 51(6) . . ?
O56 O11 O59 117(10) . . ?
O56 O11 O57 107(9) . . ?
O56 O11 O60 62(7) . . ?
O59 O11 O57 117(8) . . ?
O59 O11 O60 125(7) . . ?
O57 O11 O60 114(6) . . ?
O16 O80 O39 54(6) . . ?
N8 C76 H76 118.5 . . ?
O77 C76 N8 123(3) . . ?
O77 C76 H76 118.5 . . ?
N6B C1C H1C 112.3 . . ?
O9AA C1C N6B 135(4) . . ?
O9AA C1C H1C 112.3 . . ?
H6AA N6A H6AB 107.9 . . ?
C47A N6A H6AA 109.3 . . ?
C47A N6A H6AB 109.3 . . ?
C48A N6A H6AA 109.3 . . ?
C48A N6A H6AB 109.3 . . ?
C48A N6A C47A 112(3) . . ?
N6A C47A H47D 109.5 . . ?
N6A C47A H47E 109.5 . . ?
N6A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
N6A C48A H48D 109.5 . . ?
N6A C48A H48E 109.5 . . ?
N6A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
N7BB C1D H1DA 109.5 . . ?
N7BB C1D H1DB 109.5 . . ?
N7BB C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C6 N0AA C3 114(2) . . ?
C4AA N0AA C3 118(2) . . ?
C4AA N0AA C6 126(2) . . ?
N0AA C3 H3A 109.4 . . ?
N0AA C3 H3B 109.5 . . ?
N0AA C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N0AA C6 H6A 109.5 . . ?
N0AA C6 H6B 109.5 . . ?
N0AA C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O85 C4AA N0AA 132(4) . . ?
O85 C4AA H4AA 113.8 . . ?
N0AA C4AA H4AA 113.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V1 O4 C4 O18 6.6(11) . . . . ?
V1 O4 C4 C30 -171.6(5) . . . . ?
V1 O14 C8 O6AA -3.6(11) . . . . ?
V1 O14 C8 C1AA 175.3(4) . . . . ?
V2 O6AA C8 O14 0.0(11) . . . . ?
V2 O6AA C8 C1AA -179.0(4) . . . . ?
V2 O21 C3AA O7 6.3(10) 3_675 . . . ?
V2 O21 C3AA C15 -172.2(4) 3_675 . . . ?
V3 O5AA C2AA O4AA -1.5(12) . . . . ?
V3 O5AA C2AA C0AA 177.5(5) . . . . ?
V3 O10 C5 O6 4.6(11) . . . . ?
V3 O10 C5 C22 -175.8(5) . . . . ?
V4 O7 C3AA O21 -7.9(10) 3_675 . . . ?
V4 O7 C3AA C15 170.7(4) 3_675 . . . ?
V4 O1BA C10 O9 4.1(11) 3_675 . . . ?
V4 O1BA C10 C7 -174.8(4) 3_675 . . . ?
V5 O9 C10 O1BA -2.2(11) . . . . ?
V5 O9 C10 C7 176.7(4) . . . . ?
V5 O18 C4 O4 -4.2(11) 3_675 . . . ?
V5 O18 C4 C30 174.0(5) 3_675 . . . ?
V6 O1 C1 O17 -2.7(11) . . . . ?
V6 O1 C1 C18 178.1(5) . . . . ?
V6 O8 C2 O15 -0.1(11) . . . . ?
V6 O8 C2 C14 -179.5(5) . . . . ?
V7 O4AA C2AA O5AA 1.8(12) 3_675 . . . ?
V7 O4AA C2AA C0AA -177.2(5) 3_675 . . . ?
V8 O6 C5 O10 -5.5(11) . . . . ?
V8 O6 C5 C22 174.9(5) . . . . ?
V8 O15 C2 O8 0.7(11) 3_675 . . . ?
V8 O15 C2 C14 -179.9(5) 3_675 . . . ?
O1 V6 O1AA V7 -61.2(4) . . . . ?
O1 C1 O17 V7 2.1(11) . . . . ?
O1 C1 C18 C17 2.4(11) . . . . ?
O1 C1 C18 C19 -177.1(6) . . . . ?
O4AA V7 O1AA V6 5.6(8) 3_675 . . . ?
O4AA C2AA C0AA C12 -0.3(11) . . . . ?
O4AA C2AA C0AA C25 177.9(9) . . . . ?
O5AA V3 O0BA V7 -60.7(4) . . . 3_675 ?
O5AA V3 O8AA V8 5.3(8) . . . . ?
O5AA C2AA C0AA C12 -179.4(7) . . . . ?
O5AA C2AA C0AA C25 -1.2(12) . . . . ?
O4 V1 O23 V2 -7.9(8) . . . . ?
O4 C4 C30 C12 176.6(7) . . . . ?
O4 C4 C30 C20 1.9(12) . . . . ?
O0BA V3 O8AA V8 -95.4(4) . . . . ?
O0BA V7 O1AA V6 -96.0(4) 3_675 . . . ?
O6 V8 O0AA V6 5.9(9) . . . 3_675 ?
O6 V8 O8AA V3 -61.3(4) . . . . ?
O6 C5 C22 C9 2.3(11) . . . . ?
O6 C5 C22 C29 -175.9(8) . . . . ?
O7 V4 O3AA V2 60.6(4) 3_675 . . . ?
O7 C3AA C15 C9 -179.2(6) . . . . ?
O7 C3AA C15 C28 -3.0(11) . . . . ?
O8 V6 O1AA V7 -3.3(9) . . . . ?
O8 C2 C14 C13 174.8(7) . . . . ?
O8 C2 C14 C16 -4.6(12) . . . . ?
O9 V5 O24 V4 -60.7(4) . . . 3_675 ?
O9 V5 O25 V1 2.9(8) . . . 3_675 ?
O10 V3 O0BA V7 -4.4(8) . . . 3_675 ?
O10 V3 O8AA V8 60.9(4) . . . . ?
O10 C5 C22 C9 -177.3(7) . . . . ?
O10 C5 C22 C29 4.4(12) . . . . ?
O6AA V2 O3AA V4 -3.7(8) . . . . ?
O6AA V2 O23 V1 60.0(4) . . . . ?
O6AA C8 C1AA C13 4.8(10) . . . . ?
O6AA C8 C1AA C23 -177.8(8) . . . . ?
O0AA V6 O1AA V7 95.8(4) 3_675 . . . ?
O0AA V8 O8AA V3 95.2(4) . . . . ?
O1BA V4 O3AA V2 6.4(8) 3_675 . . . ?
O14 V1 O23 V2 -61.8(4) . . . . ?
O14 C8 C1AA C13 -174.2(7) . . . . ?
O14 C8 C1AA C23 3.2(11) . . . . ?
O15 V8 O0AA V6 60.8(4) 3_675 . . 3_675 ?
O15 V8 O8AA V3 -7.8(8) 3_675 . . . ?
O15 C2 C14 C13 -4.6(11) . . . . ?
O15 C2 C14 C16 175.9(8) . . . . ?
C1 C18 C19 C7 176.6(7) . . . . ?
O17 V7 O1AA V6 60.8(4) . . . . ?
O17 C1 C18 C17 -176.8(8) . . . . ?
O17 C1 C18 C19 3.7(10) . . . . ?
O18 V5 O24 V4 -6.1(8) 3_675 . . 3_675 ?
O18 V5 O25 V1 59.3(4) 3_675 . . 3_675 ?
O18 C4 C30 C12 -1.8(11) . . . . ?
O18 C4 C30 C20 -176.6(8) . . . . ?
C2 C14 C16 C24 177.1(10) . . . . ?
C2AA C0AA C25 C32 -178.2(10) . . . . ?
O3AA V2 O23 V1 -96.3(4) . . . . ?
O8AA V3 O0BA V7 95.4(4) . . . 3_675 ?
O8AA V8 O0AA V6 -95.8(4) . . . 3_675 ?
O21 V2 O3AA V4 -59.9(4) 3_675 . . . ?
O21 V2 O23 V1 5.0(8) 3_675 . . . ?
O21 C3AA C15 C9 -0.5(10) . . . . ?
O21 C3AA C15 C28 175.7(8) . . . . ?
O22 V8 O0AA V6 159.3(4) . . . 3_675 ?
O22 V8 O8AA V3 -159.7(4) . . . . ?
O23 V2 O3AA V4 97.3(4) . . . . ?
C5 C22 C29 C31 179.4(10) . . . . ?
O24 V4 O3AA V2 -95.4(4) 3_675 . . . ?
O24 V5 O25 V1 -97.8(4) . . . 3_675 ?
C3AA C15 C28 C31 -176.2(10) . . . . ?
O25 V1 O23 V2 94.4(4) 3_675 . . . ?
O25 V5 O24 V4 96.1(4) . . . 3_675 ?
O26 V2 O3AA V4 -157.4(4) . . . . ?
O26 V2 O23 V1 158.1(4) . . . . ?
O27 V3 O0BA V7 -159.8(4) . . . 3_675 ?
O27 V3 O8AA V8 159.9(4) . . . . ?
O28 V1 O23 V2 -160.3(4) . . . . ?
O29 V6 O1AA V7 -159.8(4) . . . . ?
C8 C1AA C13 C14 176.4(7) . . . . ?
C8 C1AA C23 C24 -177.7(9) . . . . ?
O30 V5 O24 V4 -158.7(4) . . . 3_675 ?
O30 V5 O25 V1 157.0(4) . . . 3_675 ?
C9 C15 C28 C31 0.0(16) . . . . ?
C9 C22 C29 C31 1.1(17) . . . . ?
O31 V7 O1AA V6 158.9(4) . . . . ?
O32 V4 O3AA V2 158.9(4) . . . . ?
C10 C7 C19 C18 -176.1(7) . . . . ?
C10 C7 C27 C26 177.4(10) . . . . ?
C1AA C13 C14 C2 -177.1(7) . . . . ?
C1AA C13 C14 C16 2.3(12) . . . . ?
C1AA C23 C24 C16 0.3(18) . . . . ?
C12 C0AA C25 C32 0.1(17) . . . . ?
C13 C1AA C23 C24 -0.3(15) . . . . ?
C13 C14 C16 C24 -2.4(15) . . . . ?
C14 C16 C24 C23 1.1(18) . . . . ?
C15 C9 C22 C5 -178.3(7) . . . . ?
C15 C9 C22 C29 0.0(13) . . . . ?
C15 C28 C31 C29 1(2) . . . . ?
C17 C18 C19 C7 -2.9(12) . . . . ?
C17 C26 C27 C7 0.4(19) . . . . ?
C18 C1 O17 V7 -178.7(5) . . . . ?
C18 C17 C26 C27 -2.1(19) . . . . ?
C19 C7 C10 O9 -4.0(10) . . . . ?
C19 C7 C10 O1BA 175.0(7) . . . . ?
C19 C7 C27 C26 0.0(15) . . . . ?
C0AA C12 C30 C4 -176.5(7) . . . . ?
C0AA C12 C30 C20 -1.7(13) . . . . ?
C0AA C25 C32 C20 0(2) . . . . ?
C22 C9 C15 C3AA 175.7(7) . . . . ?
C22 C9 C15 C28 -0.5(12) . . . . ?
C22 C29 C31 C28 -2(2) . . . . ?
C23 C1AA C13 C14 -1.0(12) . . . . ?
C26 C17 C18 C1 -176.2(10) . . . . ?
C26 C17 C18 C19 3.3(15) . . . . ?
C27 C7 C10 O9 178.5(8) . . . . ?
C27 C7 C10 O1BA -2.4(11) . . . . ?
C27 C7 C19 C18 1.3(12) . . . . ?
C30 C12 C0AA C2AA 178.9(7) . . . . ?
C30 C12 C0AA C25 0.6(13) . . . . ?
C30 C20 C32 C25 -2(2) . . . . ?
C32 C20 C30 C4 177.0(10) . . . . ?
C32 C20 C30 C12 2.2(16) . . . . ?
O33 C35 N2 C36 -179(4) . . . . ?
O33 C35 N2 C37 1(6) . . . . ?
C39 N3 C38 O34 176(2) . . . . ?
C40 N3 C38 O34 -2(3) . . . . ?
C41 N4 C42 O35 170(3) . . . . ?
C43 N4 C42 O35 -20(4) . . . . ?
O36 O37 O42 O41 -21(4) . . . . ?
O36 O37 O42 O64 -176(5) . . . . ?
O36 O37 O43 O64 72(9) . . . . ?
O36 O37 O64 O42 3(4) . . . . ?
O36 O37 O64 O43 -157(3) . . . . ?
O36 O42 O64 O37 -4(5) . . . . ?
O36 O42 O64 O43 27(8) . . . . ?
O37 O36 O42 O41 158(4) . . . . ?
O37 O36 O42 O64 3(4) . . . . ?
O37 O36 O41 O42 -31(6) . . . . ?
O37 O36 O64 O42 -174(7) . . . . ?
O37 O36 O64 O43 23(3) . . . . ?
O37 O42 O41 O36 22(4) . . . . ?
O37 O42 O64 O36 4(5) . . . . ?
O37 O42 O64 O43 31(5) . . . . ?
O37 O43 O64 O36 -16(2) . . . . ?
O37 O43 O64 O42 -32(5) . . . . ?
C44 N5 C45 O38 -175(3) . . . . ?
C46 N5 C45 O38 -4(3) . . . . ?
C47B N6B C1C O9AA 180(3) . . . . ?
C48B N6B C1C O9AA -5(4) . . . . ?
O39 O39 O12 O16 2(5) 3_575 . . 3_575 ?
O39 O39 O12 O65 -115(9) 3_575 . . . ?
O39 O39 O12 O66 105(7) 3_575 . . . ?
O39 O39 O16 O12 -3(6) 3_575 . . 3_575 ?
O39 O39 O16 O84 -90(9) 3_575 . . . ?
O39 O39 O16 O80 96(8) 3_575 . . . ?
O39 O39 O65 O12 64(9) 3_575 . . . ?
O39 O39 O65 O66 94(5) 3_575 . . . ?
O39 O39 O66 O12 -73(7) 3_575 . . . ?
O39 O39 O66 O65 -93(5) 3_575 . . . ?
O39 O39 O84 O16 117(7) 3_575 . . . ?
O39 O39 O80 O16 -108(8) 3_575 . . . ?
O39 O12 O65 O39 -58(8) 3_575 . . . ?
O39 O12 O65 O66 -164(23) 3_575 . . . ?
O39 O12 O65 O66 -106(18) . . . . ?
O39 O12 O66 O39 52(4) 3_575 . . . ?
O39 O12 O66 O65 115(18) . . . . ?
O39 O12 O66 O65 166(20) 3_575 . . . ?
O39 O65 O66 O12 -53(16) . . . . ?
O42 O36 O37 O43 -68(10) . . . . ?
O42 O36 O37 O64 -3(4) . . . . ?
O42 O36 O64 O37 174(7) . . . . ?
O42 O36 O64 O43 -163(5) . . . . ?
O42 O37 O43 O64 17(3) . . . . ?
O42 O37 O64 O36 -3(4) . . . . ?
O42 O37 O64 O43 -160(3) . . . . ?
O43 O37 O42 O36 156(4) . . . . ?
O43 O37 O42 O41 135(4) . . . . ?
O43 O37 O42 O64 -20(3) . . . . ?
O43 O37 O64 O36 157(3) . . . . ?
O43 O37 O64 O42 160(3) . . . . ?
O41 O36 O37 O42 34(7) . . . . ?
O41 O36 O37 O43 -34(15) . . . . ?
O41 O36 O37 O64 31(9) . . . . ?
O41 O36 O42 O37 -158(4) . . . . ?
O41 O36 O42 O64 -155(5) . . . . ?
O41 O36 O64 O37 -159(6) . . . . ?
O41 O36 O64 O42 26(5) . . . . ?
O41 O36 O64 O43 -136(4) . . . . ?
O41 O42 O64 O36 -69(11) . . . . ?
O41 O42 O64 O37 -73(12) . . . . ?
O41 O42 O64 O43 -42(15) . . . . ?
O44 O47 O49 O70 59(8) . . . . ?
O44 O47 O70 O49 -90(9) . . . . ?
O44 O49 O70 O47 82(7) . . . . ?
O48 O3 O19 O7AA -133(7) . . . . ?
O48 O3 O19 O68 153(9) . . . . ?
O48 O3 O68 O7AA -112(6) . . . . ?
O48 O3 O68 O19 -19(6) . . . . ?
O48 O19 O68 O7AA 89(13) . . . . ?
O48 O19 O68 O3 38(13) . . . . ?
C78 N8 C76 O77 -172(3) . . . . ?
O12 O39 O12 O39 -0.004(4) 3_575 . . 3_575 ?
O12 O39 O12 O16 2(5) 3_575 . . 3_575 ?
O12 O39 O12 O65 -115(9) 3_575 . . . ?
O12 O39 O12 O66 105(7) 3_575 . . . ?
O12 O39 O16 O12 -173(14) . . . 3_575 ?
O12 O39 O16 O84 -87(7) 3_575 . . . ?
O12 O39 O16 O84 100(16) . . . . ?
O12 O39 O16 O80 -74(17) . . . . ?
O12 O39 O16 O80 99(7) 3_575 . . . ?
O12 O39 O65 O12 91(11) 3_575 . . . ?
O12 O39 O65 O66 120(7) 3_575 . . . ?
O12 O39 O65 O66 30(10) . . . . ?
O12 O39 O66 O12 -110(7) 3_575 . . . ?
O12 O39 O66 O65 -20(7) . . . . ?
O12 O39 O66 O65 -130(6) 3_575 . . . ?
O12 O39 O84 O16 81(6) 3_575 . . . ?
O12 O39 O84 O16 -150(7) . . . . ?
O12 O39 O80 O16 -75(7) 3_575 . . . ?
O12 O39 O80 O16 150(8) . . . . ?
O12 O16 O84 O39 -60(4) 3_575 . . . ?
O12 O16 O80 O39 58(4) 3_575 . . . ?
O12 O65 O66 O39 53(16) . . . . ?
O16 O39 O12 O39 172(16) . . . 3_575 ?
O16 O39 O12 O16 174(12) . . . 3_575 ?
O16 O39 O12 O65 57(19) . . . . ?
O16 O39 O12 O66 -83(16) . . . . ?
O16 O39 O65 O12 -152(10) . . . . ?
O16 O39 O65 O66 -123(7) . . . . ?
O16 O39 O66 O12 150(7) . . . . ?
O16 O39 O66 O65 130(6) . . . . ?
O16 O12 O65 O39 -107(10) 3_575 . . . ?
O16 O12 O65 O66 147(21) 3_575 . . . ?
O16 O12 O66 O39 97(6) 3_575 . . . ?
O16 O12 O66 O65 -149(20) 3_575 . . . ?
O47 O44 O49 O70 -65(9) . . . . ?
O47 O44 O70 O49 85(10) . . . . ?
O47 O49 O70 O44 -82(7) . . . . ?
O7AA O3 O19 O48 133(7) . . . . ?
O7AA O3 O19 O68 -74(7) . . . . ?
O7AA O3 O68 O19 94(6) . . . . ?
O7AA O19 O68 O3 -51(4) . . . . ?
O3 O48 O19 O7AA 34(4) . . . . ?
O3 O48 O19 O68 -37(13) . . . . ?
O3 O7AA O19 O48 -47(7) . . . . ?
O3 O7AA O19 O68 85(7) . . . . ?
O3 O7AA O67 O13 55(6) . . . 2_554 ?
O3 O7AA O68 O19 -60(5) . . . . ?
O3 O19 O68 O7AA 51(4) . . . . ?
O49 O44 O47 O70 49(6) . . . . ?
O49 O44 O70 O47 -85(10) . . . . ?
O49 O47 O70 O44 90(9) . . . . ?
O56 O60 O11 O59 105(11) . . . . ?
O56 O60 O11 O57 -98(10) . . . . ?
O13 O7AA O3 O48 -113(6) 2_554 . . . ?
O13 O7AA O3 O19 -147(5) 2_554 . . . ?
O13 O7AA O3 O68 155(7) 2_554 . . . ?
O13 O7AA O19 O48 -11(9) 2_554 . . . ?
O13 O7AA O19 O3 36(6) 2_554 . . . ?
O13 O7AA O19 O68 122(8) 2_554 . . . ?
O13 O7AA O68 O3 -32(9) 2_554 . . . ?
O13 O7AA O68 O19 -92(9) 2_554 . . . ?
O13 O3 O19 O48 92(9) 2_554 . . . ?
O13 O3 O19 O7AA -41(7) 2_554 . . . ?
O13 O3 O19 O68 -115(9) 2_554 . . . ?
O13 O3 O68 O7AA 28(7) 2_554 . . . ?
O13 O3 O68 O19 122(8) 2_554 . . . ?
O19 O48 O3 O7AA -52(7) . . . . ?
O19 O48 O3 O13 -122(7) . . . 2_554 ?
O19 O48 O3 O68 22(8) . . . . ?
O19 O7AA O3 O48 34(5) . . . . ?
O19 O7AA O3 O13 147(5) . . . 2_554 ?
O19 O7AA O3 O68 -57(5) . . . . ?
O19 O7AA O67 O13 127(19) . . . 2_554 ?
O19 O7AA O68 O3 60(5) . . . . ?
O19 O3 O68 O7AA -94(6) . . . . ?
O60 O56 O11 O59 -117(9) . . . . ?
O60 O56 O11 O57 109(7) . . . . ?
O64 O36 O37 O42 3(4) . . . . ?
O64 O36 O37 O43 -65(9) . . . . ?
O64 O36 O42 O37 -3(4) . . . . ?
O64 O36 O42 O41 155(5) . . . . ?
O64 O36 O41 O42 -13(2) . . . . ?
O64 O37 O42 O36 176(5) . . . . ?
O64 O37 O42 O41 155(5) . . . . ?
O64 O42 O41 O36 81(12) . . . . ?
O65 O39 O12 O39 115(9) . . . 3_575 ?
O65 O39 O12 O16 117(11) . . . 3_575 ?
O65 O39 O12 O66 -140(13) . . . . ?
O65 O39 O16 O12 -138(6) . . . 3_575 ?
O65 O39 O16 O84 135(9) . . . . ?
O65 O39 O16 O80 -40(10) . . . . ?
O65 O39 O66 O12 20(7) . . . . ?
O65 O39 O84 O16 -114(12) . . . . ?
O65 O39 O80 O16 152(7) . . . . ?
O65 O12 O66 O39 -115(18) . . . . ?
O66 O39 O12 O39 -105(7) . . . 3_575 ?
O66 O39 O12 O16 -103(7) . . . 3_575 ?
O66 O39 O12 O65 140(13) . . . . ?
O66 O39 O16 O12 123(6) . . . 3_575 ?
O66 O39 O16 O84 37(9) . . . . ?
O66 O39 O16 O80 -138(8) . . . . ?
O66 O39 O65 O12 -30(10) . . . . ?
O66 O39 O84 O16 -151(7) . . . . ?
O66 O39 O80 O16 82(13) . . . . ?
O66 O12 O65 O39 106(18) . . . . ?
O67 O7AA O3 O48 -167(6) . . . . ?
O67 O7AA O3 O13 -54(6) . . . 2_554 ?
O67 O7AA O3 O19 159(7) . . . . ?
O67 O7AA O3 O68 102(8) . . . . ?
O67 O7AA O19 O48 -133(18) . . . . ?
O67 O7AA O19 O3 -86(19) . . . . ?
O67 O7AA O19 O68 0(20) . . . . ?
O67 O7AA O68 O3 -120(7) . . . . ?
O67 O7AA O68 O19 180(6) . . . . ?
O70 O44 O47 O49 -49(6) . . . . ?
O70 O44 O49 O47 65(9) . . . . ?
O70 O47 O49 O44 -59(8) . . . . ?
O68 O7AA O3 O48 91(7) . . . . ?
O68 O7AA O3 O13 -155(7) . . . 2_554 ?
O68 O7AA O3 O19 57(5) . . . . ?
O68 O7AA O19 O48 -133(10) . . . . ?
O68 O7AA O19 O3 -85(7) . . . . ?
O68 O7AA O67 O13 127(7) . . . 2_554 ?
O68 O3 O19 O48 -153(9) . . . . ?
O68 O3 O19 O7AA 74(7) . . . . ?
C77 N8 C76 O77 -3(3) . . . . ?
O84 O39 O12 O39 -107(9) . . . 3_575 ?
O84 O39 O12 O16 -105(8) . . . 3_575 ?
O84 O39 O12 O65 138(11) . . . . ?
O84 O39 O12 O66 -2(12) . . . . ?
O84 O39 O16 O12 87(7) . . . 3_575 ?
O84 O39 O16 O80 -174(11) . . . . ?
O84 O39 O65 O12 -69(16) . . . . ?
O84 O39 O65 O66 -40(13) . . . . ?
O84 O39 O66 O12 179(9) . . . . ?
O84 O39 O66 O65 159(7) . . . . ?
O84 O39 O80 O16 4(9) . . . . ?
O84 O16 O80 O39 -18(37) . . . . ?
O11 O56 O60 O20 60(9) . . . . ?
O80 O39 O12 O39 119(7) . . . 3_575 ?
O80 O39 O12 O16 121(6) . . . 3_575 ?
O80 O39 O12 O65 4(13) . . . . ?
O80 O39 O12 O66 -136(8) . . . . ?
O80 O39 O16 O12 -99(7) . . . 3_575 ?
O80 O39 O16 O84 174(11) . . . . ?
O80 O39 O65 O12 -177(10) . . . . ?
O80 O39 O65 O66 -147(5) . . . . ?
O80 O39 O66 O12 98(12) . . . . ?
O80 O39 O66 O65 78(11) . . . . ?
O80 O39 O84 O16 -4(7) . . . . ?
O80 O16 O84 O39 19(38) . . . . ?
O20 O60 O11 O56 -116(9) . . . . ?
O20 O60 O11 O59 -10(10) . . . . ?
O20 O60 O11 O57 147(9) . . . . ?
C3 N0AA C4AA O85 169(3) . . . . ?
C6 N0AA C4AA O85 8(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_DEA_hydoughnut-1
_database_code_depnum_ccdc_archive 'CCDC 1054098'
_audit_update_record             
;
2015-03-16 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;
_audit_creation_date             2015-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H32 Cl4 O64 V16, 4(C4 H12 N), 17.5(O)'
_chemical_formula_sum            'C80 H80 Cl4 N4 O81.50 V16'
_chemical_formula_weight         3358.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0010 0.0010 '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'
Cl Cl 0.0880 0.0850 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0020 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0050 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.2060 0.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'-x, y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'x, -y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   14.9098(9)
_cell_length_b                   14.9098(9)
_cell_length_c                   38.069(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8462.8(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7134
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.08
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.7437
_exptl_absorpt_correction_T_min  0.6679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1183 before and 0.0895 after correction.
The Ratio of minimum to maximum transmission is 0.8981.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1153
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            55527
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        15.821
_diffrn_reflns_theta_max         15.821
_diffrn_reflns_theta_min         1.069
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEX-II CCD'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.518
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1101
_reflns_number_total             1527
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         1527
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0753
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1473P)²+13.2872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2364
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H13A-H14A
 -2.2 with sigma of 0.02
 N1AA-C13_$3
 1.5 with sigma of 0.02
 C14-C13 = N1AA-C13
 1.5 with sigma of 0.02
 C50_$1-C50_$2
 2.5 with sigma of 0.02
 C50-C52
 1.5 with sigma of 0.02
 N3-C50
 1.47 with sigma of 0.02
 N1AA-C14
 2.5 with sigma of 0.04
 N3-C52
 2.47 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C13 \\sim N1AA \\sim C14: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C50 \\sim C52: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C50 \\sim O1 \\sim O2: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
4. Others
 Fixed Sof: O11(0.5) Cl1(0.125) O3(0.5) O4(0.5) C12(0.5) O12(0.25) O40(0.25)
 C13(0.25) H13A(0.25) H13B(0.25) N1AA(0.125) H1AA(0.125) H1AB(0.125) C14(0.25)
 H14A(0.25) H14B(0.25) H14C(0.25) C50(0.25) H50B(0.25) H50A(0.25) N3(0.125)
 H3A(0.125) H3B(0.125) C52(0.25) H52A(0.25) H52B(0.25) H52C(0.25) O13(0.01563)
 O14(0.125) O19(0.0625) O20(0.0625) O21(0.03125) O23(0.0625) O24(0.0625)
 O22(0.125) O27(0.03125) O26(0.03125) O29(0.0625) O32(0.01563) O33(0.01563)
 O34(0.03125) O1(0.03125) O2(0.0625) O6(0.0625) O35(0.0625) O36(0.00781)
 O37(0.00781) O39(0.125)
5.a Riding coordinates:
 C13(H13A,H13B), N1AA(H1AA,H1AB), C50(H50B,H50A), N3(H3A,H3B), C52(H52A,H52B,
 H52C)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C10(H10)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
V1 V 0.15444(11) 0.0000 0.20624(4) 0.0756(8) Uani 1 2 d S T P . .
V2 V 0.15707(17) 0.5000 0.0000 0.0861(9) Uani 1 4 d S T P . .
Cl3 Cl 0.0000 0.0000 0.16266(11) 0.0636(12) Uani 1 8 d S T P . .
V4 V 0.0000 0.5000 0.06049(7) 0.0868(10) Uani 1 4 d S T P . .
O41 O 0.1928(3) 0.0858(3) 0.16788(11) 0.0694(12) Uani 1 1 d . . . A 1
O42 O 0.2442(5) 0.0000 0.22892(17) 0.091(2) Uani 1 2 d S T P A .
C4 C 0.1560(4) 0.1560(4) 0.1569(2) 0.068(2) Uani 1 2 d S T P A 1
O5 O 0.0922(3) 0.0922(3) 0.22535(16) 0.0812(19) Uani 1 2 d S T P A .
C6 C 0.2035(4) 0.2035(4) 0.1263(2) 0.066(2) Uani 1 2 d S T P . .
H6 H 0.1784 0.1784 0.1464 0.079 Uiso 1 2 calc RS T P A 2
C9 C 0.1664(5) 0.2778(5) 0.1114(2) 0.086(2) Uani 1 1 d . . . . .
H9 H 0.1139 0.3019 0.1206 0.103 Uiso 1 1 calc R . . . .
C10 C 0.2861(6) 0.2861(6) 0.0706(3) 0.101(4) Uani 1 2 d S T P . .
H10 H 0.3186 0.3186 0.0540 0.122 Uiso 1 2 calc RS T P . .
O11 O 0.0909(6) 0.4381(5) 0.0357(2) 0.081(3) Uani 0.5 1 d . . . . .
Cl1 Cl 0.0000 0.3993(4) 0.0000 0.0649(16) Uani 0.5 4 d S T P . .
C11 C 0.2059(6) 0.3166(5) 0.0833(2) 0.101(3) Uani 1 1 d . . . . .
O3 O 0.0868(5) 0.4175(5) 0.0755(2) 0.062(2) Uani 0.5 1 d . . . . .
O4 O 0.1934(6) 0.4160(6) 0.0347(2) 0.074(2) Uani 0.5 1 d . . . . .
C12 C 0.1570(9) 0.3861(8) 0.0625(3) 0.061(3) Uani 0.5 1 d . . . . .
O12 O 0.0000 0.4276(7) 0.0949(3) 0.082(4) Uani 0.5 2 d S T P . .
O40 O 0.2468(9) 0.4315(8) 0.0000 0.084(4) Uani 0.5 2 d S T P . .
