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

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

data_Domi_PP_1
_database_code_depnum_ccdc_archive 'CCDC 1478315'
_audit_update_record             
;
2016-05-05 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H90 F24 N10 O31.20'
_chemical_formula_iupac          ?
_chemical_formula_weight         2170.83

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.6125(14)
_cell_length_b                   9.4687(7)
_cell_length_c                   26.8611(18)
_cell_angle_alpha                90
_cell_angle_beta                 110.255(2)
_cell_angle_gamma                90
_cell_volume                     4918.4(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      3.4608
_cell_measurement_theta_max      55.0297
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.048
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2235

_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'INCOATEC I\mS micro--focus source'
_diffrn_source_type              ?

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            30421
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         55.00
_diffrn_reflns_theta_full        55.00
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28

_refine_special_details          
;
;

_reflns_number_total             6140
_reflns_number_gt                4624
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.1048
_refine_ls_wR_factor_gt          0.2816
_refine_ls_wR_factor_ref         0.3021
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.072
_refine_ls_number_reflns         6140
_refine_ls_number_parameters     827
_refine_ls_number_restraints     89
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1538P)²+9.1762P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00044(19)

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 V2013 (Bruker AXS Inc., 2013)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2013 (Bruker AXS Inc., 2013)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O3 -0.1269(3) 0.4192(6) 0.17592(19) 0.1035(16) Uani d . . . 1 . .
O O4 -0.2780(2) 0.5625(6) 0.15226(17) 0.0960(15) Uani d . . . 1 . .
N N1 0.1354(3) 0.3983(6) 0.3256(2) 0.0825(16) Uani d . . . 1 . .
H H1N 0.16 0.4194 0.3587 0.099 Uiso calc U . R 1 . .
C C1 0.0154(3) 0.3640(7) 0.3277(2) 0.0716(17) Uani d . . . 1 . .
C C2 -0.0430(4) 0.2561(8) 0.3136(3) 0.090(2) Uani d . . . 1 . .
H H2A -0.0782 0.2867 0.3282 0.135 Uiso calc U . R 1 . .
H H2B -0.0245 0.1641 0.3287 0.135 Uiso calc U . R 1 . .
H H2C -0.0638 0.2481 0.2749 0.135 Uiso calc U . R 1 . .
C C3 0.0780(4) 0.3020(8) 0.3159(3) 0.085(2) Uani d . . . 1 . .
H H3A 0.0943 0.2167 0.338 0.102 Uiso calc U . R 1 . .
H H3B 0.0625 0.2721 0.2782 0.102 Uiso calc U . R 1 . .
C C4 0.1525(3) 0.4561(8) 0.2873(2) 0.0776(18) Uani d . . . 1 . .
C C5 0.2045(3) 0.5479(8) 0.2857(2) 0.082(2) Uani d . . . 1 . .
C C6 0.1804(3) 0.5453(9) 0.2258(3) 0.087(2) Uani d . . . 1 . .
O O1 0.1971(2) 0.5972(6) 0.19143(18) 0.0982(16) Uani d . . . 1 . .
C C7 0.1234(3) 0.4484(8) 0.2284(2) 0.083(2) Uani d . . . 1 . .
O O2 0.0733(2) 0.3928(6) 0.19597(17) 0.0900(14) Uani d . . . 1 . .
N N2 0.2549(3) 0.6089(7) 0.32693(19) 0.0825(16) Uani d . . . 1 . .
H H2N 0.2548 0.5863 0.3587 0.099 Uiso calc U . R 1 . .
C C8 0.3069(3) 0.7023(8) 0.3261(2) 0.0788(19) Uani d . . . 1 . .
C C9 0.3494(3) 0.7553(8) 0.3753(2) 0.085(2) Uani d . . . 1 . .
H H9 0.3419 0.7273 0.4069 0.102 Uiso calc U . R 1 A 1
C C11 0.4117(3) 0.8955(10) 0.3317(3) 0.100(2) Uani d . . . 1 . .
H H11 0.4469 0.9622 0.3335 0.12 Uiso calc U . R 1 B 1
C C12 0.3692(3) 0.8436(9) 0.2835(3) 0.087(2) Uani d . . . 1 . .
C C13 0.3170(3) 0.7480(9) 0.2805(3) 0.088(2) Uani d . . . 1 . .
H H13 0.288 0.7139 0.2469 0.106 Uiso calc U . R 1 . .
C C10 0.4019(3) 0.8479(9) 0.3779(3) 0.092(2) Uani d . P D 0.7 C 1
C C14 0.4477(4) 0.908(2) 0.4307(3) 0.081(5) Uani d . P D 0.7 C 1
F F1 0.4119(4) 0.9293(11) 0.4629(3) 0.110(3) Uani d . P D 0.7 C 1
F F2 0.4951(5) 0.8217(12) 0.4543(4) 0.165(5) Uani d U P D 0.7 C 1
F F3 0.4766(6) 1.0317(12) 0.4277(3) 0.184(5) Uani d . P D 0.7 C 1
C C10B 0.4019(3) 0.8479(9) 0.3779(3) 0.092(2) Uani d . P D 0.3 C 2
C C14B 0.4491(13) 0.873(3) 0.4351(8) 0.20(5) Uiso d . P D 0.3 C 2
F F1B 0.4242(9) 0.9856(17) 0.4523(7) 0.086(6) Uiso d . P D 0.3 C 2
F F2B 0.4625(10) 0.774(2) 0.4689(7) 0.115(6) Uiso d U P D 0.3 C 2
F F3B 0.5086(9) 0.922(2) 0.4337(7) 0.105(5) Uiso d . P D 0.3 C 2
C C15 0.3786(4) 0.8874(11) 0.2337(3) 0.102(2) Uani d . . . 1 . .
F F5 0.4219(2) 0.9966(6) 0.23957(17) 0.1135(15) Uani d . . . 1 . .
F F4 0.3187(2) 0.9283(7) 0.19606(18) 0.1307(18) Uani d . . . 1 . .
F F6 0.4041(3) 0.7867(7) 0.2122(2) 0.144(2) Uani d . . . 1 . .
C C16 -0.0087(3) 0.4947(8) 0.2923(2) 0.0780(18) Uani d . . . 1 . .
H H16A 0.028 0.5676 0.3035 0.094 Uiso calc U . R 1 . .
H H16B -0.0154 0.4685 0.2552 0.094 Uiso calc U . R 1 . .
N N3 -0.0729(2) 0.5544(6) 0.29447(18) 0.0754(15) Uani d . . . 1 . .
H H3 -0.0722 0.595 0.3241 0.09 Uiso calc U . R 1 . .
C C17 -0.1325(3) 0.5509(7) 0.2540(2) 0.0750(18) Uani d . . . 1 . .
C C18 -0.1980(3) 0.6090(8) 0.2451(2) 0.0768(18) Uani d . . . 1 . .
C C19 -0.2246(3) 0.5570(8) 0.1898(3) 0.0820(19) Uani d . . . 1 . .
