# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_Q6CDF
_database_code_depnum_ccdc_archive 'CCDC 2161127'
loop_
_audit_author_name
_audit_author_address
'Xin Xiao'
;Key Laboratory of Macrocyclic and Supramolecular Chemistry of Guizhou Province, Guizhou University
China
;
_audit_update_record             
;
2022-06-08 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;


_vrf_PLAT306_Q6CDF               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) O3w etc
RESPONSE: Some of the hydrogen atoms attached to water molecules
where apparent in the difference maps. For others this was not the
case and it was not possible to infer positions from the local 
environement. To add them at arbitrary positions would be an 
extremely dubious procedure. For some disordered water molecules
hydrogen atoms have been omitted. 
;


_vrf_PLAT430_Q6CDF               
;
RESPONSE: This contact is suggestive of a hydrogen bond between water and
another molecule (often water). Hydrogen atoms were not identified in 
Fourier difference maps so were not added. 
;

_vrf_PLAT202_Q6CDF               
;
RESPONSE: Disorder was treated conservatively and isotropic 
displacement parameters were used for
disordered water molecules.   
;



_audit_creation_date             2022-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(Cd Cl4), C16 H20 F N3 O4, C36 H36 N24 O12, 9(H2 O), (H3O)'
_chemical_formula_sum            'C52 H68 Cd2 Cl8 F N27 O26'
_chemical_formula_weight         2014.73
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   16.7131(14)
_cell_length_b                   24.1071(19)
_cell_length_c                   20.6944(18)
_cell_angle_alpha                90
_cell_angle_beta                 112.057(3)
_cell_angle_gamma                90
_cell_volume                     7727.6(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.0974
_cell_measurement_theta_min      2.5807
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1522 before and 0.0665 after correction.
The Ratio of minimum to maximum transmission is 0.8686.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4072
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            85311
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.850
_diffrn_reflns_theta_min         1.588
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10495
_reflns_number_total             14935
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1077
_refine_ls_number_reflns         14935
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+26.4728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1428
_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, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Sof(H50A)=Sof(C51')=Sof(H51C)=Sof(H51D)=Sof(C52')=Sof(H52D)=Sof(H52E)=
 Sof(H52F)=1-FVAR(1)
 Sof(H50)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 FVAR(1)
 Sof(O8B)=1-FVAR(2)
 Sof(O8A)=FVAR(2)
 Uiso(O7A)=Uiso(O7B)=Uiso(O8A)=Uiso(O8B)=FVAR(3)
 Sof(O7B)=1-FVAR(4)
 Sof(O7A)=FVAR(4)
 Sof(O9B)=1-FVAR(5)
 Sof(O9A)=FVAR(5)
3.a Riding coordinates:
 O5W(H5WA,H5WB), O6W(H6WA,H6WB)
3.b Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O4W(H4WA,H4WB), O10W(H10A,H10B)
3.c Ternary CH refined with riding coordinates:
 C50(H50), C50(H50A), C2(H2), C3(H3), C8(H8), C9(H9), C14(H14), C15(H15),
 C20(H20), C21(H21), C26(H26), C27(H27), C32(H32), C33(H33)
3.d Secondary CH2 refined with riding coordinates:
 N25(H25A,H25B), C38(H38A,H38B), C39(H39A,H39B), C51(H51A,H51B), C51'(H51C,
 H51D), C5(H5A,H5B), C6(H6A,H6B), C11(H11A,H11B), C12(H12A,H12B), C17(H17A,
 H17B), C18(H18A,H18B), C23(H23A,H23B), C24(H24A,H24B), C29(H29A,H29B),
 C30(H30A,H30B), C35(H35A,H35B), C36(H36A,H36B)
3.e Aromatic/amide H refined with riding coordinates:
 N26(H26A), C43(H43), C49(H49)
3.f Tetrahedral OH refined with riding coordinates:
 O15(H15A)
3.g Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C52(H52A,H52B,H52C), C52'(H52D,H52E,H52F)
3.h Idealised tetrahedral OH refined as rotating group:
 O13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cd1 Cd 0.77364(3) 0.46988(2) -0.10443(2) 0.04027(12) Uani 1 1 d . . . . .
Cl1 Cl 0.85515(13) 0.40135(8) -0.01425(11) 0.0657(5) Uani 1 1 d . . . . .
Cl2 Cl 0.65273(11) 0.51157(8) -0.08165(9) 0.0556(4) Uani 1 1 d . . . . .
Cl3 Cl 0.87575(12) 0.54168(6) -0.10602(10) 0.0546(4) Uani 1 1 d . . . . .
Cl4 Cl 0.70875(12) 0.42029(8) -0.21650(10) 0.0640(5) Uani 1 1 d . . . . .
Cd2 Cd 0.65575(3) 0.32482(2) 0.14903(3) 0.04394(13) Uani 1 1 d . . . . .
Cl5 Cl 0.58277(13) 0.37615(9) 0.04043(10) 0.0705(6) Uani 1 1 d . . . . .
Cl6 Cl 0.80924(10) 0.34716(7) 0.19053(10) 0.0527(4) Uani 1 1 d . . . . .
Cl7 Cl 0.58276(12) 0.35082(7) 0.22799(11) 0.0610(5) Uani 1 1 d . . . . .
Cl8 Cl 0.64095(12) 0.22290(7) 0.13989(11) 0.0650(5) Uani 1 1 d . . . . .
F1 F 0.6627(3) 0.42998(16) 0.3693(2) 0.0633(11) Uani 1 1 d . . . . .
O13 O 0.4229(3) 0.5387(2) 0.3952(3) 0.0661(14) Uani 1 1 d . . . . .
H13 H 0.382994 0.560233 0.392610 0.099 Uiso 1 1 calc R U . . .
O14 O 0.3427(3) 0.6071(2) 0.4439(3) 0.0652(14) Uani 1 1 d . . . . .
O15 O 0.4192(3) 0.6595(2) 0.5352(3) 0.0677(14) Uani 1 1 d . . . . .
H15A H 0.388219 0.686294 0.516074 0.102 Uiso 1 1 calc R U . . .
O16 O 0.8041(3) 0.5402(2) 0.5662(2) 0.0550(12) Uani 1 1 d . . . . .
N25 N 0.8360(4) 0.5631(2) 0.3693(3) 0.0518(14) Uani 1 1 d . . . . .
H25A H 0.866441 0.539472 0.353750 0.062 Uiso 1 1 calc R U . . .
H25B H 0.781493 0.550383 0.354944 0.062 Uiso 1 1 calc R U . . .
N26 N 0.8092(4) 0.4720(2) 0.4580(3) 0.0497(13) Uani 1 1 d . . . . .
H26A H 0.810899 0.438535 0.442864 0.060 Uiso 1 1 calc R U . . .
N27 N 0.6440(3) 0.5840(2) 0.5565(2) 0.0363(11) Uani 1 1 d . . . . .
C37 C 0.8353(5) 0.6182(3) 0.3375(5) 0.073(2) Uani 1 1 d . . . . .
H37A H 0.803458 0.615993 0.287595 0.110 Uiso 1 1 calc R U . . .
H37B H 0.894122 0.629788 0.346640 0.110 Uiso 1 1 calc R U . . .
H37C H 0.807831 0.644960 0.357547 0.110 Uiso 1 1 calc R U . . .