C13 C 0.453(3) -0.068(3) 0.1796(11) 0.18(2) Uiso 0.25 1 d D U . B 1
H13A H 0.5000 -0.1031 0.1677 0.213 Uiso 0.5 2 d DRS T P B 1
H13B H 0.4114 -0.0435 0.1624 0.213 Uiso 0.25 1 d R . . B 1
N1AA N 0.5000 0.0000 0.2021(18) 0.30(3) Uiso 0.5 4 d DS TU P B 1
H1AA H 0.5431 -0.0253 0.2134 0.362 Uiso 0.125 1 d R . . B 1
H1AB H 0.4569 0.0253 0.2134 0.362 Uiso 0.125 1 d R . . B 1
C14 C 0.406(3) -0.138(3) 0.2009(13) 0.19(2) Uiso 0.25 1 d D U . B 1
H14A H 0.4488 -0.1681 0.2155 0.292 Uiso 0.25 1 calc DGR . . B 1
H14B H 0.3777 -0.1799 0.1855 0.292 Uiso 0.25 1 calc GR . . B 1
H14C H 0.3615 -0.1095 0.2154 0.292 Uiso 0.25 1 calc GR . . B 1
C50 C 0.247(3) -0.316(3) 0.2221(8) 0.166(17) Uiso 0.25 1 d D U . C 2
H50B H 0.2010 -0.3010 0.2050 0.199 Uiso 0.25 1 d R . . C 2
H50A H 0.2345 -0.3744 0.2320 0.199 Uiso 0.25 1 d R . . C 2
N3 N 0.2500 -0.2500 0.2500 0.21(3) Uiso 0.5 4 d DS T P C 2
H3A H 0.2408 -0.2000 0.2393 0.255 Uiso 0.125 1 d R . . C 2
H3B H 0.3000 -0.2592 0.2607 0.255 Uiso 0.125 1 d R . . C 2
C52 C 0.339(3) -0.319(4) 0.2055(11) 0.25(2) Uiso 0.25 1 d D U . C 2
H52A H 0.3405 -0.3620 0.1868 0.374 Uiso 0.25 1 d R . . C 2
H52B H 0.3509 -0.2601 0.1961 0.374 Uiso 0.25 1 d R . . C 2
H52C H 0.3838 -0.3335 0.2227 0.374 Uiso 0.25 1 d R . . C 2
O13 O 0.5000 0.5000 0.0000 0.17(7) Uiso 0.2501 16 d S T P . .
O14 O 0.146(4) 0.210(3) 0.0000 0.21(2) Uiso 0.25 2 d S T P . .
O19 O 0.587(6) 0.5000 -0.067(2) 0.12(2) Uiso 0.125 2 d S T P . .
O20 O 0.0000 0.066(8) 0.077(3) 0.23(6) Uiso 0.125 2 d S T P . .
O21 O 0.0000 0.280(5) 0.0000 0.10(2) Uiso 0.125 4 d S T P . .
O23 O 0.0000 0.133(7) 0.086(3) 0.15(3) Uiso 0.125 2 d S T P . .
O24 O 0.078(4) 0.078(4) 0.074(3) 0.16(3) Uiso 0.125 2 d S T P . .
O22 O 0.0000 0.165(8) 0.061(3) 0.30(6) Uiso 0.25 2 d S T P . .
O27 O 0.5000 -0.5000 0.206(3) 0.21(4) Uiso 0.25 8 d S T P . .
O26 O 0.5000 0.415(12) -0.090(6) 0.15(6) Uiso 0.0625 2 d S T P . .
O29 O 0.5000 0.559(5) -0.031(2) 0.17(4) Uiso 0.125 2 d S T P . .
O32 O 0.5000 0.0000 0.2500 0.19(8) Uiso 0.125 8 d S T P D 3
O33 O 0.540(9) 0.540(9) 0.0000 0.09(5) Uiso 0.0625 4 d S T P . .
O34 O 0.554(7) 0.446(7) -0.057(4) 0.11(4) Uiso 0.0625 2 d S T P . .
O1 O 0.287(5) -0.287(5) 0.235(3) 0.07(2) Uiso 0.0625 2 d S TU P E 3
O2 O 0.232(6) -0.295(7) 0.239(2) 0.083(19) Uiso 0.0625 1 d . U . E 3
O6 O 0.5000 -0.118(7) 0.164(3) 0.18(3) Uiso 0.125 2 d S T P F 3
O35 O 0.023(12) 0.212(9) 0.049(3) 0.17(6) Uiso 0.0625 1 d . . . . .
O36 O 0.5000 0.5000 -0.110(13) 0.2(2) Uiso 0.0625 8 d S T P . .
O37 O 0.5000 0.5000 -0.096(10) 0.11(11) Uiso 0.0625 8 d S T P . .
O39 O 0.449(5) 0.0000 0.1667(18) 0.27(3) Uiso 0.25 2 d S T P G 3


_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
V1 O41 2.024(5) . ?
V1 O41 2.024(5) 22 ?
V1 O42 1.593(6) . ?
V1 O5 1.811(3) . ?
V1 O5 1.811(3) 4 ?
V2 O11 1.916(9) 22_565 ?
V2 O11 1.916(9) 5_565 ?
V2 O11 1.916(9) . ?
V2 O11 1.916(9) 19 ?
V2 Cl1 2.782(4) . ?
V2 Cl1 2.782(4) 17_565 ?
V2 O4 1.899(9) 22_565 ?
V2 O4 1.899(9) 19 ?
V2 O4 1.899(9) . ?
V2 O4 1.899(9) 5_565 ?
V2 O40 1.683(11) . ?
V2 O40 1.683(11) 5_565 ?
V4 O11 1.893(9) 3_565 ?
V4 O11 1.893(9) 22_565 ?
V4 O11 1.893(9) 21 ?
V4 O11 1.893(9) . ?
V4 Cl1 2.749(4) . ?
V4 Cl1 2.749(4) 17_565 ?
V4 O3 1.876(8) 3_565 ?
V4 O3 1.876(8) . ?
V4 O3 1.876(8) 22_565 ?
V4 O3 1.876(8) 21 ?
V4 O12 1.697(11) . ?
V4 O12 1.697(11) 3_565 ?
O41 C4 1.254(5) . ?
C4 O41 1.254(5) 24 ?
C4 C6 1.536(12) . ?
O5 V1 1.811(3) 2 ?
C6 H6 0.9300 . ?
C6 C9 1.361(8) . ?
C6 C9 1.362(8) 24 ?
C9 H9 0.9300 . ?
C9 C11 1.352(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(10) 24 ?
C10 C11 1.368(10) . ?
O11 Cl1 2.004(9) . ?
O11 O3 1.549(11) . ?
O11 O4 1.563(12) . ?
O11 C12 1.616(15) . ?
Cl1 V2 2.782(4) 17_565 ?
Cl1 V4 2.749(4) 17_565 ?
Cl1 O11 2.004(9) 6 ?
Cl1 O11 2.004(9) 19 ?
Cl1 O11 2.004(9) 21 ?
Cl1 O21 1.77(8) . ?
C11 C12 1.494(14) . ?
O3 C12 1.250(13) . ?
O3 O12 1.498(10) . ?
O4 C12 1.269(14) . ?
O4 O40 1.559(12) . ?
O12 O3 1.498(10) 21 ?
O40 O4 1.559(12) 19 ?
C13 C13 2.02(9) 22 ?
C13 C13 1.40(10) 21_655 ?
C13 H13A 0.9864 . ?
C13 H13B 0.9702 . ?
C13 N1AA 1.496(15) . ?
C13 C14 1.49(2) . ?
N1AA C13 1.496(15) 21_655 ?
N1AA C13 1.496(15) 3_655 ?
N1AA C13 1.496(15) 22 ?
N1AA H1AA 0.8600 . ?
N1AA H1AB 0.8600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C50 C50 1.45(7) 23 ?
C50 H50B 0.9701 . ?
C50 H50A 0.9698 . ?
C50 N3 1.446(17) . ?
C50 C52 1.51(2) . ?
C50 C52 1.29(6) 23 ?
N3 C50 1.446(18) 25_545 ?
N3 C50 1.446(18) 23 ?
N3 C50 1.446(17) 15_545 ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
C52 C50 1.29(6) 23 ?
C52 C52 0.43(13) 23 ?
C52 H52A 0.9599 . ?
C52 H52B 0.9599 . ?
C52 H52C 0.9603 . ?
O13 O29 1.46(8) 18_565 ?
O13 O29 1.46(8) 20_655 ?
O13 O29 1.46(8) . ?
O13 O29 1.46(8) 4_565 ?
O13 O29 1.46(8) 2_655 ?
O13 O29 1.46(8) 17_665 ?
O13 O29 1.46(8) 3_665 ?
O13 O29 1.46(8) 19 ?
O13 O33 0.8(2) 18_565 ?
O13 O33 0.8(2) 17_665 ?
O13 O33 0.8(2) 2_655 ?
O13 O33 0.8(2) . ?
O14 O14 1.36(9) 7 ?
O19 O26 0.90(19) 2_655 ?
O19 O29 1.43(10) 4_565 ?
O19 O34 1.01(7) 2_655 ?
O19 O34 1.01(7) . ?
O19 O37 1.7(3) . ?
O20 O20 1.40(17) 4 ?
O20 O20 1.40(17) 2 ?
O20 O23 1.05(13) . ?
O20 O24 1.18(8) 2 ?
O20 O24 1.18(8) . ?
O20 O22 1.60(13) . ?
O23 O24 1.50(7) 2 ?
O23 O24 1.50(7) . ?
O23 O22 1.05(13) . ?
O24 O20 1.18(8) 4 ?
O24 O23 1.50(7) 4 ?
O24 O22 1.81(9) . ?
O24 O22 1.81(10) 4 ?
O22 O24 1.81(9) 2 ?
O22 O35 0.90(17) 21 ?
O22 O35 0.90(17) . ?
O26 O19 0.90(19) 4_565 ?
O26 O26 1.8(3) 4_565 ?
O26 O26 1.8(3) 2_655 ?
O26 O34 1.6(2) . ?
O26 O34 1.6(2) 4_565 ?
O26 O36 1.5(3) . ?
O26 O37 1.28(19) . ?
O29 O19 1.43(10) 2_655 ?
O29 O29 1.24(10) 2_655 ?
O29 O29 1.24(10) 4_565 ?
O29 O29 1.76(14) 3_665 ?
O29 O33 1.34(8) . ?
O29 O33 1.34(8) 2_655 ?
O29 O34 1.29(11) 3_665 ?
O29 O34 1.29(11) 2_655 ?
O33 O29 1.34(8) 19 ?
O33 O29 1.34(8) 18_565 ?
O33 O29 1.34(8) 4_565 ?
O33 O33 1.7(4) 17_665 ?
O33 O33 1.2(3) 18_565 ?
O33 O33 1.2(3) 2_655 ?
O34 O19 1.01(7) 4_565 ?
O34 O26 1.6(2) 2_655 ?
O34 O29 1.29(11) 4_565 ?
O34 O29 1.29(11) 3_665 ?
O34 O34 1.6(2) 2_655 ?
O34 O34 1.6(2) 4_565 ?
O1 O2 0.85(9) 23 ?
O1 O2 1.60(14) 25_545 ?
O1 O2 0.85(9) . ?
O1 O2 1.60(14) 15_545 ?
O2 O1 1.60(14) 25_545 ?
O2 O2 1.7(2) 25_545 ?
O2 O2 1.00(16) 15_545 ?
O2 O2 1.3(2) 23 ?
O35 O35 0.7(3) 21 ?
O36 O26 1.5(3) 2_655 ?
O36 O26 1.5(3) 4_565 ?
O36 O26 1.5(3) 3_665 ?
O36 O37 0.6(6) . ?
O37 O19 1.7(3) 3_665 ?
O37 O19 1.7(3) 4_565 ?
O37 O19 1.7(3) 2_655 ?
O37 O26 1.28(19) 4_565 ?
O37 O26 1.28(19) 2_655 ?
O37 O26 1.28(19) 3_665 ?
O39 O39 1.52(14) 3_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
O41 V1 O41 78.4(2) 22 . ?
O42 V1 O41 98.8(2) . . ?
O42 V1 O41 98.8(2) . 22 ?
O42 V1 O5 102.3(2) . . ?
O42 V1 O5 102.3(2) . 4 ?
O5 V1 O41 87.4(2) . . ?
O5 V1 O41 156.1(2) . 22 ?
O5 V1 O41 87.4(2) 4 22 ?
O5 V1 O41 156.1(2) 4 . ?
O5 V1 O5 98.8(4) 4 . ?
O11 V2 O11 90.3(5) 5_565 22_565 ?
O11 V2 O11 57.7(5) . 22_565 ?
O11 V2 O11 118.0(5) 19 22_565 ?
O11 V2 O11 90.3(5) . 19 ?
O11 V2 O11 57.7(5) 19 5_565 ?
O11 V2 O11 118.0(5) . 5_565 ?
O11 V2 Cl1 80.0(3) 5_565 . ?
O11 V2 Cl1 46.1(3) 22_565 17_565 ?
O11 V2 Cl1 46.1(3) 19 . ?
O11 V2 Cl1 80.0(3) . 17_565 ?
O11 V2 Cl1 46.1(3) . . ?
O11 V2 Cl1 80.0(3) 19 17_565 ?
O11 V2 Cl1 46.1(3) 5_565 17_565 ?
O11 V2 Cl1 80.0(3) 22_565 . ?
Cl1 V2 Cl1 65.3(2) 17_565 . ?
O4 V2 O11 108.7(3) . 19 ?
O4 V2 O11 108.7(3) 19 . ?
O4 V2 O11 48.4(4) 22_565 22_565 ?
O4 V2 O11 108.7(3) 22_565 5_565 ?
O4 V2 O11 48.4(4) 5_565 5_565 ?
O4 V2 O11 163.3(4) 19 22_565 ?
O4 V2 O11 88.4(4) 5_565 19 ?
O4 V2 O11 88.4(4) 22_565 . ?
O4 V2 O11 88.4(4) . 22_565 ?
O4 V2 O11 88.4(4) 19 5_565 ?
O4 V2 O11 163.3(4) 5_565 . ?
O4 V2 O11 163.3(4) . 5_565 ?
O4 V2 O11 48.4(4) . . ?
O4 V2 O11 48.4(4) 19 19 ?
O4 V2 O11 108.7(3) 5_565 22_565 ?
O4 V2 O11 163.3(4) 22_565 19 ?
O4 V2 Cl1 83.3(3) 19 . ?
O4 V2 Cl1 83.3(3) 5_565 17_565 ?
O4 V2 Cl1 126.6(3) 22_565 . ?
O4 V2 Cl1 126.6(3) 5_565 . ?
O4 V2 Cl1 126.6(3) . 17_565 ?
O4 V2 Cl1 83.3(3) 22_565 17_565 ?
O4 V2 Cl1 126.6(3) 19 17_565 ?
O4 V2 Cl1 83.3(3) . . ?
O4 V2 O4 146.9(5) 22_565 19 ?
O4 V2 O4 146.9(5) 5_565 . ?
O4 V2 O4 88.1(5) 19 . ?
O4 V2 O4 88.1(5) 22_565 5_565 ?
O4 V2 O4 82.6(5) 22_565 . ?
O4 V2 O4 82.6(5) 19 5_565 ?
O40 V2 O11 134.6(3) 5_565 . ?
O40 V2 O11 96.7(4) 5_565 22_565 ?
O40 V2 O11 134.6(3) . 5_565 ?
O40 V2 O11 96.7(4) . 19 ?
O40 V2 O11 134.6(3) . 22_565 ?
O40 V2 O11 96.7(4) . . ?
O40 V2 O11 134.6(3) 5_565 19 ?
O40 V2 O11 96.7(4) 5_565 5_565 ?
O40 V2 Cl1 175.3(5) 5_565 . ?
O40 V2 Cl1 110.0(5) 5_565 17_565 ?
O40 V2 Cl1 110.0(5) . . ?
O40 V2 Cl1 175.3(5) . 17_565 ?
O40 V2 O4 51.2(3) . . ?
O40 V2 O4 100.0(4) . 22_565 ?
O40 V2 O4 100.0(4) 5_565 . ?
O40 V2 O4 100.0(4) . 5_565 ?
O40 V2 O4 51.2(3) 5_565 5_565 ?
O40 V2 O4 51.2(3) 5_565 22_565 ?
O40 V2 O4 51.2(3) . 19 ?
O40 V2 O4 100.0(4) 5_565 19 ?
O40 V2 O40 74.7(10) 5_565 . ?
O11 V4 O11 91.5(5) 21 . ?
O11 V4 O11 58.4(5) 21 3_565 ?
O11 V4 O11 120.1(6) 3_565 . ?
O11 V4 O11 58.4(5) 22_565 . ?
O11 V4 O11 91.5(5) 3_565 22_565 ?
O11 V4 O11 120.1(6) 21 22_565 ?
O11 V4 Cl1 81.3(3) 3_565 . ?
O11 V4 Cl1 81.3(3) 21 17_565 ?
O11 V4 Cl1 46.8(3) 21 . ?
O11 V4 Cl1 81.3(3) 22_565 . ?
O11 V4 Cl1 81.3(3) . 17_565 ?
O11 V4 Cl1 46.8(3) 3_565 17_565 ?
O11 V4 Cl1 46.8(3) 22_565 17_565 ?
O11 V4 Cl1 46.8(3) . . ?
Cl1 V4 Cl1 66.2(2) 17_565 . ?
O3 V4 O11 48.5(3) 3_565 3_565 ?
O3 V4 O11 109.1(3) . 21 ?
O3 V4 O11 165.2(4) 22_565 21 ?
O3 V4 O11 48.5(3) 22_565 22_565 ?
O3 V4 O11 88.7(4) . 22_565 ?
O3 V4 O11 109.1(3) 22_565 3_565 ?
O3 V4 O11 165.2(4) 3_565 . ?
O3 V4 O11 48.5(3) . . ?
O3 V4 O11 165.2(4) 21 22_565 ?
O3 V4 O11 109.1(3) 3_565 22_565 ?
O3 V4 O11 88.7(4) 22_565 . ?
O3 V4 O11 88.7(4) 21 3_565 ?
O3 V4 O11 109.1(3) 21 . ?
O3 V4 O11 165.2(4) . 3_565 ?
O3 V4 O11 48.5(3) 21 21 ?
O3 V4 O11 88.7(4) 3_565 21 ?
O3 V4 Cl1 84.1(3) 22_565 17_565 ?
O3 V4 Cl1 84.1(3) 21 . ?
O3 V4 Cl1 84.1(3) . . ?
O3 V4 Cl1 84.1(3) 3_565 17_565 ?
O3 V4 Cl1 127.9(3) 3_565 . ?
O3 V4 Cl1 127.9(3) . 17_565 ?
O3 V4 Cl1 127.9(3) 22_565 . ?
O3 V4 Cl1 127.9(3) 21 17_565 ?
O3 V4 O3 82.0(5) 22_565 . ?
O3 V4 O3 82.0(5) 21 3_565 ?
O3 V4 O3 144.5(5) 22_565 21 ?
O3 V4 O3 87.3(5) 21 . ?
O3 V4 O3 144.5(5) 3_565 . ?
O3 V4 O3 87.3(5) 22_565 3_565 ?
O12 V4 O11 134.1(3) . 22_565 ?
O12 V4 O11 94.3(4) 3_565 3_565 ?
O12 V4 O11 134.1(3) . 3_565 ?
O12 V4 O11 134.1(3) 3_565 21 ?
O12 V4 O11 94.3(4) 3_565 22_565 ?
O12 V4 O11 94.3(4) . . ?
O12 V4 O11 94.3(4) . 21 ?
O12 V4 O11 134.1(3) 3_565 . ?
O12 V4 Cl1 173.6(5) . 17_565 ?
O12 V4 Cl1 107.4(4) . . ?
O12 V4 Cl1 173.6(5) 3_565 . ?
O12 V4 Cl1 107.4(4) 3_565 17_565 ?
O12 V4 O3 100.5(4) 3_565 21 ?
O12 V4 O3 100.5(4) . 22_565 ?
O12 V4 O3 49.3(3) . 21 ?
O12 V4 O3 100.5(4) . 3_565 ?
O12 V4 O3 49.2(3) 3_565 22_565 ?
O12 V4 O3 100.5(4) 3_565 . ?
O12 V4 O3 49.3(3) . . ?
O12 V4 O3 49.2(3) 3_565 3_565 ?
O12 V4 O12 79.0(9) 3_565 . ?
C4 O41 V1 130.2(5) . . ?
O41 C4 O41 128.2(9) . 24 ?
O41 C4 C6 115.9(4) . . ?
O41 C4 C6 115.9(4) 24 . ?
V1 O5 V1 128.1(4) 2 . ?
C9 C6 C4 120.2(5) . . ?
C9 C6 C4 120.2(5) 24 . ?
C9 C6 H6 120.4 . . ?
C9 C6 H6 120.4 24 . ?
C9 C6 C9 119.2(9) . 24 ?
C6 C9 H9 120.0 . . ?
C11 C9 C6 120.0(7) . . ?
C11 C9 H9 120.0 . . ?
C11 C10 H10 121.4 . . ?
C11 C10 H10 121.4 24 . ?
C11 C10 C11 117.1(11) . 24 ?
V2 O11 Cl1 90.4(4) . . ?
V4 O11 V2 119.2(4) . . ?
V4 O11 Cl1 89.7(4) . . ?
O3 O11 V2 144.1(6) . . ?
O3 O11 V4 65.1(4) . . ?
O3 O11 Cl1 125.5(6) . . ?
O3 O11 O4 91.2(7) . . ?
O3 O11 C12 46.5(5) . . ?
O4 O11 V2 65.3(5) . . ?
O4 O11 V4 144.5(7) . . ?
O4 O11 Cl1 125.7(6) . . ?
O4 O11 C12 47.0(6) . . ?
C12 O11 V2 111.4(7) . . ?
C12 O11 V4 110.8(7) . . ?
C12 O11 Cl1 134.6(6) . . ?
V2 Cl1 V2 114.7(2) . 17_565 ?
V4 Cl1 V2 72.86(10) 17_565 17_565 ?
V4 Cl1 V2 72.86(10) 17_565 . ?
V4 Cl1 V2 72.86(10) . 17_565 ?
V4 Cl1 V2 72.86(10) . . ?
V4 Cl1 V4 113.8(2) . 17_565 ?
O11 Cl1 V2 114.5(3) 19 17_565 ?
O11 Cl1 V2 43.5(3) . . ?
O11 Cl1 V2 114.5(3) 6 . ?
O11 Cl1 V2 43.5(3) 21 17_565 ?
O11 Cl1 V2 114.5(3) . 17_565 ?
O11 Cl1 V2 43.5(3) 19 . ?
O11 Cl1 V2 43.5(3) 6 17_565 ?
O11 Cl1 V2 114.5(3) 21 . ?
O11 Cl1 V4 43.5(3) . . ?
O11 Cl1 V4 114.2(3) . 17_565 ?
O11 Cl1 V4 114.2(3) 21 17_565 ?
O11 Cl1 V4 114.2(3) 6 . ?
O11 Cl1 V4 43.5(3) 21 . ?
O11 Cl1 V4 43.5(3) 19 17_565 ?
O11 Cl1 V4 114.2(3) 19 . ?
O11 Cl1 V4 43.5(3) 6 17_565 ?
O11 Cl1 O11 85.2(5) 6 19 ?
O11 Cl1 O11 85.3(5) 19 . ?
O11 Cl1 O11 146.5(5) 6 . ?
O11 Cl1 O11 85.2(5) 21 . ?
O11 Cl1 O11 146.5(5) 19 21 ?
O11 Cl1 O11 85.3(5) 6 21 ?
O21 Cl1 V2 122.66(11) . . ?
O21 Cl1 V2 122.66(11) . 17_565 ?
O21 Cl1 V4 123.10(11) . 17_565 ?
O21 Cl1 V4 123.10(11) . . ?
O21 Cl1 O11 106.8(3) . 6 ?
O21 Cl1 O11 106.8(3) . . ?
O21 Cl1 O11 106.8(3) . 21 ?
O21 Cl1 O11 106.8(3) . 19 ?
C9 C11 C10 121.2(8) . . ?
C9 C11 C12 120.3(9) . . ?
C10 C11 C12 118.0(9) . . ?
O11 O3 V4 66.3(4) . . ?
C12 O3 V4 134.6(8) . . ?
C12 O3 O11 69.6(7) . . ?
C12 O3 O12 163.3(10) . . ?
O12 O3 V4 59.2(5) . . ?
O12 O3 O11 119.8(7) . . ?
O11 O4 V2 66.4(5) . . ?
C12 O4 V2 133.6(8) . . ?
C12 O4 O11 68.7(8) . . ?
C12 O4 O40 167.4(10) . . ?
O40 O4 V2 57.2(5) . . ?
O40 O4 O11 119.2(8) . . ?
C11 C12 O11 164.7(9) . . ?
O3 C12 O11 63.9(7) . . ?
O3 C12 C11 117.2(10) . . ?
O3 C12 O4 123.9(12) . . ?
O4 C12 O11 64.3(7) . . ?
O4 C12 C11 118.5(11) . . ?
O3 O12 V4 71.6(5) 21 . ?
O3 O12 V4 71.6(5) . . ?
O3 O12 O3 119.7(11) 21 . ?
O4 O40 V2 71.6(5) 19 . ?
O4 O40 V2 71.6(5) . . ?
O4 O40 O4 115.7(10) 19 . ?
C13 C13 C13 89.999(8) 21_655 22 ?
C13 C13 H13A 44.8 21_655 . ?
C13 C13 H13A 122.3 22 . ?
C13 C13 H13B 68.2 22 . ?
C13 C13 H13B 129.8 21_655 . ?
C13 C13 N1AA 62(2) 21_655 . ?
C13 C13 C14 118(3) 21_655 . ?
H13A C13 H13B 110.1 . . ?
N1AA C13 C13 48(2) . 22 ?
N1AA C13 H13A 106.9 . . ?
N1AA C13 H13B 115.7 . . ?
C14 C13 C13 134(3) . 22 ?
C14 C13 H13A 102.1 . . ?
C14 C13 H13B 108.9 . . ?
C14 C13 N1AA 112(3) . . ?
C13 N1AA C13 110(5) 21_655 22 ?
C13 N1AA C13 85(5) . 22 ?
C13 N1AA C13 56(4) 3_655 22 ?
C13 N1AA C13 110(5) . 3_655 ?
C13 N1AA C13 85(5) 3_655 21_655 ?
C13 N1AA C13 56(4) . 21_655 ?
C13 N1AA H1AA 103.4 3_655 . ?
C13 N1AA H1AA 158.6 22 . ?
C13 N1AA H1AA 68.9 21_655 . ?
C13 N1AA H1AA 109.8 . . ?
C13 N1AA H1AB 109.8 3_655 . ?
C13 N1AA H1AB 68.9 22 . ?
C13 N1AA H1AB 158.6 21_655 . ?
C13 N1AA H1AB 103.4 . . ?
H1AA N1AA H1AB 120.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C50 C50 H50B 109.7 23 . ?
C50 C50 H50A 140.5 23 . ?
C50 C50 C52 52(2) 23 . ?
H50B C50 H50A 109.5 . . ?
N3 C50 C50 59.8(13) . 23 ?
N3 C50 H50B 111.2 . . ?
N3 C50 H50A 109.4 . . ?
N3 C50 C52 107(3) . . ?
C52 C50 C50 67(3) 23 23 ?
C52 C50 H50B 111.5 . . ?
C52 C50 H50B 108.5 23 . ?
C52 C50 H50A 96.1 23 . ?
C52 C50 H50A 108.0 . . ?
C52 C50 N3 121(5) 23 . ?
C52 C50 C52 15(5) 23 . ?
C50 N3 C50 180.0 15_545 23 ?
C50 N3 C50 120(3) 15_545 . ?
C50 N3 C50 120(3) 25_545 23 ?
C50 N3 C50 60(3) 15_545 25_545 ?
C50 N3 C50 180.0(16) . 25_545 ?
C50 N3 C50 60(3) . 23 ?
C50 N3 H3A 103.7 . . ?
C50 N3 H3A 105.4 15_545 . ?
C50 N3 H3A 74.6 23 . ?
C50 N3 H3A 76.3 25_545 . ?
C50 N3 H3B 103.7 15_545 . ?
C50 N3 H3B 74.6 25_545 . ?
C50 N3 H3B 76.3 23 . ?
C50 N3 H3B 105.4 . . ?
H3A N3 H3B 120.0 . . ?
C50 C52 C50 62(3) 23 . ?
C50 C52 H52A 110.4 . . ?
C50 C52 H52A 157.9 23 . ?
C50 C52 H52B 107.2 . . ?
C50 C52 H52B 58.4 23 . ?
C50 C52 H52C 92.5 23 . ?
C50 C52 H52C 110.7 . . ?
C52 C52 C50 52(2) 23 . ?
C52 C52 C50 113(3) 23 23 ?
C52 C52 H52A 62.6 23 . ?
C52 C52 H52B 140.7 23 . ?
C52 C52 H52C 109.3 23 . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O29 O13 O29 106(6) 2_655 20_655 ?
O29 O13 O29 74(6) 2_655 4_565 ?
O29 O13 O29 50(4) . 2_655 ?
O29 O13 O29 130(4) 19 4_565 ?
O29 O13 O29 74(6) . 3_665 ?
O29 O13 O29 106(6) 3_665 17_665 ?
O29 O13 O29 50(4) 18_565 17_665 ?
O29 O13 O29 50(4) 2_655 3_665 ?
O29 O13 O29 50(4) . 4_565 ?
O29 O13 O29 106(6) . 19 ?
O29 O13 O29 50(4) 3_665 4_565 ?
O29 O13 O29 130(4) . 20_655 ?
O29 O13 O29 106(6) 18_565 4_565 ?
O29 O13 O29 74(6) 18_565 20_655 ?
O29 O13 O29 180.00(2) . 17_665 ?
O29 O13 O29 130(4) 3_665 20_655 ?
O29 O13 O29 50(4) 19 20_655 ?
O29 O13 O29 130(4) 2_655 19 ?
O29 O13 O29 180(4) 4_565 20_655 ?
O29 O13 O29 180(6) 3_665 19 ?
O29 O13 O29 130(4) 2_655 17_665 ?
O29 O13 O29 130(4) . 18_565 ?
O29 O13 O29 74(6) 19 17_665 ?
O29 O13 O29 180(4) 2_655 18_565 ?
O29 O13 O29 50(4) 20_655 17_665 ?
O29 O13 O29 130(4) 3_665 18_565 ?
O29 O13 O29 50(4) 19 18_565 ?
O29 O13 O29 130(4) 4_565 17_665 ?
O33 O13 O29 64.8(18) 18_565 18_565 ?
O33 O13 O29 115.2(18) 18_565 20_655 ?
O33 O13 O29 64.8(18) 18_565 17_665 ?
O33 O13 O29 115.2(18) 2_655 18_565 ?
O33 O13 O29 64.8(18) 18_565 3_665 ?
O33 O13 O29 64.8(18) . 18_565 ?
O33 O13 O29 64.8(18) 2_655 19 ?
O33 O13 O29 115.2(18) 17_665 . ?
O33 O13 O29 115.2(18) . 20_655 ?
O33 O13 O29 115.2(18) 18_565 . ?
O33 O13 O29 115.2(18) . 3_665 ?
O33 O13 O29 64.8(18) 2_655 . ?
O33 O13 O29 115.2(18) 17_665 19 ?
O33 O13 O29 64.8(18) . . ?
O33 O13 O29 115.2(18) 17_665 18_565 ?
O33 O13 O29 115.2(18) 17_665 4_565 ?