C C20 -0.1545(4) 0.4917(8) 0.2000(3) 0.0824(19) Uani d . . . 1 . .
N N4 -0.2203(2) 0.6822(7) 0.27881(19) 0.0846(17) Uani d . . . 1 . .
H H4 -0.1906 0.6912 0.3113 0.102 Uiso calc U . R 1 . .
C C21 -0.2845(3) 0.7458(9) 0.2688(3) 0.085(2) Uani d . . . 1 . .
C C22 -0.3017(3) 0.7860(9) 0.3128(3) 0.094(2) Uani d . . . 1 . .
H H22 -0.2699 0.7686 0.3475 0.113 Uiso calc U . R 1 D 1
C C23 -0.3633(4) 0.8498(10) 0.3067(3) 0.101(2) Uani d . P D 0.8 E 1
C C27 -0.3866(6) 0.872(2) 0.3540(4) 0.092(3) Uani d . P D 0.8 E 1
F F7 -0.3337(3) 0.8617(9) 0.40002(19) 0.124(2) Uani d U P D 0.8 E 1
F F8 -0.4345(4) 0.7753(9) 0.3570(3) 0.125(2) Uani d . P D 0.8 E 1
F F9 -0.4163(4) 0.9954(10) 0.3528(3) 0.121(2) Uani d U P D 0.8 E 1
C C23B -0.3633(4) 0.8498(10) 0.3067(3) 0.101(2) Uani d . P D 0.2 E 2
C C27B -0.3753(19) 0.930(3) 0.3514(10) 0.10(3) Uiso d . P D 0.2 E 2
F F7B -0.3953(19) 0.822(3) 0.3762(13) 0.124(9) Uiso d U P D 0.2 E 2
F F8B -0.4275(18) 1.026(3) 0.3328(14) 0.129(10) Uiso d U P D 0.2 E 2
F F9B -0.3234(14) 0.988(3) 0.3887(11) 0.145(10) Uiso d . P D 0.2 E 2
C C24 -0.4099(4) 0.8796(10) 0.2574(4) 0.111(3) Uani d . . . 1 . .
H H24 -0.4526 0.9249 0.2535 0.133 Uiso calc U . R 1 E 1
C C25 -0.3929(3) 0.8414(9) 0.2127(3) 0.095(2) Uani d . . . 1 . .
C C26 -0.3312(3) 0.7736(9) 0.2180(3) 0.091(2) Uani d . . . 1 . .
H H26 -0.3208 0.7466 0.1876 0.109 Uiso calc U . R 1 . .
C C28 -0.4440(4) 0.8668(12) 0.1578(4) 0.108(3) Uani d . P D 0.8 F 1
F F10 -0.4923(4) 0.7726(8) 0.1434(2) 0.123(2) Uani d . P D 0.8 F 1
F F11 -0.4133(3) 0.8794(14) 0.1229(3) 0.166(4) Uani d . P D 0.8 F 1
F F12 -0.4763(5) 0.9932(9) 0.1569(3) 0.166(3) Uani d . P D 0.8 F 1
C C28B -0.4440(4) 0.8668(12) 0.1578(4) 0.108(3) Uani d . P D 0.2 F 2
F F10B -0.4519(14) 0.748(2) 0.1269(9) 0.105(7) Uiso d . P D 0.2 F 2
F F11B -0.4356(15) 0.964(2) 0.1282(9) 0.097(8) Uiso d . P D 0.2 F 2
F F12B -0.5092(11) 0.883(4) 0.1581(13) 0.141(10) Uiso d . P D 0.2 F 2
C C29 0.0355(3) 0.4184(8) 0.3861(2) 0.0715(16) Uani d . . . 1 . .
O O5 0.0300(2) 0.5444(6) 0.39318(16) 0.0813(13) Uani d . . . 1 . .
N N5 0.0573(3) 0.3300(7) 0.42796(19) 0.099(2) Uani d . . D 1 . .
C C30 0.0769(7) 0.1710(11) 0.4250(4) 0.090(3) Uani d . P D 0.7 G 1
H H30A 0.048 0.1128 0.4397 0.108 Uiso calc U P R 0.7 G 1
H H30B 0.0646 0.1451 0.3871 0.108 Uiso calc U P R 0.7 G 1
C C31 0.1535(7) 0.1309(17) 0.4541(5) 0.086(4) Uani d . P D 0.7 G 1
H H31A 0.1657 0.146 0.4927 0.103 Uiso calc U P R 0.7 G 1
H H31B 0.1606 0.0297 0.4481 0.103 Uiso calc U P R 0.7 G 1
O O6 0.1960(4) 0.2136(8) 0.4351(2) 0.084(2) Uani d . P D 0.7 G 1
C C32 0.2650(8) 0.1561(12) 0.4564(4) 0.089(4) Uani d . P D 0.7 G 1
H H32A 0.2684 0.0668 0.4383 0.107 Uiso calc U P R 0.7 G 1
H H32B 0.278 0.1375 0.4949 0.107 Uiso calc U P R 0.7 G 1
C C33 0.3108(7) 0.2663(12) 0.4465(4) 0.177(5) Uani d . P D 0.7 G 1
H H33A 0.3554 0.2236 0.4483 0.213 Uiso calc U P R 0.7 G 1
H H33B 0.2887 0.3069 0.4106 0.213 Uiso calc U P R 0.7 G 1
O O7 0.3222(4) 0.3710(8) 0.4841(2) 0.096(3) Uani d . P D 0.7 G 1
C C34 0.3879(5) 0.4452(14) 0.4888(4) 0.086(3) Uani d . P D 0.7 G 1
H H34A 0.3861 0.4818 0.4538 0.103 Uiso calc U P R 0.7 G 1
H H34B 0.4277 0.38 0.5023 0.103 Uiso calc U P R 0.7 G 1
C C35 0.3945(11) 0.565(2) 0.5271(7) 0.139(10) Uani d . P D 0.7 G 1
H H35A 0.3953 0.527 0.5616 0.166 Uiso calc U P R 0.7 G 1
H H35B 0.4383 0.6162 0.5328 0.166 Uiso calc U P R 0.7 G 1
O O8 0.3392(3) 0.6551(8) 0.5066(2) 0.087(2) Uani d . P D 0.7 G 1
C C36 0.3391(7) 0.7661(14) 0.5421(5) 0.102(4) Uani d . P D 0.7 G 1
H H36A 0.37 0.8423 0.5385 0.123 Uiso calc U P R 0.7 G 1
H H36B 0.3581 0.7299 0.579 0.123 Uiso calc U P R 0.7 G 1
C C37 0.2700(8) 0.8258(15) 0.5331(7) 0.135(5) Uani d . P D 0.7 G 1
H H37A 0.2747 0.8974 0.561 0.162 Uiso calc U P R 0.7 G 1
H H37B 0.2555 0.8765 0.4988 0.162 Uiso calc U P R 0.7 G 1
O O9 0.2197(5) 0.7405(9) 0.5324(3) 0.098(2) Uani d . P D 0.7 G 1