C38 C 0.8739(4) 0.5635(3) 0.4474(3) 0.0490(16) Uani 1 1 d . . . . .
H38A H 0.835131 0.583611 0.464836 0.059 Uiso 1 1 calc R U . . .
H38B H 0.929315 0.583058 0.463431 0.059 Uiso 1 1 calc R U . . .
C39 C 0.8874(4) 0.5054(3) 0.4767(3) 0.0493(16) Uani 1 1 d . . . . .
H39A H 0.928098 0.486272 0.460490 0.059 Uiso 1 1 calc R U . . .
H39B H 0.914047 0.507768 0.527630 0.059 Uiso 1 1 calc R U . . .
C40 C 0.7290(4) 0.5255(2) 0.5129(3) 0.0383(13) Uani 1 1 d . . . . .
C41 C 0.7342(4) 0.4889(2) 0.4623(3) 0.0392(14) Uani 1 1 d . . . . .
C42 C 0.6552(4) 0.4689(3) 0.4139(3) 0.0444(15) Uani 1 1 d . . . . .
C43 C 0.5776(4) 0.4876(3) 0.4068(3) 0.0442(15) Uani 1 1 d . . . . .
H43 H 0.527465 0.473765 0.371671 0.053 Uiso 1 1 calc R U . . .
C44 C 0.5724(4) 0.5291(3) 0.4536(3) 0.0385(13) Uani 1 1 d . . . . .
C45 C 0.6482(4) 0.5458(2) 0.5072(3) 0.0331(12) Uani 1 1 d . . . . .
C46 C 0.4944(4) 0.5542(3) 0.4472(3) 0.0440(15) Uani 1 1 d . . . . .
C47 C 0.4930(4) 0.5952(3) 0.4959(3) 0.0429(15) Uani 1 1 d . . . . .
C48 C 0.4122(4) 0.6218(3) 0.4897(4) 0.0502(17) Uani 1 1 d . . . . .
C49 C 0.5696(4) 0.6079(3) 0.5502(3) 0.0412(14) Uani 1 1 d . . . . .
H49 H 0.569166 0.634135 0.583641 0.049 Uiso 1 1 calc R U . . .
C50 C 0.7240(4) 0.5974(3) 0.6163(3) 0.0444(15) Uani 1 1 d . . . . .
H50 H 0.710562 0.606851 0.657663 0.053 Uiso 0.469(10) 1 calc R U P A 1
H50A H 0.719330 0.633903 0.636454 0.053 Uiso 0.531(10) 1 calc R U P A 2
C51 C 0.7862(9) 0.5525(6) 0.6325(6) 0.044(4) Uani 0.469(10) 1 d . . P A 1
H51A H 0.762972 0.519440 0.646854 0.053 Uiso 0.469(10) 1 calc R U P A 1
H51B H 0.839678 0.563313 0.670643 0.053 Uiso 0.469(10) 1 calc R U P A 1
C51' C 0.7962(8) 0.5965(5) 0.5930(7) 0.046(3) Uani 0.531(10) 1 d . . P A 2
H51C H 0.849755 0.605905 0.632003 0.055 Uiso 0.531(10) 1 calc R U P A 2
H51D H 0.786924 0.624057 0.556131 0.055 Uiso 0.531(10) 1 calc R U P A 2
C52 C 0.7630(9) 0.6524(5) 0.5896(7) 0.044(4) Uani 0.469(10) 1 d . . P A 1
H52A H 0.762668 0.645535 0.543321 0.065 Uiso 0.469(10) 1 calc R U P A 1
H52B H 0.821693 0.659388 0.621608 0.065 Uiso 0.469(10) 1 calc R U P A 1
H52C H 0.727431 0.684538 0.588301 0.065 Uiso 0.469(10) 1 calc R U P A 1
C52' C 0.7350(8) 0.5473(5) 0.6729(6) 0.052(4) Uani 0.531(10) 1 d . . P A 2
H52D H 0.689510 0.549956 0.691138 0.078 Uiso 0.531(10) 1 calc R U P A 2
H52E H 0.790718 0.550618 0.710905 0.078 Uiso 0.531(10) 1 calc R U P A 2
H52F H 0.731425 0.511677 0.650128 0.078 Uiso 0.531(10) 1 calc R U P A 2
O1 O 1.0578(3) 0.63726(17) 0.4833(2) 0.0413(10) Uani 1 1 d . . . . .
O2 O 0.9952(3) 0.77050(18) 0.2219(2) 0.0426(10) Uani 1 1 d . . . . .
O3 O 0.9010(3) 0.69939(16) 0.5142(2) 0.0404(10) Uani 1 1 d . . . . .
O4 O 0.8203(3) 0.83563(18) 0.2537(2) 0.0445(10) Uani 1 1 d . . . . .
O5 O 0.6941(3) 0.64466(16) 0.4163(2) 0.0422(10) Uani 1 1 d . . . . .
O6 O 0.6153(3) 0.81127(16) 0.1818(2) 0.0396(10) Uani 1 1 d . . . . .
O7 O 0.6553(3) 0.53959(17) 0.3049(2) 0.0452(10) Uani 1 1 d . . . . .
O8 O 0.6084(3) 0.70234(16) 0.0883(2) 0.0404(10) Uani 1 1 d . . . . .
O9 O 0.8011(3) 0.46896(17) 0.2766(2) 0.0429(10) Uani 1 1 d . . . . .
O10 O 0.7861(3) 0.62939(16) 0.0524(2) 0.0400(10) Uani 1 1 d . . . . .
O11 O 0.9917(3) 0.52397(18) 0.3572(2) 0.0432(10) Uani 1 1 d . . . . .
O12 O 0.9863(3) 0.66299(18) 0.1134(2) 0.0456(10) Uani 1 1 d . . . . .
N1 N 1.1089(3) 0.65625(19) 0.3967(2) 0.0342(11) Uani 1 1 d . . . . .
N2 N 1.0979(3) 0.7122(2) 0.2966(2) 0.0360(11) Uani 1 1 d . . . . .
N3 N 1.0773(3) 0.72606(19) 0.4521(2) 0.0330(11) Uani 1 1 d . . . . .
N4 N 1.0377(3) 0.77549(19) 0.3413(2) 0.0325(10) Uani 1 1 d . . . . .
N5 N 0.9581(3) 0.77114(18) 0.4712(2) 0.0292(10) Uani 1 1 d . . . . .
N6 N 0.9241(3) 0.82386(19) 0.3638(2) 0.0315(10) Uani 1 1 d . . . . .
N7 N 0.8205(3) 0.77415(18) 0.4562(2) 0.0313(10) Uani 1 1 d . . . . .
N8 N 0.7875(3) 0.83132(18) 0.3527(2) 0.0308(10) Uani 1 1 d . . . . .
N9 N 0.6778(3) 0.73806(17) 0.3901(2) 0.0286(10) Uani 1 1 d . . . . .
N10 N 0.6356(3) 0.80804(18) 0.2980(2) 0.0294(10) Uani 1 1 d . . . . .
N11 N 0.5791(3) 0.67938(18) 0.3235(2) 0.0305(10) Uani 1 1 d . . . . .
N12 N 0.5517(3) 0.74487(18) 0.2274(2) 0.0309(10) Uani 1 1 d . . . . .
N13 N 0.5533(3) 0.60381(18) 0.2411(2) 0.0311(10) Uani 1 1 d . . . . .
