# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_zc2x29
_database_code_depnum_ccdc_archive 'CCDC 1905517'
loop_
_audit_author_name
_audit_author_address
'Michel Giorgi'
;Spectropole Aix Marseille University
France
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;
_audit_creation_date             2018-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C30 H14 F4 N12 O16, 4(C2 H6 O S), C H3 O0.3 S0.3, C H3 O0.7 S0.7'
_chemical_formula_sum            'C40 H44 F4 N12 O21 S5'
_chemical_formula_weight         1265.17
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   12.8294(2)
_cell_length_b                   12.9628(2)
_cell_length_c                   17.3033(5)
_cell_angle_alpha                81.9569(7)
_cell_angle_beta                 83.7579(7)
_cell_angle_gamma                84.127(2)
_cell_volume                     2821.31(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32846
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.77
_cell_measurement_theta_min      2.39
_cell_measurement_wavelength     0.71073
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13720
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.772
_diffrn_reflns_theta_min         2.388
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8142
_reflns_number_total             13720
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         13720
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0891
_refine_ls_restrained_S_all      1.074
_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)+(0.1250P)²+2.3717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2328
_refine_ls_wR_factor_ref         0.2752
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Shared sites
{C31A, C31B}
{C32A, C32B}
{C33A, C33B}
{C34A, C34B}
{C35A, C35B}
{C36A, C36B}
{C39A, C39B}
{C40A, C40B}
3. Uiso/Uaniso restraints and constraints
S2A \\sim C34A \\sim S2B \\sim C34B: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
S1A \\sim C32A \\sim S1B \\sim C32B: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
S4A \\sim C38A \\sim S4B \\sim C38B: within 1.7A with sigma of 0.005 and sigma
for terminal atoms of 0.01
S4A \\sim S4B \\sim C37: within 1.7A with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C31A) = Uanis(C31B)
Uanis(C32A) = Uanis(C32B)
Uanis(C33A) = Uanis(C33B)
Uanis(C34A) = Uanis(C34B)
Uanis(C35A) = Uanis(C35B)
Uanis(C36A) = Uanis(C36B)
Uanis(C39A) = Uanis(C39B)
Uanis(C40A) = Uanis(C40B)
Uanis(C38A) = Uanis(C38B)
4. Others
 Fixed Sof: S1A(0.5) C31A(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C32A(0.5)
 H32A(0.5) H32B(0.5) H32C(0.5) S1B(0.5) C31B(0.5) H31D(0.5) H31E(0.5) H31F(0.5)
 C32B(0.5) H32D(0.5) H32E(0.5) H32F(0.5) S2A(0.5) C33A(0.5) H33A(0.5) H33B(0.5)
 H33C(0.5) C34A(0.5) H34A(0.5) H34B(0.5) H34C(0.5) S2B(0.5) C33B(0.5) H33D(0.5)
 H33E(0.5) H33F(0.5) C34B(0.5) H34D(0.5) H34E(0.5) H34F(0.5) S3A(0.5) C35A(0.5)
 H35A(0.5) H35B(0.5) H35C(0.5) C36A(0.5) H36A(0.5) H36B(0.5) H36C(0.5) S3B(0.5)
 C35B(0.5) H35D(0.5) H35E(0.5) H35F(0.5) C36B(0.5) H36D(0.5) H36E(0.5)
 H36F(0.5) S4A(0.3) C38B(0.7) H38A(0.7) H38B(0.7) H38C(0.7) S4B(0.7) S5A(0.3)
 C39A(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C40A(0.5) H40A(0.5) H40B(0.5)
 H40C(0.5) O21A(0.3) S5B(0.7) C39B(0.5) H39D(0.5) H39E(0.5) H39F(0.5) C40B(0.5)
 H40D(0.5) H40E(0.5) H40F(0.5) O21B(0.7) C38A(0.3) H38D(0.3) H38E(0.3)
 H38F(0.3) H37A(0.3) H37B(0.3) H37C(0.3) H37D(0.7) H37E(0.7) H37F(0.7)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C9(H9), C12(H12), C15(H15), C18(H18), C20(H20), C23(H23),
 C27(H27), C30(H30), N1(H1A), N2(H2), N3(H3), N4(H4A)
5.b Idealised Me refined with riding coordinates:
 C31A(H31A,H31B,H31C), C32A(H32A,H32B,H32C), C31B(H31D,H31E,H31F), C32B(H32D,
 H32E,H32F), C33A(H33A,H33B,H33C), C34A(H34A,H34B,H34C), C33B(H33D,H33E,H33F),
 C34B(H34D,H34E,H34F), C35A(H35A,H35B,H35C), C36A(H36A,H36B,H36C), C35B(H35D,
 H35E,H35F), C36B(H36D,H36E,H36F), C38B(H38A,H38B,H38C), C39A(H39A,H39B,H39C),
 C40A(H40A,H40B,H40C), C39B(H39D,H39E,H39F), C40B(H40D,H40E,H40F), C38A(H38D,
 H38E,H38F), C37(H37A,H37B,H37C), C37(H37D,H37E,H37F)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.2686(2) 0.1383(2) 0.32951(18) 0.0489(7) Uani 1 1 d . . . . .
H1 H 0.263995 0.094604 0.376974 0.059 Uiso 1 1 calc R . . . .
C2 C 0.3657(2) 0.1486(2) 0.28756(18) 0.0473(7) Uani 1 1 d . . . . .
C3 C 0.3721(2) 0.2122(2) 0.21523(18) 0.0481(7) Uani 1 1 d . . . . .
C4 C 0.2808(2) 0.2621(2) 0.18656(18) 0.0488(7) Uani 1 1 d . . . . .
H4 H 0.284384 0.301356 0.137221 0.059 Uiso 1 1 calc R . . . .
C5 C 0.1837(2) 0.2542(2) 0.23053(17) 0.0445(6) Uani 1 1 d . . . . .
C6 C 0.1783(2) 0.1916(2) 0.30227(17) 0.0444(6) Uani 1 1 d . . . . .
C7 C 0.4988(2) 0.1106(2) 0.38067(18) 0.0472(7) Uani 1 1 d . . . . .
C8 C 0.5882(2) 0.0514(2) 0.41142(19) 0.0482(7) Uani 1 1 d . . . . .
C9 C 0.6243(2) 0.0707(2) 0.47924(19) 0.0515(7) Uani 1 1 d . . . . .
H9 H 0.683713 0.031349 0.497149 0.062 Uiso 1 1 calc R . . . .
C10 C 0.5744(2) 0.1469(2) 0.52126(19) 0.0529(7) Uani 1 1 d . . . . .
C11 C 0.4876(3) 0.2071(2) 0.4907(2) 0.0549(7) Uani 1 1 d . . . . .
C12 C 0.4518(2) 0.1904(2) 0.42311(19) 0.0518(7) Uani 1 1 d . . . . .
H12 H 0.394587 0.232936 0.404433 0.062 Uiso 1 1 calc R . . . .
C13 C 0.5116(2) 0.3076(3) 0.13825(18) 0.0543(8) Uani 1 1 d . . . . .
C14 C 0.6012(3) 0.3108(3) 0.0819(2) 0.0651(9) Uani 1 1 d . . . . .
C15 C 0.6374(3) 0.4051(4) 0.0474(2) 0.0742(12) Uani 1 1 d . . . . .
H15 H 0.695252 0.405047 0.010021 0.089 Uiso 1 1 calc R . . . .
C16 C 0.5901(3) 0.4976(4) 0.0671(2) 0.0688(11) Uani 1 1 d . . . . .
C17 C 0.5044(3) 0.4956(3) 0.1243(2) 0.0671(9) Uani 1 1 d . . . . .
C18 C 0.4671(3) 0.4040(3) 0.1590(2) 0.0618(9) Uani 1 1 d . . . . .
H18 H 0.410558 0.405693 0.197414 0.074 Uiso 1 1 calc R . . . .
C19 C 0.0772(2) 0.4088(3) 0.17520(17) 0.0494(7) Uani 1 1 d . . . . .
C20 C 0.1464(3) 0.4778(3) 0.1911(2) 0.0550(7) Uani 1 1 d . . . . .
H20 H 0.202405 0.451807 0.220231 0.066 Uiso 1 1 calc R . . . .
C21 C 0.1342(3) 0.5822(3) 0.1652(2) 0.0628(9) Uani 1 1 d . . . . .
C22 C 0.0510(3) 0.6257(3) 0.1234(2) 0.0703(10) Uani 1 1 d . . . . .
C23 C -0.0178(3) 0.5611(3) 0.1064(2) 0.0706(10) Uani 1 1 d . . . . .
H23 H -0.073488 0.588935 0.077476 0.085 Uiso 1 1 calc R . . . .
C24 C -0.0068(2) 0.4547(3) 0.13133(19) 0.0580(8) Uani 1 1 d . . . . .
C25 C 0.0595(2) 0.2054(2) 0.42024(18) 0.0487(7) Uani 1 1 d . . . . .
C26 C -0.0217(2) 0.1665(3) 0.4757(2) 0.0574(8) Uani 1 1 d . . . . .
C27 C -0.0391(3) 0.1955(4) 0.5500(2) 0.0746(11) Uani 1 1 d . . . . .
H27 H -0.092263 0.167646 0.585258 0.089 Uiso 1 1 calc R . . . .
C28 C 0.0213(3) 0.2649(4) 0.5720(2) 0.0870(13) Uani 1 1 d . . . . .
C29 C 0.1017(3) 0.3039(4) 0.5192(3) 0.0818(12) Uani 1 1 d . . . . .
C30 C 0.1213(3) 0.2749(3) 0.4462(2) 0.0630(9) Uani 1 1 d . . . . .
H30 H 0.176668 0.301538 0.412666 0.076 Uiso 1 1 calc R . . . .