C C38 0.2212(6) 0.6958(17) 0.5824(4) 0.108(4) Uani d . P D 0.7 G 1
H H38A 0.27 0.6778 0.6044 0.129 Uiso calc U P R 0.7 G 1
H H38B 0.2048 0.775 0.599 0.129 Uiso calc U P R 0.7 G 1
C C39 0.1852(15) 0.583(3) 0.5848(6) 0.245(16) Uani d . P D 0.7 G 1
H H39A 0.219 0.5326 0.6149 0.294 Uiso calc U P R 0.7 G 1
H H39B 0.1519 0.6245 0.5998 0.294 Uiso calc U P R 0.7 G 1
O O10 0.1501(6) 0.4804(12) 0.5587(3) 0.139(4) Uani d . P D 0.7 G 1
C C40 0.1399(9) 0.458(2) 0.5035(4) 0.104(5) Uani d . P D 0.7 G 1
H H40A 0.1787 0.4024 0.4997 0.125 Uiso calc U P R 0.7 G 1
H H40B 0.1368 0.5489 0.4849 0.125 Uiso calc U P R 0.7 G 1
C C41 0.0737(8) 0.3779(16) 0.4815(4) 0.098(4) Uani d . P D 0.7 G 1
H H41A 0.0758 0.2949 0.5044 0.118 Uiso calc U P R 0.7 G 1
H H41B 0.0356 0.4391 0.4832 0.118 Uiso calc U P R 0.7 G 1
C C30B 0.0431(13) 0.185(2) 0.4349(12) 0.101(11) Uiso d . P D 0.3 G 2
H H30C 0.0255 0.1332 0.4008 0.121 Uiso calc U P R 0.3 G 2
H H30D 0.0107 0.1735 0.4546 0.121 Uiso calc U P R 0.3 G 2
C C31B 0.1166(13) 0.142(3) 0.4680(11) 0.100(9) Uiso d . P D 0.3 G 2
H H31C 0.1284 0.1841 0.5037 0.12 Uiso calc U P R 0.3 G 2
H H31D 0.1179 0.0377 0.4724 0.12 Uiso calc U P R 0.3 G 2
O O6B 0.1672(13) 0.180(4) 0.4470(12) 0.100(13) Uiso d . P D 0.3 G 2
C C32B 0.2322(13) 0.143(4) 0.4854(12) 0.130(10) Uiso d . P D 0.3 G 2
H H32C 0.2291 0.0455 0.498 0.156 Uiso calc U P R 0.3 G 2
H H32D 0.2423 0.2069 0.5163 0.156 Uiso calc U P R 0.3 G 2
C C33B 0.2892(19) 0.150(3) 0.465(2) 0.17(3) Uiso d . P D 0.3 G 2
H H33C 0.3303 0.1123 0.4932 0.203 Uiso calc U P R 0.3 G 2
H H33D 0.2779 0.0802 0.4354 0.203 Uiso calc U P R 0.3 G 2
O O7B 0.3108(7) 0.2663(12) 0.4465(4) 0.177(5) Uani d . P D 0.3 G 2
C C34B 0.358(2) 0.355(4) 0.4898(15) 0.16(2) Uiso d . P D 0.3 G 2
H H34C 0.3537 0.3236 0.5235 0.191 Uiso calc U P R 0.3 G 2
H H34D 0.4063 0.3321 0.492 0.191 Uiso calc U P R 0.3 G 2
C C35B 0.3517(17) 0.509(3) 0.4875(11) 0.102(8) Uiso d . P D 0.3 G 2
H H35C 0.368 0.545 0.4592 0.122 Uiso calc U P R 0.3 G 2
H H35D 0.3022 0.5339 0.4775 0.122 Uiso calc U P R 0.3 G 2
O O8B 0.387(2) 0.576(5) 0.5331(17) 0.22(3) Uiso d . P D 0.3 G 2
C C36B 0.362(3) 0.716(4) 0.534(2) 0.20(3) Uiso d . P D 0.3 G 2
H H36C 0.3337 0.744 0.497 0.24 Uiso calc U P R 0.3 G 2
H H36D 0.4019 0.7818 0.5461 0.24 Uiso calc U P R 0.3 G 2
C C37B 0.320(2) 0.728(6) 0.569(2) 0.23(3) Uiso d . P D 0.3 G 2
H H37C 0.3492 0.7049 0.6055 0.273 Uiso calc U P R 0.3 G 2
H H37D 0.3034 0.8261 0.5678 0.273 Uiso calc U P R 0.3 G 2
O O9B 0.2657(14) 0.639(3) 0.5523(11) 0.147(8) Uiso d . P D 0.3 G 2
C C38B 0.211(2) 0.729(4) 0.554(3) 0.15(5) Uiso d . P D 0.2 G 2
H H38C 0.2314 0.8091 0.5782 0.184 Uiso calc U P R 0.3 G 2
H H38D 0.1877 0.7689 0.5181 0.184 Uiso calc U P R 0.3 G 2
C C39B 0.165(2) 0.667(6) 0.570(2) 0.14(2) Uiso d . P D 0.2 G 2
H H39C 0.1924 0.6251 0.6044 0.17 Uiso calc U P R 0.3 G 2
H H39D 0.1394 0.7468 0.5784 0.17 Uiso calc U P R 0.3 G 2
O O10B 0.1178(7) 0.5760(17) 0.5496(5) 0.064(4) Uiso d . P D 0.3 G 2
C C40B 0.1208(14) 0.502(4) 0.5029(11) 0.082(12) Uiso d . P D 0.3 G 2
H H40C 0.1581 0.431 0.5133 0.098 Uiso calc U P R 0.3 G 2
H H40D 0.13 0.57 0.4781 0.098 Uiso calc U P R 0.3 G 2
C C41B 0.0525(13) 0.433(3) 0.4774(11) 0.078(10) Uiso d . P D 0.3 G 2
H H41C 0.0161 0.5052 0.4632 0.093 Uiso calc U P R 0.3 G 2
H H41D 0.0407 0.3752 0.5038 0.093 Uiso calc U P R 0.3 G 2
C C38C 0.172(3) 0.786(5) 0.565(2) 0.050(12) Uiso d . P . 0.1 H 3
C C39C 0.112(2) 0.699(5) 0.5448(16) 0.034(9) Uiso d . P . 0.1 H 3
O O1S 0.2195(2) 0.5520(6) 0.41527(16) 0.0909(15) Uani d . . D 1 . .
H H1S1 0.202(3) 0.641(5) 0.427(3) 0.10(2) Uiso d . . D 1 . .
H H1S2 0.260(3) 0.519(8) 0.445(2) 0.16(4) Uiso d . . D 1 . .
O O2S 0.1216(3) 0.3139(8) 0.62187(18) 0.1073(19) Uani d . . D 1 . .
H H2S1 0.122(4) 0.407(4) 0.606(3) 0.12(3) Uiso d . . D 1 . .
H H2S2 0.077(4) 0.266(10) 0.603(4) 0.24(7) Uiso d . . D 1 . .