N14 N 0.5238(3) 0.66863(19) 0.1448(2) 0.0321(10) Uani 1 1 d . . . . .
N15 N 0.5944(3) 0.53831(18) 0.1853(2) 0.0329(10) Uani 1 1 d . . . . .
N16 N 0.5910(3) 0.60908(18) 0.1017(2) 0.0304(10) Uani 1 1 d . . . . .
N17 N 0.7100(3) 0.48926(18) 0.1645(2) 0.0330(10) Uani 1 1 d . . . . .
N18 N 0.7086(3) 0.56226(18) 0.0830(2) 0.0308(10) Uani 1 1 d . . . . .
N19 N 0.8497(3) 0.48562(19) 0.1887(2) 0.0360(11) Uani 1 1 d . . . . .
N20 N 0.8405(3) 0.54221(19) 0.0886(2) 0.0344(11) Uani 1 1 d . . . . .
N21 N 0.9986(3) 0.5131(2) 0.2491(3) 0.0400(12) Uani 1 1 d . . . . .
N22 N 0.9886(3) 0.5722(2) 0.1505(2) 0.0382(11) Uani 1 1 d . . . . .
N23 N 1.0814(3) 0.5765(2) 0.3202(2) 0.0364(11) Uani 1 1 d . . . . .
N24 N 1.0792(3) 0.6325(2) 0.2216(2) 0.0383(11) Uani 1 1 d . . . . .
C1 C 1.0783(3) 0.6693(2) 0.4478(3) 0.0313(12) Uani 1 1 d . . . . .
C2 C 1.1399(3) 0.7043(2) 0.3714(3) 0.0343(13) Uani 1 1 d . . . . .
H2 H 1.203578 0.704459 0.386912 0.041 Uiso 1 1 calc R U . . .
C3 C 1.1065(3) 0.7530(2) 0.4024(3) 0.0304(12) Uani 1 1 d . . . . .
H3 H 1.152227 0.780722 0.424863 0.037 Uiso 1 1 calc R U . . .
C4 C 1.0402(4) 0.7544(2) 0.2814(3) 0.0354(13) Uani 1 1 d . . . . .
C5 C 0.9976(4) 0.8281(2) 0.3435(3) 0.0377(14) Uani 1 1 d . . . . .
H5A H 0.979134 0.845345 0.297334 0.045 Uiso 1 1 calc R U . . .
H5B H 1.040686 0.852499 0.376457 0.045 Uiso 1 1 calc R U . . .
C6 C 1.0485(3) 0.7548(2) 0.5006(3) 0.0332(13) Uani 1 1 d . . . . .
H6A H 1.083998 0.788064 0.517345 0.040 Uiso 1 1 calc R U . . .
H6B H 1.057681 0.730737 0.540969 0.040 Uiso 1 1 calc R U . . .
C7 C 0.8942(3) 0.7439(2) 0.4830(3) 0.0290(12) Uani 1 1 d . . . . .
C8 C 0.9295(3) 0.8230(2) 0.4354(3) 0.0290(12) Uani 1 1 d . . . . .
H8 H 0.963465 0.854658 0.462491 0.035 Uiso 1 1 calc R U . . .
C9 C 0.8340(4) 0.8267(2) 0.4268(3) 0.0319(12) Uani 1 1 d . . . . .
H9 H 0.823206 0.858835 0.452203 0.038 Uiso 1 1 calc R U . . .
C10 C 0.8417(4) 0.8306(2) 0.3178(3) 0.0331(13) Uani 1 1 d . . . . .
C11 C 0.6994(4) 0.8522(2) 0.3211(3) 0.0354(13) Uani 1 1 d . . . . .
H11A H 0.686931 0.875392 0.355109 0.043 Uiso 1 1 calc R U . . .
H11B H 0.694588 0.875622 0.281115 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7385(3) 0.7570(2) 0.4574(3) 0.0309(12) Uani 1 1 d . . . . .
H12A H 0.712786 0.788151 0.473112 0.037 Uiso 1 1 calc R U . . .
H12B H 0.748149 0.726894 0.491383 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6547(3) 0.6831(2) 0.3805(3) 0.0294(12) Uani 1 1 d . . . . .
C14 C 0.6102(3) 0.7743(2) 0.3443(3) 0.0302(12) Uani 1 1 d . . . . .
H14 H 0.582923 0.796598 0.370667 0.036 Uiso 1 1 calc R U . . .
C15 C 0.5457(3) 0.7326(2) 0.2941(3) 0.0299(12) Uani 1 1 d . . . . .
H15 H 0.486307 0.738499 0.292471 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6023(3) 0.7902(2) 0.2308(3) 0.0319(13) Uani 1 1 d . . . . .
C17 C 0.4961(4) 0.7215(2) 0.1615(3) 0.0343(13) Uani 1 1 d . . . . .
H17A H 0.438034 0.717291 0.162049 0.041 Uiso 1 1 calc R U . . .
H17B H 0.492148 0.747888 0.124370 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5362(4) 0.6274(2) 0.2989(3) 0.0340(13) Uani 1 1 d . . . . .
H18A H 0.473863 0.632857 0.284606 0.041 Uiso 1 1 calc R U . . .
H18B H 0.554408 0.600777 0.337535 0.041 Uiso 1 1 calc R U . . .
C19 C 0.6055(4) 0.5584(2) 0.2495(3) 0.0330(13) Uani 1 1 d . . . . .
C20 C 0.5044(3) 0.6155(2) 0.1684(3) 0.0301(12) Uani 1 1 d . . . . .
H20 H 0.441606 0.610355 0.156135 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5412(3) 0.5739(2) 0.1302(3) 0.0301(12) Uani 1 1 d . . . . .
H21 H 0.495181 0.553146 0.093422 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5779(3) 0.6636(2) 0.1100(3) 0.0301(12) Uani 1 1 d . . . . .
C23 C 0.6257(3) 0.5889(2) 0.0518(3) 0.0313(12) Uani 1 1 d . . . . .
H23A H 0.584739 0.562507 0.020557 0.038 Uiso 1 1 calc R U . . .
H23B H 0.631117 0.620191 0.023460 0.038 Uiso 1 1 calc R U . . .
C24 C 0.6297(4) 0.4858(2) 0.1754(3) 0.0367(13) Uani 1 1 d . . . . .
H24A H 0.638818 0.462517 0.216381 0.044 Uiso 1 1 calc R U . . .
H24B H 0.586975 0.467087 0.135081 0.044 Uiso 1 1 calc R U . . .
C25 C 0.7882(4) 0.4802(2) 0.2151(3) 0.0333(13) Uani 1 1 d . . . . .
C26 C 0.7178(4) 0.5034(2) 0.0994(3) 0.0338(13) Uani 1 1 d . . . . .
H26 H 0.678879 0.480733 0.060317 0.041 Uiso 1 1 calc R U . . .
C27 C 0.8137(4) 0.4921(2) 0.1128(3) 0.0359(13) Uani 1 1 d . . . . .
H27 H 0.821790 0.458624 0.088231 0.043 Uiso 1 1 calc R U . . .
C28 C 0.7796(4) 0.5825(2) 0.0728(3) 0.0327(13) Uani 1 1 d . . . . .
C29 C 0.9250(4) 0.5506(3) 0.0861(3) 0.0408(14) Uani 1 1 d . . . . .
H29A H 0.919691 0.576511 0.048152 0.049 Uiso 1 1 calc R U . . .