F1 F 0.43814(19) 0.28492(18) 0.52786(14) 0.0796(6) Uani 1 1 d . . . . .
F2 F 0.4573(2) 0.5838(2) 0.14824(19) 0.1035(9) Uani 1 1 d . . . . .
F3 F 0.2059(2) 0.64143(18) 0.18252(17) 0.0923(8) Uani 1 1 d . . . . .
F4 F 0.1627(3) 0.3720(3) 0.53916(19) 0.1261(12) Uani 1 1 d . . . . .
N1 N 0.4586(2) 0.0933(2) 0.31529(16) 0.0551(6) Uani 1 1 d . . . . .
H1A H 0.490923 0.046169 0.288915 0.066 Uiso 1 1 calc R . . . .
N2 N 0.4704(2) 0.2177(2) 0.17030(17) 0.0582(7) Uani 1 1 d . . . . .
H2 H 0.506664 0.159842 0.162783 0.070 Uiso 1 1 calc R . . . .
N3 N 0.0905(2) 0.3051(2) 0.20062(15) 0.0525(6) Uani 1 1 d . . . . .
H3 H 0.039385 0.267877 0.198503 0.063 Uiso 1 1 calc R . . . .
N4 N 0.07982(19) 0.1782(2) 0.34789(14) 0.0500(6) Uani 1 1 d . . . . .
H4A H 0.031692 0.151529 0.328151 0.060 Uiso 1 1 calc R . . . .
N5 N 0.6156(3) 0.1644(3) 0.59211(19) 0.0676(8) Uani 1 1 d . . . . .
N6 N 0.6464(2) -0.0314(2) 0.3726(2) 0.0603(7) Uani 1 1 d . . . . .
N7 N 0.6567(3) 0.2171(4) 0.0569(3) 0.0934(12) Uani 1 1 d . . . . .
N8 N 0.6296(3) 0.5934(4) 0.0267(2) 0.0923(13) Uani 1 1 d . . . . .
N9 N 0.0338(4) 0.7379(3) 0.0974(3) 0.0955(13) Uani 1 1 d . . . . .
N10 N -0.0823(2) 0.3922(3) 0.1085(2) 0.0735(9) Uani 1 1 d . . . . .
N11 N -0.0868(2) 0.0900(2) 0.4577(2) 0.0652(8) Uani 1 1 d . . . . .
N12 N -0.0031(4) 0.2980(6) 0.6501(3) 0.1259(19) Uani 1 1 d . . . . .
O1 O 0.5663(3) 0.2247(4) 0.6328(2) 0.1237(15) Uani 1 1 d . . . . .
O2 O 0.6985(3) 0.1187(3) 0.6091(2) 0.1026(11) Uani 1 1 d . . . . .
O3 O 0.7118(2) -0.0896(2) 0.40697(18) 0.0796(8) Uani 1 1 d . . . . .
O4 O 0.6284(3) -0.0400(3) 0.3063(2) 0.1035(12) Uani 1 1 d . . . . .
O5 O 0.6375(3) 0.1319(3) 0.0926(3) 0.1307(16) Uani 1 1 d . . . . .
O6 O 0.7214(3) 0.2267(4) -0.0001(3) 0.1476(18) Uani 1 1 d . . . . .
O7 O 0.7131(3) 0.5878(4) -0.0133(2) 0.1315(16) Uani 1 1 d . . . . .
O8 O 0.5761(4) 0.6754(3) 0.0322(2) 0.1129(13) Uani 1 1 d . . . . .
O9 O 0.0942(4) 0.7963(3) 0.1116(3) 0.1142(13) Uani 1 1 d . . . . .
O10 O -0.0416(4) 0.7662(4) 0.0604(4) 0.182(3) Uani 1 1 d . . . . .
O11 O -0.1277(3) 0.4262(3) 0.0506(2) 0.1130(12) Uani 1 1 d . . . . .
O12 O -0.0996(3) 0.3091(3) 0.1482(2) 0.1010(11) Uani 1 1 d . . . . .
O13 O -0.0993(2) 0.0866(3) 0.38942(19) 0.0909(9) Uani 1 1 d . . . . .
O14 O -0.1265(2) 0.0312(2) 0.51203(19) 0.0874(9) Uani 1 1 d . . . . .
O15 O -0.0598(5) 0.2467(5) 0.6965(3) 0.174(2) Uani 1 1 d . . . . .
O16 O 0.0290(5) 0.3762(7) 0.6637(4) 0.208(4) Uani 1 1 d . . . . .
S1A S 0.3480(2) 0.51856(18) 0.34377(15) 0.0847(6) Uani 0.5 1 d . U P A 1
C31A C 0.2431(6) 0.5861(6) 0.3849(6) 0.154(3) Uani 0.5 1 d . . P A 1
H31A H 0.204437 0.625911 0.344583 0.232 Uiso 0.5 1 calc R . P A 1
H31B H 0.266094 0.632563 0.416884 0.232 Uiso 0.5 1 calc R . P A 1
H31C H 0.198567 0.538380 0.416874 0.232 Uiso 0.5 1 calc R . P A 1
C32A C 0.4373(7) 0.5125(6) 0.3998(6) 0.173(3) Uani 0.5 1 d . U P A 1
H32A H 0.406620 0.508871 0.453142 0.260 Uiso 0.5 1 calc R . P A 1
H32B H 0.475339 0.573591 0.386894 0.260 Uiso 0.5 1 calc R . P A 1
H32C H 0.484652 0.451191 0.393690 0.260 Uiso 0.5 1 calc R . P A 1
S1B S 0.3267(2) 0.47442(19) 0.40154(16) 0.0866(6) Uani 0.5 1 d . U P A 2
C31B C 0.2431(6) 0.5861(6) 0.3849(6) 0.154(3) Uani 0.5 1 d . . P A 2
H31D H 0.250561 0.612932 0.330212 0.232 Uiso 0.5 1 calc R . P A 2
H31E H 0.260224 0.637614 0.415159 0.232 Uiso 0.5 1 calc R . P A 2
H31F H 0.171747 0.569930 0.400136 0.232 Uiso 0.5 1 calc R . P A 2
C32B C 0.4373(7) 0.5125(6) 0.3998(6) 0.173(3) Uani 0.5 1 d . U P A 2
H32D H 0.485135 0.455271 0.419301 0.260 Uiso 0.5 1 calc R . P A 2
H32E H 0.433849 0.567393 0.432142 0.260 Uiso 0.5 1 calc R . P A 2
H32F H 0.461696 0.538358 0.346909 0.260 Uiso 0.5 1 calc R . P A 2
O17 O 0.3173(2) 0.4091(2) 0.33748(19) 0.0862(8) Uani 1 1 d . . . . .
S2A S 0.6587(3) 0.6673(3) 0.2198(2) 0.1146(9) Uani 0.5 1 d . U P B 1
C33A C 0.6953(8) 0.7814(6) 0.1568(5) 0.155(3) Uani 0.5 1 d . . P B 1
H33A H 0.770336 0.776639 0.144852 0.232 Uiso 0.5 1 calc R . P B 1
H33B H 0.673229 0.842123 0.182444 0.232 Uiso 0.5 1 calc R . P B 1
H33C H 0.661999 0.786895 0.109129 0.232 Uiso 0.5 1 calc R . P B 1
C34A C 0.6979(8) 0.6855(7) 0.3021(5) 0.164(3) Uani 0.5 1 d . U P B 1
H34A H 0.682612 0.627340 0.341055 0.246 Uiso 0.5 1 calc R . P B 1
H34B H 0.662077 0.748600 0.318627 0.246 Uiso 0.5 1 calc R . P B 1
H34C H 0.772442 0.691539 0.295480 0.246 Uiso 0.5 1 calc R . P B 1
S2B S 0.7511(2) 0.6798(2) 0.21190(17) 0.0974(7) Uani 0.5 1 d . U P B 2
C33B C 0.6953(8) 0.7814(6) 0.1568(5) 0.155(3) Uani 0.5 1 d . . P B 2
H33D H 0.740949 0.798547 0.109984 0.232 Uiso 0.5 1 calc R . P B 2
H33E H 0.683302 0.840351 0.185580 0.232 Uiso 0.5 1 calc R . P B 2
H33F H 0.629368 0.763993 0.142966 0.232 Uiso 0.5 1 calc R . P B 2
C34B C 0.6979(8) 0.6855(7) 0.3021(5) 0.164(3) Uani 0.5 1 d . U P B 2
H34D H 0.622861 0.697930 0.302226 0.246 Uiso 0.5 1 calc R . P B 2
H34E H 0.724602 0.741484 0.322813 0.246 Uiso 0.5 1 calc R . P B 2
H34F H 0.715283 0.620553 0.333963 0.246 Uiso 0.5 1 calc R . P B 2
O18 O 0.7260(4) 0.5777(3) 0.1862(3) 0.1280(14) Uani 1 1 d . . . . .