O O3SB 0.1231(7) 0.7597(14) 0.4097(4) 0.089(4) Uani d . P . 0.5 I 1
O O3SA 0.1628(8) 0.803(2) 0.4215(7) 0.118(5) Uani d . P . 0.5 J 2
O O4SA 0.1405(13) 0.025(2) 0.5916(5) 0.152(7) Uani d U P . 0.4 K 3
O O4SB 0.0967(16) 0.012(3) 0.5952(11) 0.086(8) Uiso d . P . 0.2 L 4
O O5S 0.0496(6) 0.0953(13) 0.5823(4) 0.110(3) Uani d . P . 0.5 M 5
O O6S -0.0234(6) 0.1643(12) 0.5849(5) 0.111(3) Uani d . P . 0.5 N 6
O O7SA 0.0773(5) 0.8681(11) 0.5022(4) 0.142(3) Uani d . P . 0.7 O 7
O O7SB 0.0467(11) 0.832(2) 0.5298(9) 0.123(6) Uiso d . P . 0.3 P 8


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O3 C20 . 1.212(8) ?
O4 C19 . 1.209(7) ?
N1 C4 . 1.318(9) ?
N1 C3 . 1.443(9) ?
N1 H1N . 0.88 ?
C1 C2 . 1.523(9) ?
C1 C16 . 1.534(9) ?
C1 C3 . 1.548(9) ?
C1 C29 . 1.564(8) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.392(10) ?
C4 C7 . 1.486(9) ?
C5 N2 . 1.358(8) ?
C5 C6 . 1.512(9) ?
C6 O1 . 1.196(9) ?
C6 C7 . 1.513(11) ?
C7 O2 . 1.217(8) ?
N2 C8 . 1.396(9) ?
N2 H2N . 0.88 ?
C8 C13 . 1.381(10) ?
C8 C9 . 1.400(9) ?
C9 C10B . 1.377(11) ?
C9 C10 . 1.377(11) ?
C9 H9 . 0.95 ?
C11 C12 . 1.378(10) ?
C11 C10B . 1.398(11) ?
C11 C10 . 1.398(11) ?
C11 H11 . 0.95 ?
C12 C13 . 1.387(10) ?
C12 C15 . 1.477(11) ?
C13 H13 . 0.95 ?
C10 C14 . 1.517(11) ?
C14 F2 . 1.264(17) ?
C14 F3 . 1.327(18) ?
C14 F1 . 1.332(10) ?
C10B C14B . 1.52(2) ?
C14B F2B . 1.26(2) ?
C14B F3B . 1.32(3) ?
C14B F1B . 1.34(2) ?
C15 F6 . 1.315(9) ?
C15 F5 . 1.338(10) ?
C15 F4 . 1.354(9) ?
C16 N3 . 1.459(8) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
N3 C17 . 1.329(8) ?
N3 H3 . 0.88 ?
C17 C18 . 1.400(9) ?
C17 C20 . 1.474(9) ?
C18 N4 . 1.340(8) ?
C18 C19 . 1.479(9) ?
C19 C20 . 1.507(10) ?
N4 C21 . 1.394(8) ?
N4 H4 . 0.88 ?
C21 C26 . 1.394(9) ?
C21 C22 . 1.399(10) ?
C22 C23B . 1.363(10) ?
C22 C23 . 1.363(10) ?
C22 H22 . 0.95 ?
C23 C24 . 1.368(11) ?
C23 C27 . 1.521(12) ?
C27 F9 . 1.313(16) ?
C27 F7 . 1.339(11) ?
C27 F8 . 1.372(19) ?
C23B C24 . 1.368(11) ?
C23B C27B . 1.51(2) ?
C27B F9B . 1.31(2) ?
C27B F7B . 1.36(2) ?
C27B F8B . 1.37(3) ?
C24 C25 . 1.409(11) ?
C24 H24 . 0.95 ?
C25 C26 . 1.388(10) ?
C25 C28B . 1.507(11) ?
C25 C28 . 1.507(11) ?
C26 H26 . 0.95 ?
C28 F10 . 1.292(11) ?
C28 F11 . 1.306(10) ?
C28 F12 . 1.366(11) ?
C28B F11B . 1.264(17) ?
C28B F12B . 1.354(19) ?
C28B F10B . 1.370(18) ?
C29 O5 . 1.219(8) ?
C29 N5 . 1.348(8) ?
N5 C30B . 1.431(17) ?
N5 C41 . 1.432(11) ?
N5 C30 . 1.568(13) ?
N5 C41B . 1.68(3) ?
C30 C31 . 1.548(16) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 O6 . 1.40(2) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
O6 C32 . 1.444(17) ?
C32 C33 . 1.49(2) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 O7 . 1.376(11) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
O7 C34 . 1.492(15) ?
C34 C35 . 1.50(2) ?
C34 H34A . 0.99 ?
C34 H34B . 0.99 ?
C35 O8 . 1.379(19) ?
C35 H35A . 0.99 ?
C35 H35B . 0.99 ?
O8 C36 . 1.420(15) ?
C36 C37 . 1.47(2) ?
C36 H36A . 0.99 ?
C36 H36B . 0.99 ?
C37 O9 . 1.309(15) ?
C37 H37A . 0.99 ?
C37 H37B . 0.99 ?
O9 C38 . 1.397(19) ?
C38 C39 . 1.312(19) ?
C38 H38A . 0.99 ?
C38 H38B . 0.99 ?
C39 O10 . 1.270(17) ?
C39 H39A . 0.99 ?
C39 H39B . 0.99 ?
O10 C40 . 1.438(11) ?
C40 C41 . 1.492(14) ?
C40 H40A . 0.99 ?
C40 H40B . 0.99 ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
C30B C31B . 1.52(2) ?
C30B H30C . 0.99 ?
C30B H30D . 0.99 ?
C31B O6B . 1.40(3) ?
C31B H31C . 0.99 ?
C31B H31D . 0.99 ?
O6B C32B . 1.42(2) ?
C32B C33B . 1.47(3) ?
C32B H32C . 0.99 ?
C32B H32D . 0.99 ?
C33B O7B . 1.34(2) ?
C33B H33C . 0.99 ?
C33B H33D . 0.99 ?
O7B C34B . 1.49(2) ?
C34B C35B . 1.47(3) ?
C34B H34C . 0.99 ?
C34B H34D . 0.99 ?
C35B O8B . 1.34(2) ?
C35B H35C . 0.99 ?
C35B H35D . 0.99 ?
O8B C36B . 1.42(3) ?
C36B C37B . 1.49(3) ?
C36B H36C . 0.99 ?
C36B H36D . 0.99 ?
C37B O9B . 1.35(2) ?
C37B H37C . 0.99 ?
C37B H37D . 0.99 ?
O9B C38B . 1.43(3) ?
C38B C39B . 1.31(3) ?
C38B H38C . 0.99 ?
C38B H38D . 0.99 ?
C39B O10B . 1.27(2) ?