H29B H 0.945879 0.515226 0.075201 0.049 Uiso 1 1 calc R U . . .
C30 C 0.9385(4) 0.4683(2) 0.2259(3) 0.0404(14) Uani 1 1 d . . . . .
H30A H 0.941391 0.446222 0.266441 0.048 Uiso 1 1 calc R U . . .
H30B H 0.956010 0.444311 0.195257 0.048 Uiso 1 1 calc R U . . .
C31 C 1.0204(3) 0.5368(2) 0.3136(3) 0.0334(13) Uani 1 1 d . . . . .
C32 C 1.0428(4) 0.5383(3) 0.2080(3) 0.0384(14) Uani 1 1 d . . . . .
H32 H 1.075555 0.510482 0.192578 0.046 Uiso 1 1 calc R U . . .
C33 C 1.1035(4) 0.5810(3) 0.2588(3) 0.0384(14) Uani 1 1 d . . . . .
H33 H 1.164982 0.572080 0.269625 0.046 Uiso 1 1 calc R U . . .
C34 C 1.0143(4) 0.6266(3) 0.1568(3) 0.0347(13) Uani 1 1 d . . . . .
C35 C 1.1236(4) 0.6840(3) 0.2454(3) 0.0418(15) Uani 1 1 d . . . . .
H35A H 1.112553 0.708580 0.205210 0.050 Uiso 1 1 calc R U . . .
H35B H 1.185798 0.676860 0.265874 0.050 Uiso 1 1 calc R U . . .
C36 C 1.1331(4) 0.6002(2) 0.3874(3) 0.0374(13) Uani 1 1 d . . . . .
H36A H 1.127665 0.576763 0.424257 0.045 Uiso 1 1 calc R U . . .
H36B H 1.193877 0.599867 0.392683 0.045 Uiso 1 1 calc R U . . .
O1W O 0.5598(4) 0.7735(3) -0.0303(4) 0.0866(19) Uani 1 1 d G . . . .
H1WA H 0.564738 0.751624 0.003226 0.130 Uiso 1 1 d G U . . .
H1WB H 0.505901 0.774006 -0.054604 0.130 Uiso 1 1 d G U . . .
O2W O 1.0084(4) 0.8485(2) 0.1299(2) 0.0625(14) Uani 1 1 d G . . . .
H2WA H 1.002584 0.822369 0.155428 0.094 Uiso 1 1 d G U . . .
H2WB H 0.972423 0.840849 0.089248 0.094 Uiso 1 1 d G U . . .
O3W O 1.2849(3) 0.7129(2) 0.5257(3) 0.0723(15) Uani 1 1 d . . . . .
O4W O 1.2618(4) 0.6885(3) 0.6487(4) 0.0903(19) Uani 1 1 d G . . . .
H4WA H 1.316511 0.691392 0.671400 0.135 Uiso 1 1 d G U . . .
H4WB H 1.251639 0.709261 0.612614 0.135 Uiso 1 1 d G U . . .
O5W O 0.3087(4) 0.6762(3) 0.0361(3) 0.101(2) Uani 1 1 d . . . . .
H5WA H 0.314109 0.673530 0.078498 0.152 Uiso 1 1 d R U . . .
H5WB H 0.258149 0.664140 0.013118 0.152 Uiso 1 1 d R U . . .
O6W O 1.2908(7) 0.7917(3) 0.6910(6) 0.168(4) Uani 1 1 d . . . . .
H6WA H 1.290621 0.826478 0.697371 0.252 Uiso 1 1 d R U . . .
H6WB H 1.333781 0.779898 0.725521 0.252 Uiso 1 1 d R U . . .
O7A O 0.8506(5) 0.7215(4) 0.1244(6) 0.0596(13) Uiso 0.614(13) 1 d . U P B 1
O7B O 0.8567(9) 0.7032(7) 0.1553(9) 0.0596(13) Uiso 0.386(13) 1 d . U P B 2
O8A O 0.7556(5) 0.7405(3) 0.1886(4) 0.0596(13) Uiso 0.664(7) 1 d . U P C 1
O8B O 0.7461(9) 0.7689(6) 0.1395(8) 0.0596(13) Uiso 0.336(7) 1 d . U P C 2
O9A O 0.4589(19) 0.4537(7) 0.2424(12) 0.128(9) Uiso 0.65(8) 1 d . . P D 1
O9B O 0.431(3) 0.4550(12) 0.259(2) 0.126(16) Uiso 0.35(8) 1 d . . P D 2
O10W O 1.1488(4) 0.6149(2) 0.6396(3) 0.0622(13) Uani 1 1 d G . . . .
H10A H 1.184455 0.641930 0.645355 0.093 Uiso 1 1 d G U . . .
H10B H 1.099404 0.627102 0.637737 0.093 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl1 2.4817(18) . ?
Cd1 Cl2 2.4557(16) . ?
Cd1 Cl3 2.4397(17) . ?
Cd1 Cl4 2.4688(18) . ?
Cd2 Cl5 2.4517(19) . ?
Cd2 Cl6 2.4399(16) . ?
Cd2 Cl7 2.4593(18) . ?
Cd2 Cl8 2.4697(18) . ?
F1 C42 1.356(7) . ?
O13 H13 0.8300 . ?
O13 C46 1.328(7) . ?
O14 C48 1.244(8) . ?
O15 H15A 0.8300 . ?
O15 C48 1.280(8) . ?
O16 C40 1.369(7) . ?
O16 C51 1.539(13) . ?
O16 C51' 1.489(12) . ?
N25 H25A 0.9000 . ?
N25 H25B 0.9000 . ?
N25 C37 1.479(9) . ?
N25 C38 1.498(8) . ?
N26 H26A 0.8700 . ?
N26 C39 1.458(8) . ?
N26 C41 1.351(8) . ?
N27 C45 1.395(7) . ?
N27 C49 1.331(7) . ?
N27 C50 1.477(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 C39 1.509(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 C41 1.398(8) . ?
C40 C45 1.399(8) . ?
C41 C42 1.408(9) . ?
C42 C43 1.329(9) . ?
C43 H43 0.9400 . ?
C43 C44 1.417(9) . ?
C44 C45 1.393(8) . ?
C44 C46 1.398(9) . ?
C46 C47 1.416(9) . ?
C47 C48 1.458(9) . ?
C47 C49 1.384(8) . ?
C49 H49 0.9400 . ?
C50 H50 0.9900 . ?
C50 H50A 0.9900 . ?
C50 C51 1.450(14) . ?
C50 C51' 1.459(13) . ?
C50 C52 1.662(13) . ?
C50 C52' 1.645(14) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51' H51C 0.9800 . ?
C51' H51D 0.9800 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C52' H52D 0.9700 . ?
C52' H52E 0.9700 . ?
C52' H52F 0.9700 . ?
O1 C1 1.202(6) . ?
O2 C4 1.239(7) . ?
O3 C7 1.235(6) . ?
O4 C10 1.244(7) . ?
O5 C13 1.214(6) . ?
O6 C16 1.223(7) . ?
O7 C19 1.223(7) . ?
O8 C22 1.226(6) . ?
O9 C25 1.239(6) . ?
O10 C28 1.227(7) . ?
O11 C31 1.211(7) . ?
O12 C34 1.216(7) . ?
N1 C1 1.372(7) . ?
N1 C2 1.444(7) . ?