S3A S -0.0108(4) 0.0162(3) 0.1881(2) 0.1296(13) Uani 0.5 1 d . . P C 1
C35A C -0.0627(8) 0.0538(6) 0.0973(4) 0.165(3) Uani 0.5 1 d . . P C 1
H35A H -0.082820 0.127708 0.091035 0.247 Uiso 0.5 1 calc R . P C 1
H35B H -0.123335 0.016756 0.095540 0.247 Uiso 0.5 1 calc R . P C 1
H35C H -0.010420 0.037544 0.055670 0.247 Uiso 0.5 1 calc R . P C 1
C36A C -0.0992(7) -0.0532(6) 0.2367(5) 0.164(3) Uani 0.5 1 d . . P C 1
H36A H -0.101031 -0.047000 0.291493 0.246 Uiso 0.5 1 calc R . P C 1
H36B H -0.082468 -0.125161 0.228907 0.246 Uiso 0.5 1 calc R . P C 1
H36C H -0.166649 -0.028936 0.218703 0.246 Uiso 0.5 1 calc R . P C 1
S3B S -0.09736(15) 0.07316(16) 0.20045(13) 0.0663(5) Uani 0.5 1 d . . P C 2
C35B C -0.0627(8) 0.0538(6) 0.0973(4) 0.165(3) Uani 0.5 1 d . . P C 2
H35D H -0.074503 0.119204 0.064408 0.247 Uiso 0.5 1 calc R . P C 2
H35E H -0.105726 0.003952 0.083639 0.247 Uiso 0.5 1 calc R . P C 2
H35F H 0.010070 0.028256 0.089834 0.247 Uiso 0.5 1 calc R . P C 2
C36B C -0.0992(7) -0.0532(6) 0.2367(5) 0.164(3) Uani 0.5 1 d . . P C 2
H36D H -0.030668 -0.088683 0.226325 0.246 Uiso 0.5 1 calc R . P C 2
H36E H -0.149840 -0.084148 0.212344 0.246 Uiso 0.5 1 calc R . P C 2
H36F H -0.117972 -0.059429 0.292297 0.246 Uiso 0.5 1 calc R . P C 2
O19 O 0.0036(3) 0.1091(3) 0.22145(18) 0.0929(10) Uani 1 1 d . . . . .
S4A S 0.6381(7) 0.0362(6) 0.8359(5) 0.1389(15) Uani 0.3 1 d . U P D 1
C38B C 0.6574(11) -0.0265(11) 0.9361(7) 0.160(3) Uani 0.7 1 d . U P D 2
H38A H 0.708250 -0.066789 0.905021 0.239 Uiso 0.7 1 calc R . P D 2
H38B H 0.610747 -0.072123 0.968010 0.239 Uiso 0.7 1 calc R . P D 2
H38C H 0.692943 0.009048 0.969220 0.239 Uiso 0.7 1 calc R . P D 2
S4B S 0.58654(19) 0.06325(15) 0.87594(13) 0.0970(6) Uani 0.7 1 d . U P D 2
O20 O 0.5324(3) 0.0079(3) 0.8229(2) 0.0965(10) Uani 1 1 d . . . . .
S5A S 0.7428(5) 0.3101(6) 0.3799(4) 0.1119(18) Uani 0.3 1 d . . P E 1
C39A C 0.6907(6) 0.3193(7) 0.2962(4) 0.145(3) Uani 0.5 1 d . . P E 1
H39A H 0.615806 0.317126 0.306244 0.218 Uiso 0.5 1 calc R . P E 1
H39B H 0.719771 0.262072 0.268667 0.218 Uiso 0.5 1 calc R . P E 1
H39C H 0.706013 0.384180 0.264956 0.218 Uiso 0.5 1 calc R . P E 1
C40A C 0.8527(4) 0.3988(5) 0.3411(4) 0.1137(18) Uani 0.5 1 d . . P E 1
H40A H 0.827573 0.452718 0.301905 0.171 Uiso 0.5 1 calc R . P E 1
H40B H 0.911970 0.358054 0.318483 0.171 Uiso 0.5 1 calc R . P E 1
H40C H 0.873553 0.430000 0.383507 0.171 Uiso 0.5 1 calc R . P E 1
O21A O 0.6651(11) 0.3683(17) 0.4314(13) 0.137(6) Uani 0.3 1 d . . P E 1
S5B S 0.72399(17) 0.3826(2) 0.37561(13) 0.0949(6) Uani 0.7 1 d . . P F 2
C39B C 0.6907(6) 0.3193(7) 0.2962(4) 0.145(3) Uani 0.5 1 d . . P F 2
H39D H 0.731388 0.253000 0.295683 0.218 Uiso 0.5 1 calc R . P F 2
H39E H 0.705824 0.362619 0.247361 0.218 Uiso 0.5 1 calc R . P F 2
H39F H 0.617100 0.308748 0.303434 0.218 Uiso 0.5 1 calc R . P F 2
C40B C 0.8527(4) 0.3988(5) 0.3411(4) 0.1137(18) Uani 0.5 1 d . . P F 2
H40D H 0.889275 0.416998 0.382115 0.171 Uiso 0.5 1 calc R . P F 2
H40E H 0.854976 0.453622 0.297658 0.171 Uiso 0.5 1 calc R . P F 2
H40F H 0.885727 0.334781 0.324282 0.171 Uiso 0.5 1 calc R . P F 2
O21B O 0.7277(7) 0.3020(6) 0.4464(4) 0.133(2) Uani 0.7 1 d . . P F 2
C38A C 0.715(3) -0.015(3) 0.8960(17) 0.160(3) Uani 0.3 1 d . U P D 1
H38D H 0.681664 -0.011491 0.948124 0.239 Uiso 0.3 1 calc R . P D 1
H38E H 0.777116 0.022548 0.888831 0.239 Uiso 0.3 1 calc R . P D 1
H38F H 0.734028 -0.086211 0.888289 0.239 Uiso 0.3 1 calc R . P D 1
C37 C 0.6609(7) 0.1458(6) 0.8188(5) 0.1504(17) Uani 1 1 d . U . . .
H37A H 0.653524 0.170174 0.764480 0.226 Uiso 0.3 1 calc R . P D 1
H37B H 0.731583 0.151983 0.829762 0.226 Uiso 0.3 1 calc R . P D 1
H37C H 0.612523 0.187197 0.850873 0.226 Uiso 0.3 1 calc R . P D 1
H37D H 0.696834 0.182862 0.850625 0.226 Uiso 0.7 1 calc R . P D 2
H37E H 0.617368 0.194778 0.786563 0.226 Uiso 0.7 1 calc R . P D 2
H37F H 0.711586 0.107662 0.786004 0.226 Uiso 0.7 1 calc R . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.381(4) . ?
C1 C6 1.381(4) . ?
S1Aa C31A 1.677(8) . ?
C31Aa H31A 0.9600 . ?
C31Aa H31B 0.9600 . ?
C31Aa H31C 0.9600 . ?
S1Aa C32A 1.569(8) . ?
C32Aa H32A 0.9600 . ?
C32Aa H32B 0.9600 . ?
C32Aa H32C 0.9600 . ?
S1Bb C31B 1.721(7) . ?
C31Bb H31D 0.9600 . ?
C31Bb H31E 0.9600 . ?
C31Bb H31F 0.9600 . ?
S1Bb C32B 1.545(8) . ?
C32Bb H32D 0.9600 . ?
C32Bb H32E 0.9600 . ?
C32Bb H32F 0.9600 . ?
S1Aa O17 1.532(4) . ?
S1Bb O17 1.508(4) . ?
S2Aa C33A 1.783(9) . ?
C33Aa H33A 0.9600 . ?
C33Aa H33B 0.9600 . ?
C33Aa H33C 0.9600 . ?
S2Aa C34A 1.615(9) . ?
C34Aa H34A 0.9600 . ?
C34Aa H34B 0.9600 . ?
C34Aa H34C 0.9600 . ?
S2Bb C33B 1.661(9) . ?
C33Bb H33D 0.9600 . ?
C33Bb H33E 0.9600 . ?
C33Bb H33F 0.9600 . ?
S2Bb C34B 1.642(9) . ?
C34Bb H34D 0.9600 . ?
C34Bb H34E 0.9600 . ?
C34Bb H34F 0.9600 . ?
S2Aa O18 1.519(5) . ?
S2Bb O18 1.529(5) . ?
S3Aa C35A 1.761(8) . ?
C35Aa H35A 0.9600 . ?
C35Aa H35B 0.9600 . ?
C35Aa H35C 0.9600 . ?
S3Aa C36A 1.610(8) . ?
C36Aa H36A 0.9600 . ?
C36Aa H36B 0.9600 . ?
C36Aa H36C 0.9600 . ?
S3Bb C35B 1.838(8) . ?
C35Bb H35D 0.9600 . ?
C35Bb H35E 0.9600 . ?
C35Bb H35F 0.9600 . ?
S3Bb C36B 1.672(9) . ?
C36Bb H36D 0.9600 . ?
C36Bb H36E 0.9600 . ?
C36Bb H36F 0.9600 . ?
S3Bb O19 1.516(3) . ?
S3Aa O19 1.442(4) . ?
C38Bb H38A 0.9600 . ?
C38Bb H38B 0.9600 . ?
C38Bb H38C 0.9600 . ?
C38Bb S4B 1.707(13) . ?
S4Aa O20 1.488(8) . ?
S4Bb O20 1.505(4) . ?
S5Aa C39A 1.644(10) . ?
C39Aa H39A 0.9600 . ?
C39Aa H39B 0.9600 . ?
C39Aa H39C 0.9600 . ?
S5Aa C40A 1.915(8) . ?
C40Aa H40A 0.9600 . ?
C40Aa H40B 0.9600 . ?
C40Aa H40C 0.9600 . ?
S5Aa O21A 1.482(15) . ?
S5Bb C39B 1.804(8) . ?
C39Bb H39D 0.9600 . ?
C39Bb H39E 0.9600 . ?
C39Bb H39F 0.9600 . ?
S5Bb C40B 1.717(6) . ?
C40Bb H40D 0.9600 . ?
C40Bb H40E 0.9600 . ?
C40Bb H40F 0.9600 . ?
S5Bb O21B 1.496(7) . ?
S4Aa C38A 1.54(3) . ?
C38Aa H38D 0.9600 . ?
C38Aa H38E 0.9600 . ?
C38Aa H38F 0.9600 . ?
S4Bb C37 1.656(8) . ?
S4Aa C37 1.462(10) . ?
C2 C3 1.398(4) . ?
C2 N1 1.420(4) . ?
C3 C4 1.385(4) . ?
C3 N2 1.410(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(4) . ?
C5 C6 1.384(4) . ?
C5 N3 1.417(4) . ?