C39B H39C . 0.99 ?
C39B H39D . 0.99 ?
O10B C40B . 1.453(18) ?
C40B C41B . 1.49(2) ?
C40B H40C . 0.99 ?
C40B H40D . 0.99 ?
C41B H41C . 0.99 ?
C41B H41D . 0.99 ?
C38C C39C . 1.43(7) ?
O1S H1S1 . 1.00(2) ?
O1S H1S2 . 0.98(2) ?
O2S H2S1 . 0.98(2) ?
O2S H2S2 . 0.99(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 N1 C3 . . 123.0(5) ?
C4 N1 H1N . . 118.5 ?
C3 N1 H1N . . 118.5 ?
C2 C1 C16 . . 109.2(5) ?
C2 C1 C3 . . 109.8(6) ?
C16 C1 C3 . . 107.1(5) ?
C2 C1 C29 . . 112.4(5) ?
C16 C1 C29 . . 105.8(5) ?
C3 C1 C29 . . 112.4(5) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
N1 C3 C1 . . 114.3(6) ?
N1 C3 H3A . . 108.7 ?
C1 C3 H3A . . 108.7 ?
N1 C3 H3B . . 108.7 ?
C1 C3 H3B . . 108.7 ?
H3A C3 H3B . . 107.6 ?
N1 C4 C5 . . 134.5(6) ?
N1 C4 C7 . . 133.8(7) ?
C5 C4 C7 . . 91.7(6) ?
N2 C5 C4 . . 128.4(6) ?
N2 C5 C6 . . 138.7(7) ?
C4 C5 C6 . . 92.9(6) ?
O1 C6 C5 . . 137.6(7) ?
O1 C6 C7 . . 136.2(6) ?
C5 C6 C7 . . 86.2(6) ?
O2 C7 C4 . . 135.5(7) ?
O2 C7 C6 . . 135.2(6) ?
C4 C7 C6 . . 89.2(6) ?
C5 N2 C8 . . 129.2(6) ?
C5 N2 H2N . . 115.4 ?
C8 N2 H2N . . 115.4 ?
C13 C8 N2 . . 124.3(6) ?
C13 C8 C9 . . 119.2(7) ?
N2 C8 C9 . . 116.4(6) ?
C10B C9 C8 . . 120.0(7) ?
C10 C9 C8 . . 120.0(7) ?
C10 C9 H9 . . 120.0 ?
C8 C9 H9 . . 120.0 ?
C12 C11 C10B . . 118.6(8) ?
C12 C11 C10 . . 118.6(8) ?
C12 C11 H11 . . 120.7 ?
C10 C11 H11 . . 120.7 ?
C11 C12 C13 . . 121.0(7) ?
C11 C12 C15 . . 120.7(8) ?
C13 C12 C15 . . 118.2(6) ?
C8 C13 C12 . . 120.3(6) ?
C8 C13 H13 . . 119.9 ?
C12 C13 H13 . . 119.9 ?
C9 C10 C11 . . 120.8(6) ?
C9 C10 C14 . . 120.8(8) ?
C11 C10 C14 . . 118.3(9) ?
F2 C14 F3 . . 108.4(10) ?
F2 C14 F1 . . 106.1(12) ?
F3 C14 F1 . . 105.6(14) ?
F2 C14 C10 . . 110.3(12) ?
F3 C14 C10 . . 115.0(11) ?
F1 C14 C10 . . 110.9(7) ?
C9 C10B C11 . . 120.8(6) ?
C9 C10B C14B . . 111.4(13) ?
C11 C10B C14B . . 127.3(13) ?
F2B C14B F3B . . 108.(2) ?
F2B C14B F1B . . 111.(2) ?
F3B C14B F1B . . 102.(2) ?
F2B C14B C10B . . 121.(2) ?
F3B C14B C10B . . 107.4(18) ?
F1B C14B C10B . . 106.5(17) ?
F6 C15 F5 . . 105.2(7) ?
F6 C15 F4 . . 106.2(7) ?
F5 C15 F4 . . 105.4(7) ?
F6 C15 C12 . . 113.1(8) ?
F5 C15 C12 . . 113.6(7) ?
F4 C15 C12 . . 112.6(6) ?
N3 C16 C1 . . 113.1(5) ?
N3 C16 H16A . . 109.0 ?
C1 C16 H16A . . 109.0 ?
N3 C16 H16B . . 109.0 ?
C1 C16 H16B . . 109.0 ?
H16A C16 H16B . . 107.8 ?
C17 N3 C16 . . 123.5(5) ?
C17 N3 H3 . . 118.3 ?
C16 N3 H3 . . 118.3 ?
N3 C17 C18 . . 133.9(6) ?
N3 C17 C20 . . 134.2(6) ?
C18 C17 C20 . . 91.8(5) ?
N4 C18 C17 . . 128.6(6) ?
N4 C18 C19 . . 139.1(6) ?
C17 C18 C19 . . 92.3(5) ?
O4 C19 C18 . . 137.5(7) ?
O4 C19 C20 . . 135.0(7) ?
C18 C19 C20 . . 87.5(5) ?
O3 C20 C17 . . 134.4(7) ?
O3 C20 C19 . . 137.3(6) ?
C17 C20 C19 . . 88.4(6) ?
C18 N4 C21 . . 128.1(5) ?
C18 N4 H4 . . 115.9 ?
C21 N4 H4 . . 115.9 ?
N4 C21 C26 . . 123.9(6) ?
N4 C21 C22 . . 117.1(6) ?
C26 C21 C22 . . 118.9(6) ?
C23B C22 C21 . . 121.1(6) ?
C23 C22 C21 . . 121.1(6) ?
C23 C22 H22 . . 119.5 ?
C21 C22 H22 . . 119.5 ?
C22 C23 C24 . . 121.4(8) ?
C22 C23 C27 . . 120.7(7) ?
C24 C23 C27 . . 117.4(7) ?
F9 C27 F7 . . 108.2(11) ?
F9 C27 F8 . . 104.8(9) ?
F7 C27 F8 . . 105.6(13) ?
F9 C27 C23 . . 112.6(13) ?
F7 C27 C23 . . 111.7(8) ?
F8 C27 C23 . . 113.4(10) ?
C22 C23B C24 . . 121.4(8) ?
C22 C23B C27B . . 121.9(15) ?
C24 C23B C27B . . 114.3(14) ?
F9B C27B F7B . . 104.(2) ?
F9B C27B F8B . . 109.(2) ?
F7B C27B F8B . . 110.(3) ?
F9B C27B C23B . . 120.(3) ?
F7B C27B C23B . . 100.(2) ?
F8B C27B C23B . . 112.(2) ?
C23B C24 C25 . . 118.1(7) ?
C23 C24 C25 . . 118.1(7) ?
C23 C24 H24 . . 120.9 ?
C25 C24 H24 . . 120.9 ?
C26 C25 C24 . . 121.4(6) ?
C26 C25 C28B . . 118.7(7) ?
C24 C25 C28B . . 119.9(7) ?