O33 O13 O29 64.8(18) 2_655 20_655 ?
O33 O13 O29 64.8(18) 18_565 4_565 ?
O33 O13 O29 64.8(18) 17_665 3_665 ?
O33 O13 O29 115.2(18) 2_655 4_565 ?
O33 O13 O29 115.2(18) 2_655 3_665 ?
O33 O13 O29 64.8(18) . 4_565 ?
O33 O13 O29 64.8(18) 17_665 17_665 ?
O33 O13 O29 64.8(18) 17_665 2_655 ?
O33 O13 O29 115.2(18) 2_655 17_665 ?
O33 O13 O29 115.2(18) 18_565 2_655 ?
O33 O13 O29 115.2(18) 18_565 19 ?
O33 O13 O29 64.8(18) 2_655 2_655 ?
O33 O13 O29 64.8(18) . 19 ?
O33 O13 O29 115.2(18) . 2_655 ?
O33 O13 O29 64.8(18) 17_665 20_655 ?
O33 O13 O29 115.2(18) . 17_665 ?
O33 O13 O33 180(10) 18_565 2_655 ?
O33 O13 O33 90.00(2) 17_665 18_565 ?
O33 O13 O33 90.00(6) 17_665 2_655 ?
O33 O13 O33 90.00(2) 2_655 . ?
O33 O13 O33 180(10) 17_665 . ?
O33 O13 O33 90.00(6) 18_565 . ?
O26 O19 O29 161(10) 2_655 4_565 ?
O26 O19 O34 110(10) 2_655 . ?
O26 O19 O34 110(10) 2_655 2_655 ?
O26 O19 O37 48(10) 2_655 . ?
O29 O19 O37 114(10) 4_565 . ?
O34 O19 O29 61(9) 2_655 4_565 ?
O34 O19 O29 61(9) . 4_565 ?
O34 O19 O34 106(10) 2_655 . ?
O34 O19 O37 82(10) . . ?
O34 O19 O37 82(10) 2_655 . ?
O20 O20 O20 90.00(3) 2 4 ?
O20 O20 O22 131(2) 4 . ?
O20 O20 O22 131(2) 2 . ?
O23 O20 O20 132(3) . 2 ?
O23 O20 O20 132(3) . 4 ?
O23 O20 O24 84(7) . 2 ?
O23 O20 O24 84(7) . . ?
O23 O20 O22 40(7) . . ?
O24 O20 O20 143(7) . 2 ?
O24 O20 O20 143(7) 2 4 ?
O24 O20 O20 54(6) 2 2 ?
O24 O20 O20 54(6) . 4 ?
O24 O20 O24 158(10) . 2 ?
O24 O20 O22 80(6) 2 . ?
O24 O20 O22 80(6) . . ?
O20 O23 O24 52(5) . 2 ?
O20 O23 O24 52(5) . . ?
O24 O23 O24 102(9) 2 . ?
O22 O23 O20 99(10) . . ?
O22 O23 O24 89(8) . . ?
O22 O23 O24 89(8) . 2 ?
O20 O24 O20 73(10) . 4 ?
O20 O24 O23 113(10) . 4 ?
O20 O24 O23 113(10) 4 . ?
O20 O24 O23 44(6) 4 4 ?
O20 O24 O23 44(6) . . ?
O20 O24 O22 60(5) 4 4 ?
O20 O24 O22 130(10) 4 . ?
O20 O24 O22 130(10) . 4 ?
O20 O24 O22 60(5) . . ?
O23 O24 O23 140(10) 4 . ?
O23 O24 O22 35(4) . . ?
O23 O24 O22 35(4) 4 4 ?
O23 O24 O22 173(8) 4 . ?
O23 O24 O22 173(8) . 4 ?
O22 O24 O22 149(10) 4 . ?
O20 O22 O24 40(4) . 2 ?
O20 O22 O24 40(4) . . ?
O23 O22 O20 40(8) . . ?
O23 O22 O24 56(6) . 2 ?
O23 O22 O24 56(6) . . ?
O24 O22 O24 80(8) . 2 ?
O35 O22 O20 155(10) . . ?
O35 O22 O20 155(10) 21 . ?
O35 O22 O23 144(10) . . ?
O35 O22 O23 144(10) 21 . ?
O35 O22 O24 158(10) . 2 ?
O35 O22 O24 117(10) . . ?
O35 O22 O24 117(10) 21 2 ?
O35 O22 O24 158(10) 21 . ?
O35 O22 O35 44(10) 21 . ?
O19 O26 O26 91(10) 4_565 4_565 ?
O19 O26 O26 91(10) 4_565 2_655 ?
O19 O26 O34 37(8) 4_565 . ?
O19 O26 O34 37(8) 4_565 4_565 ?
O19 O26 O36 123(10) 4_565 . ?
O19 O26 O37 101(10) 4_565 . ?
O26 O26 O26 90.00(3) 2_655 4_565 ?
O34 O26 O26 55(6) . 2_655 ?
O34 O26 O26 99(7) 4_565 2_655 ?
O34 O26 O26 99(7) . 4_565 ?
O34 O26 O26 55(6) 4_565 4_565 ?
O34 O26 O34 62(10) . 4_565 ?
O36 O26 O26 53(9) . 2_655 ?
O36 O26 O26 53(9) . 4_565 ?
O36 O26 O34 100(10) . 4_565 ?
O36 O26 O34 100(10) . . ?
O37 O26 O26 46(4) . 4_565 ?
O37 O26 O26 46(4) . 2_655 ?
O37 O26 O34 81(10) . . ?
O37 O26 O34 81(10) . 4_565 ?
O37 O26 O36 22(10) . . ?
O13 O29 O29 53(3) . 3_665 ?
O19 O29 O13 160(7) 2_655 . ?
O19 O29 O29 107(5) 2_655 3_665 ?
O29 O29 O13 64.8(18) 2_655 . ?
O29 O29 O13 64.8(18) 4_565 . ?
O29 O29 O19 102(3) 4_565 2_655 ?
O29 O29 O19 102(3) 2_655 2_655 ?
O29 O29 O29 45.000(14) 2_655 3_665 ?
O29 O29 O29 45.000(17) 4_565 3_665 ?
O29 O29 O29 90.00(3) 2_655 4_565 ?
O29 O29 O33 99(9) 2_655 . ?
O29 O29 O33 99(9) 4_565 2_655 ?
O29 O29 O33 62(3) 4_565 . ?
O29 O29 O33 62(3) 2_655 2_655 ?
O29 O29 O34 61(4) 4_565 2_655 ?
O29 O29 O34 114(7) 2_655 2_655 ?
O29 O29 O34 61(4) 2_655 3_665 ?
O29 O29 O34 114(7) 4_565 3_665 ?
O33 O29 O13 34(9) . . ?
O33 O29 O13 34(9) 2_655 . ?
O33 O29 O19 154(8) . 2_655 ?
O33 O29 O19 154(8) 2_655 2_655 ?
O33 O29 O29 78(8) . 3_665 ?
O33 O29 O29 78(8) 2_655 3_665 ?
O33 O29 O33 52(10) 2_655 . ?
O34 O29 O13 126(5) 3_665 . ?
O34 O29 O13 126(5) 2_655 . ?
O34 O29 O19 43(4) 2_655 2_655 ?
O34 O29 O19 43(4) 3_665 2_655 ?
O34 O29 O29 87(6) 2_655 3_665 ?
O34 O29 O29 87(6) 3_665 3_665 ?
O34 O29 O33 160(10) 3_665 . ?
O34 O29 O33 113(6) 3_665 2_655 ?
O34 O29 O33 160(10) 2_655 2_655 ?
O34 O29 O33 113(6) 2_655 . ?
O34 O29 O34 77(10) 3_665 2_655 ?
O13 O33 O29 81(9) . . ?
O13 O33 O29 81(9) . 19 ?
O13 O33 O29 81(9) . 18_565 ?
O13 O33 O29 81(9) . 4_565 ?
O13 O33 O33 0(10) . 17_665 ?
O13 O33 O33 45.00(4) . 18_565 ?
O13 O33 O33 45.00(4) . 2_655 ?
O29 O33 O29 55(5) . 4_565 ?
O29 O33 O29 55(5) 19 18_565 ?
O29 O33 O29 162(10) . 18_565 ?
O29 O33 O29 121(7) . 19 ?
O29 O33 O29 162(10) 4_565 19 ?
O29 O33 O29 121(7) 4_565 18_565 ?
O29 O33 O33 81(9) . 17_665 ?
O29 O33 O33 81(9) 19 17_665 ?
O29 O33 O33 81(9) 4_565 17_665 ?
O29 O33 O33 81(9) 18_565 17_665 ?
O33 O33 O29 102(8) 2_655 18_565 ?
O33 O33 O29 102(8) 18_565 . ?
O33 O33 O29 64(7) 18_565 4_565 ?
O33 O33 O29 102(8) 18_565 19 ?
O33 O33 O29 102(8) 2_655 4_565 ?
O33 O33 O29 64(7) 2_655 19 ?
O33 O33 O29 64(7) 2_655 . ?
O33 O33 O29 64(7) 18_565 18_565 ?
O33 O33 O33 44.999(19) 2_655 17_665 ?
O33 O33 O33 44.999(19) 18_565 17_665 ?
O33 O33 O33 90.0 18_565 2_655 ?
O19 O34 O19 130(10) . 4_565 ?
O19 O34 O26 33(8) 4_565 . ?
O19 O34 O26 33(8) . 2_655 ?
O19 O34 O26 101(10) . . ?
O19 O34 O26 101(10) 4_565 2_655 ?
O19 O34 O29 129(10) . 3_665 ?
O19 O34 O29 129(10) 4_565 4_565 ?
O19 O34 O29 76(8) . 4_565 ?
O19 O34 O29 76(8) 4_565 3_665 ?
O19 O34 O34 119(10) . 4_565 ?
O19 O34 O34 119(10) 4_565 2_655 ?
O19 O34 O34 37(10) . 2_655 ?
O19 O34 O34 37(10) 4_565 4_565 ?
O26 O34 O26 69(10) . 2_655 ?
O26 O34 O34 59(6) 2_655 2_655 ?
O26 O34 O34 107(7) . 2_655 ?
O26 O34 O34 59(6) . 4_565 ?
O26 O34 O34 107(7) 2_655 4_565 ?
O29 O34 O26 147(10) 3_665 2_655 ?
O29 O34 O26 107(6) 4_565 2_655 ?
O29 O34 O26 107(6) 3_665 . ?
O29 O34 O26 147(10) 4_565 . ?
O29 O34 O29 58(8) 4_565 3_665 ?
O29 O34 O34 93(6) 4_565 4_565 ?
O29 O34 O34 51(6) 3_665 4_565 ?
O29 O34 O34 51(6) 4_565 2_655 ?
O29 O34 O34 93(6) 3_665 2_655 ?
O34 O34 O34 90.00(3) 4_565 2_655 ?
O2 O1 O2 32(8) 23 25_545 ?
O2 O1 O2 32(8) . 15_545 ?
O2 O1 O2 49(8) 25_545 15_545 ?
O2 O1 O2 79(10) . 25_545 ?
O2 O1 O2 103(10) 23 . ?
O2 O1 O2 79(10) 23 15_545 ?
O1 O2 O1 101(10) . 25_545 ?
O1 O2 O2 71(10) . 25_545 ?
O1 O2 O2 38(9) . 23 ?
O1 O2 O2 30(3) 25_545 25_545 ?
O1 O2 O2 120(10) . 15_545 ?
O2 O2 O1 27(5) 15_545 25_545 ?
O2 O2 O1 65(4) 23 25_545 ?
O2 O2 O2 53(5) 15_545 25_545 ?
O2 O2 O2 90.00(3) 15_545 23 ?
O2 O2 O2 37(5) 23 25_545 ?
O35 O35 O22 68(10) 21 . ?
O26 O36 O26 118(10) 2_655 4_565 ?
O26 O36 O26 74(10) 3_665 2_655 ?
O26 O36 O26 74(10) . 4_565 ?
O26 O36 O26 74(10) . 2_655 ?
O26 O36 O26 118(10) . 3_665 ?
O26 O36 O26 74(10) 3_665 4_565 ?
O37 O36 O26 59(10) . 4_565 ?
O37 O36 O26 59(10) . . ?
O37 O36 O26 59(10) . 2_655 ?
O37 O36 O26 59(10) . 3_665 ?
O19 O37 O19 65(10) 2_655 3_665 ?
O19 O37 O19 65(10) 2_655 . ?
O19 O37 O19 99(10) 2_655 4_565 ?
O19 O37 O19 65(10) 4_565 . ?
O19 O37 O19 99(10) 3_665 . ?
O19 O37 O19 65(10) 3_665 4_565 ?
O26 O37 O19 32(10) 3_665 2_655 ?
O26 O37 O19 84(10) 4_565 4_565 ?
O26 O37 O19 131(10) 3_665 4_565 ?
O26 O37 O19 84(10) 3_665 . ?
O26 O37 O19 32(10) . 4_565 ?
O26 O37 O19 131(10) 4_565 . ?
O26 O37 O19 84(10) 2_655 4_565 ?
O26 O37 O19 84(10) 2_655 2_655 ?
O26 O37 O19 84(10) 4_565 2_655 ?
O26 O37 O19 32(10) 4_565 3_665 ?
O26 O37 O19 84(10) . . ?
O26 O37 O19 131(10) . 2_655 ?
O26 O37 O19 32(10) 2_655 . ?
O26 O37 O19 84(10) 3_665 3_665 ?
O26 O37 O19 131(10) 2_655 3_665 ?
O26 O37 O19 84(10) . 3_665 ?
O26 O37 O26 162(10) . 3_665 ?
O26 O37 O26 89(7) 3_665 4_565 ?
O26 O37 O26 89(7) . 4_565 ?
O26 O37 O26 89(7) . 2_655 ?
O26 O37 O26 162(10) 2_655 4_565 ?
O26 O37 O26 89(7) 3_665 2_655 ?
O36 O37 O19 130(10) . . ?
O36 O37 O19 130(10) . 4_565 ?
O36 O37 O19 130(10) . 2_655 ?
O36 O37 O19 130(10) . 3_665 ?
O36 O37 O26 99(10) . 2_655 ?
O36 O37 O26 99(10) . . ?
O36 O37 O26 99(10) . 4_565 ?
O36 O37 O26 99(10) . 3_665 ?

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
V1 O41 C4 O41 2.5(12) . . . 24 ?
V1 O41 C4 C6 -178.4(4) . . . . ?
V2 O11 O3 V4 106.0(9) . . . . ?
V2 O11 O3 C12 -62.9(11) . . . . ?
V2 O11 O3 O12 132.5(10) . . . . ?
V2 O11 O4 C12 168.0(7) . . . . ?
V2 O11 O4 O40 -22.8(7) . . . . ?
V2 O11 C12 C11 -116(4) . . . . ?
V2 O11 C12 O3 145.9(7) . . . . ?
V2 O11 C12 O4 -11.7(7) . . . . ?
V2 O4 C12 O11 15.2(9) . . . . ?
V2 O4 C12 C11 178.3(7) . . . . ?
V2 O4 C12 O3 -9.2(17) . . . . ?
V2 O4 O40 O4 -58.0(8) . . . 19 ?
V4 O11 O3 C12 -168.9(7) . . . . ?
V4 O11 O3 O12 26.4(7) . . . . ?
V4 O11 O4 V2 -106.1(10) . . . . ?
V4 O11 O4 C12 61.9(12) . . . . ?
V4 O11 O4 O40 -128.9(11) . . . . ?
V4 O11 C12 C11 109(4) . . . . ?
V4 O11 C12 O3 10.8(7) . . . . ?
V4 O11 C12 O4 -146.8(7) . . . . ?
V4 O3 C12 O11 -14.3(9) . . . . ?
V4 O3 C12 C11 -177.3(7) . . . . ?
V4 O3 C12 O4 10.1(18) . . . . ?
V4 O3 O12 O3 55.1(8) . . . 21 ?
O41 V1 O5 V1 8.7(10) 22 . . 2 ?
O41 V1 O5 V1 61.9(4) . . . 2 ?
O41 C4 C6 C9 176.9(7) . . . . ?
O41 C4 C6 C9 -3.9(11) 24 . . . ?
O41 C4 C6 C9 3.9(11) . . . 24 ?
O41 C4 C6 C9 -176.9(7) 24 . . 24 ?
O42 V1 O5 V1 160.3(4) . . . 2 ?
C4 C6 C9 C11 -176.4(7) . . . . ?
O5 V1 O5 V1 -94.9(5) 4 . . 2 ?
C6 C9 C11 C10 -4.2(14) . . . . ?
C6 C9 C11 C12 167.7(8) . . . . ?
C9 C6 C9 C11 -3.4(14) 24 . . . ?
C9 C11 C12 O11 -78(4) . . . . ?
C9 C11 C12 O3 12.4(14) . . . . ?
C9 C11 C12 O4 -174.6(9) . . . . ?
C10 C11 C12 O11 94(4) . . . . ?
C10 C11 C12 O3 -175.5(10) . . . . ?
C10 C11 C12 O4 -2.5(15) . . . . ?
O11 V2 O4 O11 -72.9(6) 19 . . . ?
O11 V2 O4 O11 -39.4(17) 5_565 . . . ?
O11 V2 O4 O11 46.3(5) 22_565 . . . ?
O11 V2 O4 C12 30.8(10) 22_565 . . . ?
O11 V2 O4 C12 -88.3(11) 19 . . . ?
O11 V2 O4 C12 -15.5(9) . . . . ?
O11 V2 O4 C12 -54.9(19) 5_565 . . . ?
O11 V2 O4 O40 156.3(8) . . . . ?
O11 V2 O4 O40 116.9(13) 5_565 . . . ?
O11 V2 O4 O40 83.4(7) 19 . . . ?
O11 V2 O4 O40 -157.4(6) 22_565 . . . ?
O11 V2 O40 O4 -32.6(9) 5_565 . . 19 ?
O11 V2 O40 O4 17.6(6) 19 . . 19 ?
O11 V2 O40 O4 108.7(5) . . . 19 ?
O11 V2 O40 O4 158.9(5) 22_565 . . 19 ?
O11 V2 O40 O4 32.6(9) 22_565 . . . ?
O11 V2 O40 O4 -17.6(6) . . . . ?
O11 V2 O40 O4 -158.9(5) 5_565 . . . ?
O11 V2 O40 O4 -108.7(5) 19 . . . ?
O11 V4 O11 V2 -19.2(6) 22_565 . . . ?
O11 V4 O11 V2 52.0(4) 3_565 . . . ?
O11 V4 O11 V2 105.8(4) 21 . . . ?
O11 V4 O11 Cl1 -38.3(2) 3_565 . . . ?
O11 V4 O11 Cl1 -109.5(3) 22_565 . . . ?
O11 V4 O11 Cl1 15.5(5) 21 . . . ?
O11 V4 O11 O3 -168.2(5) 3_565 . . . ?
O11 V4 O11 O3 -114.4(4) 21 . . . ?
O11 V4 O11 O3 120.6(4) 22_565 . . . ?
O11 V4 O11 O4 139.6(12) 3_565 . . . ?
O11 V4 O11 O4 -166.7(9) 21 . . . ?
O11 V4 O11 O4 68.4(12) 22_565 . . . ?
O11 V4 O11 C12 -123.0(6) 21 . . . ?
O11 V4 O11 C12 -176.8(7) 3_565 . . . ?
O11 V4 O11 C12 112.0(6) 22_565 . . . ?
O11 V4 O3 O11 -47.2(5) 22_565 . . . ?
O11 V4 O3 O11 43.8(18) 3_565 . . . ?
O11 V4 O3 O11 74.4(6) 21 . . . ?
O11 V4 O3 C12 89.1(11) 21 . . . ?
O11 V4 O3 C12 -32.5(11) 22_565 . . . ?
O11 V4 O3 C12 58(2) 3_565 . . . ?
O11 V4 O3 C12 14.7(10) . . . . ?
O11 V4 O3 O12 -78.9(7) 21 . . . ?
O11 V4 O3 O12 -109.5(15) 3_565 . . . ?
O11 V4 O3 O12 -153.2(8) . . . . ?
O11 V4 O3 O12 159.6(6) 22_565 . . . ?
O11 V4 O12 O3 19.8(6) . . . . ?
O11 V4 O12 O3 29.0(9) 3_565 . . 21 ?
O11 V4 O12 O3 -19.8(6) 21 . . 21 ?
O11 V4 O12 O3 -160.4(5) 22_565 . . 21 ?
O11 V4 O12 O3 -111.6(5) . . . 21 ?
O11 V4 O12 O3 111.6(5) 21 . . . ?
O11 V4 O12 O3 160.4(5) 3_565 . . . ?
O11 V4 O12 O3 -29.0(9) 22_565 . . . ?
O11 O3 C12 C11 -162.9(11) . . . . ?
O11 O3 C12 O4 24.5(10) . . . . ?
O11 O3 O12 V4 -28.4(8) . . . . ?
O11 O3 O12 O3 26.7(14) . . . 21 ?
O11 O4 C12 C11 163.1(11) . . . . ?
O11 O4 C12 O3 -24.4(10) . . . . ?
O11 O4 O40 V2 25.0(8) . . . . ?
O11 O4 O40 O4 -33.0(14) . . . 19 ?
Cl1 V2 O4 O11 18.5(5) 17_565 . . . ?
Cl1 V2 O4 O11 -33.9(4) . . . . ?
Cl1 V2 O4 C12 3.0(12) 17_565 . . . ?
Cl1 V2 O4 C12 -49.3(10) . . . . ?
Cl1 V2 O4 O40 122.4(6) . . . . ?
Cl1 V2 O4 O40 174.8(6) 17_565 . . . ?
Cl1 V2 O40 O4 -63.2(5) . . . . ?
Cl1 V2 O40 O4 63.2(5) . . . 19 ?
Cl1 V4 O11 V2 24.9(4) 17_565 . . . ?
Cl1 V4 O11 V2 90.3(6) . . . . ?
Cl1 V4 O11 Cl1 -65.4(3) 17_565 . . . ?
Cl1 V4 O11 O3 -129.9(5) . . . . ?
Cl1 V4 O11 O3 164.6(4) 17_565 . . . ?
Cl1 V4 O11 O4 177.8(13) . . . . ?
Cl1 V4 O11 O4 112.4(11) 17_565 . . . ?
Cl1 V4 O11 C12 156.1(6) 17_565 . . . ?
Cl1 V4 O11 C12 -138.5(8) . . . . ?
Cl1 V4 O3 O11 -19.4(5) 17_565 . . . ?
Cl1 V4 O3 O11 34.2(4) . . . . ?
Cl1 V4 O3 C12 48.9(10) . . . . ?
Cl1 V4 O3 C12 -4.7(12) 17_565 . . . ?
Cl1 V4 O3 O12 -172.6(5) 17_565 . . . ?
Cl1 V4 O3 O12 -119.1(6) . . . . ?
Cl1 V4 O12 O3 -65.7(5) . . . 21 ?
Cl1 V4 O12 O3 65.7(5) . . . . ?
Cl1 O11 O3 V4 -70.3(6) . . . . ?
Cl1 O11 O3 C12 120.8(9) . . . . ?
Cl1 O11 O3 O12 -43.8(11) . . . . ?
Cl1 O11 O4 V2 71.2(6) . . . . ?
Cl1 O11 O4 C12 -120.8(9) . . . . ?
Cl1 O11 O4 O40 48.4(11) . . . . ?
Cl1 O11 C12 C11 -3(5) . . . . ?
Cl1 O11 C12 O3 -100.8(10) . . . . ?
Cl1 O11 C12 O4 101.7(10) . . . . ?
C11 C10 C11 C9 11.4(18) 24 . . . ?
C11 C10 C11 C12 -160.7(8) 24 . . . ?
O3 V4 O11 V2 -139.8(7) . . . . ?
O3 V4 O11 V2 152.0(5) 21 . . . ?
O3 V4 O11 V2 -59.4(5) 22_565 . . . ?
O3 V4 O11 V2 15.2(18) 3_565 . . . ?
O3 V4 O11 Cl1 61.7(4) 21 . . . ?
O3 V4 O11 Cl1 129.9(5) . . . . ?
O3 V4 O11 Cl1 -149.7(3) 22_565 . . . ?
O3 V4 O11 Cl1 -75.1(15) 3_565 . . . ?
O3 V4 O11 O3 80.4(6) 22_565 . . . ?
O3 V4 O11 O3 -68.2(6) 21 . . . ?
O3 V4 O11 O3 155.0(12) 3_565 . . . ?
O3 V4 O11 O4 28.2(11) 22_565 . . . ?
O3 V4 O11 O4 102.7(18) 3_565 . . . ?
O3 V4 O11 O4 -120.4(11) 21 . . . ?
O3 V4 O11 O4 -52.2(11) . . . . ?
O3 V4 O11 C12 -8.6(6) . . . . ?
O3 V4 O11 C12 146.4(13) 3_565 . . . ?
O3 V4 O11 C12 -76.8(7) 21 . . . ?
O3 V4 O11 C12 71.8(7) 22_565 . . . ?
O3 V4 O3 O11 -169.3(4) 3_565 . . . ?
O3 V4 O3 O11 -95.4(5) 22_565 . . . ?
O3 V4 O3 O11 118.5(4) 21 . . . ?
O3 V4 O3 C12 133.2(9) 21 . . . ?
O3 V4 O3 C12 -80.8(11) 22_565 . . . ?
O3 V4 O3 C12 -154.6(11) 3_565 . . . ?
O3 V4 O3 O12 -34.7(7) 21 . . . ?
O3 V4 O3 O12 37.5(5) 3_565 . . . ?
O3 V4 O3 O12 111.3(6) 22_565 . . . ?
O3 V4 O12 O3 -131.3(9) . . . 21 ?
O3 V4 O12 O3 69.7(6) 3_565 . . 21 ?
O3 V4 O12 O3 131.3(9) 21 . . . ?
O3 V4 O12 O3 158.9(4) 22_565 . . 21 ?
O3 V4 O12 O3 -69.7(6) 22_565 . . . ?
O3 V4 O12 O3 -158.9(4) 3_565 . . . ?
O3 O11 O4 V2 -152.0(5) . . . . ?
O3 O11 O4 C12 16.1(7) . . . . ?
O3 O11 O4 O40 -174.8(8) . . . . ?
O3 O11 C12 C11 98(4) . . . . ?
O3 O11 C12 O4 -157.6(10) . . . . ?
O4 V2 O4 O11 169.3(4) 5_565 . . . ?
O4 V2 O4 O11 94.5(5) 22_565 . . . ?
O4 V2 O4 O11 -117.4(4) 19 . . . ?
O4 V2 O4 C12 -132.9(9) 19 . . . ?
O4 V2 O4 C12 153.9(11) 5_565 . . . ?
O4 V2 O4 C12 79.0(11) 22_565 . . . ?
O4 V2 O4 O40 38.9(7) 19 . . . ?
O4 V2 O4 O40 -34.4(6) 5_565 . . . ?
O4 V2 O4 O40 -109.2(6) 22_565 . . . ?
O4 V2 O40 O4 -71.9(6) 5_565 . . 19 ?
O4 V2 O40 O4 126.3(9) . . . 19 ?
O4 V2 O40 O4 -161.7(4) 22_565 . . 19 ?
O4 V2 O40 O4 -126.3(9) 19 . . . ?
O4 V2 O40 O4 71.9(6) 22_565 . . . ?
O4 V2 O40 O4 161.7(4) 5_565 . . . ?
O4 O11 O3 V4 152.7(5) . . . . ?
O4 O11 O3 C12 -16.2(7) . . . . ?
O4 O11 O3 O12 179.1(8) . . . . ?
O4 O11 C12 C11 -104(4) . . . . ?
O4 O11 C12 O3 157.6(10) . . . . ?
C12 O11 O3 V4 168.9(7) . . . . ?
C12 O11 O3 O12 -164.7(11) . . . . ?
C12 O11 O4 V2 -168.0(7) . . . . ?
C12 O11 O4 O40 169.2(11) . . . . ?
C12 O3 O12 V4 -149(3) . . . . ?
C12 O3 O12 O3 -94(3) . . . 21 ?
C12 O4 O40 V2 152(4) . . . . ?
C12 O4 O40 O4 94(4) . . . 19 ?
O12 V4 O11 V2 -80.9(8) 3_565 . . . ?
O12 V4 O11 V2 -159.8(5) . . . . ?
O12 V4 O11 Cl1 109.9(4) . . . . ?
O12 V4 O11 Cl1 -171.2(6) 3_565 . . . ?
O12 V4 O11 O3 58.8(8) 3_565 . . . ?
O12 V4 O11 O3 -20.0(5) . . . . ?
O12 V4 O11 O4 -72.2(12) . . . . ?
O12 V4 O11 O4 6.6(14) 3_565 . . . ?
O12 V4 O11 C12 -28.6(7) . . . . ?
O12 V4 O11 C12 50.3(10) 3_565 . . . ?
O12 V4 O3 O11 -141.3(5) 3_565 . . . ?
O12 V4 O3 O11 153.2(8) . . . . ?
O12 V4 O3 C12 167.9(13) . . . . ?
O12 V4 O3 C12 -126.6(10) 3_565 . . . ?
O12 V4 O3 O12 65.5(9) 3_565 . . . ?
O12 V4 O12 O3 -114.3(5) 3_565 . . . ?
O12 V4 O12 O3 114.3(5) 3_565 . . 21 ?
O12 O3 C12 O11 127(3) . . . . ?
O12 O3 C12 C11 -36(4) . . . . ?
O12 O3 C12 O4 151(3) . . . . ?
O40 V2 O4 O11 142.8(5) 5_565 . . . ?
O40 V2 O4 O11 -156.3(8) . . . . ?
O40 V2 O4 C12 127.3(10) 5_565 . . . ?
O40 V2 O4 C12 -171.8(13) . . . . ?
O40 V2 O4 O40 -60.9(9) 5_565 . . . ?
O40 V2 O40 O4 -116.8(5) 5_565 . . 19 ?
O40 V2 O40 O4 116.8(5) 5_565 . . . ?
O40 O4 C12 O11 -131(4) . . . . ?
O40 O4 C12 C11 32(5) . . . . ?
O40 O4 C12 O3 -156(4) . . . . ?
C13 C13 N1AA C13 -119(3) 22 . . 21_655 ?
C13 C13 N1AA C13 68(2) 21_655 . . 3_655 ?
C13 C13 N1AA C13 -51(3) 22 . . 3_655 ?
C13 C13 N1AA C13 119(3) 21_655 . . 22 ?
C14 C13 N1AA C13 179(6) . . . 3_655 ?
C14 C13 N1AA C13 111(4) . . . 21_655 ?
C14 C13 N1AA C13 -130(4) . . . 22 ?
C50 C50 N3 C50 179.998(2) 23 . . 15_545 ?
C50 C50 C52 C52 -179.99(6) 23 . . 23 ?
N3 C50 C52 C50 -23(5) . . . 23 ?
N3 C50 C52 C52 157(5) . . . 23 ?
C52 C50 N3 C50 -159(5) . . . 15_545 ?
C52 C50 N3 C50 21(5) . . . 23 ?
C52 C50 N3 C50 28(5) 23 . . 23 ?
C52 C50 N3 C50 -152(5) 23 . . 15_545 ?
C52 C50 C52 C50 179.99(5) 23 . . 23 ?
O13 O29 O33 O29 -0.01(3) . . . 18_565 ?
O13 O29 O33 O29 -73(16) . . . 19 ?
O13 O29 O33 O29 85(5) . . . 4_565 ?
O13 O29 O33 O33 39.7(15) . . . 18_565 ?