C6 N4 1.428(4) . ?
C7 C8 1.423(4) . ?
C7 C12 1.401(4) . ?
C7 N1 1.349(4) . ?
C8 C9 1.370(5) . ?
C8 N6 1.446(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(5) . ?
C10 C11 1.401(5) . ?
C10 N5 1.442(4) . ?
C11 C12 1.355(5) . ?
C11 F1 1.339(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.425(4) . ?
C13 C18 1.397(5) . ?
C13 N2 1.351(4) . ?
C14 C15 1.384(6) . ?
C14 N7 1.440(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.358(6) . ?
C16 C17 1.396(6) . ?
C16 N8 1.449(5) . ?
C17 C18 1.361(5) . ?
C17 F2 1.335(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.397(5) . ?
C19 C24 1.418(4) . ?
C19 N3 1.354(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.364(5) . ?
C21 C22 1.382(6) . ?
C21 F3 1.339(4) . ?
C22 C23 1.358(6) . ?
C22 N9 1.462(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(5) . ?
C24 N10 1.444(5) . ?
C25 C26 1.419(4) . ?
C25 C30 1.406(5) . ?
C25 N4 1.339(4) . ?
C26 C27 1.379(5) . ?
C26 N11 1.446(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.363(6) . ?
C28 C29 1.388(6) . ?
C28 N12 1.466(6) . ?
C29 C30 1.358(5) . ?
C29 F4 1.341(5) . ?
C30 H30 0.9300 . ?
N1 H1A 0.8600 . ?
N2 H2 0.8600 . ?
N3 H3 0.8600 . ?
N4 H4A 0.8600 . ?
N5 O1 1.209(4) . ?
N5 O2 1.208(4) . ?
N6 O3 1.217(4) . ?
N6 O4 1.217(4) . ?
N7 O5 1.221(5) . ?
N7 O6 1.219(5) . ?
N8 O7 1.211(6) . ?
N8 O8 1.216(6) . ?
N9 O9 1.202(6) . ?
N9 O10 1.216(6) . ?
N10 O11 1.219(4) . ?
N10 O12 1.221(5) . ?
N11 O13 1.217(4) . ?
N11 O14 1.225(4) . ?
N12 O15 1.200(7) . ?
N12 O16 1.194(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 H37D 0.9600 . ?
C37 H37E 0.9600 . ?
C37 H37F 0.9600 . ?

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
C2 C1 H1 119.4 . . ?
C6 C1 H1 119.4 . . ?
C6 C1 C2 121.2(3) . . ?
C32Aa S1Aa C31A 106.6(5) . . ?
S1Aa C31Aa H31A 109.5 . . ?
H31Aa C31Aa H31B 109.5 . . ?
S1Aa C31Aa H31B 109.5 . . ?
C1 C2 C3 119.3(3) . . ?
S1Aa C31Aa H31C 109.5 . . ?
C1 C2 N1 121.2(3) . . ?
H31Aa C31Aa H31C 109.5 . . ?
C3 C2 N1 119.4(3) . . ?
H31Ba C31Aa H31C 109.5 . . ?
S1Aa C32Aa H32A 109.5 . . ?
S1Aa C32Aa H32B 109.5 . . ?
C2 C3 N2 119.2(3) . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 N2 121.3(3) . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 N3 120.6(3) . . ?
H32Aa C32Aa H32B 109.5 . . ?
H32Ba C32Aa H32C 109.5 . . ?
S1Aa C32Aa H32C 109.5 . . ?
C6 C5 C4 119.1(3) . . ?
H32Aa C32Aa H32C 109.5 . . ?
C6 C5 N3 120.1(3) . . ?
C32Bb S1Bb C31B 105.5(4) . . ?
S1Bb C31Bb H31D 109.5 . . ?
S1Bb C31Bb H31E 109.5 . . ?
C1 C6 C5 120.0(3) . . ?
C1 C6 N4 119.0(3) . . ?
C5 C6 N4 121.0(3) . . ?
H31Db C31Bb H31E 109.5 . . ?
H31Db C31Bb H31F 109.5 . . ?
H31Eb C31Bb H31F 109.5 . . ?
S1Bb C31Bb H31F 109.5 . . ?
C12 C7 C8 115.9(3) . . ?
N1 C7 C8 124.0(3) . . ?
N1 C7 C12 120.0(3) . . ?
C7 C8 N6 122.0(3) . . ?
C9 C8 C7 121.6(3) . . ?
S1Bb C32Bb H32D 109.5 . . ?
S1Bb C32Bb H32E 109.5 . . ?
C9 C8 N6 116.4(3) . . ?
H32Db C32Bb H32E 109.5 . . ?
H32Db C32Bb H32F 109.5 . . ?
H32Eb C32Bb H32F 109.5 . . ?
S1Bb C32Bb H32F 109.5 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.3(3) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 117.6(3) . . ?
C34Aa S2Aa C33A 102.2(4) . . ?
S2Aa C33Aa H33A 109.5 . . ?
S2Aa C33Aa H33B 109.5 . . ?
C9 C10 N5 119.2(3) . . ?
C11 C10 N5 123.1(3) . . ?
H33Aa C33Aa H33B 109.5 . . ?
H33Aa C33Aa H33C 109.5 . . ?
S2Aa C33Aa H33C 109.5 . . ?
C12 C11 C10 122.0(3) . . ?
F1 C11 C10 120.2(3) . . ?
F1 C11 C12 117.8(3) . . ?
H33Ba C33Aa H33C 109.5 . . ?
S2Aa C34Aa H34A 109.5 . . ?
H34Aa C34Aa H34B 109.5 . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.5(3) . . ?
C11 C12 H12 119.2 . . ?
S2Aa C34Aa H34B 109.5 . . ?
H34Aa C34Aa H34C 109.5 . . ?
H34Ba C34Aa H34C 109.5 . . ?
C18 C13 C14 116.0(3) . . ?
N2 C13 C14 123.1(3) . . ?
N2 C13 C18 121.0(3) . . ?
C13 C14 N7 121.8(4) . . ?
S2Aa C34Aa H34C 109.5 . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 N7 117.0(4) . . ?
C14 C15 H15 119.4 . . ?
C34Bb S2Bb C33B 106.4(5) . . ?
S2Bb C33Bb H33D 109.5 . . ?
S2Bb C33Bb H33E 109.5 . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
H33Db C33Bb H33E 109.5 . . ?
S2Bb C33Bb H33F 109.5 . . ?
H33Eb C33Bb H33F 109.5 . . ?
H33Db C33Bb H33F 109.5 . . ?
C15 C16 C17 118.4(3) . . ?
C15 C16 N8 118.3(4) . . ?
C17 C16 N8 123.3(5) . . ?
C18 C17 C16 121.6(4) . . ?
S2Bb C34Bb H34D 109.5 . . ?
S2Bb C34Bb H34E 109.5 . . ?
F2 C17 C16 121.0(4) . . ?
F2 C17 C18 117.4(4) . . ?
C13 C18 H18 119.2 . . ?
H34Db C34Bb H34E 109.5 . . ?
S2Bb C34Bb H34F 109.5 . . ?
H34Eb C34Bb H34F 109.5 . . ?
C17 C18 C13 121.7(3) . . ?
H34Db C34Bb H34F 109.5 . . ?
C17 C18 H18 119.2 . . ?
C36Aa S3Aa C35A 102.4(5) . . ?
S3Aa C35Aa H35A 109.5 . . ?
H35Aa C35Aa H35B 109.5 . . ?
C20 C19 C24 115.6(3) . . ?
N3 C19 C20 121.4(3) . . ?
N3 C19 C24 123.0(3) . . ?
C19 C20 H20 119.1 . . ?
S3Aa C35Aa H35B 109.5 . . ?
H35Aa C35Aa H35C 109.5 . . ?
C21 C20 C19 121.8(3) . . ?
S3Aa C35Aa H35C 109.5 . . ?
C21 C20 H20 119.1 . . ?
H35Ba C35Aa H35C 109.5 . . ?
S3Aa C36Aa H36A 109.5 . . ?
H36Aa C36Aa H36B 109.5 . . ?
C20 C21 C22 121.7(4) . . ?
F3 C21 C20 117.2(3) . . ?
F3 C21 C22 121.2(3) . . ?
C21 C22 N9 122.8(4) . . ?
C23 C22 C21 118.3(3) . . ?
S3Aa C36Aa H36B 109.5 . . ?
H36Aa C36Aa H36C 109.5 . . ?
H36Ba C36Aa H36C 109.5 . . ?
C23 C22 N9 118.9(4) . . ?
S3Aa C36Aa H36C 109.5 . . ?
C36Bb S3Bb C35B 97.0(4) . . ?
S3Bb C35Bb H35D 109.5 . . ?
H35Db C35Bb H35E 109.5 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.3(3) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 N10 121.6(3) . . ?
C23 C24 C19 121.3(3) . . ?
C23 C24 N10 117.1(3) . . ?
C30 C25 C26 115.7(3) . . ?
N4 C25 C26 123.9(3) . . ?
N4 C25 C30 120.4(3) . . ?
C25 C26 N11 121.0(3) . . ?
C27 C26 C25 122.1(3) . . ?
C27 C26 N11 116.8(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 119.0(4) . . ?
C27 C28 N12 118.6(5) . . ?
C29 C28 N12 122.4(5) . . ?
C30 C29 C28 121.7(4) . . ?
F4 C29 C28 120.5(4) . . ?
F4 C29 C30 117.9(4) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 C25 121.3(3) . . ?
C29 C30 H30 119.3 . . ?
C2 N1 H1A 118.2 . . ?
C7 N1 C2 123.7(3) . . ?
C7 N1 H1A 118.2 . . ?
C3 N2 H2 117.7 . . ?
C13 N2 C3 124.6(3) . . ?
C13 N2 H2 117.7 . . ?