C26 C25 C28 . . 118.7(7) ?
C24 C25 C28 . . 119.9(7) ?
C25 C26 C21 . . 119.0(7) ?
C25 C26 H26 . . 120.5 ?
C21 C26 H26 . . 120.5 ?
F10 C28 F11 . . 111.3(10) ?
F10 C28 F12 . . 106.3(8) ?
F11 C28 F12 . . 105.2(10) ?
F10 C28 C25 . . 112.8(8) ?
F11 C28 C25 . . 111.7(7) ?
F12 C28 C25 . . 109.2(8) ?
F11B C28B F12B . . 106.(2) ?
F11B C28B F10B . . 103.1(16) ?
F12B C28B F10B . . 101.(2) ?
F11B C28B C25 . . 122.0(14) ?
F12B C28B C25 . . 111.7(15) ?
F10B C28B C25 . . 111.0(12) ?
O5 C29 N5 . . 119.9(6) ?
O5 C29 C1 . . 118.2(5) ?
N5 C29 C1 . . 121.9(7) ?
C29 N5 C30B . . 133.0(12) ?
C29 N5 C41 . . 122.4(9) ?
C29 N5 C30 . . 124.8(6) ?
C41 N5 C30 . . 112.3(8) ?
C29 N5 C41B . . 101.9(12) ?
C30B N5 C41B . . 112.6(16) ?
C31 C30 N5 . . 116.5(9) ?
C31 C30 H30A . . 108.2 ?
N5 C30 H30A . . 108.2 ?
C31 C30 H30B . . 108.2 ?
N5 C30 H30B . . 108.2 ?
H30A C30 H30B . . 107.3 ?
O6 C31 C30 . . 109.7(9) ?
O6 C31 H31A . . 109.7 ?
C30 C31 H31A . . 109.7 ?
O6 C31 H31B . . 109.7 ?
C30 C31 H31B . . 109.7 ?
H31A C31 H31B . . 108.2 ?
C31 O6 C32 . . 107.5(8) ?
O6 C32 C33 . . 105.2(9) ?
O6 C32 H32A . . 110.7 ?
C33 C32 H32A . . 110.7 ?
O6 C32 H32B . . 110.7 ?
C33 C32 H32B . . 110.7 ?
H32A C32 H32B . . 108.8 ?
O7 C33 C32 . . 109.3(10) ?
O7 C33 H33A . . 109.8 ?
C32 C33 H33A . . 109.8 ?
O7 C33 H33B . . 109.8 ?
C32 C33 H33B . . 109.8 ?
H33A C33 H33B . . 108.3 ?
C33 O7 C34 . . 108.7(9) ?
O7 C34 C35 . . 106.0(13) ?
O7 C34 H34A . . 110.5 ?
C35 C34 H34A . . 110.5 ?
O7 C34 H34B . . 110.5 ?
C35 C34 H34B . . 110.5 ?
H34A C34 H34B . . 108.7 ?
O8 C35 C34 . . 109.2(8) ?
O8 C35 H35A . . 109.8 ?
C34 C35 H35A . . 109.8 ?
O8 C35 H35B . . 109.8 ?
C34 C35 H35B . . 109.8 ?
H35A C35 H35B . . 108.3 ?
C35 O8 C36 . . 112.7(9) ?
O8 C36 C37 . . 113.6(10) ?
O8 C36 H36A . . 108.8 ?
C37 C36 H36A . . 108.8 ?
O8 C36 H36B . . 108.8 ?
C37 C36 H36B . . 108.8 ?
H36A C36 H36B . . 107.7 ?
O9 C37 C36 . . 118.8(12) ?
O9 C37 H37A . . 107.6 ?
C36 C37 H37A . . 107.6 ?
O9 C37 H37B . . 107.6 ?
C36 C37 H37B . . 107.6 ?
H37A C37 H37B . . 107.1 ?
C37 O9 C38 . . 114.8(11) ?
C39 C38 O9 . . 118.0(11) ?
C39 C38 H38A . . 107.8 ?
O9 C38 H38A . . 107.8 ?
C39 C38 H38B . . 107.8 ?
O9 C38 H38B . . 107.8 ?
H38A C38 H38B . . 107.2 ?
O10 C39 C38 . . 145.0(13) ?
O10 C39 H39A . . 100.6 ?
C38 C39 H39A . . 100.6 ?
O10 C39 H39B . . 100.6 ?
C38 C39 H39B . . 100.6 ?
H39A C39 H39B . . 104.4 ?
C39 O10 C40 . . 122.4(11) ?
O10 C40 C41 . . 105.8(10) ?
O10 C40 H40A . . 110.6 ?
C41 C40 H40A . . 110.6 ?
O10 C40 H40B . . 110.6 ?
C41 C40 H40B . . 110.6 ?
H40A C40 H40B . . 108.7 ?
N5 C41 C40 . . 115.1(10) ?
N5 C41 H41A . . 108.5 ?
C40 C41 H41A . . 108.5 ?
N5 C41 H41B . . 108.5 ?
C40 C41 H41B . . 108.5 ?
H41A C41 H41B . . 107.5 ?
N5 C30B C31B . . 97.3(17) ?
N5 C30B H30C . . 112.3 ?
C31B C30B H30C . . 112.3 ?
N5 C30B H30D . . 112.3 ?
C31B C30B H30D . . 112.3 ?
H30C C30B H30D . . 109.9 ?
O6B C31B C30B . . 115.(2) ?
O6B C31B H31C . . 108.5 ?
C30B C31B H31C . . 108.5 ?
O6B C31B H31D . . 108.5 ?
C30B C31B H31D . . 108.5 ?
H31C C31B H31D . . 107.5 ?
C31B O6B C32B . . 107.(2) ?
O6B C32B C33B . . 113.(3) ?
O6B C32B H32C . . 109.0 ?
C33B C32B H32C . . 109.0 ?
O6B C32B H32D . . 109.0 ?
C33B C32B H32D . . 109.0 ?
H32C C32B H32D . . 107.8 ?
O7B C33B C32B . . 126.(3) ?
O7B C33B H33C . . 105.9 ?
C32B C33B H33C . . 105.9 ?
O7B C33B H33D . . 105.9 ?
C32B C33B H33D . . 105.9 ?
H33C C33B H33D . . 106.2 ?
C33B O7B C34B . . 113.(2) ?
C35B C34B O7B . . 120.(3) ?
C35B C34B H34C . . 107.3 ?
O7B C34B H34C . . 107.3 ?
C35B C34B H34D . . 107.3 ?
O7B C34B H34D . . 107.3 ?
H34C C34B H34D . . 106.9 ?
O8B C35B C34B . . 115.(3) ?
O8B C35B H35C . . 108.6 ?
C34B C35B H35C . . 108.6 ?
O8B C35B H35D . . 108.6 ?
C34B C35B H35D . . 108.6 ?
H35C C35B H35D . . 107.6 ?
C35B O8B C36B . . 111.(3) ?
O8B C36B C37B . . 111.(3) ?
O8B C36B H36C . . 109.4 ?