O13 O29 O33 O33 0.00(3) . . . 17_665 ?
O13 O29 O33 O33 -44(3) . . . 2_655 ?
O19 O26 O34 O19 -155(26) 4_565 . . . ?
O19 O26 O34 O26 -164(17) 4_565 . . 2_655 ?
O19 O26 O34 O29 -74(24) 4_565 . . 4_565 ?
O19 O26 O34 O29 -18(16) 4_565 . . 3_665 ?
O19 O26 O34 O34 -38(16) 4_565 . . 4_565 ?
O19 O26 O34 O34 -117(17) 4_565 . . 2_655 ?
O19 O26 O36 O26 0.000(13) 4_565 . . 3_665 ?
O19 O26 O36 O26 -63(13) 4_565 . . 4_565 ?
O19 O26 O36 O26 63(13) 4_565 . . 2_655 ?
O19 O26 O36 O37 0.000(18) 4_565 . . . ?
O19 O26 O37 O19 -50(9) 4_565 . . 3_665 ?
O19 O26 O37 O19 0.00(2) 4_565 . . 2_655 ?
O19 O26 O37 O19 50(9) 4_565 . . . ?
O19 O26 O37 O26 -81(22) 4_565 . . 4_565 ?
O19 O26 O37 O26 81(22) 4_565 . . 2_655 ?
O19 O26 O37 O26 0.00(3) 4_565 . . 3_665 ?
O19 O26 O37 O36 180.00(2) 4_565 . . . ?
O19 O29 O33 O13 -142(20) 2_655 . . . ?
O19 O29 O33 O29 -57(23) 2_655 . . 4_565 ?
O19 O29 O33 O29 144(12) 2_655 . . 19 ?
O19 O29 O33 O29 -142(20) 2_655 . . 18_565 ?
O19 O29 O33 O33 174(23) 2_655 . . 2_655 ?
O19 O29 O33 O33 -103(20) 2_655 . . 18_565 ?
O19 O29 O33 O33 -142(20) 2_655 . . 17_665 ?
O20 O20 O23 O24 26(7) 4 . . . ?
O20 O20 O23 O24 -172(15) 4 . . 2 ?
O20 O20 O23 O24 172(15) 2 . . . ?
O20 O20 O23 O24 -26(7) 2 . . 2 ?
O20 O20 O23 O22 -107(9) 2 . . . ?
O20 O20 O23 O22 107(9) 4 . . . ?
O20 O20 O24 O20 -14(18) 2 . . 4 ?
O20 O20 O24 O23 -32(18) 2 . . 4 ?
O20 O20 O24 O23 -156(7) 4 . . . ?
O20 O20 O24 O23 -18(5) 4 . . 4 ?
O20 O20 O24 O23 -170(19) 2 . . . ?
O20 O20 O24 O22 163(6) 4 . . . ?
O20 O20 O24 O22 19(7) 4 . . 4 ?
O20 O20 O24 O22 5(22) 2 . . 4 ?
O20 O20 O24 O22 149(15) 2 . . . ?
O20 O20 O22 O23 -111(6) 4 . . . ?
O20 O20 O22 O23 111(6) 2 . . . ?
O20 O20 O22 O24 -156(12) 2 . . . ?
O20 O20 O22 O24 18(7) 2 . . 2 ?
O20 O20 O22 O24 -18(7) 4 . . . ?
O20 O20 O22 O24 156(12) 4 . . 2 ?
O20 O20 O22 O35 6(45) 4 . . . ?
O20 O20 O22 O35 -6(45) 2 . . 21 ?
O20 O20 O22 O35 132(36) 4 . . 21 ?
O20 O20 O22 O35 -132(36) 2 . . . ?
O20 O23 O24 O20 -25(9) . . . 4 ?
O20 O23 O24 O23 -70(15) . . . 4 ?
O20 O23 O24 O22 103(13) . . . . ?
O20 O23 O22 O24 -51(5) . . . . ?
O20 O23 O22 O24 51(5) . . . 2 ?
O20 O23 O22 O35 -140(26) . . . . ?
O20 O23 O22 O35 140(26) . . . 21 ?
O20 O24 O22 O20 21(9) 4 . . . ?
O20 O24 O22 O23 72(15) 4 . . . ?
O20 O24 O22 O23 51(10) . . . . ?
O20 O24 O22 O24 17(16) 4 . . 2 ?
O20 O24 O22 O24 -4(11) . . . 2 ?
O20 O24 O22 O35 -146(46) . . . 21 ?
O20 O24 O22 O35 -125(43) 4 . . 21 ?
O20 O24 O22 O35 -169(21) . . . . ?
O20 O24 O22 O35 -148(19) 4 . . . ?
O20 O22 O35 O35 151(44) . . . 21 ?
O23 O20 O24 O20 156(7) . . . 4 ?
O23 O20 O24 O23 139(12) . . . 4 ?
O23 O20 O24 O22 -40(7) . . . . ?
O23 O20 O24 O22 175(12) . . . 4 ?
O23 O20 O22 O24 -93(8) . . . 2 ?
O23 O20 O22 O24 93(8) . . . . ?
O23 O20 O22 O35 -117(40) . . . 21 ?
O23 O20 O22 O35 117(40) . . . . ?
O23 O24 O22 O20 -51(10) . . . . ?
O23 O24 O22 O24 -55(7) . . . 2 ?
O23 O24 O22 O35 163(47) . . . 21 ?
O23 O24 O22 O35 139(21) . . . . ?
O23 O22 O35 O35 -124(28) . . . 21 ?
O24 O20 O23 O24 -162(15) 2 . . . ?
O24 O20 O23 O24 162(15) . . . 2 ?
O24 O20 O23 O22 81(8) . . . . ?
O24 O20 O23 O22 -81(8) 2 . . . ?
O24 O20 O24 O20 -146(40) 2 . . 4 ?
O24 O20 O24 O23 57(42) 2 . . . ?
O24 O20 O24 O23 -164(40) 2 . . 4 ?
O24 O20 O24 O22 -127(39) 2 . . 4 ?
O24 O20 O24 O22 17(43) 2 . . . ?
O24 O20 O22 O23 93(8) 2 . . . ?
O24 O20 O22 O23 -93(8) . . . . ?
O24 O20 O22 O24 174(17) . . . 2 ?
O24 O20 O22 O24 -174(17) 2 . . . ?
O24 O20 O22 O35 -23(43) 2 . . 21 ?
O24 O20 O22 O35 23(43) . . . . ?
O24 O20 O22 O35 150(39) . . . 21 ?
O24 O20 O22 O35 -150(39) 2 . . . ?
O24 O23 O24 O20 -39(14) 2 . . 4 ?
O24 O23 O24 O20 -14(12) 2 . . . ?
O24 O23 O24 O23 -84(15) 2 . . 4 ?
O24 O23 O24 O22 89(9) 2 . . . ?
O24 O23 O22 O20 -51(5) 2 . . . ?
O24 O23 O22 O20 51(5) . . . . ?
O24 O23 O22 O24 -102(9) 2 . . . ?
O24 O23 O22 O24 102(9) . . . 2 ?
O24 O23 O22 O35 89(27) 2 . . 21 ?
O24 O23 O22 O35 169(25) 2 . . . ?
O24 O23 O22 O35 -89(27) . . . . ?
O24 O23 O22 O35 -169(25) . . . 21 ?
O24 O22 O35 O35 31(36) 2 . . 21 ?
O24 O22 O35 O35 168(16) . . . 21 ?
O22 O20 O23 O24 -81(8) . . . . ?
O22 O20 O23 O24 81(8) . . . 2 ?
O22 O20 O24 O20 -163(6) . . . 4 ?
O22 O20 O24 O23 179(9) . . . 4 ?
O22 O20 O24 O23 40(7) . . . . ?
O22 O20 O24 O22 -144(13) . . . 4 ?
O22 O23 O24 O20 -103(13) . . . . ?
O22 O23 O24 O20 -128(12) . . . 4 ?
O22 O23 O24 O23 -173(11) . . . 4 ?
O22 O24 O22 O20 119(19) 4 . . . ?
O22 O24 O22 O23 171(14) 4 . . . ?
O22 O24 O22 O24 115(13) 4 . . 2 ?
O22 O24 O22 O35 -50(26) 4 . . . ?
O22 O24 O22 O35 -26(53) 4 . . 21 ?
O26 O19 O34 O19 -33(31) 2_655 . . 4_565 ?
O26 O19 O34 O26 -15(17) 2_655 . . . ?
O26 O19 O34 O29 -162(15) 2_655 . . 4_565 ?
O26 O19 O34 O29 -138(15) 2_655 . . 3_665 ?
O26 O19 O34 O34 -119(24) 2_655 . . 2_655 ?
O26 O19 O34 O34 -76(16) 2_655 . . 4_565 ?
O26 O19 O37 O19 180.000(9) 2_655 . . 3_665 ?
O26 O19 O37 O19 123(6) 2_655 . . 4_565 ?
O26 O19 O37 O19 -123(6) 2_655 . . 2_655 ?
O26 O19 O37 O26 97(17) 2_655 . . . ?
O26 O19 O37 O26 180.000(12) 2_655 . . 4_565 ?
O26 O19 O37 O26 -97(17) 2_655 . . 3_665 ?
O26 O19 O37 O36 0.00(3) 2_655 . . . ?
O26 O26 O34 O19 80(17) 4_565 . . 4_565 ?
O26 O26 O34 O19 9(9) 2_655 . . . ?
O26 O26 O34 O19 -75(11) 4_565 . . . ?
O26 O26 O34 O19 164(17) 2_655 . . 4_565 ?
O26 O26 O34 O26 -84(5) 4_565 . . 2_655 ?
O26 O26 O34 O29 62(8) 4_565 . . 3_665 ?
O26 O26 O34 O29 89(16) 2_655 . . 4_565 ?
O26 O26 O34 O29 6(15) 4_565 . . 4_565 ?
O26 O26 O34 O29 145(12) 2_655 . . 3_665 ?
O26 O26 O34 O34 47(4) 2_655 . . 2_655 ?
O26 O26 O34 O34 126(3) 2_655 . . 4_565 ?
O26 O26 O34 O34 -37(3) 4_565 . . 2_655 ?
O26 O26 O34 O34 42(4) 4_565 . . 4_565 ?
O26 O26 O36 O26 125(26) 4_565 . . 2_655 ?
O26 O26 O36 O26 -63(13) 2_655 . . 3_665 ?
O26 O26 O36 O26 63(13) 4_565 . . 3_665 ?
O26 O26 O36 O26 -125(26) 2_655 . . 4_565 ?
O26 O26 O36 O37 -63(13) 2_655 . . . ?
O26 O26 O36 O37 63(13) 4_565 . . . ?
O26 O26 O37 O19 31(15) 4_565 . . 3_665 ?
O26 O26 O37 O19 81(22) 4_565 . . 2_655 ?
O26 O26 O37 O19 -81(22) 2_655 . . 2_655 ?
O26 O26 O37 O19 -81(22) 2_655 . . 4_565 ?
O26 O26 O37 O19 -131(31) 2_655 . . 3_665 ?
O26 O26 O37 O19 -31(15) 2_655 . . . ?
O26 O26 O37 O19 131(31) 4_565 . . . ?
O26 O26 O37 O19 81(22) 4_565 . . 4_565 ?
O26 O26 O37 O26 -81(22) 2_655 . . 3_665 ?
O26 O26 O37 O26 163(44) 4_565 . . 2_655 ?
O26 O26 O37 O26 -163(44) 2_655 . . 4_565 ?
O26 O26 O37 O26 81(22) 4_565 . . 3_665 ?
O26 O26 O37 O36 99(22) 2_655 . . . ?
O26 O26 O37 O36 -99(22) 4_565 . . . ?
O26 O36 O37 O19 180.00(2) 4_565 . . . ?
O26 O36 O37 O19 -90.000(8) . . . 3_665 ?
O26 O36 O37 O19 0.000(11) 3_665 . . 2_655 ?
O26 O36 O37 O19 0.000(9) . . . 4_565 ?
O26 O36 O37 O19 180.00(3) 2_655 . . 3_665 ?
O26 O36 O37 O19 0.000(10) 4_565 . . 3_665 ?
O26 O36 O37 O19 -90.000(19) 4_565 . . 2_655 ?
O26 O36 O37 O19 180.00(2) 3_665 . . 4_565 ?
O26 O36 O37 O19 180.000(18) . . . 2_655 ?
O26 O36 O37 O19 -90.000(18) 2_655 . . 4_565 ?
O26 O36 O37 O19 90.000(9) 2_655 . . 2_655 ?
O26 O36 O37 O19 90.000(10) 4_565 . . 4_565 ?
O26 O36 O37 O19 90.00(3) 3_665 . . 3_665 ?
O26 O36 O37 O19 -90.000(10) 3_665 . . . ?
O26 O36 O37 O19 0.000(9) 2_655 . . . ?
O26 O36 O37 O19 90.00(2) . . . . ?
O26 O36 O37 O26 -90.000(19) 2_655 . . . ?
O26 O36 O37 O26 -90.000(6) . . . 4_565 ?
O26 O36 O37 O26 -90.000(19) 3_665 . . 2_655 ?
O26 O36 O37 O26 90.000(15) 4_565 . . . ?
O26 O36 O37 O26 180.000(17) 2_655 . . 4_565 ?
O26 O36 O37 O26 180.000(15) . . . 3_665 ?
O26 O36 O37 O26 180.000(14) 4_565 . . 2_655 ?
O26 O36 O37 O26 90.000(15) 2_655 . . 3_665 ?
O26 O36 O37 O26 90.000(19) 3_665 . . 4_565 ?
O26 O36 O37 O26 -90.000(13) 4_565 . . 3_665 ?
O26 O36 O37 O26 90.000(13) . . . 2_655 ?
O26 O36 O37 O26 180.00(2) 3_665 . . . ?
O29 O13 O29 O19 180.000(19) 19 . . 2_655 ?
O29 O13 O29 O19 0.000(18) 3_665 . . 2_655 ?
O29 O13 O29 O19 -128.6(11) 20_655 . . 2_655 ?
O29 O13 O29 O19 128.6(11) 18_565 . . 2_655 ?
O29 O13 O29 O19 51.4(11) 4_565 . . 2_655 ?
O29 O13 O29 O19 -51.4(11) 2_655 . . 2_655 ?
O29 O13 O29 O29 51.4(11) 3_665 . . 2_655 ?
O29 O13 O29 O29 -51.4(11) 2_655 . . 3_665 ?
O29 O13 O29 O29 -51.4(11) 3_665 . . 4_565 ?
O29 O13 O29 O29 180.000(5) 18_565 . . 2_655 ?
O29 O13 O29 O29 -77(2) 20_655 . . 2_655 ?
O29 O13 O29 O29 180.000(4) 19 . . 3_665 ?
O29 O13 O29 O29 -128.6(11) 19 . . 2_655 ?
O29 O13 O29 O29 128.6(11) 18_565 . . 3_665 ?
O29 O13 O29 O29 103(2) 4_565 . . 2_655 ?
O29 O13 O29 O29 51.4(11) 4_565 . . 3_665 ?
O29 O13 O29 O29 -103(2) 2_655 . . 4_565 ?
O29 O13 O29 O29 77(2) 18_565 . . 4_565 ?
O29 O13 O29 O29 128.6(11) 19 . . 4_565 ?
O29 O13 O29 O29 180.000(3) 20_655 . . 4_565 ?
O29 O13 O29 O29 -128.6(11) 20_655 . . 3_665 ?
O29 O13 O29 O33 128.6(11) 3_665 . . 2_655 ?
O29 O13 O29 O33 103(2) 20_655 . . . ?
O29 O13 O29 O33 0.002(11) 18_565 . . . ?
O29 O13 O29 O33 180.00(3) 4_565 . . 2_655 ?
O29 O13 O29 O33 51.4(11) 19 . . . ?
O29 O13 O29 O33 0.00(3) 20_655 . . 2_655 ?
O29 O13 O29 O33 -77(2) 4_565 . . . ?
O29 O13 O29 O33 180.002(12) 2_655 . . . ?
O29 O13 O29 O33 -103(2) 18_565 . . 2_655 ?
O29 O13 O29 O33 -51.4(11) 19 . . 2_655 ?
O29 O13 O29 O33 -128.6(11) 3_665 . . . ?
O29 O13 O29 O33 77(2) 2_655 . . 2_655 ?
O29 O13 O29 O34 -179(10) 20_655 . . 2_655 ?
O29 O13 O29 O34 -51(9) 3_665 . . 2_655 ?
O29 O13 O29 O34 -78(9) 20_655 . . 3_665 ?
O29 O13 O29 O34 1(10) 4_565 . . 2_655 ?
O29 O13 O29 O34 78(9) 18_565 . . 2_655 ?
O29 O13 O29 O34 51(9) 3_665 . . 3_665 ?
O29 O13 O29 O34 -102(9) 2_655 . . 2_655 ?
O29 O13 O29 O34 -129(9) 19 . . 3_665 ?
O29 O13 O29 O34 129(9) 19 . . 2_655 ?
O29 O13 O29 O34 179(10) 18_565 . . 3_665 ?
O29 O13 O29 O34 102(9) 4_565 . . 3_665 ?
O29 O13 O29 O34 -1(10) 2_655 . . 3_665 ?
O29 O13 O33 O29 -124(5) 4_565 . . 18_565 ?
O29 O13 O33 O29 180.000(7) 4_565 . . 19 ?
O29 O13 O33 O29 0.002(8) 2_655 . . . ?
O29 O13 O33 O29 -124(5) 3_665 . . 18_565 ?
O29 O13 O33 O29 180.000(8) 19 . . 4_565 ?
O29 O13 O33 O29 56(5) 20_655 . . 18_565 ?
O29 O13 O33 O29 -56(5) 18_565 . . 19 ?
O29 O13 O33 O29 180.000(15) 20_655 . . 4_565 ?
O29 O13 O33 O29 -56(5) 17_665 . . 19 ?
O29 O13 O33 O29 0.000(6) 17_665 . . 18_565 ?
O29 O13 O33 O29 124(5) 17_665 . . 4_565 ?
O29 O13 O33 O29 56(5) 4_565 . . . ?
O29 O13 O33 O29 124(5) 18_565 . . 4_565 ?
O29 O13 O33 O29 -56(5) 2_655 . . 4_565 ?
O29 O13 O33 O29 56(5) 3_665 . . . ?
O29 O13 O33 O29 -124(5) 20_655 . . . ?
O29 O13 O33 O29 180.000(15) 2_655 . . 18_565 ?
O29 O13 O33 O29 0.000(5) 3_665 . . 4_565 ?
O29 O13 O33 O29 180.002(8) 18_565 . . . ?
O29 O13 O33 O29 -56(5) . . . 4_565 ?
O29 O13 O33 O29 180.002(16) 17_665 . . . ?
O29 O13 O33 O29 124(5) . . . 19 ?
O29 O13 O33 O29 124(5) 2_655 . . 19 ?
O29 O13 O33 O29 180.000(16) 3_665 . . 19 ?
O29 O13 O33 O29 0.000(7) 20_655 . . 19 ?
O29 O13 O33 O29 179.998(5) . . . 18_565 ?
O29 O13 O33 O29 -124(5) 19 . . . ?
O29 O13 O33 O29 56(5) 19 . . 18_565 ?
O29 O13 O33 O33 -118(3) . . . 17_665 ?
O29 O13 O33 O33 62(3) 2_655 . . 2_655 ?
O29 O13 O33 O33 -62(3) 4_565 . . 18_565 ?
O29 O13 O33 O33 -118(3) 2_655 . . 17_665 ?
O29 O13 O33 O33 118(3) 4_565 . . 2_655 ?
O29 O13 O33 O33 -62(3) 3_665 . . 17_665 ?
O29 O13 O33 O33 62(3) 17_665 . . 18_565 ?
O29 O13 O33 O33 118(3) 19 . . 17_665 ?
O29 O13 O33 O33 -62(3) 19 . . 2_655 ?
O29 O13 O33 O33 62(3) 18_565 . . 17_665 ?
O29 O13 O33 O33 -118(3) 17_665 . . 2_655 ?
O29 O13 O33 O33 -62(3) 4_565 . . 17_665 ?
O29 O13 O33 O33 118(3) 20_655 . . 18_565 ?
O29 O13 O33 O33 118(3) 20_655 . . 17_665 ?
O29 O13 O33 O33 62(3) . . . 2_655 ?
O29 O13 O33 O33 62(3) 17_665 . . 17_665 ?
O29 O13 O33 O33 118(3) 3_665 . . 2_655 ?
O29 O13 O33 O33 -118(3) 2_655 . . 18_565 ?
O29 O13 O33 O33 -118(3) 18_565 . . 2_655 ?
O29 O13 O33 O33 -62(3) 3_665 . . 18_565 ?
O29 O13 O33 O33 -62(3) 20_655 . . 2_655 ?
O29 O13 O33 O33 118(3) 19 . . 18_565 ?
O29 O13 O33 O33 62(3) 18_565 . . 18_565 ?
O29 O13 O33 O33 -118(3) . . . 18_565 ?
O29 O19 O34 O19 129(24) 4_565 . . 4_565 ?
O29 O19 O34 O26 162(15) 4_565 . . 2_655 ?
O29 O19 O34 O26 146(12) 4_565 . . . ?
O29 O19 O34 O29 24(13) 4_565 . . 3_665 ?
O29 O19 O34 O34 43(15) 4_565 . . 2_655 ?
O29 O19 O34 O34 86(8) 4_565 . . 4_565 ?
O29 O19 O37 O19 57(6) 4_565 . . 2_655 ?
O29 O19 O37 O19 0.000(4) 4_565 . . 3_665 ?
O29 O19 O37 O19 -57(6) 4_565 . . 4_565 ?
O29 O19 O37 O26 0.000(13) 4_565 . . 4_565 ?
O29 O19 O37 O26 180.000(12) 4_565 . . 2_655 ?
O29 O19 O37 O26 83(17) 4_565 . . 3_665 ?
O29 O19 O37 O26 -83(17) 4_565 . . . ?
O29 O19 O37 O36 180.00(3) 4_565 . . . ?
O29 O29 O33 O13 -39.7(15) 3_665 . . . ?
O29 O29 O33 O13 -0.002(14) 2_655 . . . ?
O29 O29 O33 O13 -85(5) 4_565 . . . ?
O29 O29 O33 O29 -113(18) 3_665 . . 19 ?
O29 O29 O33 O29 -85(5) 4_565 . . 18_565 ?
O29 O29 O33 O29 -39.7(15) 3_665 . . 18_565 ?
O29 O29 O33 O29 -159(21) 4_565 . . 19 ?
O29 O29 O33 O29 85(5) 2_655 . . 4_565 ?
O29 O29 O33 O29 -73(16) 2_655 . . 19 ?
O29 O29 O33 O29 -0.01(4) 2_655 . . 18_565 ?
O29 O29 O33 O29 45(4) 3_665 . . 4_565 ?
O29 O29 O33 O33 0.00(2) 2_655 . . 17_665 ?
O29 O29 O33 O33 -45(4) 4_565 . . 18_565 ?
O29 O29 O33 O33 -129.2(19) 4_565 . . 2_655 ?
O29 O29 O33 O33 -85(5) 4_565 . . 17_665 ?
O29 O29 O33 O33 -0.002(8) 3_665 . . 18_565 ?
O29 O29 O33 O33 -39.7(15) 3_665 . . 17_665 ?
O29 O29 O33 O33 -84(2) 3_665 . . 2_655 ?
O29 O29 O33 O33 39.7(15) 2_655 . . 18_565 ?
O29 O29 O33 O33 -44(3) 2_655 . . 2_655 ?
O33 O13 O29 O19 128.6(11) . . . 2_655 ?
O33 O13 O29 O19 -128.6(11) 2_655 . . 2_655 ?
O33 O13 O29 O19 51.4(11) 18_565 . . 2_655 ?
O33 O13 O29 O19 -51.4(11) 17_665 . . 2_655 ?
O33 O13 O29 O29 -128.6(11) 2_655 . . 3_665 ?
O33 O13 O29 O29 0.002(12) 18_565 . . 4_565 ?
O33 O13 O29 O29 -103(2) 17_665 . . 4_565 ?
O33 O13 O29 O29 -0.002(15) 17_665 . . 2_655 ?
O33 O13 O29 O29 180.002(9) 2_655 . . 4_565 ?
O33 O13 O29 O29 51.4(11) 18_565 . . 3_665 ?
O33 O13 O29 O29 103(2) 18_565 . . 2_655 ?
O33 O13 O29 O29 -51.4(11) 17_665 . . 3_665 ?
O33 O13 O29 O29 77(2) . . . 4_565 ?
O33 O13 O29 O29 -77(2) 2_655 . . 2_655 ?
O33 O13 O29 O29 179.998(13) . . . 2_655 ?
O33 O13 O29 O29 128.6(11) . . . 3_665 ?
O33 O13 O29 O33 103(2) 2_655 . . . ?
O33 O13 O29 O33 180.00(2) 18_565 . . 2_655 ?
O33 O13 O29 O33 -103(2) . . . 2_655 ?
O33 O13 O29 O33 180.00(3) 17_665 . . . ?
O33 O13 O29 O33 -77(2) 18_565 . . . ?
O33 O13 O29 O33 77(2) 17_665 . . 2_655 ?
O33 O13 O29 O34 -1(10) 17_665 . . 3_665 ?
O33 O13 O29 O34 78(9) . . . 2_655 ?
O33 O13 O29 O34 102(9) 18_565 . . 3_665 ?
O33 O13 O29 O34 -102(9) 17_665 . . 2_655 ?
O33 O13 O29 O34 -78(9) 2_655 . . 3_665 ?
O33 O13 O29 O34 -179(10) 2_655 . . 2_655 ?
O33 O13 O29 O34 1(10) 18_565 . . 2_655 ?
O33 O13 O29 O34 179(10) . . . 3_665 ?
O33 O13 O33 O29 -118(3) 18_565 . . 19 ?
O33 O13 O33 O29 62(3) 18_565 . . 4_565 ?
O33 O13 O33 O29 -62(3) 2_655 . . . ?
O33 O13 O33 O29 118(3) 2_655 . . 18_565 ?
O33 O13 O33 O29 -118(3) 2_655 . . 4_565 ?
O33 O13 O33 O29 62(3) 2_655 . . 19 ?
O33 O13 O33 O29 118(3) 18_565 . . . ?
O33 O13 O33 O29 -62(3) 18_565 . . 18_565 ?
O33 O13 O33 O33 0.0 18_565 . . 17_665 ?
O33 O13 O33 O33 180.0 2_655 . . 18_565 ?
O33 O13 O33 O33 180.0 2_655 . . 17_665 ?
O33 O13 O33 O33 180.0 18_565 . . 2_655 ?
O33 O29 O33 O13 44(3) 2_655 . . . ?
O33 O29 O33 O29 44(3) 2_655 . . 18_565 ?
O33 O29 O33 O29 129.2(19) 2_655 . . 4_565 ?
O33 O29 O33 O29 -29(20) 2_655 . . 19 ?
O33 O29 O33 O33 84(2) 2_655 . . 18_565 ?
O33 O29 O33 O33 44(3) 2_655 . . 17_665 ?
O34 O19 O34 O19 87(24) 2_655 . . 4_565 ?
O34 O19 O34 O26 104(15) 2_655 . . . ?
O34 O19 O34 O26 119(24) 2_655 . . 2_655 ?
O34 O19 O34 O29 -19(27) 2_655 . . 3_665 ?
O34 O19 O34 O29 -43(15) 2_655 . . 4_565 ?
O34 O19 O34 O34 43(17) 2_655 . . 4_565 ?
O34 O19 O37 O19 3(11) 2_655 . . 2_655 ?
O34 O19 O37 O19 111(11) . . . 2_655 ?
O34 O19 O37 O19 -3(11) . . . 4_565 ?
O34 O19 O37 O19 -111(11) 2_655 . . 4_565 ?
O34 O19 O37 O19 -54(10) 2_655 . . 3_665 ?
O34 O19 O37 O19 54(10) . . . 3_665 ?
O34 O19 O37 O26 -54(10) 2_655 . . 4_565 ?
O34 O19 O37 O26 -126(10) . . . 2_655 ?
O34 O19 O37 O26 137(20) . . . 3_665 ?
O34 O19 O37 O26 54(10) . . . 4_565 ?
O34 O19 O37 O26 -137(20) 2_655 . . . ?
O34 O19 O37 O26 -30(19) . . . . ?
O34 O19 O37 O26 30(19) 2_655 . . 3_665 ?
O34 O19 O37 O26 126(10) 2_655 . . 2_655 ?
O34 O19 O37 O36 126(10) 2_655 . . . ?
O34 O19 O37 O36 -126(10) . . . . ?
O34 O26 O34 O19 -117(11) 4_565 . . . ?
O34 O26 O34 O19 38(16) 4_565 . . 4_565 ?
O34 O26 O34 O26 -126(3) 4_565 . . 2_655 ?
O34 O26 O34 O29 19(11) 4_565 . . 3_665 ?
O34 O26 O34 O29 -37(18) 4_565 . . 4_565 ?
O34 O26 O34 O34 -80(5) 4_565 . . 2_655 ?
O34 O26 O36 O26 -31(7) . . . 3_665 ?
O34 O26 O36 O26 31(7) 4_565 . . 3_665 ?
O34 O26 O36 O26 31(18) . . . 2_655 ?
O34 O26 O36 O26 -31(18) 4_565 . . 4_565 ?
O34 O26 O36 O26 94(11) 4_565 . . 2_655 ?
O34 O26 O36 O26 -94(11) . . . 4_565 ?
O34 O26 O36 O37 -31(7) . . . . ?
O34 O26 O36 O37 31(7) 4_565 . . . ?
O34 O26 O37 O19 -31(5) . . . 2_655 ?
O34 O26 O37 O19 -31(5) . . . 4_565 ?
O34 O26 O37 O19 19(11) . . . . ?
O34 O26 O37 O19 31(5) 4_565 . . 2_655 ?
O34 O26 O37 O19 31(5) 4_565 . . 4_565 ?
O34 O26 O37 O19 -81(11) . . . 3_665 ?
O34 O26 O37 O19 -19(11) 4_565 . . 3_665 ?
O34 O26 O37 O19 81(11) 4_565 . . . ?
O34 O26 O37 O26 -50(23) 4_565 . . 4_565 ?
O34 O26 O37 O26 113(22) 4_565 . . 2_655 ?
O34 O26 O37 O26 50(23) . . . 2_655 ?
O34 O26 O37 O26 -31(5) . . . 3_665 ?
O34 O26 O37 O26 -113(22) . . . 4_565 ?
O34 O26 O37 O26 31(5) 4_565 . . 3_665 ?
O34 O26 O37 O36 -149(5) 4_565 . . . ?
O34 O26 O37 O36 149(5) . . . . ?
O34 O29 O33 O13 -2(24) 3_665 . . . ?
O34 O29 O33 O13 -121(9) 2_655 . . . ?
O34 O29 O33 O29 83(24) 3_665 . . 4_565 ?
O34 O29 O33 O29 -2(24) 3_665 . . 18_565 ?
O34 O29 O33 O29 166(13) 2_655 . . 19 ?
O34 O29 O33 O29 -121(9) 2_655 . . 18_565 ?
O34 O29 O33 O29 -36(12) 2_655 . . 4_565 ?
O34 O29 O33 O29 -75(31) 3_665 . . 19 ?
O34 O29 O33 O33 -165(11) 2_655 . . 2_655 ?
O34 O29 O33 O33 -46(24) 3_665 . . 2_655 ?