C5 N3 H3 118.0 . . ?
C19 N3 C5 124.0(2) . . ?
C19 N3 H3 118.0 . . ?
C6 N4 H4A 118.7 . . ?
C25 N4 C6 122.6(2) . . ?
C25 N4 H4A 118.7 . . ?
O1 N5 C10 119.1(3) . . ?
O2 N5 C10 119.1(3) . . ?
O2 N5 O1 121.8(3) . . ?
O3 N6 C8 119.2(3) . . ?
O3 N6 O4 122.3(3) . . ?
O4 N6 C8 118.5(3) . . ?
O5 N7 C14 119.7(3) . . ?
O6 N7 C14 117.7(5) . . ?
O6 N7 O5 122.6(5) . . ?
O7 N8 C16 118.5(5) . . ?
O7 N8 O8 122.8(4) . . ?
O8 N8 C16 118.6(4) . . ?
O9 N9 C22 119.9(5) . . ?
O9 N9 O10 123.6(5) . . ?
O10 N9 C22 116.4(5) . . ?
O11 N10 C24 118.0(4) . . ?
O11 N10 O12 122.8(4) . . ?
O12 N10 C24 119.2(3) . . ?
O13 N11 C26 118.7(3) . . ?
O13 N11 O14 122.9(3) . . ?
O14 N11 C26 118.3(3) . . ?
O15 N12 C28 117.2(6) . . ?
O16 N12 C28 119.7(6) . . ?
O16 N12 O15 122.9(6) . . ?
S3Bb C35Bb H35E 109.5 . . ?
S3Bb C35Bb H35F 109.5 . . ?
H35Db C35Bb H35F 109.5 . . ?
H35Eb C35Bb H35F 109.5 . . ?
S3Bb C36Bb H36D 109.5 . . ?
S3Bb C36Bb H36E 109.5 . . ?
H36Db C36Bb H36E 109.5 . . ?
S3Bb C36Bb H36F 109.5 . . ?
H36Db C36Bb H36F 109.5 . . ?
H36Eb C36Bb H36F 109.5 . . ?
S4Bb C38Bb H38A 109.5 . . ?
H38Ab C38Bb H38B 109.5 . . ?
S4Bb C38Bb H38B 109.5 . . ?
S4Bb C38Bb H38C 109.5 . . ?
H38Bb C38Bb H38C 109.5 . . ?
H38Ab C38Bb H38C 109.5 . . ?
O21Aa S5Aa C39A 105.3(10) . . ?
S5Aa C39Aa H39A 109.5 . . ?
S5Aa C39Aa H39B 109.5 . . ?
H39Aa C39Aa H39B 109.5 . . ?
S5Aa C39Aa H39C 109.5 . . ?
H39Ba C39Aa H39C 109.5 . . ?
H39Aa C39Aa H39C 109.5 . . ?
O21Aa S5Aa C40A 107.7(9) . . ?
C39Aa S5Aa C40A 95.7(5) . . ?
S5Aa C40Aa H40A 109.5 . . ?
H40Aa C40Aa H40B 109.5 . . ?
S5Aa C40Aa H40B 109.5 . . ?
S5Aa C40Aa H40C 109.5 . . ?
H40Aa C40Aa H40C 109.5 . . ?
H40Ba C40Aa H40C 109.5 . . ?
O21Bb S5Bb C39B 107.5(4) . . ?
C40Bb S5Bb C39B 97.4(3) . . ?
S5Bb C39Bb H39D 109.5 . . ?
H39Db C39Bb H39E 109.5 . . ?
S5Bb C39Bb H39E 109.5 . . ?
S5Bb C39Bb H39F 109.5 . . ?
H39Db C39Bb H39F 109.5 . . ?
H39Eb C39Bb H39F 109.5 . . ?
O21Bb S5Bb C40B 106.0(5) . . ?
S5Bb C40Bb H40D 109.5 . . ?
S5Bb C40Bb H40E 109.5 . . ?
H40Db C40Bb H40E 109.5 . . ?
H40Eb C40Bb H40F 109.5 . . ?
S5Bb C40Bb H40F 109.5 . . ?
H40Db C40Bb H40F 109.5 . . ?
S4Aa C38Aa H38D 109.5 . . ?
H38Da C38Aa H38E 109.5 . . ?
S4Aa C38Aa H38E 109.5 . . ?
S4Aa C38Aa H38F 109.5 . . ?
H38Ea C38Aa H38F 109.5 . . ?
H38Da C38Aa H38F 109.5 . . ?
S4Aa C37 H37A 109.5 . . ?
S4Aa C37 H37B 109.5 . . ?
H37Aa C37 H37B 109.5 . . ?
H37Aa C37 H37C 109.5 . . ?
H37Ba C37 H37C 109.5 . . ?
S4Aa C37 H37C 109.5 . . ?
S4Bb C37 H37D 109.5 . . ?
S4Bb C37 H37E 109.5 . . ?
H37Db C37 H37E 109.5 . . ?
H37Db C37 H37F 109.5 . . ?
H37Eb C37 H37F 109.5 . . ?
S4Bb C37 H37F 109.5 . . ?
O17 S1Aa C31A 108.1(3) . . ?
O17 S1Aa C32A 110.8(4) . . ?
O17 S1Bb C31B 107.0(3) . . ?
O17 S1Bb C32B 113.5(4) . . ?
O18 S2Aa C33A 104.5(4) . . ?
O18 S2Aa C34A 110.4(4) . . ?
O18 S2Bb C33B 110.1(3) . . ?
O18 S2Bb C34B 108.5(4) . . ?
O19 S3Aa C35A 108.7(3) . . ?
O19 S3Aa C36A 114.2(4) . . ?
O19 S3Bb C35B 101.7(4) . . ?
O19 S3Bb C36B 106.9(4) . . ?
O20 S4Bb C38B 109.6(5) . . ?
O20 S4Aa C38A 130.2(14) . . ?
O20 S4Bb C37 107.0(3) . . ?
C37 S4Bb C38B 112.8(6) . . ?
C37 S4Aa O20 118.9(7) . . ?
C37 S4Aa C38A 105.3(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMSO, Et2O'
####################################################################### 
# 
# 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_oligoacac8
_database_code_depnum_ccdc_archive 'CCDC 1905518'
loop_
_audit_author_name
_audit_author_address
'Michel Giorgi'
;Spectropole Aix Marseille University
France
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_ALERT_2_B           
;
PROBLEM: Short Inter D...A Contact O7 ..N5 2.87 Ang.
RESPONSE: This test alerts for possibly missed Hydrogen bonds but in this 
case there are no H-atoms as the short distance concerns 2 NO2 substituents.
This kind of O...N short interactions (lower than 2.9 Ang.) between NO2 
moieties are not uncommon as a survey of the CSD reveals that about 800 
structures among the 11.000 containing several NO2 shows that 
characteristics.
;

_audit_creation_date             2019-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H47 N10 O8'
_chemical_formula_sum            'C37 H47 N10 O8'
_chemical_formula_weight         759.84
_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'
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'

_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                   10.9930(3)
_cell_length_b                   12.9694(4)
_cell_length_c                   14.3295(7)
_cell_angle_alpha                94.206(3)
_cell_angle_beta                 106.083(3)
_cell_angle_gamma                103.833(3)
_cell_volume                     1884.65(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9539
_cell_measurement_temperature    223.00(10)
_cell_measurement_theta_max      71.1470
_cell_measurement_theta_min      4.3180
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28530
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.479
_diffrn_reflns_theta_min         3.246
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      223.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  17.00   1.00    2.00    --   34.00 101.00-139.09   25
  2  ω   -114.00 -20.00   1.00    2.00    --  -39.69 -38.00 150.00   94
  3  ω   -112.00 -13.00   1.00    2.00    --  -39.69 -57.00 -30.00   99
  4  ω    -60.00  35.00   1.00    2.00    --  -39.69  38.00 120.00   95
  5  ω    -79.00 -14.00   1.00    2.00    --  -39.69 -57.00  60.00   65
  6  ω   -128.00 -36.00   1.00    2.00    --  -39.69-178.00  60.00   92
  7  ω     60.00 128.00   1.00    2.00    --   39.69 178.00  90.00   68
  8  ω      6.00  31.00   1.00    2.00    --   42.00  88.00  36.92   25
  9  ω     12.00  38.00   1.00    2.00    --   46.00  82.00 102.26   26
 10  ω     11.00  36.00   1.00    2.00    --   46.00  84.00 -69.41   25
 11  ω     11.00  36.00   1.00    2.00    --   46.00  84.00 166.48   25
 12  ω     18.00  43.00   1.00    2.00    --   50.00  79.00  -9.20   25
 13  ω     17.00  43.00   1.00    2.00    --   50.00  80.00  43.40   26
 14  ω     16.00  41.00   1.00    2.00    --   50.00  81.00-116.70   25
 15  ω    100.00 128.00   1.00    2.00    --   62.00  77.00-176.72   28
 16  ω     29.00  57.00   1.00    2.00    --   62.00  77.00 129.40   28
 17  ω     30.00  68.00   1.00    2.00    --   62.00  75.00 -33.76   38
 18  ω     30.00  70.00   1.00    2.00    --   62.00  74.00  22.40   40
 19  ω     30.00  62.00   1.00    2.00    --   62.00  77.00-176.72   32
 20  ω     30.00  60.00   1.00    2.00    --   62.00  75.00  97.78   30
 21  ω     77.00 120.00   1.00    2.00    --   62.00  74.00  22.40   43
 22  ω     35.00  70.00   1.00    2.00    --   66.00  75.00 -68.32   35
 23  ω     33.00  60.00   1.00    2.00    --   66.00  77.00 -94.02   27