C37B C36B H36C . . 109.4 ?
O8B C36B H36D . . 109.4 ?
C37B C36B H36D . . 109.4 ?
H36C C36B H36D . . 108.0 ?
O9B C37B C36B . . 111.(3) ?
O9B C37B H37C . . 109.5 ?
C36B C37B H37C . . 109.5 ?
O9B C37B H37D . . 109.5 ?
C36B C37B H37D . . 109.5 ?
H37C C37B H37D . . 108.1 ?
C37B O9B C38B . . 101.(2) ?
C39B C38B O9B . . 114.(3) ?
C39B C38B H38C . . 108.7 ?
O9B C38B H38C . . 108.7 ?
C39B C38B H38D . . 108.7 ?
O9B C38B H38D . . 108.7 ?
H38C C38B H38D . . 107.6 ?
O10B C39B C38B . . 134.(4) ?
O10B C39B H39C . . 103.6 ?
C38B C39B H39C . . 103.6 ?
O10B C39B H39D . . 103.6 ?
C38B C39B H39D . . 103.6 ?
H39C C39B H39D . . 105.3 ?
C39B O10B C40B . . 116.(2) ?
O10B C40B C41B . . 107.2(18) ?
O10B C40B H40C . . 110.3 ?
C41B C40B H40C . . 110.3 ?
O10B C40B H40D . . 110.3 ?
C41B C40B H40D . . 110.3 ?
H40C C40B H40D . . 108.5 ?
C40B C41B N5 . . 108.5(18) ?
C40B C41B H41C . . 110.0 ?
N5 C41B H41C . . 110.0 ?
C40B C41B H41D . . 110.0 ?
N5 C41B H41D . . 110.0 ?
H41C C41B H41D . . 108.4 ?
H1S1 O1S H1S2 . . 108.(3) ?
H2S1 O2S H2S2 . . 109.(3) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C4 N1 C3 C1 . . . . -108.8(7) ?
C2 C1 C3 N1 . . . . 177.4(5) ?
C16 C1 C3 N1 . . . . 59.0(7) ?
C29 C1 C3 N1 . . . . -56.7(8) ?
C3 N1 C4 C5 . . . . -178.8(7) ?
C3 N1 C4 C7 . . . . 1.3(11) ?
N1 C4 C5 N2 . . . . -1.2(13) ?
C7 C4 C5 N2 . . . . 178.7(7) ?
N1 C4 C5 C6 . . . . 178.8(8) ?
C7 C4 C5 C6 . . . . -1.3(5) ?
N2 C5 C6 O1 . . . . -0.1(16) ?
C4 C5 C6 O1 . . . . 179.9(9) ?
N2 C5 C6 C7 . . . . -178.7(8) ?
C4 C5 C6 C7 . . . . 1.3(5) ?
N1 C4 C7 O2 . . . . 3.9(14) ?
C5 C4 C7 O2 . . . . -176.0(9) ?
N1 C4 C7 C6 . . . . -178.8(8) ?
C5 C4 C7 C6 . . . . 1.3(5) ?
O1 C6 C7 O2 . . . . -2.5(15) ?
C5 C6 C7 O2 . . . . 176.1(8) ?
O1 C6 C7 C4 . . . . -179.8(9) ?
C5 C6 C7 C4 . . . . -1.2(5) ?
C4 C5 N2 C8 . . . . -179.2(7) ?
C6 C5 N2 C8 . . . . 0.8(13) ?
C5 N2 C8 C13 . . . . -1.6(11) ?
C5 N2 C8 C9 . . . . 176.0(6) ?
C13 C8 C9 C10B . . . . -2.3(10) ?
N2 C8 C9 C10B . . . . 179.9(6) ?
C13 C8 C9 C10 . . . . -2.3(10) ?
N2 C8 C9 C10 . . . . 179.9(6) ?
C10B C11 C12 C13 . . . . 1.1(11) ?
C10 C11 C12 C13 . . . . 1.1(11) ?
C10B C11 C12 C15 . . . . -178.3(7) ?
C10 C11 C12 C15 . . . . -178.3(7) ?
N2 C8 C13 C12 . . . . 178.6(6) ?
C9 C8 C13 C12 . . . . 1.0(10) ?
C11 C12 C13 C8 . . . . -0.4(11) ?
C15 C12 C13 C8 . . . . 179.0(7) ?
C8 C9 C10 C11 . . . . 3.1(11) ?
C8 C9 C10 C14 . . . . 179.0(9) ?
C12 C11 C10 C9 . . . . -2.5(11) ?
C12 C11 C10 C14 . . . . -178.5(9) ?
C9 C10 C14 F2 . . . . 82.3(13) ?
C11 C10 C14 F2 . . . . -101.6(15) ?
C9 C10 C14 F3 . . . . -154.6(10) ?
C11 C10 C14 F3 . . . . 21.4(15) ?
C9 C10 C14 F1 . . . . -34.9(18) ?
C11 C10 C14 F1 . . . . 141.1(12) ?
C8 C9 C10B C11 . . . . 3.1(11) ?
C8 C9 C10B C14B . . . . -170.3(12) ?
C12 C11 C10B C9 . . . . -2.5(11) ?
C12 C11 C10B C14B . . . . 169.8(14) ?
C9 C10B C14B F2B . . . . 36.(3) ?
C11 C10B C14B F2B . . . . -137.(2) ?
C9 C10B C14B F3B . . . . 159.6(16) ?
C11 C10B C14B F3B . . . . -13.(3) ?
C9 C10B C14B F1B . . . . -92.(2) ?
C11 C10B C14B F1B . . . . 95.(2) ?
C11 C12 C15 F6 . . . . 108.5(9) ?
C13 C12 C15 F6 . . . . -71.0(9) ?
C11 C12 C15 F5 . . . . -11.3(11) ?
C13 C12 C15 F5 . . . . 169.2(7) ?
C11 C12 C15 F4 . . . . -131.1(8) ?
C13 C12 C15 F4 . . . . 49.5(11) ?
C2 C1 C16 N3 . . . . 54.2(7) ?
C3 C1 C16 N3 . . . . 172.9(5) ?
C29 C1 C16 N3 . . . . -67.0(7) ?
C1 C16 N3 C17 . . . . -111.4(7) ?
C16 N3 C17 C18 . . . . -174.1(7) ?
C16 N3 C17 C20 . . . . 1.6(12) ?
N3 C17 C18 N4 . . . . -4.5(13) ?
C20 C17 C18 N4 . . . . 178.7(7) ?
N3 C17 C18 C19 . . . . 175.6(8) ?
C20 C17 C18 C19 . . . . -1.3(5) ?
N4 C18 C19 O4 . . . . 1.4(16) ?
C17 C18 C19 O4 . . . . -178.6(9) ?
N4 C18 C19 C20 . . . . -178.7(9) ?
C17 C18 C19 C20 . . . . 1.2(5) ?
N3 C17 C20 O3 . . . . 5.9(15) ?
C18 C17 C20 O3 . . . . -177.2(9) ?