N1 C36 1.444(7) . ?
N2 C2 1.453(7) . ?
N2 C4 1.355(8) . ?
N2 C35 1.453(7) . ?
N3 C1 1.371(7) . ?
N3 C3 1.448(6) . ?
N3 C6 1.444(7) . ?
N4 C3 1.457(7) . ?
N4 C4 1.354(7) . ?
N4 C5 1.442(7) . ?
N5 C6 1.455(7) . ?
N5 C7 1.351(7) . ?
N5 C8 1.440(7) . ?
N6 C5 1.444(7) . ?
N6 C8 1.450(7) . ?
N6 C10 1.359(7) . ?
N7 C7 1.358(7) . ?
N7 C9 1.458(7) . ?
N7 C12 1.442(7) . ?
N8 C9 1.440(7) . ?
N8 C10 1.354(7) . ?
N8 C11 1.459(7) . ?
N9 C12 1.454(7) . ?
N9 C13 1.373(7) . ?
N9 C14 1.461(7) . ?
N10 C11 1.455(7) . ?
N10 C14 1.438(7) . ?
N10 C16 1.360(7) . ?
N11 C13 1.370(7) . ?
N11 C15 1.441(7) . ?
N11 C18 1.439(7) . ?
N12 C15 1.450(7) . ?
N12 C16 1.369(7) . ?
N12 C17 1.445(7) . ?
N13 C18 1.447(7) . ?
N13 C19 1.370(7) . ?
N13 C20 1.444(7) . ?
N14 C17 1.442(7) . ?
N14 C20 1.450(7) . ?
N14 C22 1.357(7) . ?
N15 C19 1.359(7) . ?
N15 C21 1.437(7) . ?
N15 C24 1.445(7) . ?
N16 C21 1.459(7) . ?
N16 C22 1.354(7) . ?
N16 C23 1.446(7) . ?
N17 C24 1.444(7) . ?
N17 C25 1.350(7) . ?
N17 C26 1.443(7) . ?
N18 C23 1.442(7) . ?
N18 C26 1.453(7) . ?
N18 C28 1.369(7) . ?
N19 C25 1.339(7) . ?
N19 C27 1.464(7) . ?
N19 C30 1.453(7) . ?
N20 C27 1.442(7) . ?
N20 C28 1.355(7) . ?
N20 C29 1.447(7) . ?
N21 C30 1.429(8) . ?
N21 C31 1.369(7) . ?
N21 C32 1.453(7) . ?
N22 C29 1.454(7) . ?
N22 C32 1.448(7) . ?
N22 C34 1.370(8) . ?
N23 C31 1.367(7) . ?
N23 C33 1.454(7) . ?
N23 C36 1.451(7) . ?
N24 C33 1.437(8) . ?
N24 C34 1.379(7) . ?
N24 C35 1.436(8) . ?
C2 H2 0.9900 . ?
C2 C3 1.539(8) . ?
C3 H3 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C8 H8 0.9900 . ?
C8 C9 1.541(8) . ?
C9 H9 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C14 H14 0.9900 . ?
C14 C15 1.553(7) . ?
C15 H15 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C20 H20 0.9900 . ?
C20 C21 1.542(7) . ?
C21 H21 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C26 H26 0.9900 . ?
C26 C27 1.544(8) . ?
C27 H27 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C32 H32 0.9900 . ?
C32 C33 1.547(8) . ?
C33 H33 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
O1W H1WA 0.8497 . ?
O1W H1WB 0.8506 . ?
O2W H2WA 0.8504 . ?
O2W H2WB 0.8507 . ?
O4W H4WA 0.8602 . ?
O4W H4WB 0.8606 . ?
O5W H5WA 0.8497 . ?
O5W H5WB 0.8504 . ?
O6W H6WA 0.8494 . ?
O6W H6WB 0.8496 . ?
O10W H10A 0.8597 . ?
O10W H10B 0.8631 . ?

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
Cl2 Cd1 Cl1 112.77(7) . . ?
Cl2 Cd1 Cl4 106.00(6) . . ?
Cl3 Cd1 Cl1 107.05(7) . . ?
Cl3 Cd1 Cl2 110.03(6) . . ?
Cl3 Cd1 Cl4 113.18(7) . . ?
Cl4 Cd1 Cl1 107.91(7) . . ?
Cl5 Cd2 Cl7 106.28(7) . . ?
Cl5 Cd2 Cl8 115.53(7) . . ?
Cl6 Cd2 Cl5 107.86(7) . . ?
Cl6 Cd2 Cl7 115.35(6) . . ?
Cl6 Cd2 Cl8 107.96(6) . . ?
Cl7 Cd2 Cl8 104.12(7) . . ?
C46 O13 H13 109.5 . . ?
C48 O15 H15A 109.5 . . ?
C40 O16 C51 110.0(7) . . ?
C40 O16 C51' 110.7(6) . . ?
H25A N25 H25B 107.7 . . ?
C37 N25 H25A 108.8 . . ?
C37 N25 H25B 108.8 . . ?
C37 N25 C38 113.8(6) . . ?
C38 N25 H25A 108.8 . . ?
C38 N25 H25B 108.8 . . ?
C39 N26 H26A 117.4 . . ?
C41 N26 H26A 117.4 . . ?
C41 N26 C39 125.3(5) . . ?
C45 N27 C50 118.6(5) . . ?
C49 N27 C45 121.1(5) . . ?
C49 N27 C50 120.3(5) . . ?
N25 C37 H37A 109.5 . . ?
N25 C37 H37B 109.5 . . ?
N25 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N25 C38 H38A 109.3 . . ?
N25 C38 H38B 109.3 . . ?
N25 C38 C39 111.5(5) . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
N26 C39 C38 115.0(5) . . ?
N26 C39 H39A 108.5 . . ?
N26 C39 H39B 108.5 . . ?
C38 C39 H39A 108.5 . . ?
C38 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
O16 C40 C41 118.1(5) . . ?
O16 C40 C45 122.7(5) . . ?
C41 C40 C45 119.1(5) . . ?
N26 C41 C40 124.0(6) . . ?
N26 C41 C42 119.7(6) . . ?
C40 C41 C42 116.3(6) . . ?
F1 C42 C41 114.8(6) . . ?
C43 C42 F1 119.8(6) . . ?
C43 C42 C41 125.4(6) . . ?
C42 C43 H43 120.9 . . ?
C42 C43 C44 118.1(6) . . ?
C44 C43 H43 120.9 . . ?
C45 C44 C43 118.5(6) . . ?
C45 C44 C46 119.1(6) . . ?
C46 C44 C43 122.4(6) . . ?
N27 C45 C40 118.8(5) . . ?
C44 C45 N27 119.4(5) . . ?
C44 C45 C40 121.8(5) . . ?
O13 C46 C44 118.6(6) . . ?
O13 C46 C47 121.5(6) . . ?
C44 C46 C47 119.9(6) . . ?
C46 C47 C48 120.5(6) . . ?
C49 C47 C46 118.3(6) . . ?
C49 C47 C48 121.2(6) . . ?
O14 C48 O15 124.4(6) . . ?
O14 C48 C47 120.6(7) . . ?
O15 C48 C47 114.9(6) . . ?
N27 C49 C47 121.9(6) . . ?
N27 C49 H49 119.1 . . ?
C47 C49 H49 119.1 . . ?
N27 C50 H50 110.3 . . ?