 24  ω     33.00  62.00   1.00    2.00    --   66.00  77.00-131.97   29
 25  ω     42.00 150.00   1.00   20.00    --   74.00  76.00  44.57  108
 26  ω     41.00  99.00   1.00   20.00    --   74.00  77.00 128.53   58
 27  ω     89.00 118.00   1.00   20.00    --  102.66-125.00-120.00   29
 28  ω     70.00 162.00   1.00   20.00    --  102.66  77.00 -30.00   92
 29  ω    145.00 173.00   1.00   20.00    --  102.66  77.00 -90.00   28
 30  ω    135.00 174.00   1.00   20.00    --  102.66 125.00   0.00   39
 31  ω     70.00  97.00   1.00   20.00    --  102.66  77.00 -90.00   27
 32  ω     76.00 111.00   1.00   20.00    --  102.66  61.00  90.00   35
 33  ω     70.00 178.00   1.00   20.00    --  102.66  77.00  90.00  108
 34  ω     76.00 162.00   1.00   20.00    --  102.66  61.00 -90.00   86
 35  ω     70.00 177.00   1.00   20.00    --  102.66  77.00-180.00  107
 36  ω     71.00 171.00   1.00   20.00    --  102.66  77.00   0.00  100
 37  ω    129.00 157.00   1.00   20.00    --  102.66  77.00 150.00   28
 38  ω     37.00 135.00   1.00   20.00    --  102.66 -77.00  90.00   98
 39  ω     70.00  97.00   1.00   20.00    --  102.66  77.00 150.00   27
 40  ω     70.00 178.00   1.00   20.00    --  102.66  77.00 120.00  108
 41  ω    113.00 144.00   1.00   20.00    --  102.66  77.00  60.00   31
 42  ω    106.00 174.00   1.00   20.00    --  102.66  77.00-150.00   68
 43  ω     74.00 102.00   1.00   20.00    --  102.66  61.00-150.00   28
 44  ω     24.00 109.00   1.00   20.00    --  102.66 -94.00 -60.00   85
 45  ω     74.00 102.00   1.00   20.00    --  102.66  61.00-120.00   28
 46  ω     74.00 129.00   1.00   20.00    --  102.66  61.00-180.00   55
 47  ω     70.00  97.00   1.00   20.00    --  102.66  77.00  60.00   27
 48  ω     70.00  98.00   1.00   20.00    --  102.66  77.00-150.00   28
 49  ω     75.00 101.00   1.00   20.00    --  102.66  61.00 -60.00   26
 50  ω    112.00 137.00   1.00   20.00    --  102.66  77.00-120.00   25
 51  ω     70.00  99.00   1.00   20.00    --  102.66  77.00-120.00   29
 52  ω     70.00 174.00   1.00   20.00    --  102.66  77.00  30.00  104
 53  ω     70.00 171.00   1.00   20.00    --  102.66  77.00 -60.00  101
 54  ω     35.00 108.00   1.00   20.00    --  102.66 -94.00  30.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0040283000
_diffrn_orient_matrix_UB_12      -0.0059171000
_diffrn_orient_matrix_UB_13      -0.1086249000
_diffrn_orient_matrix_UB_21      -0.1514019000
_diffrn_orient_matrix_UB_22      -0.0302506000
_diffrn_orient_matrix_UB_23      -0.0314477000
_diffrn_orient_matrix_UB_31      0.0039279000
_diffrn_orient_matrix_UB_32      0.1198242000
_diffrn_orient_matrix_UB_33      0.0041780000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6065
_reflns_number_total             7214
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.039
_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)+(0.0854P)²+1.6120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1824
_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) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N8(H8), N9(H9), N10(H10), C1(H1A), C5(H5), C8(H8A),
 C12(H12), C15(H15), C17(H17), C20(H20)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O -0.21751(18) 0.41952(18) 0.17097(15) 0.0563(5) Uani 1 1 d . . . . .
O2 O -0.28088(18) 0.5086(2) 0.27174(15) 0.0588(6) Uani 1 1 d . . . . .
O3 O 0.0087(2) 0.73669(16) 0.54859(15) 0.0549(5) Uani 1 1 d . . . . .
O4 O 0.19774(19) 0.71322(15) 0.62228(14) 0.0486(4) Uani 1 1 d . . . . .
O5 O 0.3655(2) 0.77795(16) 0.26212(14) 0.0520(5) Uani 1 1 d . . . . .
O6 O 0.4313(2) 0.94984(16) 0.27392(16) 0.0605(6) Uani 1 1 d . . . . .
O7 O 0.7430(2) 1.16740(15) 0.54240(18) 0.0603(6) Uani 1 1 d . . . . .
O8 O 0.8508(2) 1.10933(15) 0.66752(16) 0.0560(5) Uani 1 1 d . . . . .
N1 N 0.46221(19) 0.67769(15) 0.40601(14) 0.0342(4) Uani 1 1 d . . . . .
H1 H 0.406068 0.668687 0.348697 0.041 Uiso 1 1 calc R . . . .
N2 N 0.30753(18) 0.59842(15) 0.52745(14) 0.0341(4) Uani 1 1 d . . . . .
H2 H 0.324364 0.644966 0.578446 0.041 Uiso 1 1 calc R . . . .
N3 N 0.01903(19) 0.38599(16) 0.22781(14) 0.0368(4) Uani 1 1 d . . . . .
H3 H -0.054076 0.369662 0.181014 0.044 Uiso 1 1 calc R . . . .
N4 N -0.19453(19) 0.47729(18) 0.24947(15) 0.0402(5) Uani 1 1 d . . . . .
N5 N 0.0978(2) 0.69404(16) 0.55061(15) 0.0381(5) Uani 1 1 d . . . . .
N6 N 0.4364(2) 0.86610(17) 0.30804(16) 0.0407(5) Uani 1 1 d . . . . .
N7 N 0.7665(2) 1.09371(16) 0.58740(17) 0.0411(5) Uani 1 1 d . . . . .
N8 N 0.77657(19) 0.90435(15) 0.68919(15) 0.0366(4) Uani 1 1 d . . . . .
H8 H 0.823175 0.967025 0.719781 0.044 Uiso 1 1 calc R . . . .
N9 N 0.5982(2) 0.82715(17) 0.79181(17) 0.0435(5) Uani 1 1 d . . . . .
H9 H 0.584791 0.872883 0.752244 0.052 Uiso 1 1 calc R . . . .
N10 N 0.7997(2) 0.5376(2) 0.86994(19) 0.0522(6) Uani 1 1 d . . . . .
H10 H 0.855947 0.505344 0.860042 0.063 Uiso 1 1 calc R . . . .
C1 C 0.5719(2) 0.53656(18) 0.43779(16) 0.0324(5) Uani 1 1 d . . . . .
H1A H 0.619990 0.561160 0.395874 0.039 Uiso 1 1 calc R . . . .
C2 C 0.4793(2) 0.58685(17) 0.45252(16) 0.0301(4) Uani 1 1 d . . . . .
C3 C 0.4063(2) 0.54991(17) 0.51516(16) 0.0299(4) Uani 1 1 d . . . . .
C4 C 0.1868(2) 0.57192(17) 0.45941(16) 0.0301(4) Uani 1 1 d . . . . .
C5 C 0.1588(2) 0.49639(18) 0.37682(17) 0.0322(5) Uani 1 1 d . . . . .
H5 H 0.225523 0.466881 0.369678 0.039 Uiso 1 1 calc R . . . .
C6 C 0.0373(2) 0.46209(18) 0.30409(16) 0.0316(5) Uani 1 1 d . . . . .
C7 C -0.0630(2) 0.50923(19) 0.31655(17) 0.0332(5) Uani 1 1 d . . . . .
C8 C -0.0376(2) 0.58514(18) 0.39750(17) 0.0340(5) Uani 1 1 d . . . . .
H8A H -0.103760 0.615529 0.404253 0.041 Uiso 1 1 calc R . . . .
C9 C 0.0829(2) 0.61663(17) 0.46803(16) 0.0319(5) Uani 1 1 d . . . . .
C10 C 0.5334(2) 0.77867(17) 0.45088(16) 0.0309(5) Uani 1 1 d . . . . .
C11 C 0.5247(2) 0.87144(18) 0.40379(17) 0.0337(5) Uani 1 1 d . . . . .
C12 C 0.6032(2) 0.97123(18) 0.45166(18) 0.0366(5) Uani 1 1 d . . . . .
H12 H 0.597936 1.030851 0.420025 0.044 Uiso 1 1 calc R . . . .
C13 C 0.6889(2) 0.98525(17) 0.54466(18) 0.0350(5) Uani 1 1 d . . . . .
C14 C 0.6989(2) 0.89565(17) 0.59611(17) 0.0319(5) Uani 1 1 d . . . . .
C15 C 0.6192(2) 0.79517(18) 0.54539(17) 0.0334(5) Uani 1 1 d . . . . .
H15 H 0.623975 0.735567 0.577120 0.040 Uiso 1 1 calc R . . . .
C16 C 0.7844(2) 0.81308(18) 0.73904(16) 0.0332(5) Uani 1 1 d . . . . .
C17 C 0.8775(2) 0.75912(19) 0.73409(17) 0.0347(5) Uani 1 1 d . . . . .
H17 H 0.936979 0.784420 0.700357 0.042 Uiso 1 1 calc R . . . .
C18 C 0.8839(2) 0.66838(19) 0.77824(16) 0.0336(5) Uani 1 1 d . . . . .
C19 C 0.7940(2) 0.62875(19) 0.82891(17) 0.0360(5) Uani 1 1 d . . . . .
C20 C 0.7013(2) 0.6847(2) 0.83493(18) 0.0385(5) Uani 1 1 d . . . . .
H20 H 0.643107 0.660354 0.869934 0.046 Uiso 1 1 calc R . . . .
C21 C 0.6936(2) 0.77583(19) 0.79007(17) 0.0351(5) Uani 1 1 d . . . . .