N3 C17 C20 C19 . . . . -175.6(8) ?
C18 C17 C20 C19 . . . . 1.3(5) ?
O4 C19 C20 O3 . . . . -2.9(16) ?
C18 C19 C20 O3 . . . . 177.2(10) ?
O4 C19 C20 C17 . . . . 178.7(8) ?
C18 C19 C20 C17 . . . . -1.2(5) ?
C17 C18 N4 C21 . . . . 176.4(7) ?
C19 C18 N4 C21 . . . . -3.7(14) ?
C18 N4 C21 C26 . . . . -16.6(12) ?
C18 N4 C21 C22 . . . . 164.7(7) ?
N4 C21 C22 C23B . . . . 179.6(8) ?
C26 C21 C22 C23B . . . . 0.8(12) ?
N4 C21 C22 C23 . . . . 179.6(8) ?
C26 C21 C22 C23 . . . . 0.8(12) ?
C21 C22 C23 C24 . . . . -1.4(14) ?
C21 C22 C23 C27 . . . . 170.3(11) ?
C22 C23 C27 F9 . . . . 140.0(10) ?
C24 C23 C27 F9 . . . . -47.9(16) ?
C22 C23 C27 F7 . . . . 18.(2) ?
C24 C23 C27 F7 . . . . -170.0(12) ?
C22 C23 C27 F8 . . . . -101.2(10) ?
C24 C23 C27 F8 . . . . 70.9(14) ?
C21 C22 C23B C24 . . . . -1.4(14) ?
C21 C22 C23B C27B . . . . -162.7(16) ?
C22 C23B C27B F9B . . . . 27.(3) ?
C24 C23B C27B F9B . . . . -136.(2) ?
C22 C23B C27B F7B . . . . -86.(3) ?
C24 C23B C27B F7B . . . . 111.(2) ?
C22 C23B C27B F8B . . . . 157.(2) ?
C24 C23B C27B F8B . . . . -5.(3) ?
C22 C23B C24 C25 . . . . 0.6(14) ?
C27B C23B C24 C25 . . . . 163.2(16) ?
C22 C23 C24 C25 . . . . 0.6(14) ?
C27 C23 C24 C25 . . . . -171.4(11) ?
C23B C24 C25 C26 . . . . 0.8(13) ?
C23 C24 C25 C26 . . . . 0.8(13) ?
C23B C24 C25 C28B . . . . 177.5(9) ?
C23 C24 C25 C28 . . . . 177.5(9) ?
C24 C25 C26 C21 . . . . -1.4(12) ?
C28B C25 C26 C21 . . . . -178.0(8) ?
C28 C25 C26 C21 . . . . -178.0(8) ?
N4 C21 C26 C25 . . . . -178.1(7) ?
C22 C21 C26 C25 . . . . 0.5(12) ?
C26 C25 C28 F10 . . . . 97.8(10) ?
C24 C25 C28 F10 . . . . -78.9(12) ?
C26 C25 C28 F11 . . . . -28.5(14) ?
C24 C25 C28 F11 . . . . 154.8(11) ?
C26 C25 C28 F12 . . . . -144.3(9) ?
C24 C25 C28 F12 . . . . 38.9(13) ?
C26 C25 C28B F11B . . . . -76.(2) ?
C24 C25 C28B F11B . . . . 106.8(19) ?
C26 C25 C28B F12B . . . . 157.(2) ?
C24 C25 C28B F12B . . . . -20.(2) ?
C26 C25 C28B F10B . . . . 45.3(17) ?
C24 C25 C28B F10B . . . . -131.4(16) ?
C2 C1 C29 O5 . . . . -119.9(7) ?
C16 C1 C29 O5 . . . . -0.9(8) ?
C3 C1 C29 O5 . . . . 115.6(7) ?
C2 C1 C29 N5 . . . . 58.9(8) ?
C16 C1 C29 N5 . . . . 178.0(6) ?
C3 C1 C29 N5 . . . . -65.5(8) ?
O5 C29 N5 C30B . . . . 149.3(18) ?
C1 C29 N5 C30B . . . . -30.(2) ?
O5 C29 N5 C41 . . . . 0.9(12) ?
C1 C29 N5 C41 . . . . -177.9(9) ?
O5 C29 N5 C30 . . . . -170.5(8) ?
C1 C29 N5 C30 . . . . 10.7(11) ?
O5 C29 N5 C41B . . . . 12.1(12) ?
C1 C29 N5 C41B . . . . -166.7(10) ?
C29 N5 C30 C31 . . . . 114.6(10) ?
C41 N5 C30 C31 . . . . -57.6(13) ?
N5 C30 C31 O6 . . . . -56.5(13) ?
C30 C31 O6 C32 . . . . -170.2(10) ?
C31 O6 C32 C33 . . . . -166.4(8) ?
O6 C32 C33 O7 . . . . 79.1(10) ?
C32 C33 O7 C34 . . . . 156.6(9) ?
C33 O7 C34 C35 . . . . 175.7(9) ?
O7 C34 C35 O8 . . . . -61.5(19) ?
C34 C35 O8 C36 . . . . 176.0(15) ?
C35 O8 C36 C37 . . . . -155.5(16) ?
O8 C36 C37 O9 . . . . 53.9(19) ?
C36 C37 O9 C38 . . . . 77.3(17) ?
C37 O9 C38 C39 . . . . -162.(2) ?
O9 C38 C39 O10 . . . . 9.(6) ?
C38 C39 O10 C40 . . . . 1.(6) ?
C39 O10 C40 C41 . . . . -154.(2) ?
C29 N5 C41 C40 . . . . -73.6(19) ?
C30 N5 C41 C40 . . . . 98.8(16) ?
O10 C40 C41 N5 . . . . -173.3(12) ?
C29 N5 C30B C31B . . . . 138.4(16) ?
C41B N5 C30B C31B . . . . -88.(2) ?
N5 C30B C31B O6B . . . . -50.(3) ?
C30B C31B O6B C32B . . . . 175.(3) ?
C31B O6B C32B C33B . . . . 168.(3) ?
O6B C32B C33B O7B . . . . 62.(5) ?
C32B C33B O7B C34B . . . . 82.(5) ?
C33B O7B C34B C35B . . . . -139.(4) ?
O7B C34B C35B O8B . . . . 167.(4) ?
C34B C35B O8B C36B . . . . -162.(4) ?
C35B O8B C36B C37B . . . . 105.(5) ?
O8B C36B C37B O9B . . . . -59.(6) ?
C36B C37B O9B C38B . . . . -134.(5) ?
C37B O9B C38B C39B . . . . -143.(6) ?
O9B C38B C39B O10B . . . . -70.(9) ?
C38B C39B O10B C40B . . . . 13.(8) ?
C39B O10B C40B C41B . . . . -165.(4) ?
O10B C40B C41B N5 . . . . -173.(2) ?
C29 N5 C41B C40B . . . . -92.(2) ?
C30B N5 C41B C40B . . . . 121.(2) ?