N27 C50 H50A 111.0 . . ?
N27 C50 C52 103.9(6) . . ?
N27 C50 C52' 105.1(6) . . ?
C51 C50 N27 112.1(7) . . ?
C51 C50 H50 110.3 . . ?
C51 C50 C52 109.6(9) . . ?
C51' C50 N27 108.7(7) . . ?
C51' C50 H50A 111.0 . . ?
C51' C50 C52' 109.8(8) . . ?
C52 C50 H50 110.3 . . ?
C52' C50 H50A 111.0 . . ?
O16 C51 H51A 110.2 . . ?
O16 C51 H51B 110.2 . . ?
C50 C51 O16 107.4(9) . . ?
C50 C51 H51A 110.2 . . ?
C50 C51 H51B 110.2 . . ?
H51A C51 H51B 108.5 . . ?
O16 C51' H51C 109.7 . . ?
O16 C51' H51D 109.7 . . ?
C50 C51' O16 109.7(8) . . ?
C50 C51' H51C 109.7 . . ?
C50 C51' H51D 109.7 . . ?
H51C C51' H51D 108.2 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C52' H52D 109.5 . . ?
C50 C52' H52E 109.5 . . ?
C50 C52' H52F 109.5 . . ?
H52D C52' H52E 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C1 N1 C2 112.5(5) . . ?
C1 N1 C36 121.5(5) . . ?
C2 N1 C36 123.0(5) . . ?
C2 N2 C35 123.9(5) . . ?
C4 N2 C2 111.4(5) . . ?
C4 N2 C35 124.1(5) . . ?
C1 N3 C3 112.7(4) . . ?
C1 N3 C6 122.6(4) . . ?
C6 N3 C3 124.7(5) . . ?
C4 N4 C3 111.7(5) . . ?
C4 N4 C5 122.2(5) . . ?
C5 N4 C3 121.6(5) . . ?
C7 N5 C6 124.0(4) . . ?
C7 N5 C8 112.5(4) . . ?
C8 N5 C6 122.8(4) . . ?
C5 N6 C8 124.4(4) . . ?
C10 N6 C5 122.5(5) . . ?
C10 N6 C8 112.1(4) . . ?
C7 N7 C9 112.3(4) . . ?
C7 N7 C12 124.1(4) . . ?
C12 N7 C9 123.6(4) . . ?
C9 N8 C11 123.7(5) . . ?
C10 N8 C9 111.5(4) . . ?
C10 N8 C11 122.0(5) . . ?
C12 N9 C14 121.7(4) . . ?
C13 N9 C12 119.8(4) . . ?
C13 N9 C14 112.1(4) . . ?
C14 N10 C11 124.0(4) . . ?
C16 N10 C11 122.4(5) . . ?
C16 N10 C14 113.2(4) . . ?
C13 N11 C15 113.0(4) . . ?
C13 N11 C18 122.5(5) . . ?
C18 N11 C15 124.4(4) . . ?
C16 N12 C15 112.1(4) . . ?
C16 N12 C17 121.7(5) . . ?
C17 N12 C15 124.7(4) . . ?
C19 N13 C18 121.5(5) . . ?
C19 N13 C20 111.9(4) . . ?
C20 N13 C18 125.0(5) . . ?
C17 N14 C20 124.6(4) . . ?
C22 N14 C17 122.9(5) . . ?
C22 N14 C20 112.3(4) . . ?
C19 N15 C21 112.3(4) . . ?
C19 N15 C24 122.5(5) . . ?
C21 N15 C24 125.1(4) . . ?
C22 N16 C21 111.8(4) . . ?
C22 N16 C23 122.9(4) . . ?
C23 N16 C21 122.4(4) . . ?
C25 N17 C24 123.7(5) . . ?
C25 N17 C26 111.2(5) . . ?
C26 N17 C24 125.1(5) . . ?
C23 N18 C26 122.6(4) . . ?
C28 N18 C23 121.0(4) . . ?
C28 N18 C26 111.2(4) . . ?
C25 N19 C27 112.2(5) . . ?
C25 N19 C30 123.0(5) . . ?
C30 N19 C27 121.7(5) . . ?
C27 N20 C29 124.4(5) . . ?
C28 N20 C27 112.3(5) . . ?
C28 N20 C29 123.1(5) . . ?
C30 N21 C32 124.5(5) . . ?
C31 N21 C30 122.6(5) . . ?
C31 N21 C32 112.9(5) . . ?
C32 N22 C29 124.6(5) . . ?
C34 N22 C29 121.7(5) . . ?
C34 N22 C32 112.7(5) . . ?
C31 N23 C33 112.9(5) . . ?
C31 N23 C36 121.7(5) . . ?
C36 N23 C33 123.6(5) . . ?
C34 N24 C33 113.1(5) . . ?
C34 N24 C35 122.6(5) . . ?
C35 N24 C33 123.9(5) . . ?
O1 C1 N1 126.6(5) . . ?
O1 C1 N3 126.1(5) . . ?
N3 C1 N1 107.2(4) . . ?
N1 C2 N2 113.4(4) . . ?
N1 C2 H2 112.0 . . ?
N1 C2 C3 103.1(4) . . ?
N2 C2 H2 112.0 . . ?
N2 C2 C3 103.7(4) . . ?
C3 C2 H2 112.0 . . ?
N3 C3 N4 114.6(4) . . ?
N3 C3 C2 103.0(4) . . ?
N3 C3 H3 112.0 . . ?
N4 C3 C2 102.4(4) . . ?
N4 C3 H3 112.0 . . ?
C2 C3 H3 112.0 . . ?
O2 C4 N2 125.4(5) . . ?
O2 C4 N4 125.2(6) . . ?
N4 C4 N2 109.4(5) . . ?
N4 C5 N6 113.8(4) . . ?
N4 C5 H5A 108.8 . . ?
N4 C5 H5B 108.8 . . ?
N6 C5 H5A 108.8 . . ?
N6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
N3 C6 N5 113.8(4) . . ?
N3 C6 H6A 108.8 . . ?
N3 C6 H6B 108.8 . . ?
N5 C6 H6A 108.8 . . ?
N5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
O3 C7 N5 126.4(5) . . ?
O3 C7 N7 124.8(5) . . ?
N5 C7 N7 108.8(4) . . ?
N5 C8 N6 114.8(4) . . ?
N5 C8 H8 111.7 . . ?
N5 C8 C9 103.8(4) . . ?
N6 C8 H8 111.7 . . ?
N6 C8 C9 102.5(4) . . ?
C9 C8 H8 111.7 . . ?
N7 C9 C8 102.5(4) . . ?
N7 C9 H9 111.8 . . ?
N8 C9 N7 113.9(4) . . ?
N8 C9 C8 104.4(4) . . ?
N8 C9 H9 111.8 . . ?
C8 C9 H9 111.8 . . ?
O4 C10 N6 124.7(5) . . ?
O4 C10 N8 125.9(5) . . ?
N8 C10 N6 109.4(5) . . ?
N8 C11 H11A 109.0 . . ?
N8 C11 H11B 109.0 . . ?
N10 C11 N8 112.7(4) . . ?
N10 C11 H11A 109.0 . . ?
N10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N7 C12 N9 113.5(4) . . ?
N7 C12 H12A 108.9 . . ?
N7 C12 H12B 108.9 . . ?
N9 C12 H12A 108.9 . . ?