O34 O29 O33 O33 -81(9) 2_655 . . 18_565 ?
O34 O29 O33 O33 38(24) 3_665 . . 18_565 ?
O34 O29 O33 O33 -121(9) 2_655 . . 17_665 ?
O34 O29 O33 O33 -2(24) 3_665 . . 17_665 ?
O2 O1 O2 O1 21(12) 15_545 . . 25_545 ?
O2 O1 O2 O1 -0.001(8) 25_545 . . 25_545 ?
O2 O1 O2 O1 -22(15) 23 . . 25_545 ?
O2 O1 O2 O2 -22(15) 23 . . 25_545 ?
O2 O1 O2 O2 21(12) 15_545 . . 25_545 ?
O2 O1 O2 O2 -43(26) 23 . . 15_545 ?
O2 O1 O2 O2 22(15) 25_545 . . 23 ?
O2 O1 O2 O2 -21(12) 25_545 . . 15_545 ?
O2 O1 O2 O2 43(26) 15_545 . . 23 ?
O36 O26 O34 O19 -21(15) . . . . ?
O36 O26 O34 O19 134(23) . . . 4_565 ?
O36 O26 O34 O26 -30(13) . . . 2_655 ?
O36 O26 O34 O29 115(13) . . . 3_665 ?
O36 O26 O34 O29 59(18) . . . 4_565 ?
O36 O26 O34 O34 16(11) . . . 2_655 ?
O36 O26 O34 O34 96(13) . . . 4_565 ?
O36 O26 O37 O19 -130(9) . . . . ?
O36 O26 O37 O19 130(9) . . . 3_665 ?
O36 O26 O37 O19 180.000(14) . . . 2_655 ?
O36 O26 O37 O19 180.000(18) . . . 4_565 ?
O36 O26 O37 O26 180.00(6) . . . 3_665 ?
O36 O26 O37 O26 99(22) . . . 4_565 ?
O36 O26 O37 O26 -99(22) . . . 2_655 ?
O37 O19 O34 O19 7(23) . . . 4_565 ?
O37 O19 O34 O26 39(18) . . . 2_655 ?
O37 O19 O34 O26 24(12) . . . . ?
O37 O19 O34 O29 -98(18) . . . 3_665 ?
O37 O19 O34 O29 -122(10) . . . 4_565 ?
O37 O19 O34 O34 -80(16) . . . 2_655 ?
O37 O19 O34 O34 -37(10) . . . 4_565 ?
O37 O26 O34 O19 -33(16) . . . . ?
O37 O26 O34 O19 122(22) . . . 4_565 ?
O37 O26 O34 O26 -42(13) . . . 2_655 ?
O37 O26 O34 O29 104(14) . . . 3_665 ?
O37 O26 O34 O29 48(20) . . . 4_565 ?
O37 O26 O34 O34 5(13) . . . 2_655 ?
O37 O26 O34 O34 84(12) . . . 4_565 ?
O37 O26 O36 O26 -63(13) . . . 4_565 ?
O37 O26 O36 O26 0.00(3) . . . 3_665 ?
O37 O26 O36 O26 63(13) . . . 2_655 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_1                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Lower than ideal resolution of the data is possibly related to the 
presence of structural voids filled with disordered solvent and
counterions. 
;
_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact  O14    ..  O21     ..       2.41 Ang.  
RESPONSE: Short contacts are observed between disordered, possibly water
molecules.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_DMA_hydoughnut-2
_database_code_depnum_ccdc_archive 'CCDC 1054099'
_audit_update_record             
;
2015-03-16 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;
_audit_creation_date             2015-03-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C32 H12 Br4 O32 V8, 2(Cl), 5.25(C3 H7 N O), 2(C2 H8 N), 7.33(O0.75)'
_chemical_formula_sum            'C51.75 H64.75 Br4 Cl2 N7.25 O42.75 V8'
_chemical_formula_weight         2270.41
_chemical_melting_point          ?
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1975(5)
_cell_length_b                   19.1532(6)
_cell_length_c                   19.3115(6)
_cell_angle_alpha                103.8173(18)
_cell_angle_beta                 95.3294(16)
_cell_angle_gamma                98.3478(17)
_cell_volume                     5352.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.84
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.551
_shelx_estimated_absorpt_T_min   0.485
_exptl_absorpt_coefficient_mu    8.467
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1313 before and 0.0793 after correction.
The Ratio of minimum to maximum transmission is 0.7376.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2252
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            106978
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        59.105
_diffrn_reflns_theta_max         59.105
_diffrn_reflns_theta_min         2.921
_diffrn_ambient_temperature      100.23
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9961
_reflns_number_total             15233
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.510
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         15233
_refine_ls_number_restraints     200
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0982
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1539P)²+50.5301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2603
_refine_ls_wR_factor_ref         0.2992
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C40(0.75) H40A(0.75) H40B(0.75) H40C(0.75) H3AA(0.75) H3AB(0.75)
 H3BC(0.25) H3BD(0.25) H5BC(0.5) H5BD(0.5) H5AA(0.5) H5AB(0.5) N6(0.75)
 C45(0.75) H45A(0.75) H45B(0.75) H45C(0.75) C46(0.75) H46A(0.75) H46B(0.75)
 H46C(0.75) C47(0.75) H47(0.75) O36(0.75) O37(0.5) N7(0.5) C48(0.5) H48A(0.5)
 H48B(0.5) H48C(0.5) O38(0.5) C49(0.5) H49A(0.5) H49B(0.5) H49C(0.5) C50(0.5)
 H50A(0.5) H50B(0.5) H50C(0.5) N8(0.5) O39(0.5) C51(0.5) H51A(0.5) H51B(0.5)
 H51C(0.5) C52(0.5) H52(0.5) C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5) C54(0.5)
 H54A(0.5) H54B(0.5) H54C(0.5) O40(0.25) O41(0.25) O42(0.25) O43(0.25)
 O44(0.25) O45(0.25) O46(0.25) O47(0.25) O48(0.25) O49(0.25) O50(0.25)
 O51(0.25) O52(0.25) O53(0.25) O54(0.125) C55(0.25) H55A(0.25) H55B(0.25)
 H55C(0.25) O55(0.25) O56(0.125) O57(0.25) O58(0.25) C56(0.5) H56(0.5) N9(0.5)
 O59(0.5) C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) C58(0.5) H58(0.5) C59(0.5)
 H59A(0.5) H59B(0.5) H59C(0.5) O61(0.25) O60(0.25)
 Fixed Uiso: H2(0.045) H7(0.062) H10(0.051) H14(0.061) H16(0.047) H18(0.066)
 H20(0.071) H22(0.043) H23(0.052) H24(0.044) H25(0.071) H29(0.046) H33A(0.226)
 H33B(0.226) H33C(0.226) H34A(0.271) H34B(0.271) H34C(0.271) H35(0.222)
 H36A(0.294) H36B(0.294) H36C(0.294) H37A(0.282) H37B(0.282) H37C(0.282)
 H38(0.163) H39A(0.158) H39B(0.158) H39C(0.158) H40A(0.365) H40B(0.365)
 H40C(0.365) H3AA(0.312) H3AB(0.312) H3BC(0.312) H3BD(0.312) H41A(0.301)
 H41B(0.301) H41C(0.301) H42(0.242) H43A(0.384) H43B(0.384) H43C(0.384)
 H44A(0.166) H44B(0.166) H44C(0.166) H5BC(0.281) H5BD(0.281) H5AA(0.281)
 H5AB(0.281) H45A(0.216) H45B(0.216) H45C(0.216) H46A(0.244) H46B(0.244)
 H46C(0.244) H47(0.248) H48A(0.25) H48B(0.25) H48C(0.25) H49A(0.286)
 H49B(0.286) H49C(0.286) H50A(0.167) H50B(0.167) H50C(0.167) H51A(0.39)
 H51B(0.39) H51C(0.39) H52(0.322) H53A(0.151) H53B(0.151) H53C(0.151)
 H54A(0.236) H54B(0.236) H54C(0.236) H55A(0.259) H55B(0.259) H55C(0.259)
 H56(0.086) H57A(0.281) H57B(0.281) H57C(0.281) H58(0.28) H59A(0.44) H59B(0.44)
 H59C(0.44)
 Fixed X: H2(0.9185) H7(0.5826) H10(0.8102) H14(0.5862) H16(0.424) H18(0.6924)
 H20(0.9412) H22(0.7518) H23(0.6836) H24(0.4143) H25(0.8356) H29(0.7598)
 H33A(0.6704) H33B(0.5658) H33C(0.6061) H34A(0.6677) H34B(0.6335) H34C(0.713)
 H35(0.5098) H36A(0.4851) H36B(0.5322) H36C(0.4723) H37A(0.3142) H37B(0.2651)
 H37C(0.3103) H38(0.4688) H39A(0.274) H39B(0.3115) H39C(0.2089) H40A(0.1831)
 H40B(0.183) H40C(0.1133) H3AA(0.2083) H3AB(0.2857) H3BC(0.2707) H3BD(0.1773)
 H41A(1.0712) H41B(1.1645) H41C(1.0959) H42(0.9933) H43A(1.0844) H43B(1.0377)
 H43C(1.142) H44A(0.7639) H44B(0.688) H44C(0.7859) H5BC(0.7838) H5BD(0.7362)
 H5AA(0.8409) H5AB(0.7697) H45A(0.8537) H45B(0.9257) H45C(0.9503) H46A(0.9055)
 H46B(0.9959) H46C(0.9023) H47(1.0004) H48A(0.2474) H48B(0.2446) H48C(0.2302)
 H49A(0.9157) H49B(0.8715) H49C(0.8662) H50A(0.3902) H50B(0.397) H50C(0.3998)
 H51A(0.2073) H51B(0.1736) H51C(0.2653) H52(0.2689) H53A(0.4138) H53B(0.4165)
 H53C(0.4838) H54A(0.6881) H54B(0.7019) H54C(0.7752) H55A(0.2849) H55B(0.2464)
 H55C(0.1789) O56(0.5) H56(0.4451) H57A(0.1936) H57B(0.0951) H57C(0.1548)
 H58(0.2008) H59A(-0.0145) H59B(-0.0272) H59C(0.0016)
 Fixed Y: H2(0.5065) H7(0.2355) H10(0.2926) H14(0.385) H16(0.5354) H18(0.6003)
 H20(0.6802) H22(0.4278) H23(0.1972) H24(0.1447) H25(0.7169) H29(0.8153)
 H33A(0.5709) H33B(0.5401) H33C(0.5545) H34A(0.7368) H34B(0.7436) H34C(0.6993)
 H35(0.7204) H36A(0.1021) H36B(0.0329) H36C(0.0352) H37A(-0.0475) H37B(-0.008)
 H37C(0.0377) H38(0.0198) H39A(0.524) H39B(0.6099) H39C(0.5802) H40A(0.5113)
 H40B(0.4685) H40C(0.5228) H3AA(0.616) H3AB(0.5832) H3BC(0.5516) H3BD(0.5507)
 H41A(0.7886) H41B(0.8432) H41C(0.8577) H42(0.9296) H43A(0.824) H43B(0.8927)
 H43C(0.9048) H44A(0.9367) H44B(0.9602) H44C(0.9588) H5BC(1.073) H5BD(1.0579)
 H5AA(1.0587) H5AB(1.0502) H45A(0.3216) H45B(0.3291) H45C(0.2999) H46A(0.3849)
 H46B(0.444) H46C(0.4667) H47(0.4515) H48A(-0.1519) H48B(-0.2189) H48C(-0.2338)
 H49A(1.0617) H49B(1.1191) H49C(1.0372) H50A(0.0524) H50B(0.1306) H50C(0.0595)
 H51A(-0.0323) H51B(0.0341) H51C(0.0094) H52(0.1) H53A(-0.1684) H53B(-0.1013)
 H53C(-0.158) H54A(1.0637) H54B(1.1222) H54C(1.1263) H55A(0.6841) H55B(0.6458)
 H55C(0.661) O56(0) H56(-0.2345) H57A(0.0872) H57B(0.0837) H57C(0.0247)
 H58(0.0288) H59A(-0.0135) H59B(-0.0066) H59C(-0.0786)
 Fixed Z: H2(0.4342) H7(0.6333) H10(0.3702) H14(0.7849) H16(0.8357)
 H18(0.8475) H20(0.5967) H22(0.2462) H23(0.4428) H24(0.4467) H25(0.7844)
 H29(0.6301) H33A(1.012) H33B(0.9867) H33C(1.0694) H34A(1.1021) H34B(1.0234)
 H34C(1.0344) H35(1.0633) H36A(0.681) H36B(0.6534) H36C(0.7175) H37A(0.6659)
 H37B(0.6131) H37C(0.6922) H38(0.5514) H39A(0.8858) H39B(0.9092) H39C(0.875)
 H40A(1.0387) H40B(0.9566) H40C(0.9768) H3AA(0.99) H3AB(1.0079) H3BC(0.9991)
 H3BD(0.9717) H41A(0.5416) H41B(0.5706) H41C(0.5096) H42(0.5434) H43A(0.6786)
 H43B(0.7092) H43C(0.7) H44A(0.5804) H44B(0.6288) H44C(0.6663) H5BC(0.6702)
 H5BD(0.5974) H5AA(0.6389) H5AB(0.5787) H45A(0.7602) H45B(0.8287) H45C(0.7493)
 H46A(0.6727) H46B(0.696) H46C(0.716) H47(0.8798) H48A(0.1647) H48B(0.0963)
 H48C(0.1729) H49A(0.6305) H49B(0.5967) H49C(0.5495) H50A(-0.0664) H50B(-
 0.0836) H50C(-0.1463) H51A(-0.1197) H51B(-0.0678) H51C(-0.0438) H52(-0.2041)
 H53A(0.084) H53B(0.1524) H53C(0.1545) H54A(0.692) H54B(0.6452) H54C(0.7118)
 H55A(1.0168) H55B(1.0755) H55C(1.0143) O56(0) H56(0.2177) H57A(0.111)
 H57B(0.0716) H57C(0.0391) H58(0.2013) H59A(0.0596) H59B(0.1422) H59C(0.0954)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Br1 Br 0.92800(9) 0.38089(7) 0.49445(7) 0.0556(4) Uani 1 1 d . . . . .
V1 V 0.91616(12) 0.71527(10) 0.38298(9) 0.0377(5) Uani 1 1 d . . . . .
V2 V 0.20988(12) 0.35418(11) 0.77161(9) 0.0370(5) Uani 1 1 d . . . . .
V3 V 0.20558(13) 0.15739(10) 0.57795(10) 0.0408(5) Uani 1 1 d . . . . .
V4 V 0.33721(13) 0.23144(10) 0.72931(9) 0.0399(5) Uani 1 1 d . . . . .
V5 V 0.58126(14) 0.23410(11) 0.10969(9) 0.0444(5) Uani 1 1 d . . . . .
V6 V 0.40438(15) 0.08563(10) 0.21640(10) 0.0471(5) Uani 1 1 d . . . . .
Br2 Br 0.76359(11) 0.25774(12) 0.59069(8) 0.0890(6) Uani 1 1 d . . . . .
V7 V 0.36595(15) 0.18507(11) 0.10547(9) 0.0481(6) Uani 1 1 d . . . . .
V8 V 0.61957(15) 0.13156(10) 0.21736(10) 0.0477(6) Uani 1 1 d . . . . .
Br3 Br 0.96380(15) 0.62892(13) 0.72745(10) 0.1139(8) Uani 1 1 d . . . A 1
Cl1 Cl 0.27397(17) 0.31108(13) 0.63483(12) 0.0363(6) Uani 1 1 d . . . . .
Br4 Br 0.76584(12) 0.46791(11) 0.80431(17) 0.1309(10) Uani 1 1 d . . . . .
Cl2 Cl 0.49367(19) 0.23011(14) 0.23228(12) 0.0405(6) Uani 1 1 d . . . . .
O1 O 0.3377(5) 0.4119(4) 0.7940(3) 0.0371(17) Uani 1 1 d . . . . .
O2 O 0.8030(5) 0.5586(4) 0.2690(3) 0.0362(17) Uani 1 1 d . . . . .
O3 O 0.4670(5) 0.6696(4) 0.8721(3) 0.0412(18) Uani 1 1 d . . . . .
O4 O 0.8881(5) 0.6054(4) 0.3764(3) 0.0377(17) Uani 1 1 d . . . . .
O5 O 1.0225(5) 0.7248(4) 0.3964(4) 0.0457(19) Uani 1 1 d . . . . .
O6 O 0.4267(5) 0.3271(4) 0.7644(3) 0.0364(17) Uani 1 1 d . . . . .
O7 O 0.8928(5) 0.7179(4) 0.4862(4) 0.0405(18) Uani 1 1 d . . . . .
O8 O 0.8098(5) 0.8073(4) 0.5133(3) 0.0393(18) Uani 1 1 d . . . . .
C1 C 0.8446(7) 0.5547(6) 0.3274(5) 0.030(2) Uani 1 1 d . . . . .
O9 O 0.4235(5) 0.2165(4) 0.6546(3) 0.0387(17) Uani 1 1 d . . . . .
O10 O 0.6164(5) 0.7042(4) 0.8757(3) 0.0429(18) Uani 1 1 d . . . . .
O11 O 0.4542(5) 0.1164(4) 0.3232(4) 0.0423(18) Uani 1 1 d . . . . .
O12 O 0.6745(5) 0.3013(4) 0.1908(3) 0.0410(18) Uani 1 1 d . . . . .
O13 O 0.3320(5) 0.1644(4) 0.5497(4) 0.0401(18) Uani 1 1 d . . . . .
O14 O 0.7154(5) 0.7867(4) 0.8176(4) 0.0433(18) Uani 1 1 d . . . . .
C2 C 0.8800(7) 0.4673(6) 0.4003(5) 0.038(3) Uani 1 1 d . . . . .
H2 H 0.9185 0.5065 0.4342 0.045 Uiso 1 1 calc R . . . .
O15 O 0.7023(5) 0.2280(4) 0.2641(4) 0.0452(19) Uani 1 1 d . . . . .
O16 O 0.6867(5) 0.8544(4) 0.7397(4) 0.0433(18) Uani 1 1 d . . . . .
C3 C 0.4127(7) 0.3919(6) 0.7872(5) 0.032(2) Uani 1 1 d . . . . .
O17 O 0.5146(6) 0.0679(4) 0.1968(4) 0.053(2) Uani 1 1 d . . . . .
O18 O 0.1770(5) 0.3833(5) 0.8479(4) 0.051(2) Uani 1 1 d . . . . .
O19 O 0.4689(6) 0.1885(4) 0.0666(4) 0.052(2) Uani 1 1 d . . . . .
O20 O 0.6043(6) 0.1468(4) 0.3228(4) 0.0454(19) Uani 1 1 d . . . . .
O21 O 0.3645(6) 0.0999(4) 0.1301(4) 0.052(2) Uani 1 1 d . . . . .
C4 C 0.4077(7) 0.1905(5) 0.5873(6) 0.036(3) Uani 1 1 d . . . . .
O22 O 0.3815(6) 0.1889(4) 0.7814(4) 0.056(2) Uani 1 1 d . . . . .
C5 C 0.8509(7) 0.7574(6) 0.5269(6) 0.037(3) Uani 1 1 d . . . . .
C6 C 0.8348(7) 0.4790(6) 0.3395(5) 0.031(2) Uani 1 1 d . . . . .
O23 O 0.2584(5) 0.2756(4) 0.7815(3) 0.0413(18) Uani 1 1 d . . . . .
O24 O 0.1040(5) 0.1917(4) 0.6003(4) 0.0443(18) Uani 1 1 d . . . . .
O25 O 0.2557(5) 0.1593(4) 0.6674(4) 0.0465(19) Uani 1 1 d . . . . .
C7 C 0.5728(9) 0.2177(6) 0.5824(6) 0.051(3) Uani 1 1 d . . . . .
H7 H 0.5826 0.2355 0.6333 0.062 Uiso 1 1 calc R . . . .
C8 C 0.4922(7) 0.4503(6) 0.8065(5) 0.039(3) Uani 1 1 d . . . . .
C9 C 0.7721(7) 0.3509(6) 0.2995(5) 0.036(3) Uani 1 1 d . . . . .
C10 C 0.8163(7) 0.3399(6) 0.3620(6) 0.043(3) Uani 1 1 d . . . . .
H10 H 0.8102 0.2926 0.3702 0.051 Uiso 1 1 calc R . . . .
O26 O 0.1072(5) 0.3081(4) 0.7150(4) 0.0423(18) Uani 1 1 d . . . . .
C11 C 0.8682(7) 0.3980(6) 0.4108(5) 0.036(3) Uani 1 1 d . . . . .
C12 C 0.5482(8) 0.1660(5) 0.4350(6) 0.041(3) Uani 1 1 d . . . . .
O27 O 0.6336(6) 0.2439(4) 0.0431(4) 0.054(2) Uani 1 1 d . . . . .
C13 C 0.7866(8) 0.7716(6) 0.7141(6) 0.045(3) Uani 1 1 d . . . . .
C14 C 0.5777(8) 0.4343(7) 0.8000(7) 0.051(3) Uani 1 1 d . . . . .
H14 H 0.5862 0.3850 0.7849 0.061 Uiso 1 1 calc R . . . .
O28 O 0.6937(6) 0.0799(4) 0.2143(4) 0.060(2) Uani 1 1 d . . . . .
O29 O 0.6191(6) 0.1563(4) 0.1329(4) 0.050(2) Uani 1 1 d . . . . .
C15 C 0.4865(7) 0.1900(5) 0.5478(5) 0.034(2) Uani 1 1 d . . . . .
C16 C 0.4820(8) 0.5236(6) 0.8300(5) 0.039(3) Uani 1 1 d . . . . .
H16 H 0.4240 0.5354 0.8357 0.047 Uiso 1 1 calc R . . . .
C17 C 0.5342(9) 0.1409(5) 0.3527(6) 0.041(3) Uani 1 1 d . . . . .
C18 C 0.6415(8) 0.5625(7) 0.8376(7) 0.055(3) Uani 1 1 d . . . . .
H18 H 0.6924 0.6003 0.8475 0.066 Uiso 1 1 calc R . . . .
C19 C 0.5559(8) 0.5783(6) 0.8447(5) 0.039(3) Uani 1 1 d . . . . .
O30 O 0.1704(6) 0.0721(4) 0.5422(4) 0.054(2) Uani 1 1 d . . . . .
C20 C 0.9012(9) 0.7028(7) 0.6261(7) 0.059(4) Uani 1 1 d . . . . .
H20 H 0.9412 0.6802 0.5967 0.071 Uiso 1 1 calc R . . . .
C21 C 0.7115(7) 0.2878(6) 0.2462(5) 0.039(3) Uani 1 1 d . . . . .
C22 C 0.7816(7) 0.4202(6) 0.2885(5) 0.036(3) Uani 1 1 d . . . . .
H22 H 0.7518 0.4278 0.2462 0.043 Uiso 1 1 calc R . . . .
C23 C 0.6340(8) 0.1947(6) 0.4692(6) 0.044(3) Uani 1 1 d . . . . .
H23 H 0.6836 0.1972 0.4428 0.052 Uiso 1 1 calc R . . . .
C24 C 0.4728(8) 0.1636(5) 0.4719(5) 0.036(3) Uani 1 1 d . . . . .
H24 H 0.4143 0.1447 0.4467 0.044 Uiso 1 1 calc R . . . .
O31 O 0.3508(6) 0.0061(4) 0.2143(4) 0.060(2) Uani 1 1 d . . . . .
C25 C 0.8388(9) 0.7253(8) 0.7381(7) 0.059(4) Uani 1 1 d . . . . .
H25 H 0.8356 0.7169 0.7844 0.071 Uiso 1 1 calc R . . . .
C26 C 0.8475(8) 0.7476(6) 0.6014(6) 0.042(3) Uani 1 1 d . . . . .
C27 C 0.5461(9) 0.6578(7) 0.8661(5) 0.040(3) Uani 1 1 d . . . . .
C28 C 0.7256(7) 0.8072(6) 0.7615(6) 0.040(3) Uani 1 1 d . . . . .
C29 C 0.7934(7) 0.7827(6) 0.6461(5) 0.038(3) Uani 1 1 d . . . . .
H29 H 0.7598 0.8153 0.6301 0.046 Uiso 1 1 calc R . . . .
C30 C 0.6452(8) 0.2198(7) 0.5438(6) 0.054(3) Uani 1 1 d . . . . .
C31 C 0.8953(10) 0.6919(8) 0.6933(7) 0.066(4) Uani 1 1 d . . . . .
C32 C 0.6501(8) 0.4904(7) 0.8158(8) 0.064(4) Uani 1 1 d . . . . .
O32 O 0.2901(6) 0.1644(5) 0.0368(4) 0.059(2) Uani 1 1 d . . . . .
N1 N 0.5922(15) 0.6458(10) 1.0395(7) 0.116(5) Uani 1 1 d . U . B 1
C33 C 0.6100(19) 0.5718(12) 1.0258(9) 0.151(9) Uani 1 1 d . U . B 1
H33A H 0.6704 0.5709 1.0120 0.226 Uiso 1 1 calc GR . . B 1
H33B H 0.5658 0.5401 0.9867 0.226 Uiso 1 1 calc GR . . B 1
H33C H 0.6061 0.5545 1.0694 0.226 Uiso 1 1 calc GR . . B 1
C34 C 0.657(2) 0.7116(15) 1.0507(11) 0.181(10) Uani 1 1 d . U . B 1
H34A H 0.6677 0.7368 1.1021 0.271 Uiso 1 1 calc GR . . B 1
H34B H 0.6335 0.7436 1.0234 0.271 Uiso 1 1 calc GR . . B 1
H34C H 0.7130 0.6993 1.0344 0.271 Uiso 1 1 calc GR . . B 1
C35 C 0.516(3) 0.671(2) 1.0479(15) 0.185(9) Uani 1 1 d . U . B 1
H35 H 0.5098 0.7204 1.0633 0.222 Uiso 1 1 calc R . . B 1
O33 O 0.444(2) 0.606(2) 1.0285(15) 0.281(14) Uani 1 1 d . U . B 1
N2 N 0.3994(12) 0.0152(7) 0.6232(8) 0.103(5) Uani 1 1 d D U . . .
C36 C 0.4788(16) 0.0489(9) 0.6723(13) 0.196(12) Uani 1 1 d D U . . .
H36A H 0.4851 0.1021 0.6810 0.294 Uiso 1 1 d R . . . .
H36B H 0.5322 0.0329 0.6534 0.294 Uiso 1 1 d R . . . .
H36C H 0.4723 0.0352 0.7175 0.294 Uiso 1 1 d R . . . .
C37 C 0.3154(16) -0.0021(13) 0.6509(15) 0.188(10) Uani 1 1 d D U . . .
H37A H 0.3142 -0.0475 0.6659 0.282 Uiso 1 1 calc GR . . . .
H37B H 0.2651 -0.0080 0.6131 0.282 Uiso 1 1 calc GR . . . .
H37C H 0.3103 0.0377 0.6922 0.282 Uiso 1 1 calc GR . . . .
O34 O 0.3665(19) -0.0232(10) 0.4994(10) 0.242(12) Uani 1 1 d D U . . .
C38 C 0.4085(17) 0.0027(8) 0.5566(9) 0.136(7) Uani 1 1 d D U . . .
H38 H 0.4688 0.0198 0.5514 0.163 Uiso 1 1 calc R . . . .
C39 C 0.2592(13) 0.5722(10) 0.9061(10) 0.105(6) Uiso 1 1 d D U . . .
H39A H 0.2740 0.5240 0.8858 0.158 Uiso 1 1 calc GR . . . .
H39B H 0.3115 0.6099 0.9092 0.158 Uiso 1 1 calc GR . . . .
H39C H 0.2089 0.5802 0.8750 0.158 Uiso 1 1 calc GR . . . .
C40 C 0.174(3) 0.514(2) 0.989(2) 0.24(2) Uiso 0.75 1 d D . . C 1
H40A H 0.1831 0.5113 1.0387 0.365 Uiso 0.75 1 d R . . C 1
H40B H 0.1830 0.4685 0.9566 0.365 Uiso 0.75 1 d R . . C 1
H40C H 0.1133 0.5228 0.9768 0.365 Uiso 0.75 1 d R . . C 1
N3 N 0.234(2) 0.5757(17) 0.9770(14) 0.260(14) Uiso 1 1 d D U . . .
H3AA H 0.2083 0.6160 0.9900 0.312 Uiso 0.75 1 calc R . . C 1
H3AB H 0.2857 0.5832 1.0079 0.312 Uiso 0.75 1 calc R . . C 1
H3BC H 0.2707 0.5516 0.9991 0.312 Uiso 0.25 1 calc R . . C 2
H3BD H 0.1773 0.5507 0.9717 0.312 Uiso 0.25 1 calc R . . C 2
N4 N 1.0600(12) 0.8820(9) 0.6064(11) 0.146(6) Uani 1 1 d D U . . .
C41 C 1.1010(17) 0.8396(13) 0.5530(14) 0.200(12) Uani 1 1 d D U . . .
H41A H 1.0712 0.7886 0.5416 0.301 Uiso 1 1 calc GR . . . .
H41B H 1.1645 0.8432 0.5706 0.301 Uiso 1 1 calc GR . . . .
H41C H 1.0959 0.8577 0.5096 0.301 Uiso 1 1 calc DGR . . . .
C42 C 1.0046(18) 0.9245(13) 0.5910(16) 0.201(11) Uani 1 1 d D U . . .
H42 H 0.9933 0.9296 0.5434 0.242 Uiso 1 1 calc R . . . .
O35 O 0.966(2) 0.9588(18) 0.642(2) 0.38(2) Uani 1 1 d D U . . .
C43 C 1.083(3) 0.8752(19) 0.6796(14) 0.256(16) Uani 1 1 d D U . . .
H43A H 1.0844 0.8240 0.6786 0.384 Uiso 1 1 d R . . . .
H43B H 1.0377 0.8927 0.7092 0.384 Uiso 1 1 d R . . . .
H43C H 1.1420 0.9048 0.7000 0.384 Uiso 1 1 d R . . . .
C44 C 0.7523(13) 0.9689(10) 0.6250(11) 0.111(6) Uiso 1 1 d D U . . .
H44A H 0.7639 0.9367 0.5804 0.166 Uiso 1 1 calc GR . . . .
H44B H 0.6880 0.9602 0.6288 0.166 Uiso 1 1 calc GR . . . .
H44C H 0.7859 0.9588 0.6663 0.166 Uiso 1 1 calc GR . . . .
N5 N 0.7808(19) 1.0454(13) 0.6243(16) 0.234(12) Uiso 1 1 d D U . . .
H5BC H 0.7838 1.0730 0.6702 0.281 Uiso 0.5 1 calc R . . D 2
H5BD H 0.7362 1.0579 0.5974 0.281 Uiso 0.5 1 calc R . . D 2
H5AA H 0.8409 1.0587 0.6389 0.281 Uiso 0.5 1 calc R . . E 1
H5AB H 0.7697 1.0502 0.5787 0.281 Uiso 0.5 1 calc R . . E 1
N6 N 0.9520(16) 0.4070(15) 0.7777(16) 0.176(11) Uani 0.75 1 d D U . . .
C45 C 0.9177(19) 0.3336(15) 0.7791(15) 0.144(10) Uani 0.75 1 d D U . . .
H45A H 0.8537 0.3216 0.7602 0.216 Uiso 0.75 1 calc GR . . . .
H45B H 0.9257 0.3291 0.8287 0.216 Uiso 0.75 1 calc GR . . . .