C22 C 0.5194(3) 0.8070(2) 0.8577(2) 0.0510(7) Uani 1 1 d . . . . .
H22A H 0.577344 0.820700 0.924744 0.061 Uiso 1 1 calc R . . . .
H22B H 0.470275 0.731896 0.843836 0.061 Uiso 1 1 calc R . . . .
C23 C 0.4252(3) 0.8748(2) 0.8494(2) 0.0474(6) Uani 1 1 d . . . . .
H23A H 0.360943 0.855504 0.784647 0.057 Uiso 1 1 calc R . . . .
H23B H 0.472927 0.949680 0.856344 0.057 Uiso 1 1 calc R . . . .
C24 C 0.3540(3) 0.8614(3) 0.9266(2) 0.0546(7) Uani 1 1 d . . . . .
H24A H 0.317731 0.785264 0.925656 0.065 Uiso 1 1 calc R . . . .
H24B H 0.417909 0.889601 0.990723 0.065 Uiso 1 1 calc R . . . .
C25 C 0.2458(4) 0.9148(3) 0.9148(3) 0.0715(10) Uani 1 1 d . . . . .
H25A H 0.179452 0.883189 0.852475 0.086 Uiso 1 1 calc R . . . .
H25B H 0.281095 0.989937 0.911274 0.086 Uiso 1 1 calc R . . . .
C26 C 0.1791(4) 0.9085(3) 0.9942(3) 0.0710(10) Uani 1 1 d . . . . .
H26A H 0.239129 0.955804 1.052855 0.085 Uiso 1 1 calc R . . . .
H26B H 0.102731 0.935905 0.973056 0.085 Uiso 1 1 calc R . . . .
C27 C 0.1355(3) 0.7986(3) 1.0213(2) 0.0604(8) Uani 1 1 d . . . . .
H27A H 0.087664 0.748569 0.961321 0.072 Uiso 1 1 calc R . . . .
H27B H 0.213125 0.776287 1.052963 0.072 Uiso 1 1 calc R . . . .
C28 C 0.0501(4) 0.7899(4) 1.0880(3) 0.0789(11) Uani 1 1 d . . . . .
H28A H -0.032784 0.802904 1.053265 0.095 Uiso 1 1 calc R . . . .
H28B H 0.092835 0.845687 1.144557 0.095 Uiso 1 1 calc R . . . .
C29 C 0.0222(4) 0.6820(4) 1.1237(3) 0.0809(11) Uani 1 1 d . . . . .
H29A H -0.015332 0.625805 1.068278 0.121 Uiso 1 1 calc GR . . . .
H29B H -0.038562 0.679941 1.160927 0.121 Uiso 1 1 calc GR . . . .
H29C H 0.102652 0.671911 1.164477 0.121 Uiso 1 1 calc GR . . . .
C30 C 0.7186(3) 0.4903(2) 0.9290(2) 0.0454(6) Uani 1 1 d . . . . .
H30A H 0.714703 0.547403 0.974910 0.054 Uiso 1 1 calc R . . . .
H30B H 0.761057 0.442886 0.967211 0.054 Uiso 1 1 calc R . . . .
C31 C 0.5793(3) 0.4275(2) 0.8710(2) 0.0492(6) Uani 1 1 d . . . . .
H31A H 0.530200 0.477326 0.844644 0.059 Uiso 1 1 calc R . . . .
H31B H 0.581871 0.380662 0.816046 0.059 Uiso 1 1 calc R . . . .
C32 C 0.5083(3) 0.3605(3) 0.9320(2) 0.0555(7) Uani 1 1 d . . . . .
H32A H 0.551717 0.305030 0.950966 0.067 Uiso 1 1 calc R . . . .
H32B H 0.517638 0.406151 0.991708 0.067 Uiso 1 1 calc R . . . .
C33 C 0.3634(3) 0.3073(3) 0.8828(3) 0.0652(8) Uani 1 1 d . . . . .
H33A H 0.328859 0.267484 0.928788 0.078 Uiso 1 1 calc R . . . .
H33B H 0.318693 0.363192 0.869479 0.078 Uiso 1 1 calc R . . . .
C34 C 0.3293(3) 0.2325(3) 0.7887(3) 0.0666(9) Uani 1 1 d . . . . .
H34A H 0.367511 0.173090 0.802662 0.080 Uiso 1 1 calc R . . . .
H34B H 0.369276 0.270436 0.744163 0.080 Uiso 1 1 calc R . . . .
C35 C 0.1843(4) 0.1878(4) 0.7377(4) 0.1017(16) Uani 1 1 d . . . . .
H35A H 0.145537 0.247524 0.728166 0.122 Uiso 1 1 calc R . . . .
H35B H 0.145736 0.146340 0.781048 0.122 Uiso 1 1 calc R . . . .
C36 C 0.1444(4) 0.1155(3) 0.6365(3) 0.0826(12) Uani 1 1 d . . . . .
H36A H 0.056955 0.115869 0.597620 0.099 Uiso 1 1 calc R . . . .
H36B H 0.205496 0.142438 0.600724 0.099 Uiso 1 1 calc R . . . .
C37 C 0.1468(7) 0.0065(5) 0.6542(5) 0.133(2) Uani 1 1 d . . . . .
H37A H 0.233977 0.006732 0.691905 0.200 Uiso 1 1 calc GR . . . .
H37B H 0.121661 -0.039455 0.592547 0.200 Uiso 1 1 calc GR . . . .
H37C H 0.086382 -0.019386 0.689867 0.200 Uiso 1 1 calc GR . . . .


_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
O1 N4 1.232(3) . ?
O2 N4 1.225(3) . ?
O3 N5 1.229(3) . ?
O4 N5 1.237(3) . ?
O5 N6 1.236(3) . ?
O6 N6 1.230(3) . ?
O7 N7 1.230(3) . ?
O8 N7 1.227(3) . ?
N1 H1 0.8600 . ?
N1 C2 1.421(3) . ?
N1 C10 1.360(3) . ?
N2 H2 0.8600 . ?
N2 C3 1.422(3) . ?
N2 C4 1.358(3) . ?
N3 H3 0.8600 . ?
N3 C6 1.354(3) . ?
N3 C18 1.431(3) 2_666 ?
N4 C7 1.440(3) . ?
N5 C9 1.440(3) . ?
N6 C11 1.430(3) . ?
N7 C13 1.446(3) . ?
N8 H8 0.8600 . ?
N8 C14 1.350(3) . ?
N8 C16 1.434(3) . ?
N9 H9 0.8600 . ?
N9 C21 1.375(3) . ?
N9 C22 1.446(3) . ?
N10 H10 0.8600 . ?
N10 C19 1.366(3) . ?
N10 C30 1.456(3) . ?
C1 H1A 0.9300 . ?
C1 C2 1.387(3) . ?
C1 C3 1.385(3) 2_666 ?
C2 C3 1.399(3) . ?
C3 C1 1.385(3) 2_666 ?
C4 C5 1.392(3) . ?
C4 C9 1.429(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.395(3) . ?
C6 C7 1.427(3) . ?
C7 C8 1.384(3) . ?
C8 H8A 0.9300 . ?
C8 C9 1.371(3) . ?
C10 C11 1.432(3) . ?
C10 C15 1.386(3) . ?
C11 C12 1.378(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(4) . ?
C13 C14 1.431(3) . ?
C14 C15 1.399(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(3) . ?
C16 C21 1.410(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(3) . ?
C18 N3 1.431(3) 2_666 ?
C18 C19 1.406(3) . ?
C19 C20 1.402(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.395(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.498(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.520(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.490(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.511(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.507(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.506(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.517(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.516(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.514(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.514(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.502(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.504(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.557(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.459(7) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

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
C2 N1 H1 119.6 . . ?
C10 N1 H1 119.6 . . ?
C10 N1 C2 120.90(19) . . ?
C3 N2 H2 119.7 . . ?
C4 N2 H2 119.7 . . ?
C4 N2 C3 120.63(18) . . ?
C6 N3 H3 118.6 . . ?
C6 N3 C18 122.82(19) . 2_666 ?
C18 N3 H3 118.6 2_666 . ?
O1 N4 C7 119.29(19) . . ?
O2 N4 O1 121.6(2) . . ?
O2 N4 C7 119.1(2) . . ?
O3 N5 O4 122.1(2) . . ?
O3 N5 C9 118.7(2) . . ?
O4 N5 C9 119.12(19) . . ?
O5 N6 C11 119.4(2) . . ?
O6 N6 O5 121.5(2) . . ?
O6 N6 C11 119.1(2) . . ?
O7 N7 C13 118.2(2) . . ?
O8 N7 O7 122.4(2) . . ?
O8 N7 C13 119.3(2) . . ?
C14 N8 H8 118.7 . . ?
C14 N8 C16 122.53(19) . . ?
C16 N8 H8 118.7 . . ?
C21 N9 H9 118.8 . . ?
C21 N9 C22 122.4(2) . . ?
C22 N9 H9 118.8 . . ?
C19 N10 H10 117.3 . . ?
C19 N10 C30 125.4(2) . . ?
C30 N10 H10 117.3 . . ?
C2 C1 H1A 119.6 . . ?
C3 C1 H1A 119.6 2_666 . ?
C3 C1 C2 120.7(2) 2_666 . ?
C1 C2 N1 119.5(2) . . ?
C1 C2 C3 119.9(2) . . ?
C3 C2 N1 120.6(2) . . ?
C1 C3 N2 120.5(2) 2_666 . ?
C1 C3 C2 119.4(2) 2_666 . ?
C2 C3 N2 120.1(2) . . ?
N2 C4 C5 119.98(19) . . ?
N2 C4 C9 123.4(2) . . ?
C5 C4 C9 116.6(2) . . ?
C4 C5 H5 117.8 . . ?