N9 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
O5 C13 N9 126.1(5) . . ?
O5 C13 N11 126.0(5) . . ?
N11 C13 N9 107.8(4) . . ?
N9 C14 H14 111.9 . . ?
N9 C14 C15 102.8(4) . . ?
N10 C14 N9 114.8(4) . . ?
N10 C14 H14 111.9 . . ?
N10 C14 C15 103.0(4) . . ?
C15 C14 H14 111.9 . . ?
N11 C15 N12 115.4(4) . . ?
N11 C15 C14 103.4(4) . . ?
N11 C15 H15 111.4 . . ?
N12 C15 C14 103.1(4) . . ?
N12 C15 H15 111.4 . . ?
C14 C15 H15 111.4 . . ?
O6 C16 N10 125.8(5) . . ?
O6 C16 N12 126.0(5) . . ?
N10 C16 N12 108.1(5) . . ?
N12 C17 H17A 108.6 . . ?
N12 C17 H17B 108.6 . . ?
N14 C17 N12 114.8(4) . . ?
N14 C17 H17A 108.6 . . ?
N14 C17 H17B 108.6 . . ?
H17A C17 H17B 107.5 . . ?
N11 C18 N13 114.1(4) . . ?
N11 C18 H18A 108.7 . . ?
N11 C18 H18B 108.7 . . ?
N13 C18 H18A 108.7 . . ?
N13 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
O7 C19 N13 126.3(5) . . ?
O7 C19 N15 125.4(5) . . ?
N15 C19 N13 108.3(5) . . ?
N13 C20 N14 114.4(4) . . ?
N13 C20 H20 112.0 . . ?
N13 C20 C21 103.1(4) . . ?
N14 C20 H20 112.0 . . ?
N14 C20 C21 102.7(4) . . ?
C21 C20 H20 112.0 . . ?
N15 C21 N16 113.0(4) . . ?
N15 C21 C20 103.2(4) . . ?
N15 C21 H21 112.3 . . ?
N16 C21 C20 103.1(4) . . ?
N16 C21 H21 112.3 . . ?
C20 C21 H21 112.3 . . ?
O8 C22 N14 125.3(5) . . ?
O8 C22 N16 125.8(5) . . ?
N16 C22 N14 108.9(5) . . ?
N16 C23 H23A 108.8 . . ?
N16 C23 H23B 108.8 . . ?
N18 C23 N16 114.0(4) . . ?
N18 C23 H23A 108.8 . . ?
N18 C23 H23B 108.8 . . ?
H23A C23 H23B 107.6 . . ?
N15 C24 H24A 108.5 . . ?
N15 C24 H24B 108.5 . . ?
N17 C24 N15 115.1(4) . . ?
N17 C24 H24A 108.5 . . ?
N17 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
O9 C25 N17 125.2(5) . . ?
O9 C25 N19 125.2(5) . . ?
N19 C25 N17 109.7(5) . . ?
N17 C26 N18 114.2(4) . . ?
N17 C26 H26 111.7 . . ?
N17 C26 C27 104.0(4) . . ?
N18 C26 H26 111.7 . . ?
N18 C26 C27 103.1(4) . . ?
C27 C26 H26 111.7 . . ?
N19 C27 C26 101.1(4) . . ?
N19 C27 H27 112.6 . . ?
N20 C27 N19 113.9(5) . . ?
N20 C27 C26 103.1(4) . . ?
N20 C27 H27 112.6 . . ?
C26 C27 H27 112.6 . . ?
O10 C28 N18 125.1(5) . . ?
O10 C28 N20 125.9(5) . . ?
N20 C28 N18 108.9(5) . . ?
N20 C29 N22 113.9(5) . . ?
N20 C29 H29A 108.8 . . ?
N20 C29 H29B 108.8 . . ?
N22 C29 H29A 108.8 . . ?
N22 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
N19 C30 H30A 108.7 . . ?
N19 C30 H30B 108.7 . . ?
N21 C30 N19 114.2(5) . . ?
N21 C30 H30A 108.7 . . ?
N21 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
O11 C31 N21 125.9(6) . . ?
O11 C31 N23 126.3(5) . . ?
N23 C31 N21 107.8(5) . . ?
N21 C32 H32 111.7 . . ?
N21 C32 C33 103.1(4) . . ?
N22 C32 N21 114.8(5) . . ?
N22 C32 H32 111.7 . . ?
N22 C32 C33 103.3(5) . . ?
C33 C32 H32 111.7 . . ?
N23 C33 C32 103.2(5) . . ?
N23 C33 H33 111.6 . . ?
N24 C33 N23 114.8(5) . . ?
N24 C33 C32 103.3(5) . . ?
N24 C33 H33 111.6 . . ?
C32 C33 H33 111.6 . . ?
O12 C34 N22 126.9(6) . . ?
O12 C34 N24 125.9(6) . . ?
N22 C34 N24 107.2(5) . . ?
N2 C35 H35A 108.9 . . ?
N2 C35 H35B 108.9 . . ?
N24 C35 N2 113.5(4) . . ?
N24 C35 H35A 108.9 . . ?
N24 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
N1 C36 N23 113.6(5) . . ?
N1 C36 H36A 108.8 . . ?
N1 C36 H36B 108.8 . . ?
N23 C36 H36A 108.8 . . ?
N23 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
H1WA O1W H1WB 104.5 . . ?
H2WA O2W H2WB 104.5 . . ?
H4WA O4W H4WB 104.5 . . ?
H5WA O5W H5WB 104.5 . . ?
H6WA O6W H6WB 104.5 . . ?
H10A O10W H10B 110.5 . . ?

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
F1 C42 C43 C44 -178.9(5) . . . . ?
O13 C46 C47 C48 -0.3(9) . . . . ?
O13 C46 C47 C49 177.7(6) . . . . ?
O16 C40 C41 N26 -8.0(9) . . . . ?
O16 C40 C41 C42 171.7(5) . . . . ?
O16 C40 C45 N27 2.0(9) . . . . ?
O16 C40 C45 C44 -178.1(6) . . . . ?
N25 C38 C39 N26 -60.3(7) . . . . ?
N26 C41 C42 F1 5.0(8) . . . . ?
N26 C41 C42 C43 -170.7(6) . . . . ?
N27 C50 C51 O16 56.8(11) . . . . ?
N27 C50 C51' O16 -60.3(10) . . . . ?
C37 N25 C38 C39 -170.1(6) . . . . ?
C39 N26 C41 C40 -32.8(9) . . . . ?
C39 N26 C41 C42 147.5(6) . . . . ?
C40 O16 C51 C50 -59.5(11) . . . . ?
C40 O16 C51' C50 57.7(10) . . . . ?
C40 C41 C42 F1 -174.7(5) . . . . ?
C40 C41 C42 C43 9.6(9) . . . . ?
C41 N26 C39 C38 -47.7(9) . . . . ?
C41 C40 C45 N27 -177.6(5) . . . . ?
C41 C40 C45 C44 2.2(9) . . . . ?
C41 C42 C43 C44 -3.4(10) . . . . ?
C42 C43 C44 C45 -3.7(9) . . . . ?
C42 C43 C44 C46 175.2(6) . . . . ?
C43 C44 C45 N27 -176.0(5) . . . . ?
C43 C44 C45 C40 4.2(9) . . . . ?
C43 C44 C46 O13 -0.1(9) . . . . ?