H45C H 0.9503 0.2999 0.7493 0.216 Uiso 0.75 1 calc GR . . . .
C46 C 0.9378(19) 0.4273(16) 0.7101(17) 0.163(11) Uani 0.75 1 d D U . . .
H46A H 0.9055 0.3849 0.6727 0.244 Uiso 0.75 1 calc GR . . . .
H46B H 0.9959 0.4440 0.6960 0.244 Uiso 0.75 1 calc GR . . . .
H46C H 0.9023 0.4667 0.7160 0.244 Uiso 0.75 1 calc GR . . . .
C47 C 0.995(2) 0.4581(18) 0.8325(18) 0.207(14) Uani 0.75 1 d D U . . .
H47 H 1.0004 0.4515 0.8798 0.248 Uiso 0.75 1 calc R . . . .
O36 O 1.028(2) 0.5176(17) 0.8190(17) 0.223(13) Uani 0.75 1 d D U . . .
O37 O 0.338(2) -0.2720(16) 0.2314(16) 0.138(10) Uiso 0.5 1 d D U . . .
N7 N 0.3589(16) -0.1965(14) 0.1651(15) 0.100(9) Uiso 0.5 1 d D U . . .
C48 C 0.2623(18) -0.201(3) 0.148(3) 0.17(2) Uiso 0.5 1 d D U . . .
H48A H 0.2474 -0.1519 0.1647 0.250 Uiso 0.5 1 d R . . . .
H48B H 0.2446 -0.2189 0.0963 0.250 Uiso 0.5 1 d R . . . .
H48C H 0.2302 -0.2338 0.1729 0.250 Uiso 0.5 1 d R . . . .
O38 O 0.097(2) 0.1505(17) 0.7506(16) 0.126(10) Uiso 0.5 1 d . . . F 2
C49 C 0.866(3) 1.068(3) 0.598(3) 0.19(2) Uiso 0.5 1 d D U . G 2
H49A H 0.9157 1.0617 0.6305 0.286 Uiso 0.5 1 d R . . G 2
H49B H 0.8715 1.1191 0.5967 0.286 Uiso 0.5 1 d DR . . G 2
H49C H 0.8662 1.0372 0.5495 0.286 Uiso 0.5 1 d R . . G 2
C50 C 0.374(2) 0.078(2) -0.102(2) 0.112(12) Uiso 0.5 1 d D U . H 1
H50A H 0.3902 0.0524 -0.0664 0.167 Uiso 0.5 1 calc GR . . H 1
H50B H 0.3970 0.1306 -0.0836 0.167 Uiso 0.5 1 calc GR . . H 1
H50C H 0.3998 0.0595 -0.1463 0.167 Uiso 0.5 1 calc GR . . H 1
N8 N 0.276(2) 0.0666(18) -0.1190(18) 0.182(17) Uiso 0.5 1 d D U . H 1
O39 O 0.158(4) 0.096(3) -0.181(3) 0.28(3) Uiso 0.5 1 d D U . H 1
C51 C 0.226(3) 0.015(3) -0.085(4) 0.26(3) Uiso 0.5 1 d D U . H 1
H51A H 0.2073 -0.0323 -0.1197 0.390 Uiso 0.5 1 calc GR . . H 1
H51B H 0.1736 0.0341 -0.0678 0.390 Uiso 0.5 1 calc GR . . H 1
H51C H 0.2653 0.0094 -0.0438 0.390 Uiso 0.5 1 calc GR . . H 1
C52 C 0.233(4) 0.088(4) -0.170(4) 0.27(4) Uiso 0.5 1 d D . . H 1
H52 H 0.2689 0.1000 -0.2041 0.322 Uiso 0.5 1 calc R . . H 1
C53 C 0.423(2) -0.1526(18) 0.1367(19) 0.101(11) Uiso 0.5 1 d D U . . .
H53A H 0.4138 -0.1684 0.0840 0.151 Uiso 0.5 1 d R . . . .
H53B H 0.4165 -0.1013 0.1524 0.151 Uiso 0.5 1 d R . . . .
H53C H 0.4838 -0.1580 0.1545 0.151 Uiso 0.5 1 d R . . . .
C54 C 0.732(3) 1.093(2) 0.672(3) 0.157(19) Uiso 0.5 1 d D . . G 1
H54A H 0.6881 1.0637 0.6920 0.236 Uiso 0.5 1 calc GR . . G 1
H54B H 0.7019 1.1222 0.6452 0.236 Uiso 0.5 1 calc GR . . G 1
H54C H 0.7752 1.1263 0.7118 0.236 Uiso 0.5 1 calc GR . . G 1
O40 O 0.739(2) 0.567(2) 0.4989(19) 0.066(10) Uiso 0.25 1 d . . . . .
O41 O 0.430(3) 0.320(2) 0.422(2) 0.087(12) Uiso 0.25 1 d . . . . .
O42 O 0.624(3) 0.470(2) 0.551(2) 0.080(11) Uiso 0.25 1 d . . . . .
O43 O 0.584(3) 0.438(3) 0.337(3) 0.093(13) Uiso 0.25 1 d . . . . .
O44 O 0.734(4) 0.515(3) 0.526(4) 0.13(2) Uiso 0.25 1 d . . . . .
O45 O 0.595(4) 0.354(3) 0.413(3) 0.123(18) Uiso 0.25 1 d . . . . .
O46 O 0.527(5) 0.399(3) 0.406(4) 0.13(2) Uiso 0.25 1 d . . . . .
O47 O 0.412(4) 0.395(3) 0.336(3) 0.114(16) Uiso 0.25 1 d . . . . .
O48 O 0.445(5) 0.385(3) 0.399(4) 0.14(2) Uiso 0.25 1 d . . . . .
O49 O 0.629(4) 0.433(3) 0.430(3) 0.14(2) Uiso 0.25 1 d . . . . .
O50 O 0.773(4) 0.507(3) 0.579(4) 0.14(2) Uiso 0.25 1 d . . . . .
O51 O 0.609(6) 0.410(4) 0.608(4) 0.18(3) Uiso 0.25 1 d . . . . .
O52 O 0.510(6) 0.414(4) 0.595(4) 0.18(3) Uiso 0.25 1 d . . . . .
O53 O 0.470(11) 0.590(9) 0.640(9) 0.30(7) Uiso 0.25 1 d . . . . .
O54 O 0.484(5) 0.523(4) 0.642(4) 0.07(2) Uiso 0.125 1 d . . . . .
C55 C 0.238(8) 0.648(3) 1.025(3) 0.17(4) Uiso 0.25 1 d D . . C 2
H55A H 0.2849 0.6841 1.0168 0.259 Uiso 0.25 1 d R . . C 2
H55B H 0.2464 0.6458 1.0755 0.259 Uiso 0.25 1 d R . . C 2
H55C H 0.1789 0.6610 1.0143 0.259 Uiso 0.25 1 d R . . C 2
O55 O 0.082(3) 0.306(2) 1.018(2) 0.079(11) Uiso 0.25 1 d . . . . .
O56 O 0.5000 0.0000 0.0000 0.15(3) Uiso 0.25 2 d S T P . .
O57 O 0.855(4) 0.213(3) 0.111(3) 0.14(2) Uiso 0.25 1 d . . . . .
O58 O 0.883(5) 0.181(4) 0.156(4) 0.16(2) Uiso 0.25 1 d . . . . .
C56 C 0.3824(19) -0.2362(15) 0.2068(14) 0.072(8) Uiso 0.5 1 d D U . . .
H56 H 0.4451 -0.2345 0.2177 0.086 Uiso 0.5 1 calc R . . . .
N9 N 0.103(2) 0.0081(15) 0.1257(16) 0.126(11) Uiso 0.5 1 d D U . . .
O59 O 0.116(3) -0.045(2) 0.217(2) 0.223(19) Uiso 0.5 1 d D . . . .
C57 C 0.139(3) 0.055(2) 0.084(2) 0.19(2) Uiso 0.5 1 d D . . . .
H57A H 0.1936 0.0872 0.1110 0.281 Uiso 0.5 1 calc GR . . . .
H57B H 0.0951 0.0837 0.0716 0.281 Uiso 0.5 1 calc GR . . . .
H57C H 0.1548 0.0247 0.0391 0.281 Uiso 0.5 1 calc GR . . . .
C58 C 0.144(3) -0.001(3) 0.183(2) 0.23(3) Uiso 0.5 1 d D . . . .
H58 H 0.2008 0.0288 0.2013 0.280 Uiso 0.5 1 calc R . . . .
C59 C 0.008(3) -0.025(4) 0.104(4) 0.29(3) Uiso 0.5 1 d D U . . .
H59A H -0.0145 -0.0135 0.0596 0.440 Uiso 0.5 1 calc GR . . . .
H59B H -0.0272 -0.0066 0.1422 0.440 Uiso 0.5 1 calc GR . . . .
H59C H 0.0016 -0.0786 0.0954 0.440 Uiso 0.5 1 calc GR . . . .
O61 O 0.130(5) 0.282(4) 1.059(4) 0.16(2) Uiso 0.25 1 d . . . . .
O60 O 0.045(5) 0.171(4) 0.757(4) 0.14(2) Uiso 0.25 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
Br1 C11 1.900(10) . ?
V1 O4 2.057(7) . ?
V1 O5 1.590(7) . ?
V1 O7 2.047(7) . ?
V1 O24 1.809(8) 2_666 ?
V1 O26 1.825(7) 2_666 ?
V2 O1 2.043(7) . ?
V2 O2 2.035(7) 2_666 ?
V2 O18 1.599(7) . ?
V2 O23 1.811(7) . ?
V2 O26 1.798(8) . ?
V3 O8 2.038(7) 2_666 ?
V3 O13 2.040(8) . ?
V3 O24 1.813(8) . ?
V3 O25 1.812(7) . ?
V3 O30 1.603(8) . ?
V4 O6 2.044(7) . ?
V4 O9 2.036(7) . ?
V4 O22 1.598(7) . ?
V4 O23 1.811(7) . ?
V4 O25 1.820(8) . ?
V5 O3 2.048(7) 2_666 ?
V5 O12 2.053(7) . ?
V5 O19 1.824(8) . ?
V5 O27 1.608(8) . ?
V5 O29 1.809(8) . ?
V6 O11 2.044(7) . ?
V6 O16 2.042(7) 2_666 ?
V6 O17 1.813(8) . ?
V6 O21 1.815(8) . ?
V6 O31 1.609(9) . ?
Br2 C30 1.894(12) . ?
V7 O10 2.037(8) 2_666 ?
V7 O14 2.045(7) 2_666 ?
V7 O19 1.796(8) . ?
V7 O21 1.803(8) . ?
V7 O32 1.605(8) . ?
V8 O15 2.032(8) . ?
V8 O17 1.810(9) . ?
V8 O20 2.026(8) . ?
V8 O28 1.601(8) . ?
V8 O29 1.804(8) . ?
Br3 C31 1.895(12) . ?
Br4 C32 1.890(12) . ?
O1 C3 1.262(12) . ?
O2 V2 2.035(7) 2_666 ?
O2 C1 1.264(11) . ?
O3 V5 2.048(7) 2_666 ?
O3 C27 1.265(13) . ?
O4 C1 1.238(12) . ?
O6 C3 1.270(12) . ?
O7 C5 1.242(12) . ?
O8 V3 2.038(7) 2_666 ?
O8 C5 1.278(12) . ?
C1 C6 1.510(14) . ?
O9 C4 1.260(12) . ?
O10 V7 2.037(8) 2_666 ?
O10 C27 1.255(13) . ?
O11 C17 1.265(13) . ?
O12 C21 1.261(13) . ?
O13 C4 1.268(12) . ?
O14 V7 2.045(7) 2_666 ?
O14 C28 1.252(13) . ?
C2 H2 0.9500 . ?
C2 C6 1.385(13) . ?
C2 C11 1.380(15) . ?
O15 C21 1.265(13) . ?
O16 V6 2.042(7) 2_666 ?
O16 C28 1.278(13) . ?
C3 C8 1.475(16) . ?
O20 C17 1.262(14) . ?
C4 C15 1.479(15) . ?
C5 C26 1.499(15) . ?
C6 C22 1.397(14) . ?
O24 V1 1.809(8) 2_666 ?
C7 H7 0.9500 . ?
C7 C15 1.384(16) . ?
C7 C30 1.386(17) . ?
C8 C14 1.388(15) . ?
C8 C16 1.404(15) . ?
C9 C10 1.401(14) . ?
C9 C21 1.508(15) . ?
C9 C22 1.382(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.362(15) . ?
O26 V1 1.825(7) 2_666 ?
C12 C17 1.532(15) . ?
C12 C23 1.378(16) . ?
C12 C24 1.405(15) . ?
C13 C25 1.402(16) . ?
C13 C28 1.485(16) . ?
C13 C29 1.389(15) . ?
C14 H14 0.9500 . ?
C14 C32 1.377(17) . ?
C15 C24 1.415(14) . ?
C16 H16 0.9500 . ?
C16 C19 1.379(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(16) . ?
C18 C32 1.375(17) . ?
C19 C27 1.512(16) . ?
C20 H20 0.9500 . ?
C20 C26 1.398(15) . ?
C20 C31 1.373(17) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C30 1.392(16) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C31 1.389(18) . ?
C26 C29 1.374(15) . ?
C29 H29 0.9500 . ?
N1 C33 1.45(2) . ?
N1 C34 1.44(3) . ?
N1 C35 1.32(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 0.9500 . ?
C35 O33 1.48(4) . ?
N2 C36 1.428(16) . ?
N2 C37 1.454(16) . ?
N2 C38 1.276(15) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9798 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O34 C38 1.179(16) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 N3 1.443(18) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9799 . ?
C40 H40C 0.9800 . ?
C40 N3 1.455(19) . ?
N3 H3AA 0.9100 . ?
N3 H3AB 0.9100 . ?
N3 H3BC 0.9100 . ?
N3 H3BD 0.9100 . ?
N3 C55 1.46(2) . ?
N4 C41 1.406(16) . ?
N4 C42 1.315(16) . ?
N4 C43 1.464(17) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?
C42 O35 1.277(18) . ?
C43 H43A 0.9799 . ?
C43 H43B 0.9803 . ?
C43 H43C 0.9798 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 N5 1.471(17) . ?
N5 H5BC 0.9100 . ?
N5 H5BD 0.9100 . ?
N5 H5AA 0.9100 . ?
N5 H5AB 0.9100 . ?
N5 C49 1.472(19) . ?
N5 C54 1.470(19) . ?
N6 C45 1.435(17) . ?
N6 C46 1.456(18) . ?
N6 C47 1.300(18) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 0.9500 . ?
C47 O36 1.274(19) . ?
O37 C56 1.11(3) . ?
N7 C48 1.460(18) . ?
N7 C53 1.430(17) . ?
N7 C56 1.292(17) . ?
C48 H48A 0.9798 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9801 . ?
O38 O60 0.94(7) . ?
C49 H49A 0.9801 . ?
C49 H49B 0.9798 . ?
C49 H49C 0.9799 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 N8 1.465(18) . ?
N8 C51 1.472(19) . ?
N8 C52 1.310(19) . ?
O39 C52 1.18(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9798 . ?
C53 H53B 0.9799 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O40 O44 1.24(7) . ?
O41 O48 1.41(7) . ?
O42 O51 1.78(9) . ?
O43 O53 1.11(16) 2_666 ?
O43 O54 1.40(9) 2_666 ?
O44 O50 1.18(7) . ?
O45 O46 1.45(8) . ?
O45 O49 1.47(7) . ?
O46 O48 1.23(8) . ?
O46 O49 1.57(9) . ?
O46 O53 0.96(16) 2_666 ?
O47 O48 1.33(7) . ?
O47 O53 1.77(16) 2_666 ?
O48 O53 1.62(17) 2_666 ?
O51 O52 1.51(10) . ?
O53 O43 1.11(16) 2_666 ?
O53 O46 0.96(16) 2_666 ?
O53 O47 1.77(16) 2_666 ?
O53 O48 1.62(17) 2_666 ?
O53 O54 1.35(16) . ?
O54 O43 1.40(9) 2_666 ?
C55 H55A 0.9799 . ?
C55 H55B 0.9799 . ?
C55 H55C 0.9799 . ?
O55 O61 1.24(7) . ?
O57 O58 1.25(8) . ?
C56 H56 0.9500 . ?
N9 C57 1.432(18) . ?
N9 C58 1.283(18) . ?
N9 C59 1.474(19) . ?
O59 C58 1.235(19) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 V1 O4 97.7(4) . . ?
O5 V1 O7 97.6(3) . . ?
O5 V1 O24 103.3(4) . 2_666 ?
O5 V1 O26 102.5(4) . 2_666 ?
O7 V1 O4 79.5(3) . . ?
O24 V1 O4 156.7(3) 2_666 . ?
O24 V1 O7 87.6(3) 2_666 . ?
O24 V1 O26 97.5(3) 2_666 2_666 ?
O26 V1 O4 87.7(3) 2_666 . ?
O26 V1 O7 157.4(3) 2_666 . ?
O2 V2 O1 77.9(3) 2_666 . ?
O18 V2 O1 98.5(4) . . ?
O18 V2 O2 98.5(3) . 2_666 ?
O18 V2 O23 103.6(4) . . ?
O18 V2 O26 102.9(4) . . ?
O23 V2 O1 86.9(3) . . ?
O23 V2 O2 154.8(3) . 2_666 ?
O26 V2 O1 155.5(3) . . ?
O26 V2 O2 87.2(3) . 2_666 ?
O26 V2 O23 99.3(3) . . ?
O8 V3 O13 78.0(3) 2_666 . ?
O24 V3 O8 87.2(3) . 2_666 ?
O24 V3 O13 155.0(3) . . ?
O25 V3 O8 155.9(3) . 2_666 ?
O25 V3 O13 87.2(3) . . ?
O25 V3 O24 99.3(3) . . ?
O30 V3 O8 97.9(3) . 2_666 ?
O30 V3 O13 98.8(4) . . ?
O30 V3 O24 103.2(4) . . ?
O30 V3 O25 103.1(4) . . ?
O9 V4 O6 79.4(3) . . ?
O22 V4 O6 96.9(4) . . ?
O22 V4 O9 97.0(4) . . ?
O22 V4 O23 103.3(4) . . ?
O22 V4 O25 102.6(4) . . ?
O23 V4 O6 88.0(3) . . ?
O23 V4 O9 157.3(3) . . ?
O23 V4 O25 97.3(4) . . ?
O25 V4 O6 158.0(3) . . ?
O25 V4 O9 88.0(3) . . ?
O3 V5 O12 77.6(3) 2_666 . ?
O19 V5 O3 87.7(3) . 2_666 ?
O19 V5 O12 155.5(3) . . ?
O27 V5 O3 97.8(4) . 2_666 ?
O27 V5 O12 98.0(4) . . ?
O27 V5 O19 103.4(4) . . ?
O27 V5 O29 103.6(4) . . ?
O29 V5 O3 156.1(3) . 2_666 ?
O29 V5 O12 88.8(3) . . ?
O29 V5 O19 97.6(4) . . ?
O16 V6 O11 77.7(3) 2_666 . ?
O17 V6 O11 88.3(3) . . ?
O17 V6 O16 156.2(3) . 2_666 ?
O17 V6 O21 97.8(4) . . ?
O21 V6 O11 155.7(3) . . ?
O21 V6 O16 88.0(3) . 2_666 ?
O31 V6 O11 97.8(4) . . ?
O31 V6 O16 97.8(4) . 2_666 ?
O31 V6 O17 103.1(4) . . ?
O31 V6 O21 103.6(4) . . ?
O10 V7 O14 77.2(3) 2_666 2_666 ?
O19 V7 O10 87.8(3) . 2_666 ?
O19 V7 O14 155.9(3) . 2_666 ?
O19 V7 O21 98.8(4) . . ?
O21 V7 O10 155.1(3) . 2_666 ?
O21 V7 O14 87.9(3) . 2_666 ?
O32 V7 O10 98.4(4) . 2_666 ?
O32 V7 O14 97.4(4) . 2_666 ?
O32 V7 O19 103.5(4) . . ?
O32 V7 O21 103.2(4) . . ?
O17 V8 O15 155.6(3) . . ?
O17 V8 O20 87.7(3) . . ?
O20 V8 O15 77.2(3) . . ?
O28 V8 O15 97.7(4) . . ?
O28 V8 O17 103.5(4) . . ?
O28 V8 O20 98.5(4) . . ?
O28 V8 O29 103.3(4) . . ?
O29 V8 O15 88.2(3) . . ?
O29 V8 O17 98.5(4) . . ?
O29 V8 O20 155.1(3) . . ?
C3 O1 V2 131.6(7) . . ?
C1 O2 V2 130.9(7) . 2_666 ?
C27 O3 V5 129.9(8) . 2_666 ?
C1 O4 V1 129.9(6) . . ?
C3 O6 V4 129.7(7) . . ?
C5 O7 V1 130.4(6) . . ?
C5 O8 V3 130.3(7) . 2_666 ?
O2 C1 C6 114.9(9) . . ?
O4 C1 O2 127.9(9) . . ?
O4 C1 C6 117.1(8) . . ?
C4 O9 V4 130.1(7) . . ?
C27 O10 V7 130.6(7) . 2_666 ?
C17 O11 V6 129.1(7) . . ?
C21 O12 V5 129.2(7) . . ?
C4 O13 V3 130.8(7) . . ?
C28 O14 V7 130.8(7) . 2_666 ?
C6 C2 H2 120.4 . . ?
C11 C2 H2 120.4 . . ?
C11 C2 C6 119.1(10) . . ?
C21 O15 V8 130.4(7) . . ?
C28 O16 V6 130.7(7) . 2_666 ?
O1 C3 O6 126.9(10) . . ?
O1 C3 C8 116.4(9) . . ?
O6 C3 C8 116.7(9) . . ?
V8 O17 V6 128.1(4) . . ?
V7 O19 V5 128.3(4) . . ?
C17 O20 V8 130.5(7) . . ?
V7 O21 V6 128.2(4) . . ?
O9 C4 O13 127.5(10) . . ?
O9 C4 C15 116.4(10) . . ?
O13 C4 C15 116.1(9) . . ?
O7 C5 O8 127.6(10) . . ?
O7 C5 C26 118.0(9) . . ?
O8 C5 C26 114.5(9) . . ?
C2 C6 C1 120.3(9) . . ?
C2 C6 C22 119.6(10) . . ?
C22 C6 C1 120.1(9) . . ?
V2 O23 V4 128.5(4) . . ?
V1 O24 V3 128.4(4) 2_666 . ?
V3 O25 V4 128.1(4) . . ?
C15 C7 H7 119.6 . . ?
C15 C7 C30 120.9(11) . . ?
C30 C7 H7 119.6 . . ?
C14 C8 C3 120.9(10) . . ?
C14 C8 C16 119.0(11) . . ?
C16 C8 C3 120.1(10) . . ?
C10 C9 C21 119.9(10) . . ?
C22 C9 C10 119.7(10) . . ?
C22 C9 C21 120.4(9) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.1(10) . . ?
C11 C10 H10 120.4 . . ?
V2 O26 V1 128.6(4) . 2_666 ?
C2 C11 Br1 119.9(8) . . ?
C10 C11 Br1 117.9(8) . . ?
C10 C11 C2 122.1(9) . . ?
C23 C12 C17 118.1(11) . . ?
C23 C12 C24 122.9(10) . . ?
C24 C12 C17 118.9(11) . . ?
C25 C13 C28 119.4(10) . . ?
C29 C13 C25 118.7(10) . . ?
C29 C13 C28 121.9(10) . . ?
C8 C14 H14 120.3 . . ?
C32 C14 C8 119.4(11) . . ?
C32 C14 H14 120.3 . . ?
V8 O29 V5 128.3(4) . . ?
C7 C15 C4 121.9(10) . . ?
C7 C15 C24 119.0(10) . . ?
C24 C15 C4 119.0(10) . . ?
C8 C16 H16 120.0 . . ?
C19 C16 C8 120.0(10) . . ?
C19 C16 H16 120.0 . . ?
O11 C17 C12 116.2(11) . . ?
O20 C17 O11 128.1(10) . . ?
O20 C17 C12 115.7(11) . . ?
C19 C18 H18 121.1 . . ?
C32 C18 H18 121.1 . . ?
C32 C18 C19 117.8(12) . . ?
C16 C19 C18 121.2(11) . . ?
C16 C19 C27 121.0(10) . . ?
C18 C19 C27 117.8(11) . . ?
C26 C20 H20 120.4 . . ?
C31 C20 H20 120.4 . . ?
C31 C20 C26 119.1(12) . . ?
O12 C21 O15 128.1(10) . . ?
O12 C21 C9 116.6(10) . . ?
O15 C21 C9 115.2(9) . . ?
C6 C22 H22 119.9 . . ?
C9 C22 C6 120.2(9) . . ?
C9 C22 H22 119.9 . . ?
C12 C23 H23 121.3 . . ?
C12 C23 C30 117.4(11) . . ?
C30 C23 H23 121.3 . . ?
C12 C24 C15 118.2(10) . . ?
C12 C24 H24 120.9 . . ?
C15 C24 H24 120.9 . . ?
C13 C25 H25 120.5 . . ?
C31 C25 C13 119.0(11) . . ?
C31 C25 H25 120.5 . . ?
C20 C26 C5 119.4(10) . . ?
C29 C26 C5 121.1(9) . . ?
C29 C26 C20 119.5(10) . . ?
O3 C27 C19 115.6(11) . . ?
O10 C27 O3 127.5(11) . . ?
O10 C27 C19 116.9(10) . . ?
O14 C28 O16 126.6(10) . . ?
O14 C28 C13 117.0(10) . . ?
O16 C28 C13 116.4(10) . . ?
C13 C29 H29 119.2 . . ?
C26 C29 C13 121.7(10) . . ?
C26 C29 H29 119.2 . . ?
C7 C30 Br2 121.2(9) . . ?
C7 C30 C23 121.5(11) . . ?
C23 C30 Br2 117.2(9) . . ?
C20 C31 Br3 120.4(10) . . ?
C20 C31 C25 121.8(11) . . ?
C25 C31 Br3 117.7(9) . . ?
C14 C32 Br4 119.0(9) . . ?
C18 C32 Br4 118.3(10) . . ?
C18 C32 C14 122.6(11) . . ?
C34 N1 C33 127(3) . . ?
C35 N1 C33 130(3) . . ?
C35 N1 C34 103(3) . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C34 H34A 109.5 . . ?
N1 C34 H34B 109.5 . . ?
N1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C35 H35 126.7 . . ?
N1 C35 O33 107(3) . . ?
O33 C35 H35 126.7 . . ?
C36 N2 C37 119.6(18) . . ?
C38 N2 C36 115.8(19) . . ?
C38 N2 C37 124.6(19) . . ?
N2 C36 H36A 109.2 . . ?
N2 C36 H36B 111.3 . . ?
N2 C36 H36C 107.9 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.4 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 H37A 109.5 . . ?
N2 C37 H37B 109.5 . . ?
N2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 H38 109.7 . . ?
O34 C38 N2 141(3) . . ?
O34 C38 H38 109.7 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N3 C39 H39A 109.5 . . ?
N3 C39 H39B 109.5 . . ?
N3 C39 H39C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C40 H40A 111.9 . . ?
N3 C40 H40B 110.5 . . ?
N3 C40 H40C 106.0 . . ?
C39 N3 C40 119(3) . . ?
C39 N3 H3AA 107.5 . . ?
C39 N3 H3AB 107.5 . . ?
C39 N3 H3BC 107.8 . . ?
C39 N3 H3BD 107.8 . . ?
C39 N3 C55 118(3) . . ?
C40 N3 H3AA 107.5 . . ?
C40 N3 H3AB 107.5 . . ?
H3AA N3 H3AB 107.0 . . ?
H3BC N3 H3BD 107.2 . . ?
C55 N3 H3BC 107.8 . . ?
C55 N3 H3BD 107.8 . . ?
C41 N4 C43 116(2) . . ?
C42 N4 C41 122(2) . . ?
C42 N4 C43 123(2) . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 H42 120.8 . . ?
O35 C42 N4 118(3) . . ?
O35 C42 H42 120.8 . . ?
N4 C43 H43A 109.8 . . ?
N4 C43 H43B 109.2 . . ?
N4 C43 H43C 109.4 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C44 H44A 109.5 . . ?
N5 C44 H44B 109.5 . . ?
N5 C44 H44C 109.5 . . ?
C44 N5 H5BC 107.2 . . ?
C44 N5 H5BD 107.2 . . ?
C44 N5 H5AA 109.6 . . ?
C44 N5 H5AB 109.6 . . ?
C44 N5 C49 120(3) . . ?
H5BC N5 H5BD 106.9 . . ?
H5AA N5 H5AB 108.1 . . ?
C49 N5 H5BC 107.2 . . ?
C49 N5 H5BD 107.2 . . ?
C54 N5 C44 110(2) . . ?
C54 N5 H5AA 109.6 . . ?
C54 N5 H5AB 109.6 . . ?
C45 N6 C46 118(2) . . ?
C47 N6 C45 125(3) . . ?
C47 N6 C46 116(2) . . ?
N6 C45 H45A 109.5 . . ?
N6 C45 H45B 109.5 . . ?
N6 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N6 C46 H46A 109.5 . . ?
N6 C46 H46B 109.5 . . ?
N6 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N6 C47 H47 121.9 . . ?
O36 C47 N6 116(3) . . ?
O36 C47 H47 121.9 . . ?
C53 N7 C48 123(2) . . ?
C56 N7 C48 115(2) . . ?
C56 N7 C53 122(2) . . ?
N7 C48 H48A 109.1 . . ?
N7 C48 H48B 109.6 . . ?
N7 C48 H48C 109.8 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N5 C49 H49A 109.0 . . ?
N5 C49 H49B 109.8 . . ?
N5 C49 H49C 109.6 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N8 C50 H50A 109.5 . . ?
N8 C50 H50B 109.5 . . ?
N8 C50 H50C 109.5 . . ?
C50 N8 C51 115(2) . . ?
C52 N8 C50 125(3) . . ?
C52 N8 C51 119(3) . . ?
N8 C51 H51A 109.5 . . ?
N8 C51 H51B 109.5 . . ?
N8 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N8 C52 H52 113.5 . . ?
O39 C52 N8 133(6) . . ?
O39 C52 H52 113.5 . . ?
N7 C53 H53A 109.8 . . ?
N7 C53 H53B 109.5 . . ?
N7 C53 H53C 109.1 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N5 C54 H54A 109.5 . . ?
N5 C54 H54B 109.5 . . ?
N5 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O53 O43 O54 64(9) 2_666 2_666 ?
O50 O44 O40 131(7) . . ?
O46 O45 O49 65(4) . . ?
O45 O46 O49 58(4) . . ?
O48 O46 O45 132(7) . . ?
O48 O46 O49 166(7) . . ?
O53 O46 O45 106(10) 2_666 . ?
O53 O46 O48 94(10) 2_666 . ?
O53 O46 O49 90(10) 2_666 . ?
O48 O47 O53 61(6) . 2_666 ?
O41 O48 O53 125(8) . 2_666 ?
O46 O48 O41 101(6) . . ?
O46 O48 O47 110(7) . . ?
O46 O48 O53 36(6) . 2_666 ?
O47 O48 O41 127(6) . . ?
O47 O48 O53 73(7) . 2_666 ?
O45 O49 O46 57(4) . . ?
O52 O51 O42 86(5) . . ?
O43 O53 O47 130(10) 2_666 2_666 ?
O43 O53 O48 168(10) 2_666 2_666 ?
O43 O53 O54 68(10) 2_666 . ?