C4 C5 C6 124.3(2) . . ?
C6 C5 H5 117.8 . . ?
N3 C6 C5 119.71(19) . . ?
N3 C6 C7 123.6(2) . . ?
C5 C6 C7 116.7(2) . . ?
C6 C7 N4 122.3(2) . . ?
C8 C7 N4 117.3(2) . . ?
C8 C7 C6 120.3(2) . . ?
C7 C8 H8A 119.2 . . ?
C9 C8 C7 121.6(2) . . ?
C9 C8 H8A 119.2 . . ?
C4 C9 N5 122.4(2) . . ?
C8 C9 N5 117.1(2) . . ?
C8 C9 C4 120.5(2) . . ?
N1 C10 C11 122.4(2) . . ?
N1 C10 C15 120.3(2) . . ?
C15 C10 C11 117.3(2) . . ?
N6 C11 C10 122.9(2) . . ?
C12 C11 N6 117.4(2) . . ?
C12 C11 C10 119.7(2) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 121.9(2) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 N7 117.0(2) . . ?
C12 C13 C14 120.7(2) . . ?
C14 C13 N7 122.3(2) . . ?
N8 C14 C13 123.7(2) . . ?
N8 C14 C15 120.1(2) . . ?
C15 C14 C13 116.2(2) . . ?
C10 C15 C14 124.2(2) . . ?
C10 C15 H15 117.9 . . ?
C14 C15 H15 117.9 . . ?
C17 C16 N8 120.2(2) . . ?
C17 C16 C21 120.0(2) . . ?
C21 C16 N8 119.8(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(2) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 N3 120.4(2) . 2_666 ?
C17 C18 C19 119.9(2) . . ?
C19 C18 N3 119.7(2) . 2_666 ?
N10 C19 C18 119.1(2) . . ?
N10 C19 C20 122.6(2) . . ?
C20 C19 C18 118.3(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.1(2) . . ?
C21 C20 H20 119.0 . . ?
N9 C21 C16 119.9(2) . . ?
N9 C21 C20 121.8(2) . . ?
C20 C21 C16 118.3(2) . . ?
N9 C22 H22A 109.0 . . ?
N9 C22 H22B 109.0 . . ?
N9 C22 C23 113.1(2) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C22 C23 C24 112.3(2) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C23 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 C23 115.4(3) . . ?
C25 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C24 C25 H25A 108.2 . . ?
C24 C25 H25B 108.2 . . ?
C24 C25 C26 116.4(3) . . ?
H25A C25 H25B 107.3 . . ?
C26 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
C25 C26 H26A 108.3 . . ?
C25 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 C25 116.1(3) . . ?
C27 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
C26 C27 H27A 108.4 . . ?
C26 C27 H27B 108.4 . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 C26 115.6(3) . . ?
C28 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C27 C28 C29 114.0(3) . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N10 C30 H30A 108.5 . . ?
N10 C30 H30B 108.5 . . ?
N10 C30 C31 114.9(2) . . ?
H30A C30 H30B 107.5 . . ?
C31 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 C30 113.0(2) . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 H32A 108.3 . . ?
C31 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C33 C32 C31 115.9(3) . . ?
C33 C32 H32A 108.3 . . ?
C33 C32 H32B 108.3 . . ?
C32 C33 H33A 108.3 . . ?
C32 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 C32 116.1(3) . . ?
C34 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
C33 C34 C35 114.7(3) . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C34 C35 H35A 108.2 . . ?
C34 C35 H35B 108.2 . . ?
C34 C35 C36 116.4(3) . . ?
H35A C35 H35B 107.3 . . ?
C36 C35 H35A 108.2 . . ?
C36 C35 H35B 108.2 . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 C35 108.3(5) . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
O1 N4 C7 C6 -11.2(3) . . . . ?
O1 N4 C7 C8 171.7(2) . . . . ?
O2 N4 C7 C6 169.1(2) . . . . ?
O2 N4 C7 C8 -8.1(3) . . . . ?
O3 N5 C9 C4 173.1(2) . . . . ?
O3 N5 C9 C8 -8.2(3) . . . . ?
O4 N5 C9 C4 -8.9(3) . . . . ?
O4 N5 C9 C8 169.8(2) . . . . ?
O5 N6 C11 C10 -1.4(3) . . . . ?
O5 N6 C11 C12 179.1(2) . . . . ?
O6 N6 C11 C10 177.5(2) . . . . ?
O6 N6 C11 C12 -2.0(3) . . . . ?
O7 N7 C13 C12 6.5(3) . . . . ?
O7 N7 C13 C14 -173.0(2) . . . . ?
O8 N7 C13 C12 -175.1(2) . . . . ?
O8 N7 C13 C14 5.5(3) . . . . ?
N1 C2 C3 N2 4.5(3) . . . . ?
N1 C2 C3 C1 -177.80(19) . . . 2_666 ?
N1 C10 C11 N6 3.0(3) . . . . ?
N1 C10 C11 C12 -177.5(2) . . . . ?
N1 C10 C15 C14 178.1(2) . . . . ?
N2 C4 C5 C6 178.5(2) . . . . ?
N2 C4 C9 N5 -0.2(3) . . . . ?
N2 C4 C9 C8 -178.9(2) . . . . ?
N3 C6 C7 N4 1.7(3) . . . . ?
N3 C6 C7 C8 178.7(2) . . . . ?
N3 C18 C19 N10 -1.2(3) 2_666 . . . ?
N3 C18 C19 C20 179.0(2) 2_666 . . . ?
N4 C7 C8 C9 176.7(2) . . . . ?
N6 C11 C12 C13 178.4(2) . . . . ?
N7 C13 C14 N8 2.6(3) . . . . ?
N7 C13 C14 C15 -179.3(2) . . . . ?
N8 C14 C15 C10 178.0(2) . . . . ?
N8 C16 C17 C18 -177.4(2) . . . . ?
N8 C16 C21 N9 0.0(3) . . . . ?
N8 C16 C21 C20 177.9(2) . . . . ?
N9 C22 C23 C24 -173.8(3) . . . . ?
N10 C19 C20 C21 -177.9(2) . . . . ?
N10 C30 C31 C32 167.6(2) . . . . ?
C1 C2 C3 N2 -177.48(19) . . . . ?
C1 C2 C3 C1 0.3(3) . . . 2_666 ?
C2 N1 C10 C11 176.1(2) . . . . ?
C2 N1 C10 C15 -3.5(3) . . . . ?
C3 N2 C4 C5 0.2(3) . . . . ?
C3 N2 C4 C9 179.2(2) . . . . ?
C3 C1 C2 N1 177.82(19) 2_666 . . . ?
C3 C1 C2 C3 -0.3(4) 2_666 . . . ?
C4 N2 C3 C1 -97.8(3) . . . 2_666 ?
C4 N2 C3 C2 79.9(3) . . . . ?
C4 C5 C6 N3 -178.3(2) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C5 C4 C9 N5 178.8(2) . . . . ?
C5 C4 C9 C8 0.1(3) . . . . ?
C5 C6 C7 N4 -176.9(2) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C7 C8 C9 N5 -178.4(2) . . . . ?
C7 C8 C9 C4 0.4(3) . . . . ?
C9 C4 C5 C6 -0.6(3) . . . . ?
C10 N1 C2 C1 -89.8(3) . . . . ?
C10 N1 C2 C3 88.2(3) . . . . ?
C10 C11 C12 C13 -1.1(3) . . . . ?
C11 C10 C15 C14 -1.5(3) . . . . ?
C11 C12 C13 N7 179.88(19) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C12 C13 C14 N8 -176.9(2) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C13 C14 C15 C10 -0.2(3) . . . . ?
C14 N8 C16 C17 90.7(3) . . . . ?
C14 N8 C16 C21 -86.8(3) . . . . ?
C15 C10 C11 N6 -177.4(2) . . . . ?
C15 C10 C11 C12 2.1(3) . . . . ?
C16 N8 C14 C13 179.9(2) . . . . ?
C16 N8 C14 C15 1.8(3) . . . . ?
C16 C17 C18 N3 -180.0(2) . . . 2_666 ?
C16 C17 C18 C19 0.4(3) . . . . ?
C17 C16 C21 N9 -177.6(2) . . . . ?
C17 C16 C21 C20 0.3(3) . . . . ?
C17 C18 C19 N10 178.4(2) . . . . ?
C17 C18 C19 C20 -1.4(3) . . . . ?
C18 N3 C6 C5 5.3(3) 2_666 . . . ?
C18 N3 C6 C7 -173.3(2) 2_666 . . . ?
C18 C19 C20 C21 1.9(4) . . . . ?
C19 N10 C30 C31 77.9(4) . . . . ?
C19 C20 C21 N9 176.5(2) . . . . ?
C19 C20 C21 C16 -1.3(4) . . . . ?
C21 N9 C22 C23 177.9(2) . . . . ?
C21 C16 C17 C18 0.1(3) . . . . ?
C22 N9 C21 C16 -167.5(2) . . . . ?
C22 N9 C21 C20 14.7(4) . . . . ?
C22 C23 C24 C25 -172.1(3) . . . . ?
C23 C24 C25 C26 -176.3(3) . . . . ?
C24 C25 C26 C27 -49.3(5) . . . . ?
C25 C26 C27 C28 -170.4(3) . . . . ?
C26 C27 C28 C29 -172.8(3) . . . . ?
C30 N10 C19 C18 176.4(2) . . . . ?
C30 N10 C19 C20 -3.9(4) . . . . ?
C30 C31 C32 C33 172.2(3) . . . . ?
C31 C32 C33 C34 58.5(4) . . . . ?
C32 C33 C34 C35 -175.4(4) . . . . ?
C33 C34 C35 C36 176.3(4) . . . . ?
C34 C35 C36 C37 83.9(5) . . . . ?




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, Acetone'