O46 O53 O43 133(10) 2_666 2_666 ?
O46 O53 O47 95(10) 2_666 2_666 ?
O46 O53 O48 49(10) 2_666 2_666 ?
O46 O53 O54 115(10) 2_666 . ?
O48 O53 O47 46(5) 2_666 2_666 ?
O54 O53 O47 79(9) . 2_666 ?
O54 O53 O48 100(10) . 2_666 ?
O53 O54 O43 48(8) . 2_666 ?
N3 C55 H55A 112.1 . . ?
N3 C55 H55B 110.9 . . ?
N3 C55 H55C 105.4 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O37 C56 N7 128(3) . . ?
O37 C56 H56 116.2 . . ?
N7 C56 H56 116.2 . . ?
C57 N9 C59 116(3) . . ?
C58 N9 C57 125(3) . . ?
C58 N9 C59 119(3) . . ?
N9 C57 H57A 109.5 . . ?
N9 C57 H57B 109.5 . . ?
N9 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N9 C58 H58 116.9 . . ?
O59 C58 N9 126(4) . . ?
O59 C58 H58 116.9 . . ?
N9 C59 H59A 109.5 . . ?
N9 C59 H59B 109.5 . . ?
N9 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

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
V1 O4 C1 O2 -2.9(15) . . . . ?
V1 O4 C1 C6 -179.2(6) . . . . ?
V1 O7 C5 O8 0.9(17) . . . . ?
V1 O7 C5 C26 -178.4(7) . . . . ?
V2 O1 C3 O6 -1.3(14) . . . . ?
V2 O1 C3 C8 177.5(6) . . . . ?
V2 O2 C1 O4 1.3(15) 2_666 . . . ?
V2 O2 C1 C6 177.7(6) 2_666 . . . ?
V3 O8 C5 O7 0.5(17) 2_666 . . . ?
V3 O8 C5 C26 179.8(7) 2_666 . . . ?
V3 O13 C4 O9 3.6(15) . . . . ?
V3 O13 C4 C15 -176.8(6) . . . . ?
V4 O6 C3 O1 0.9(13) . . . . ?
V4 O6 C3 C8 -178.0(6) . . . . ?
V4 O9 C4 O13 -2.8(15) . . . . ?
V4 O9 C4 C15 177.6(6) . . . . ?
V5 O3 C27 O10 6.2(14) 2_666 . . . ?
V5 O3 C27 C19 -173.6(6) 2_666 . . . ?
V5 O12 C21 O15 2.8(15) . . . . ?
V5 O12 C21 C9 -175.0(6) . . . . ?
V6 O11 C17 O20 -6.5(15) . . . . ?
V6 O11 C17 C12 174.3(6) . . . . ?
V6 O16 C28 O14 -0.1(16) 2_666 . . . ?
V6 O16 C28 C13 177.9(7) 2_666 . . . ?
V7 O10 C27 O3 -6.8(14) 2_666 . . . ?
V7 O10 C27 C19 173.0(6) 2_666 . . . ?
V7 O14 C28 O16 2.0(16) 2_666 . . . ?
V7 O14 C28 C13 -175.9(7) 2_666 . . . ?
V8 O15 C21 O12 -5.0(16) . . . . ?
V8 O15 C21 C9 172.8(6) . . . . ?
V8 O20 C17 O11 8.0(16) . . . . ?
V8 O20 C17 C12 -172.7(6) . . . . ?
O1 V2 O23 V4 -61.8(5) . . . . ?
O1 V2 O26 V1 9.4(11) . . . 2_666 ?
O1 C3 C8 C14 -179.2(9) . . . . ?
O1 C3 C8 C16 -1.0(13) . . . . ?
O2 V2 O23 V4 -9.1(11) 2_666 . . . ?
O2 V2 O26 V1 61.6(5) 2_666 . . 2_666 ?
O2 C1 C6 C2 177.6(9) . . . . ?
O2 C1 C6 C22 -1.1(13) . . . . ?
O3 V5 O19 V7 -61.2(6) 2_666 . . . ?
O3 V5 O29 V8 4.8(13) 2_666 . . . ?
O4 C1 C6 C2 -5.6(14) . . . . ?
O4 C1 C6 C22 175.7(9) . . . . ?
O6 V4 O23 V2 62.1(5) . . . . ?
O6 V4 O25 V3 -6.9(12) . . . . ?
O6 C3 C8 C14 -0.2(14) . . . . ?
O6 C3 C8 C16 178.0(8) . . . . ?
O7 C5 C26 C20 9.2(17) . . . . ?
O7 C5 C26 C29 -171.8(10) . . . . ?
O8 V3 O24 V1 -62.3(5) 2_666 . . 2_666 ?
O8 V3 O25 V4 10.1(12) 2_666 . . . ?
O8 C5 C26 C20 -170.2(11) . . . . ?
O8 C5 C26 C29 8.8(16) . . . . ?
C1 C6 C22 C9 -179.7(9) . . . . ?
O9 V4 O23 V2 6.0(12) . . . . ?
O9 V4 O25 V3 -61.6(5) . . . . ?
O9 C4 C15 C7 -1.1(14) . . . . ?
O9 C4 C15 C24 -178.1(8) . . . . ?
O10 V7 O19 V5 61.5(6) 2_666 . . . ?
O10 V7 O21 V6 -8.9(13) 2_666 . . . ?
O11 V6 O17 V8 -60.9(6) . . . . ?
O11 V6 O21 V7 7.1(13) . . . . ?
O12 V5 O19 V7 -8.7(12) . . . . ?
O12 V5 O29 V8 59.6(6) . . . . ?
O13 V3 O24 V1 -9.2(11) . . . 2_666 ?
O13 V3 O25 V4 61.7(5) . . . . ?
O13 C4 C15 C7 179.2(9) . . . . ?
O13 C4 C15 C24 2.2(13) . . . . ?
O14 V7 O19 V5 10.4(12) 2_666 . . . ?
O14 V7 O21 V6 -61.6(6) 2_666 . . . ?
C2 C6 C22 C9 1.6(15) . . . . ?
O15 V8 O17 V6 10.3(12) . . . . ?
O15 V8 O29 V5 -60.6(6) . . . . ?
O16 V6 O17 V8 -7.4(12) 2_666 . . . ?
O16 V6 O21 V7 60.6(6) 2_666 . . . ?
C3 C8 C14 C32 177.4(11) . . . . ?
C3 C8 C16 C19 -176.8(9) . . . . ?
O17 V6 O21 V7 -96.2(6) . . . . ?
O17 V8 O29 V5 95.8(6) . . . . ?
O18 V2 O23 V4 -159.9(5) . . . . ?
O18 V2 O26 V1 159.7(5) . . . 2_666 ?
O19 V5 O29 V8 -96.7(6) . . . . ?
O19 V7 O21 V6 95.2(6) . . . . ?
O20 V8 O17 V6 61.4(6) . . . . ?
O20 V8 O29 V5 -7.2(13) . . . . ?
O21 V6 O17 V8 95.5(6) . . . . ?
O21 V7 O19 V5 -94.4(6) . . . . ?
C4 C15 C24 C12 177.7(9) . . . . ?
O22 V4 O23 V2 158.7(5) . . . . ?
O22 V4 O25 V3 -158.4(5) . . . . ?
C5 C26 C29 C13 177.2(10) . . . . ?
C6 C2 C11 Br1 -179.1(7) . . . . ?
C6 C2 C11 C10 2.6(16) . . . . ?
O23 V2 O26 V1 -93.9(5) . . . 2_666 ?
O23 V4 O25 V3 96.2(5) . . . . ?
O24 V3 O25 V4 -94.0(6) . . . . ?
O25 V3 O24 V1 94.3(5) . . . 2_666 ?
O25 V4 O23 V2 -96.5(5) . . . . ?
C7 C15 C24 C12 0.6(14) . . . . ?
C8 C14 C32 Br4 -178.4(9) . . . . ?
C8 C14 C32 C18 0(2) . . . . ?
C8 C16 C19 C18 -0.8(15) . . . . ?
C8 C16 C19 C27 176.7(8) . . . . ?
C9 C10 C11 Br1 -179.5(8) . . . . ?
C9 C10 C11 C2 -1.1(16) . . . . ?
C10 C9 C21 O12 -179.3(9) . . . . ?
C10 C9 C21 O15 2.6(14) . . . . ?
C10 C9 C22 C6 -0.1(15) . . . . ?
O26 V2 O23 V4 94.3(5) . . . . ?
C11 C2 C6 C1 178.5(9) . . . . ?
C11 C2 C6 C22 -2.8(15) . . . . ?
C12 C23 C30 Br2 179.0(8) . . . . ?
C12 C23 C30 C7 -1.4(18) . . . . ?
O27 V5 O19 V7 -158.6(6) . . . . ?
O27 V5 O29 V8 157.6(6) . . . . ?
C13 C25 C31 Br3 -179.4(10) . . . . ?
C13 C25 C31 C20 0(2) . . . . ?
C14 C8 C16 C19 1.4(15) . . . . ?
O28 V8 O17 V6 159.6(5) . . . . ?
O28 V8 O29 V5 -158.1(6) . . . . ?
O29 V5 O19 V7 95.4(6) . . . . ?
O29 V8 O17 V6 -94.4(6) . . . . ?
C15 C7 C30 Br2 179.9(9) . . . . ?
C15 C7 C30 C23 0.3(19) . . . . ?
C16 C8 C14 C32 -0.9(17) . . . . ?
C16 C19 C27 O3 2.6(13) . . . . ?
C16 C19 C27 O10 -177.2(9) . . . . ?
C17 C12 C23 C30 177.5(10) . . . . ?
C17 C12 C24 C15 -177.1(8) . . . . ?
C18 C19 C27 O3 -179.8(9) . . . . ?
C18 C19 C27 O10 0.4(13) . . . . ?
C19 C18 C32 Br4 179.0(9) . . . . ?
C19 C18 C32 C14 1(2) . . . . ?
O30 V3 O24 V1 -159.8(5) . . . 2_666 ?
O30 V3 O25 V4 160.1(5) . . . . ?
C20 C26 C29 C13 -3.8(18) . . . . ?
C21 C9 C10 C11 -177.6(9) . . . . ?
C21 C9 C22 C6 177.3(9) . . . . ?
C22 C9 C10 C11 -0.1(16) . . . . ?
C22 C9 C21 O12 3.3(14) . . . . ?
C22 C9 C21 O15 -174.8(9) . . . . ?
C23 C12 C17 O11 -178.5(9) . . . . ?
C23 C12 C17 O20 2.2(14) . . . . ?
C23 C12 C24 C15 -1.8(15) . . . . ?
C24 C12 C17 O11 -2.9(13) . . . . ?
C24 C12 C17 O20 177.7(9) . . . . ?
C24 C12 C23 C30 2.2(16) . . . . ?
O31 V6 O17 V8 -158.5(6) . . . . ?
O31 V6 O21 V7 158.1(6) . . . . ?
C25 C13 C28 O14 -8.7(16) . . . . ?
C25 C13 C28 O16 173.1(11) . . . . ?
C25 C13 C29 C26 2.2(18) . . . . ?
C26 C20 C31 Br3 177.8(10) . . . . ?
C26 C20 C31 C25 -1(2) . . . . ?
C28 C13 C25 C31 179.6(12) . . . . ?
C28 C13 C29 C26 -177.5(11) . . . . ?
C29 C13 C25 C31 0(2) . . . . ?
C29 C13 C28 O14 171.0(10) . . . . ?
C29 C13 C28 O16 -7.2(16) . . . . ?
C30 C7 C15 C4 -176.9(10) . . . . ?
C30 C7 C15 C24 0.1(17) . . . . ?
C31 C20 C26 C5 -177.7(12) . . . . ?
C31 C20 C26 C29 3(2) . . . . ?
C32 C18 C19 C16 -0.3(17) . . . . ?
C32 C18 C19 C27 -177.9(11) . . . . ?
O32 V7 O19 V5 159.7(6) . . . . ?
O32 V7 O21 V6 -158.7(6) . . . . ?
C33 N1 C35 O33 -9(3) . . . . ?
C34 N1 C35 O33 173(2) . . . . ?
C36 N2 C38 O34 178.6(14) . . . . ?
C37 N2 C38 O34 -2(3) . . . . ?
C41 N4 C42 O35 177(2) . . . . ?
C43 N4 C42 O35 -3(3) . . . . ?
C45 N6 C47 O36 173(3) . . . . ?
C46 N6 C47 O36 -8(5) . . . . ?
C48 N7 C56 O37 -1(6) . . . . ?
C50 N8 C52 O39 -163(9) . . . . ?
C51 N8 C52 O39 29(15) . . . . ?
C53 N7 C56 O37 -180(4) . . . . ?
O45 O46 O48 O41 19(11) . . . . ?
O45 O46 O48 O47 -118(9) . . . . ?
O45 O46 O48 O53 -116(15) . . . 2_666 ?
O46 O53 O54 O43 -128(21) 2_666 . . 2_666 ?
O47 O53 O54 O43 142(11) 2_666 . . 2_666 ?
O48 O46 O49 O45 141(32) . . . . ?
O48 O53 O54 O43 -178(14) 2_666 . . 2_666 ?
O49 O45 O46 O48 -168(10) . . . . ?
O49 O45 O46 O53 80(13) . . . 2_666 ?
O49 O46 O48 O41 -115(30) . . . . ?
O49 O46 O48 O47 108(31) . . . . ?
O49 O46 O48 O53 109(35) . . . 2_666 ?
O53 O46 O48 O41 135(12) 2_666 . . . ?
O53 O46 O48 O47 -1(13) 2_666 . . . ?
O53 O46 O49 O45 -109(12) 2_666 . . . ?
O53 O47 O48 O41 -122(10) 2_666 . . . ?
O53 O47 O48 O46 1(8) 2_666 . . . ?
C57 N9 C58 O59 -174(3) . . . . ?
C59 N9 C58 O59 12(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'



# start Validation Reply Form

_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  O14    ..  O21     ..       1.78 Ang.  
RESPONSE: Short contacts are observed between disordered, possibly water
molecules.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_DMA_hydoughnut-3
_database_code_depnum_ccdc_archive 'CCDC 1057221'
_audit_update_record             
;
2015-03-31 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;
_audit_creation_date             2015-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C72 H48 Cl2 O72 V16, 5(Cl), 8(C2 H8 N), C3 H7 N O, 13.67(O0.75)'
_chemical_formula_sum            'C91 H119 Cl7 N9 O83.25 V16'
_chemical_formula_weight         3734.13
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9214(6)
_cell_length_b                   16.0334(7)
_cell_length_c                   16.7794(7)
_cell_angle_alpha                79.476(2)
_cell_angle_beta                 82.828(3)
_cell_angle_gamma                81.284(2)
_cell_volume                     3881.7(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.871
_cell_measurement_theta_min      3.011
_shelx_estimated_absorpt_T_max   0.445
_shelx_estimated_absorpt_T_min   0.445
_exptl_absorpt_coefficient_mu    9.656
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1117 before and 0.0738 after correction. The Ratio of minimum to maximum transmission is 0.6923. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1881
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47498
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.083
_diffrn_reflns_theta_min         2.828
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9331
_reflns_number_total             13009
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         13009
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0755
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+24.4560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1980
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 N4-C47 = N4-C48
 1.46 with sigma of 0.02
 N4-C46
 1.31 with sigma of 0.02
 C54-C27 = C53-C54 = C52-C53 = C52-C28 = C27-C21 = C28-C21 = C40-C39 = C41-C40
 = C41-C28 = C39-C27
 1.38 with sigma of 0.02
 N6-C36 = N6-C35
 1.47 with sigma of 0.02
 C51-C49 = C51-C50 = N5-C49 = N5-C50
 1.47 with sigma of 0.02
 N7-C56 = N7-C51
 1.47 with sigma of 0.02
 O49-C55
 1.42 with sigma of 0.02
 C47-C46
 2.41 with sigma of 0.04
 C46-C48
 2.41 with sigma of 0.04
 C48-C47
 2.47 with sigma of 0.04
 C52-C21
 2.39 with sigma of 0.04
 C28-C27
 2.39 with sigma of 0.04
 C39-C41
 2.39 with sigma of 0.04
 C53-C28
 2.39 with sigma of 0.04
 C54-C52
 2.39 with sigma of 0.04
 C21-C54
 2.39 with sigma of 0.04
 C27-C53
 2.39 with sigma of 0.04
 C40-C28
 2.39 with sigma of 0.04
 C41-C21
 2.39 with sigma of 0.04
 C21-C39
 2.39 with sigma of 0.04
 C27-C40
 2.39 with sigma of 0.04
 C56-C51
 2.47 with sigma of 0.04
3. Restrained planarity
 C21, C27, C28, C39, C40, C41
 with sigma of 0.1
 C21, C27, C28, C52, C53, C54
 with sigma of 0.1
 O37, N4, C46, C47, C48
 with sigma of 0.1
 C52, C53, C54, O49
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C46: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C36: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C35: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
N2 \\sim C36: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
N2 \\sim C35: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C36 \\sim N6: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C35 \\sim N6: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
N7 \\sim C56: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
N7 \\sim C51: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C53 \\sim O49: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C45) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C54) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C53) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C51) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C56) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O49) \\sim Ueq, Uanis(O36) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: C32(0.75) H32A(0.75) H32B(0.75) H32C(0.75) C33(0.75) H33A(0.75)
 H33B(0.75) H33C(0.75) C34(0.75) H34A(0.75) H34B(0.75) H34C(0.75) N2(0.75)
 H2A(0.75) H2B(0.75) H35A(0.75) H35B(0.75) H35C(0.75) H35D(0.25) H35E(0.25)
 H35F(0.25) H36A(0.75) H36B(0.75) H36C(0.75) H36D(0.25) H36E(0.25) H36F(0.25)
 C39(0.66667) H39(0.66667) C40(0.66667) C41(0.66667) H41(0.66667) O36(0.66667)
 C42(0.66667) H42A(0.66667) H42B(0.66667) H42C(0.66667) C43(0.25) H43A(0.25)
 H43B(0.25) H43C(0.25) C44(0.25) H44A(0.25) H44B(0.25) H44C(0.25) C45(0.25)
 H45A(0.25) H45B(0.25) H45C(0.25) Cl4(0.5) O37(0.5) N4(0.5) C46(0.5) H46(0.5)
 C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5) C48(0.5) H48A(0.5) H48B(0.5) H48C(0.5)
 O38(0.5) N5(0.75) H5A(0.75) H5B(0.75) C49(0.75) H49A(0.75) H49B(0.75)
 H49C(0.75) C50(0.75) H50A(0.75) H50B(0.75) H50C(0.75) C51(0.25) H51A(0.25)
 H51B(0.25) H51C(0.25) O39(0.25) O40(0.25) O41(0.25) O42(0.25) O43(0.125)
 O44(0.125) O45(0.125) O46(0.125) O47(0.25) O48(0.125) C52(0.33333)
 H52(0.33333) C53(0.33333) C54(0.33333) H54(0.33333) O49(0.33333) O51(0.5)
 O52(0.5) O53(0.25) O54(0.25) O55(0.25) C55(0.33333) H55A(0.33333)
 H55B(0.33333) H55C(0.33333) N6(0.25) H6A(0.25) H6B(0.25) C56(0.25) H56A(0.25)
 H56B(0.25) H56C(0.25) N7(0.25) H7A(0.25) H7B(0.25)
6.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N5(H5A,H5B), N6(H6A,H6B), N7(H7A,H7B)
6.b Me refined with riding coordinates:
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C35(H35D,H35E,H35F), C36(H36A,
 H36B,H36C), C36(H36D,H36E,H36F), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C)
6.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C16(H16), C19(H19), C20(H20), C21(H21), C24(H24),
 C25(H25), C30(H30), C39(H39), C41(H41), C46(H46), C52(H52), C54(H54)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
V1 V -0.37564(9) 0.78174(8) 0.45469(7) 0.0239(3) Uani 1 1 d . . . . .
V2 V -0.01825(8) 0.73813(8) -0.15374(8) 0.0242(3) Uani 1 1 d . . . . .
V3 V -0.38155(8) 0.61670(8) 0.36777(7) 0.0221(3) Uani 1 1 d . . . . .
V4 V -0.39618(8) 1.35609(8) -0.39719(7) 0.0224(3) Uani 1 1 d . . . . .
V5 V -0.75018(8) 1.40155(8) 0.21104(7) 0.0206(3) Uani 1 1 d . . . . .
V6 V -0.86408(8) 1.41393(8) 0.05516(7) 0.0231(3) Uani 1 1 d . . . . .
V7 V -0.59625(9) 0.81056(8) 0.48309(7) 0.0241(3) Uani 1 1 d . . . . .
V8 V -0.86480(8) 1.24795(9) 0.30808(7) 0.0273(3) Uani 1 1 d . . . . .
Cl1 Cl -0.78912(11) 1.25671(11) 0.14597(10) 0.0230(4) Uani 1 1 d . . . . .
Cl2 Cl -0.50693(11) 1.22389(11) -0.33479(10) 0.0234(4) Uani 1 1 d . . . . .
O1 O -0.0594(3) 0.7737(3) -0.0433(3) 0.0266(11) Uani 1 1 d . . . . .
O2 O -0.3057(3) 1.2636(3) -0.3423(3) 0.0250(11) Uani 1 1 d . . . . .
O3 O -0.6528(3) 1.4023(3) 0.1145(3) 0.0211(10) Uani 1 1 d . . . . .
O4 O -0.3568(3) 0.6674(3) 0.4468(3) 0.0257(11) Uani 1 1 d . . . . .
O5 O -0.0586(3) 0.8665(3) -0.1851(3) 0.0273(11) Uani 1 1 d . . . . .
O6 O -0.2968(3) 0.6877(3) 0.2885(3) 0.0229(10) Uani 1 1 d . . . . .
O7 O -0.1379(3) 0.8756(3) -0.2929(3) 0.0275(11) Uani 1 1 d . . . . .
O8 O -0.6551(3) 1.3064(3) 0.2541(3) 0.0232(10) Uani 1 1 d . . . . .
O9 O -0.1408(3) 0.6695(3) 0.0234(3) 0.0256(11) Uani 1 1 d . . . . .
O10 O -0.4843(3) 0.7820(3) 0.5170(3) 0.0254(11) Uani 1 1 d . . . . .
O11 O -0.7321(3) 1.1992(3) 0.3196(3) 0.0244(11) Uani 1 1 d . . . . .
O12 O -0.8313(3) 1.3541(3) 0.2911(3) 0.0285(11) Uani 1 1 d . . . . .
O13 O -0.5633(3) 0.9283(3) 0.4338(3) 0.0233(11) Uani 1 1 d . . . . .
O14 O -0.4233(3) 1.3722(3) -0.2780(3) 0.0212(10) Uani 1 1 d . . . . .
O15 O -0.5771(3) 1.3918(3) -0.2587(3) 0.0218(10) Uani 1 1 d . . . . .
O16 O -0.0318(3) 0.6285(3) -0.1060(3) 0.0270(11) Uani 1 1 d . . . . .
C1 C -0.2720(5) 0.7588(5) 0.2920(4) 0.0241(16) Uani 1 1 d . . . . .
O17 O -0.2910(3) 0.8015(3) 0.3494(3) 0.0267(11) Uani 1 1 d . . . . .
O18 O -0.8320(3) 1.4529(3) 0.1402(3) 0.0260(11) Uani 1 1 d . . . . .
O19 O -0.4101(3) 0.9085(3) 0.4152(3) 0.0242(11) Uani 1 1 d . . . . .
O20 O -0.3824(3) 1.2990(3) -0.4813(3) 0.0246(11) Uani 1 1 d . . . . .
O21 O -0.7320(3) 1.4081(3) 0.0072(3) 0.0222(10) Uani 1 1 d . . . . .
O22 O -0.5081(3) 1.4166(3) -0.4137(3) 0.0222(10) Uani 1 1 d . . . . .
O23 O -0.3091(3) 1.1484(3) -0.4010(3) 0.0259(11) Uani 1 1 d . . . . .
C2 C -0.6600(4) 1.4047(4) 0.0395(4) 0.0191(15) Uani 1 1 d . . . . .
O24 O -0.6592(3) 0.8334(3) 0.5621(3) 0.0299(12) Uani 1 1 d . . . . .
O25 O -0.9023(3) 1.4993(3) -0.0016(3) 0.0314(12) Uani 1 1 d . . . . .
C3 C -0.4871(5) 0.9528(4) 0.4069(4) 0.0198(15) Uani 1 1 d . . . . .
O26 O -0.7248(3) 1.4787(3) 0.2474(3) 0.0283(11) Uani 1 1 d . . . . .
O27 O -0.9693(3) 1.2733(3) 0.2573(3) 0.0283(11) Uani 1 1 d . . . . .
C4 C -0.6597(5) 1.2314(5) 0.2924(4) 0.0214(15) Uani 1 1 d . . . . .
C5 C -0.4985(5) 1.3851(4) -0.2356(4) 0.0202(15) Uani 1 1 d . . . . .
O28 O -0.9030(4) 1.2352(4) 0.4026(3) 0.0367(13) Uani 1 1 d . . . . .
O29 O -0.3302(3) 1.3843(4) -0.0007(3) 0.0340(13) Uani 1 1 d . . . . .
C6 C -0.1098(5) 0.7404(5) 0.0165(4) 0.0263(16) Uani 1 1 d . . . . .
C7 C -0.2834(5) 1.1861(5) -0.3500(4) 0.0263(16) Uani 1 1 d . . . . .
O30 O -0.3151(3) 0.5283(3) 0.3787(3) 0.0263(11) Uani 1 1 d . . . . .
O31 O 0.0880(3) 0.7394(3) -0.1555(3) 0.0352(13) Uani 1 1 d . . . . .
C8 C -0.4887(5) 1.0416(4) 0.3598(4) 0.0224(15) Uani 1 1 d . . . . .
O32 O -0.3046(4) 0.7861(3) 0.5166(3) 0.0328(12) Uani 1 1 d . . . . .
C9 C -0.5753(5) 1.3982(4) -0.0973(4) 0.0206(15) Uani 1 1 d . . . . .
H9 H -0.6321 1.4023 -0.1187 0.025 Uiso 1 1 calc R . . . .
O33 O -0.3307(3) 1.4276(3) -0.4266(3) 0.0316(12) Uani 1 1 d . . . . .
C10 C -0.1888(5) 0.7523(5) 0.1540(4) 0.0240(16) Uani 1 1 d . . . . .
H10 H -0.2077 0.6978 0.1564 0.029 Uiso 1 1 calc R . . . .
C11 C -0.2142(5) 0.7975(5) 0.2184(4) 0.0249(16) Uani 1 1 d . . . . .
C12 C -0.4902(4) 1.3947(4) 0.0160(4) 0.0206(15) Uani 1 1 d . . . . .
H12 H -0.4889 1.3960 0.0722 0.025 Uiso 1 1 calc R . . . .
O34 O -0.3284(4) 1.1725(4) 0.2330(4) 0.0563(19) Uani 1 1 d . . . . .
C13 C -0.5724(4) 1.3994(4) -0.0154(4) 0.0186(14) Uani 1 1 d . . . . .
N1 N -0.5152(5) 1.5903(4) -0.3978(4) 0.0367(16) Uani 1 1 d . . . . .
H1A H -0.5165 1.5358 -0.4055 0.044 Uiso 1 1 calc R . . . .
H1B H -0.5201 1.6255 -0.4466 0.044 Uiso 1 1 calc R . . . .
C14 C -0.1085(5) 0.9068(5) -0.2399(4) 0.0264(16) Uani 1 1 d . . . . .
C15 C -0.4088(5) 1.3880(4) -0.0352(4) 0.0222(15) Uani 1 1 d . . . . .
C16 C -0.5706(5) 1.0940(4) 0.3516(4) 0.0217(15) Uani 1 1 d . . . . .
H16 H -0.6256 1.0752 0.3786 0.026 Uiso 1 1 calc R . . . .
C17 C -0.4104(5) 1.1480(5) 0.2711(5) 0.0326(18) Uani 1 1 d . . . . .
C18 C -0.1354(5) 0.7879(5) 0.0858(4) 0.0278(17) Uani 1 1 d . . . . .
C19 C -0.4920(5) 1.2023(5) 0.2618(5) 0.0295(17) Uani 1 1 d . . . . .
H19 H -0.4934 1.2568 0.2280 0.035 Uiso 1 1 calc R . . . .
C20 C -0.4111(5) 1.3864(4) -0.1177(4) 0.0211(15) Uani 1 1 d . . . . .
H20 H -0.3560 1.3822 -0.1528 0.025 Uiso 1 1 calc R . . . .
C21 C -0.1894(4) 1.0491(4) -0.2946(4) 0.0260(16) Uani 1 1 d D . . . .
H21 H -0.2047 1.0241 -0.3375 0.031 Uiso 1 1 calc R . . . .
C22 C -0.4939(5) 1.3910(4) -0.1482(4) 0.0186(14) Uani 1 1 d . . . . .
O35 O -0.1072(5) 0.9907(4) 0.1389(4) 0.064(2) Uani 1 1 d . . . . .
C23 C -0.1352(6) 0.9117(6) 0.1462(5) 0.042(2) Uani 1 1 d . . . . .
C24 C -0.4082(5) 1.0680(5) 0.3200(4) 0.0273(16) Uani 1 1 d . . . . .
H24 H -0.3521 1.0317 0.3260 0.033 Uiso 1 1 calc R . . . .
C25 C -0.1879(5) 0.8779(5) 0.2148(5) 0.0333(18) Uani 1 1 d . . . . .
H25 H -0.2059 0.9089 0.2585 0.040 Uiso 1 1 calc R . . . .
C26 C -0.5721(5) 1.1740(5) 0.3040(4) 0.0232(15) Uani 1 1 d . . . . .
C27 C -0.1366(5) 1.0005(5) -0.2377(5) 0.0362(19) Uani 1 1 d D . . . .
C28 C -0.2205(5) 1.1334(5) -0.2908(4) 0.0324(18) Uani 1 1 d D . . . .
C29 C -0.4297(6) 1.5958(6) -0.3684(5) 0.044(2) Uani 1 1 d . . . . .
H29A H -0.3793 1.5792 -0.4082 0.066 Uiso 1 1 calc R . . . .
H29B H -0.4279 1.6546 -0.3609 0.066 Uiso 1 1 calc R . . . .
H29C H -0.4239 1.5572 -0.3163 0.066 Uiso 1 1 calc R . . . .
C30 C -0.1095(6) 0.8675(5) 0.0818(5) 0.038(2) Uani 1 1 d . . . . .
H30 H -0.0741 0.8920 0.0348 0.045 Uiso 1 1 calc R . . . .
C31 C -0.5932(6) 1.6151(6) -0.3388(7) 0.055(3) Uani 1 1 d . . . . .
H31A H -0.6504 1.6109 -0.3600 0.082 Uiso 1 1 calc R . . . .
H31B H -0.5884 1.5766 -0.2865 0.082 Uiso 1 1 calc R . . . .
H31C H -0.5923 1.6741 -0.3311 0.082 Uiso 1 1 calc R . . . .
C32 C -0.2450(6) 1.3668(6) -0.0436(6) 0.027(2) Uani 0.75 1 d . . P A 1
H32A H -0.1970 1.3669 -0.0087 0.041 Uiso 0.75 1 calc R . P A 1
H32B H -0.2397 1.3106 -0.0600 0.041 Uiso 0.75 1 calc R . P A 1
H32C H -0.2384 1.4107 -0.0922 0.041 Uiso 0.75 1 calc R . P A 1
C33 C -0.3259(8) 1.2395(8) 0.1668(7) 0.047(3) Uani 0.75 1 d . . P B 1
H33A H -0.2624 1.2475 0.1481 0.070 Uiso 0.75 1 calc R . P B 1
H33B H -0.3549 1.2257 0.1224 0.070 Uiso 0.75 1 calc R . P B 1
H33C H -0.3586 1.2923 0.1835 0.070 Uiso 0.75 1 calc R . P B 1
C34 C -0.1261(10) 1.0384(8) 0.2014(9) 0.058(4) Uani 0.75 1 d . . P C 1
H34A H -0.1006 1.0925 0.1844 0.087 Uiso 0.75 1 calc R . P C 1
H34B H -0.1922 1.0504 0.2140 0.087 Uiso 0.75 1 calc R . P C 1
H34C H -0.0988 1.0063 0.2499 0.087 Uiso 0.75 1 calc R . P C 1
N2 N -0.1630(8) 0.9182(9) -0.5008(7) 0.069(4) Uani 0.75 1 d . U P D 1
H2A H -0.1819 0.8740 -0.4636 0.083 Uiso 0.75 1 calc R . P D 1
H2B H -0.1199 0.9394 -0.4793 0.083 Uiso 0.75 1 calc R . P D 1
C35 C -0.2334(8) 0.9791(9) -0.5131(7) 0.076(3) Uani 1 1 d D U . . .
H35A H -0.2578 0.9979 -0.4613 0.114 Uiso 0.75 1 calc R . P D 1
H35B H -0.2134 1.0278 -0.5520 0.114 Uiso 0.75 1 calc R . P D 1
H35C H -0.2810 0.9565 -0.5350 0.114 Uiso 0.75 1 calc R . P D 1
H35D H -0.2506 1.0349 -0.4954 0.114 Uiso 0.25 1 calc R . P D 3
H35E H -0.2739 0.9733 -0.5529 0.114 Uiso 0.25 1 calc R . P D 3
H35F H -0.2389 0.9334 -0.4659 0.114 Uiso 0.25 1 calc R . P D 3
C36 C -0.1212(10) 0.8855(12) -0.5748(9) 0.119(6) Uani 1 1 d D U . . .
H36A H -0.0700 0.8411 -0.5612 0.178 Uiso 0.75 1 calc R . P D 1
H36B H -0.1666 0.8611 -0.5977 0.178 Uiso 0.75 1 calc R . P D 1
H36C H -0.0990 0.9324 -0.6148 0.178 Uiso 0.75 1 calc R . P D 1
H36D H -0.0589 0.8751 -0.6007 0.178 Uiso 0.25 1 calc R . P D 3
H36E H -0.1296 0.8422 -0.5260 0.178 Uiso 0.25 1 calc R . P D 3
H36F H -0.1646 0.8821 -0.6130 0.178 Uiso 0.25 1 calc R . P D 3
Cl3 Cl 0.0439(3) 1.5597(2) -0.3876(2) 0.0901(10) Uani 1 1 d . . . . .
N3 N 0.0709(8) 1.5206(6) -0.2018(6) 0.084(4) Uani 1 1 d . . . . .
H3A H 0.0425 1.5550 -0.1661 0.101 Uiso 1 1 calc R . . . .
H3B H 0.0590 1.5476 -0.2527 0.101 Uiso 1 1 calc R . . . .
C37 C 0.0298(9) 1.4399(7) -0.1844(8) 0.082(4) Uani 1 1 d . . . . .
H37A H -0.0358 1.4527 -0.1893 0.123 Uiso 1 1 calc R . . . .
H37B H 0.0581 1.4027 -0.2235 0.123 Uiso 1 1 calc R . . . .
H37C H 0.0400 1.4108 -0.1290 0.123 Uiso 1 1 calc R . . . .
C38 C 0.1704(11) 1.5128(9) -0.1971(7) 0.102(5) Uani 1 1 d . . . . .
H38A H 0.1900 1.5698 -0.2096 0.152 Uiso 1 1 calc R . . . .
H38B H 0.1846 1.4858 -0.1420 0.152 Uiso 1 1 calc R . . . .
H38C H 0.2026 1.4776 -0.2365 0.152 Uiso 1 1 calc R . . . .
C39 C -0.1295(12) 1.0316(9) -0.1657(8) 0.048(4) Uani 0.6667 1 d D . P E 1
H39 H -0.1006 0.9956 -0.1222 0.057 Uiso 0.6667 1 calc R . P E 1
C40 C -0.1650(12) 1.1153(9) -0.1592(9) 0.059(4) Uani 0.6667 1 d D U P E 1
C41 C -0.2098(12) 1.1679(8) -0.2221(9) 0.042(4) Uani 0.6667 1 d D U P E 1
H41 H -0.2325 1.2258 -0.2184 0.051 Uiso 0.6667 1 calc R . P E 1
O36 O -0.1596(10) 1.1538(7) -0.0926(7) 0.073(3) Uani 0.6667 1 d . U P E 1
C42 C -0.1381(11) 1.1016(10) -0.0190(8) 0.060(4) Uani 0.6667 1 d . . P E 1
H42A H -0.1368 1.1376 0.0221 0.090 Uiso 0.6667 1 calc R . P E 1
H42B H -0.1843 1.0630 -0.0003 0.090 Uiso 0.6667 1 calc R . P E 1
H42C H -0.0782 1.0679 -0.0273 0.090 Uiso 0.6667 1 calc R . P E 1
C43 C -0.313(2) 1.371(2) 0.072(2) 0.042(9) Uani 0.25 1 d . . P A 2
H43A H -0.2481 1.3729 0.0738 0.063 Uiso 0.25 1 calc R . P A 2
H43B H -0.3493 1.4146 0.1004 0.063 Uiso 0.25 1 calc R . P A 2
H43C H -0.3282 1.3141 0.0980 0.063 Uiso 0.25 1 calc R . P A 2
C44 C -0.254(3) 1.140(3) 0.241(2) 0.051(9) Uiso 0.25 1 d . . P B 2
H44A H -0.2112 1.1734 0.2052 0.076 Uiso 0.25 1 calc R . P B 2
H44B H -0.2421 1.1363 0.2981 0.076 Uiso 0.25 1 calc R . P B 2
H44C H -0.2469 1.0819 0.2280 0.076 Uiso 0.25 1 calc R . P B 2
C45 C -0.105(3) 1.054(3) 0.066(2) 0.049(9) Uani 0.25 1 d . U P C 2
H45A H -0.0827 1.1045 0.0761 0.074 Uiso 0.25 1 calc R . P C 2
H45B H -0.0650 1.0296 0.0223 0.074 Uiso 0.25 1 calc R . P C 2
H45C H -0.1670 1.0694 0.0487 0.074 Uiso 0.25 1 calc R . P C 2
Cl4 Cl -0.0176(5) 1.0529(5) -0.5294(6) 0.107(3) Uani 0.5 1 d . . P F -1
O37 O -0.0714(10) 1.2445(9) -0.4405(9) 0.073(4) Uani 0.5 1 d . . P G 1
N4 N -0.0924(11) 1.3083(11) -0.3257(9) 0.073(6) Uani 0.5 1 d D . P G 1
C46 C -0.1103(13) 1.3003(13) -0.3989(9) 0.062(6) Uani 0.5 1 d D U P G 1
H46 H -0.1572 1.3406 -0.4226 0.074 Uiso 0.5 1 calc R . P G 1
C47 C -0.0223(14) 1.2493(15) -0.2821(14) 0.080(8) Uani 0.5 1 d D . P G 1
H47A H -0.0194 1.2659 -0.2292 0.120 Uiso 0.5 1 calc R . P G 1
H47B H -0.0376 1.1908 -0.2738 0.120 Uiso 0.5 1 calc R . P G 1
H47C H 0.0370 1.2519 -0.3144 0.120 Uiso 0.5 1 calc R . P G 1
C48 C -0.1435(15) 1.3751(13) -0.2846(12) 0.073(7) Uani 0.5 1 d D . P G 1
H48A H -0.1213 1.3715 -0.2314 0.110 Uiso 0.5 1 calc R . P G 1
H48B H -0.1356 1.4310 -0.3176 0.110 Uiso 0.5 1 calc R . P G 1
H48C H -0.2082 1.3679 -0.2771 0.110 Uiso 0.5 1 calc R . P G 1
O38 O -0.3901(11) 1.0293(11) 0.0361(10) 0.072(4) Uiso 0.5 1 d . . P H 3
N5 N -0.1521(11) 1.6212(9) -0.4704(8) 0.088(5) Uani 0.75 1 d D . P I 1
H5A H -0.1088 1.6177 -0.4358 0.106 Uiso 0.75 1 calc R . P I 1
H5B H -0.1974 1.6627 -0.4573 0.106 Uiso 0.75 1 calc R . P I 1
C49 C -0.1891(8) 1.5428(11) -0.4522(9) 0.072(5) Uani 0.75 1 d D . P I 1
H49A H -0.2132 1.5329 -0.3947 0.108 Uiso 0.75 1 calc R . P I 1
H49B H -0.2384 1.5453 -0.4865 0.108 Uiso 0.75 1 calc R . P I 1
H49C H -0.1413 1.4959 -0.4629 0.108 Uiso 0.75 1 calc R . P I 1
C50 C -0.1108(9) 1.6523(9) -0.5532(7) 0.061(4) Uani 0.75 1 d D . P I 1
H50A H -0.0891 1.7072 -0.5540 0.091 Uiso 0.75 1 calc R . P I 1
H50B H -0.0595 1.6104 -0.5684 0.091 Uiso 0.75 1 calc R . P I 1
H50C H -0.1565 1.6598 -0.5920 0.091 Uiso 0.75 1 calc R . P I 1
C51 C -0.173(2) 1.5897(18) -0.5297(14) 0.044(8) Uani 0.25 1 d D U P J 2
H51A H -0.1753 1.6520 -0.5441 0.066 Uiso 0.25 1 calc R . P J 2
H51B H -0.1286 1.5623 -0.5685 0.066 Uiso 0.25 1 calc R . P J 2
H51C H -0.2330 1.5734 -0.5316 0.066 Uiso 0.25 1 calc R . P J 2
O39 O -0.4171(18) 1.0235(18) -0.1921(16) 0.057(7) Uiso 0.25 1 d . . P K 3
O40 O -0.378(3) 0.955(3) -0.161(3) 0.106(12) Uiso 0.25 1 d . . P K 3
O41 O -0.557(3) 0.842(3) 0.125(2) 0.099(11) Uiso 0.25 1 d . . P L 3
O42 O -0.565(3) 1.168(3) 0.059(3) 0.124(15) Uiso 0.25 1 d . . P M 3
O43 O -0.533(3) 0.921(3) 0.130(3) 0.046(12) Uiso 0.125 1 d . . P L 3
O44 O -0.426(3) 0.822(3) 0.125(3) 0.047(12) Uiso 0.125 1 d . . P N 3
O45 O -0.368(4) 0.828(4) 0.003(3) 0.061(15) Uiso 0.125 1 d . . P N 3
O46 O -0.451(4) 0.849(3) 0.041(3) 0.056(13) Uiso 0.125 1 d . . P N 3
O47 O -0.3646(18) 0.9848(18) 0.0520(15) 0.047(6) Uiso 0.25 1 d . . P H 3
O48 O -0.369(4) 0.901(4) -0.081(4) 0.066(16) Uiso 0.125 1 d . . P O 4
C52 C -0.182(2) 1.1757(17) -0.2418(18) 0.067(15) Uani 0.3333 1 d D U P E 2
H52 H -0.1940 1.2362 -0.2464 0.081 Uiso 0.3333 1 calc R . P E 2
C53 C -0.1243(15) 1.1280(16) -0.1856(14) 0.059(8) Uani 0.3333 1 d D U P E 2
C54 C -0.097(2) 1.0420(17) -0.1886(17) 0.056(12) Uani 0.3333 1 d D U P E 2
H54 H -0.0500 1.0114 -0.1569 0.068 Uiso 0.3333 1 calc R . P E 2
O49 O -0.0897(17) 1.1623(13) -0.1237(15) 0.066(6) Uani 0.3333 1 d D U P E 2
O50 O -0.0981(6) 1.2543(6) -0.5991(5) 0.086(2) Uiso 1 1 d . . . P 3
O51 O -0.1849(14) 1.3045(14) -0.6290(12) 0.101(6) Uiso 0.5 1 d . . P P 3
O52 O -0.1419(15) 1.2626(14) -0.5095(13) 0.113(7) Uiso 0.5 1 d . . P P 3
O53 O -0.0955(18) 1.1625(18) -0.5985(16) 0.053(7) Uiso 0.25 1 d . . P P 3
O54 O -0.171(2) 1.250(2) -0.658(2) 0.073(9) Uiso 0.25 1 d . . P . .
O55 O -0.065(3) 1.104(3) -0.606(2) 0.090(10) Uiso 0.25 1 d . . P P 3
C55 C -0.118(3) 1.2487(18) -0.115(3) 0.093(12) Uani 0.3333 1 d D U P E 2
H55A H -0.0890 1.2621 -0.0705 0.140 Uiso 0.3333 1 calc R . P E 2
H55B H -0.1012 1.2862 -0.1658 0.140 Uiso 0.3333 1 calc R . P E 2
H55C H -0.1847 1.2575 -0.1022 0.140 Uiso 0.3333 1 calc R . P E 2
N6 N -0.1373(18) 0.973(2) -0.551(3) 0.107(12) Uani 0.25 1 d D U P D 3
H6A H -0.0983 0.9773 -0.5151 0.128 Uiso 0.25 1 calc R . P D 3
H6B H -0.1307 1.0142 -0.5957 0.128 Uiso 0.25 1 calc R . P D 3
C56 C -0.133(4) 1.473(3) -0.403(3) 0.091(15) Uani 0.25 1 d D U P J 2
H56A H -0.1136 1.4725 -0.3494 0.137 Uiso 0.25 1 calc R . P J 2
H56B H -0.1905 1.4498 -0.3973 0.137 Uiso 0.25 1 calc R . P J 2
H56C H -0.0860 1.4387 -0.4343 0.137 Uiso 0.25 1 calc R . P J 2
N7 N -0.144(5) 1.562(3) -0.447(2) 0.119(18) Uani 0.25 1 d D U P J 2
H7A H -0.0903 1.5813 -0.4475 0.143 Uiso 0.25 1 calc R . P J 2
H7B H -0.1853 1.5914 -0.4139 0.143 Uiso 0.25 1 calc R . P J 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
V1 O4 1.839(5) . ?
V1 O10 1.816(5) . ?
V1 O17 2.044(5) . ?
V1 O19 2.027(5) . ?
V1 O32 1.591(5) . ?
V2 O1 2.032(5) . ?
V2 O5 2.046(5) . ?
V2 O16 1.824(5) . ?
V2 O27 1.814(5) 2_475 ?
V2 O31 1.585(5) . ?
V3 O4 1.778(5) . ?
V3 O6 2.032(5) . ?
V3 O15 2.037(5) 2_475 ?
V3 O22 1.841(5) 2_475 ?
V3 O30 1.597(5) . ?
V4 O2 2.019(5) . ?
V4 O14 2.046(4) . ?
V4 O20 1.792(5) . ?
V4 O22 1.825(5) . ?
V4 O33 1.590(5) . ?
V5 O3 2.036(5) . ?
V5 O8 2.015(5) . ?
V5 O12 1.829(5) . ?
V5 O18 1.811(5) . ?
V5 O26 1.587(5) . ?
V6 O9 2.030(5) 2_475 ?
V6 O16 1.838(5) 2_475 ?
V6 O18 1.801(5) . ?
V6 O21 2.028(5) . ?
V6 O25 1.590(5) . ?
V7 O10 1.798(5) . ?
V7 O13 2.024(5) . ?
V7 O20 1.838(5) 2_475 ?
V7 O23 2.049(5) 2_475 ?
V7 O24 1.593(5) . ?
V8 Cl1 2.799(2) . ?
V8 O7 2.036(5) 2_475 ?
V8 O11 2.034(5) . ?
V8 O12 1.810(5) . ?
V8 O27 1.827(5) . ?
V8 O28 1.603(5) . ?
O1 C6 1.263(8) . ?
O2 C7 1.262(9) . ?
O3 C2 1.271(8) . ?
O5 C14 1.274(8) . ?
O6 C1 1.264(8) . ?
O7 V8 2.036(5) 2_475 ?
O7 C14 1.250(9) . ?
O8 C4 1.263(8) . ?
O9 V6 2.030(5) 2_475 ?
O9 C6 1.273(9) . ?
O11 C4 1.266(8) . ?
O13 C3 1.261(8) . ?
O14 C5 1.262(8) . ?
O15 V3 2.037(5) 2_475 ?
O15 C5 1.263(8) . ?
O16 V6 1.838(5) 2_475 ?
C1 O17 1.261(8) . ?
C1 C11 1.506(10) . ?
O19 C3 1.265(8) . ?
O20 V7 1.839(5) 2_475 ?
O21 C2 1.253(8) . ?
O22 V3 1.841(5) 2_475 ?
O23 V7 2.049(5) 2_475 ?
O23 C7 1.260(9) . ?
C2 C13 1.502(9) . ?
C3 C8 1.495(10) . ?
O27 V2 1.814(5) 2_475 ?
C4 C26 1.491(10) . ?
C5 C22 1.497(9) . ?
O29 C15 1.360(8) . ?
O29 C32 1.397(10) . ?
O29 C43 1.25(3) . ?
C6 C18 1.484(10) . ?
C7 C28 1.505(10) . ?
C8 C16 1.381(10) . ?
C8 C24 1.386(10) . ?
C9 C13 1.384(9) . ?
C9 C22 1.398(9) . ?
C10 C11 1.393(10) . ?
C10 C18 1.393(10) . ?
C11 C25 1.392(10) . ?
C12 C13 1.380(9) . ?
C12 C15 1.398(9) . ?
O34 C17 1.385(9) . ?
O34 C33 1.398(12) . ?
O34 C44 1.17(4) . ?
N1 C29 1.443(11) . ?
N1 C31 1.486(11) . ?
C14 C27 1.504(10) . ?
C15 C20 1.395(9) . ?
C16 C26 1.380(10) . ?
C17 C19 1.394(10) . ?
C17 C24 1.389(11) . ?
C18 C30 1.376(10) . ?
C19 C26 1.404(10) . ?
C20 C22 1.383(9) . ?
C21 C27 1.368(9) . ?
C21 C28 1.372(9) . ?
O35 C23 1.371(10) . ?
O35 C34 1.386(13) . ?
O35 C45 1.44(4) . ?
C23 C25 1.383(11) . ?
C23 C30 1.383(11) . ?
C27 C39 1.409(13) . ?
C27 C54 1.386(17) . ?
C28 C41 1.402(12) . ?
C28 C52 1.382(17) . ?
N2 C35 1.331(16) . ?
N2 C36 1.466(17) . ?
C35 N6 1.492(19) . ?
C36 N6 1.500(19) . ?
N3 C37 1.481(15) . ?
N3 C38 1.482(18) . ?
C39 C40 1.384(14) . ?
C40 C41 1.397(14) . ?
C40 O36 1.387(16) . ?
O36 C42 1.403(16) . ?
O37 C46 1.26(2) . ?
N4 C46 1.321(15) . ?
N4 C47 1.470(15) . ?
N4 C48 1.447(15) . ?
O38 O47 0.77(3) . ?
N5 C49 1.417(15) . ?
N5 C50 1.477(14) . ?
C51 N7 1.48(2) . ?
O39 O40 1.22(4) . ?
O39 O43 1.54(5) 2_475 ?
O41 O43 1.38(6) . ?
O42 O45 1.52(7) 2_475 ?
O42 O46 1.73(7) 2_475 ?
O43 O39 1.54(5) 2_475 ?
O44 O46 1.47(7) . ?
O45 O42 1.52(7) 2_475 ?
O45 O46 1.34(7) . ?
O46 O42 1.73(7) 2_475 ?
C52 C53 1.397(18) . ?
C53 C54 1.386(18) . ?
C53 O49 1.44(3) . ?
O49 C55 1.415(19) . ?
O50 O51 1.51(2) . ?
O50 O52 1.58(2) . ?
O50 O53 1.47(3) . ?
O50 O54 1.57(3) . ?
O51 O54 1.06(3) . ?
O53 O55 1.00(4) . ?
C56 N7 1.46(2) . ?

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
O4 V1 O17 87.4(2) . . ?
O4 V1 O19 155.6(2) . . ?
O10 V1 O4 97.5(2) . . ?
O10 V1 O17 155.9(2) . . ?
O10 V1 O19 88.4(2) . . ?
O19 V1 O17 78.25(19) . . ?
O32 V1 O4 101.6(2) . . ?
O32 V1 O10 104.2(2) . . ?
O32 V1 O17 97.8(2) . . ?
O32 V1 O19 99.8(2) . . ?
O1 V2 O5 77.9(2) . . ?
O16 V2 O1 87.9(2) . . ?
O16 V2 O5 155.6(2) . . ?
O27 V2 O1 155.7(2) 2_475 . ?
O27 V2 O5 88.2(2) 2_475 . ?
O27 V2 O16 97.3(2) 2_475 . ?
O31 V2 O1 99.1(2) . . ?
O31 V2 O5 99.3(2) . . ?
O31 V2 O16 102.6(2) . . ?
O31 V2 O27 102.8(3) . 2_475 ?
O4 V3 O6 88.8(2) . . ?
O4 V3 O15 157.3(2) . 2_475 ?
O4 V3 O22 98.9(2) . 2_475 ?
O6 V3 O15 78.45(18) . 2_475 ?
O22 V3 O6 156.0(2) 2_475 . ?
O22 V3 O15 86.34(19) 2_475 2_475 ?
O30 V3 O4 103.1(2) . . ?
O30 V3 O6 98.1(2) . . ?
O30 V3 O15 97.3(2) . 2_475 ?
O30 V3 O22 102.3(2) . 2_475 ?
O2 V4 O14 78.15(19) . . ?
O20 V4 O2 88.1(2) . . ?
O20 V4 O14 156.2(2) . . ?
O20 V4 O22 98.7(2) . . ?
O22 V4 O2 156.3(2) . . ?
O22 V4 O14 87.17(19) . . ?
O33 V4 O2 98.4(2) . . ?
O33 V4 O14 98.0(2) . . ?
O33 V4 O20 103.2(2) . . ?
O33 V4 O22 102.1(2) . . ?
O8 V5 O3 78.23(19) . . ?
O12 V5 O3 155.8(2) . . ?
O12 V5 O8 87.2(2) . . ?
O18 V5 O3 88.1(2) . . ?
O18 V5 O8 153.6(2) . . ?
O18 V5 O12 97.1(2) . . ?
O26 V5 O3 98.5(2) . . ?
O26 V5 O8 100.7(2) . . ?
O26 V5 O12 103.1(2) . . ?
O26 V5 O18 103.6(2) . . ?
O16 V6 O9 87.0(2) 2_475 2_475 ?
O16 V6 O21 156.2(2) 2_475 . ?
O18 V6 O9 155.9(2) . 2_475 ?
O18 V6 O16 97.9(2) . 2_475 ?
O18 V6 O21 88.4(2) . . ?
O21 V6 O9 78.52(19) . 2_475 ?
O25 V6 O9 98.9(2) . 2_475 ?
O25 V6 O16 103.2(2) . 2_475 ?
O25 V6 O18 103.0(2) . . ?
O25 V6 O21 97.7(2) . . ?
O10 V7 O13 89.1(2) . . ?
O10 V7 O20 96.5(2) . 2_475 ?
O10 V7 O23 156.6(2) . 2_475 ?
O13 V7 O23 78.59(19) . 2_475 ?
O20 V7 O13 155.4(2) 2_475 . ?
O20 V7 O23 87.3(2) 2_475 2_475 ?
O24 V7 O10 103.9(2) . . ?
O24 V7 O13 99.4(2) . . ?
O24 V7 O20 102.4(2) . 2_475 ?
O24 V7 O23 97.7(2) . 2_475 ?
O7 V8 Cl1 79.40(14) 2_475 . ?
O11 V8 Cl1 77.25(14) . . ?
O11 V8 O7 77.69(19) . 2_475 ?
O12 V8 Cl1 80.70(16) . . ?
O12 V8 O7 157.8(2) . 2_475 ?
O12 V8 O11 88.5(2) . . ?
O12 V8 O27 98.7(2) . . ?
O27 V8 Cl1 80.57(16) . . ?
O27 V8 O7 87.6(2) . 2_475 ?
O27 V8 O11 155.2(2) . . ?
O28 V8 Cl1 175.1(2) . . ?
O28 V8 O7 96.8(3) . 2_475 ?
O28 V8 O11 99.0(2) . . ?
O28 V8 O12 102.4(3) . . ?
O28 V8 O27 102.5(3) . . ?
C6 O1 V2 130.8(5) . . ?
C7 O2 V4 131.5(5) . . ?
C2 O3 V5 130.3(4) . . ?
V3 O4 V1 128.9(3) . . ?
C14 O5 V2 130.1(5) . . ?
C1 O6 V3 130.1(4) . . ?
C14 O7 V8 131.4(5) . 2_475 ?
C4 O8 V5 132.8(5) . . ?
C6 O9 V6 132.3(5) . 2_475 ?
V7 O10 V1 127.5(3) . . ?
C4 O11 V8 130.5(5) . . ?
V8 O12 V5 128.7(3) . . ?
C3 O13 V7 130.8(4) . . ?
C5 O14 V4 130.2(4) . . ?
C5 O15 V3 131.5(4) . 2_475 ?
V2 O16 V6 128.3(3) . 2_475 ?
O6 C1 C11 116.1(6) . . ?
O17 C1 O6 127.5(7) . . ?
O17 C1 C11 116.4(6) . . ?
C1 O17 V1 130.6(5) . . ?
V6 O18 V5 128.5(3) . . ?
C3 O19 V1 131.0(4) . . ?
V4 O20 V7 129.3(3) . 2_475 ?
C2 O21 V6 131.4(4) . . ?
V4 O22 V3 125.9(3) . 2_475 ?
C7 O23 V7 130.6(5) . 2_475 ?
O3 C2 C13 116.3(6) . . ?
O21 C2 O3 126.7(6) . . ?
O21 C2 C13 117.0(6) . . ?
O13 C3 O19 125.8(6) . . ?
O13 C3 C8 116.7(6) . . ?
O19 C3 C8 117.5(6) . . ?
V2 O27 V8 126.8(3) 2_475 . ?
O8 C4 O11 125.9(7) . . ?
O8 C4 C26 117.4(6) . . ?
O11 C4 C26 116.6(6) . . ?
O14 C5 O15 126.9(6) . . ?
O14 C5 C22 116.4(6) . . ?
O15 C5 C22 116.7(6) . . ?
C15 O29 C32 121.6(6) . . ?
C43 O29 C15 132.0(17) . . ?
O1 C6 O9 126.2(7) . . ?
O1 C6 C18 117.4(7) . . ?
O9 C6 C18 116.4(6) . . ?
O2 C7 C28 116.1(6) . . ?
O23 C7 O2 126.9(7) . . ?
O23 C7 C28 117.0(7) . . ?
C16 C8 C3 120.0(6) . . ?
C16 C8 C24 120.7(7) . . ?
C24 C8 C3 119.1(7) . . ?
C13 C9 C22 119.4(6) . . ?
C18 C10 C11 119.2(7) . . ?
C10 C11 C1 119.0(6) . . ?
C25 C11 C1 120.2(6) . . ?
C25 C11 C10 120.8(7) . . ?
C13 C12 C15 119.9(6) . . ?
C17 O34 C33 121.1(7) . . ?
C44 O34 C17 130(2) . . ?
C9 C13 C2 119.1(6) . . ?
C12 C13 C2 120.2(6) . . ?
C12 C13 C9 120.7(6) . . ?
C29 N1 C31 110.9(7) . . ?
O5 C14 C27 115.8(6) . . ?
O7 C14 O5 126.5(7) . . ?
O7 C14 C27 117.6(6) . . ?
O29 C15 C12 117.0(6) . . ?
O29 C15 C20 123.1(6) . . ?
C20 C15 C12 119.9(6) . . ?
C26 C16 C8 119.7(7) . . ?
O34 C17 C19 121.2(7) . . ?
O34 C17 C24 117.6(7) . . ?
C24 C17 C19 121.1(7) . . ?
C10 C18 C6 119.2(6) . . ?
C30 C18 C6 120.5(7) . . ?
C30 C18 C10 120.3(7) . . ?
C17 C19 C26 118.0(7) . . ?
C22 C20 C15 119.6(6) . . ?
C27 C21 C28 120.9(6) . . ?
C9 C22 C5 118.4(6) . . ?
C20 C22 C5 121.0(6) . . ?
C20 C22 C9 120.6(6) . . ?
C23 O35 C34 121.8(8) . . ?
C23 O35 C45 125.2(16) . . ?
O35 C23 C25 121.5(7) . . ?
O35 C23 C30 117.4(7) . . ?
C30 C23 C25 121.1(7) . . ?
C8 C24 C17 119.4(7) . . ?
C23 C25 C11 118.7(7) . . ?
C16 C26 C4 121.0(6) . . ?
C16 C26 C19 121.1(7) . . ?
C19 C26 C4 117.8(6) . . ?
C21 C27 C14 119.9(6) . . ?
C21 C27 C39 119.3(8) . . ?
C21 C27 C54 118.3(13) . . ?
C39 C27 C14 118.6(8) . . ?
C54 C27 C14 120.7(13) . . ?
C21 C28 C7 121.4(6) . . ?
C21 C28 C41 120.2(8) . . ?
C21 C28 C52 119.8(13) . . ?
C41 C28 C7 117.2(8) . . ?
C52 C28 C7 117.8(13) . . ?
C18 C30 C23 120.0(8) . . ?
C35 N2 C36 113.9(11) . . ?
C37 N3 C38 116.6(10) . . ?
C40 C39 C27 119.3(11) . . ?
C39 C40 C41 120.6(12) . . ?
C39 C40 O36 124.5(11) . . ?
O36 C40 C41 114.9(11) . . ?
C40 C41 C28 118.7(10) . . ?
C40 O36 C42 118.7(11) . . ?
C46 N4 C47 122.0(16) . . ?
C46 N4 C48 120.5(15) . . ?
C48 N4 C47 117.6(15) . . ?
O37 C46 N4 126.5(18) . . ?
C49 N5 C50 121.1(13) . . ?
O40 O39 O43 114(3) . 2_475 ?
O45 O42 O46 48(3) 2_475 2_475 ?
O41 O43 O39 123(4) . 2_475 ?
O46 O45 O42 74(4) . 2_475 ?
O44 O46 O42 148(4) . 2_475 ?
O45 O46 O42 58(3) . 2_475 ?
O45 O46 O44 96(4) . . ?
C28 C52 C53 118.9(19) . . ?
C52 C53 O49 124(2) . . ?
C54 C53 C52 119.2(19) . . ?
C54 C53 O49 116.3(19) . . ?
C27 C54 C53 120.4(19) . . ?
C55 O49 C53 119(2) . . ?
O51 O50 O52 87.6(12) . . ?
O51 O50 O54 40.3(12) . . ?
O53 O50 O51 111.6(14) . . ?
O53 O50 O52 101.3(14) . . ?
O53 O50 O54 75.9(16) . . ?
O54 O50 O52 112.7(15) . . ?
O54 O51 O50 73(2) . . ?
O55 O53 O50 154(4) . . ?
O51 O54 O50 67(2) . . ?
C35 N6 C36 103.3(18) . . ?
C56 N7 C51 126(3) . . ?
_olex2_submission_special_instructions 'No special instructions were received'