C43 C44 C46 C47 179.6(6) . . . . ?
C44 C46 C47 C48 179.9(6) . . . . ?
C44 C46 C47 C49 -2.0(9) . . . . ?
C45 N27 C49 C47 1.6(9) . . . . ?
C45 N27 C50 C51 -26.0(9) . . . . ?
C45 N27 C50 C51' 35.0(9) . . . . ?
C45 N27 C50 C52 92.3(7) . . . . ?
C45 N27 C50 C52' -82.5(7) . . . . ?
C45 C40 C41 N26 171.7(6) . . . . ?
C45 C40 C41 C42 -8.6(8) . . . . ?
C45 C44 C46 O13 178.7(6) . . . . ?
C45 C44 C46 C47 -1.6(9) . . . . ?
C46 C44 C45 N27 5.1(8) . . . . ?
C46 C44 C45 C40 -174.7(5) . . . . ?
C46 C47 C48 O14 3.6(10) . . . . ?
C46 C47 C48 O15 -177.8(6) . . . . ?
C46 C47 C49 N27 2.0(9) . . . . ?
C48 C47 C49 N27 -179.9(6) . . . . ?
C49 N27 C45 C40 174.6(5) . . . . ?
C49 N27 C45 C44 -5.3(8) . . . . ?
C49 N27 C50 C51 153.8(8) . . . . ?
C49 N27 C50 C51' -145.1(7) . . . . ?
C49 N27 C50 C52 -87.8(8) . . . . ?
C49 N27 C50 C52' 97.4(7) . . . . ?
C49 C47 C48 O14 -174.4(6) . . . . ?
C49 C47 C48 O15 4.2(9) . . . . ?
C50 N27 C45 C40 -5.6(8) . . . . ?
C50 N27 C45 C44 174.6(5) . . . . ?
C50 N27 C49 C47 -178.2(6) . . . . ?
C51 O16 C40 C41 -149.8(7) . . . . ?
C51 O16 C40 C45 30.6(9) . . . . ?
C51' O16 C40 C41 151.8(7) . . . . ?
C51' O16 C40 C45 -27.9(9) . . . . ?
C52 C50 C51 O16 -58.1(11) . . . . ?
C52' C50 C51' O16 54.2(10) . . . . ?
N1 C2 C3 N3 11.4(5) . . . . ?
N1 C2 C3 N4 -107.8(4) . . . . ?
N2 C2 C3 N3 129.8(4) . . . . ?
N2 C2 C3 N4 10.6(5) . . . . ?
N5 C8 C9 N7 -2.9(5) . . . . ?
N5 C8 C9 N8 -122.0(4) . . . . ?
N6 C8 C9 N7 116.9(4) . . . . ?
N6 C8 C9 N8 -2.1(5) . . . . ?
N9 C14 C15 N11 7.3(5) . . . . ?
N9 C14 C15 N12 -113.2(4) . . . . ?
N10 C14 C15 N11 126.9(4) . . . . ?
N10 C14 C15 N12 6.4(5) . . . . ?
N13 C20 C21 N15 9.6(5) . . . . ?
N13 C20 C21 N16 -108.2(4) . . . . ?
N14 C20 C21 N15 128.7(4) . . . . ?
N14 C20 C21 N16 10.9(5) . . . . ?
N17 C26 C27 N19 -12.7(5) . . . . ?
N17 C26 C27 N20 -130.7(4) . . . . ?
N18 C26 C27 N19 106.8(5) . . . . ?
N18 C26 C27 N20 -11.3(5) . . . . ?
N21 C32 C33 N23 -3.4(6) . . . . ?
N21 C32 C33 N24 -123.2(5) . . . . ?
N22 C32 C33 N23 116.4(5) . . . . ?
N22 C32 C33 N24 -3.4(5) . . . . ?
C1 N1 C2 N2 -123.4(5) . . . . ?
C1 N1 C2 C3 -12.0(6) . . . . ?
C1 N1 C36 N23 117.3(6) . . . . ?
C1 N3 C3 N4 102.3(5) . . . . ?
C1 N3 C3 C2 -8.0(6) . . . . ?
C1 N3 C6 N5 -94.5(6) . . . . ?
C2 N1 C1 O1 -171.1(5) . . . . ?
C2 N1 C1 N3 7.5(6) . . . . ?
C2 N1 C36 N23 -83.7(6) . . . . ?
C2 N2 C4 O2 179.9(5) . . . . ?
C2 N2 C4 N4 -1.6(6) . . . . ?
C2 N2 C35 N24 90.7(6) . . . . ?
C3 N3 C1 O1 179.5(5) . . . . ?
C3 N3 C1 N1 0.9(6) . . . . ?
C3 N3 C6 N5 84.4(6) . . . . ?
C3 N4 C4 O2 -172.1(5) . . . . ?
C3 N4 C4 N2 9.4(6) . . . . ?
C3 N4 C5 N6 -89.3(6) . . . . ?
C4 N2 C2 N1 105.0(5) . . . . ?
C4 N2 C2 C3 -6.0(6) . . . . ?
C4 N2 C35 N24 -98.7(6) . . . . ?
C4 N4 C3 N3 -123.2(5) . . . . ?
C4 N4 C3 C2 -12.5(5) . . . . ?
C4 N4 C5 N6 116.6(5) . . . . ?
C5 N4 C3 N3 80.2(6) . . . . ?
C5 N4 C3 C2 -169.1(4) . . . . ?
C5 N4 C4 O2 -15.7(8) . . . . ?
C5 N4 C4 N2 165.8(5) . . . . ?
C5 N6 C8 N5 -76.1(6) . . . . ?
C5 N6 C8 C9 172.1(5) . . . . ?
C5 N6 C10 O4 7.2(8) . . . . ?
C5 N6 C10 N8 -172.4(5) . . . . ?
C6 N3 C1 O1 -1.5(9) . . . . ?
C6 N3 C1 N1 180.0(5) . . . . ?
C6 N3 C3 N4 -76.7(6) . . . . ?
C6 N3 C3 C2 173.0(5) . . . . ?
C6 N5 C7 O3 -6.9(8) . . . . ?
C6 N5 C7 N7 171.5(5) . . . . ?
C6 N5 C8 N6 79.4(6) . . . . ?
C6 N5 C8 C9 -169.5(4) . . . . ?
C7 N5 C6 N3 102.0(6) . . . . ?
C7 N5 C8 N6 -109.5(5) . . . . ?
C7 N5 C8 C9 1.6(6) . . . . ?
C7 N7 C9 N8 115.7(5) . . . . ?
C7 N7 C9 C8 3.5(6) . . . . ?
C7 N7 C12 N9 -105.1(6) . . . . ?
C8 N5 C6 N3 -87.9(6) . . . . ?
C8 N5 C7 O3 -177.9(5) . . . . ?
C8 N5 C7 N7 0.5(6) . . . . ?
C8 N6 C5 N4 85.5(6) . . . . ?
C8 N6 C10 O4 176.1(5) . . . . ?
C8 N6 C10 N8 -3.6(6) . . . . ?
C9 N7 C7 O3 175.7(5) . . . . ?
C9 N7 C7 N5 -2.7(6) . . . . ?
C9 N7 C12 N9 75.8(6) . . . . ?
C9 N8 C10 O4 -177.6(5) . . . . ?
C9 N8 C10 N6 2.0(6) . . . . ?
C9 N8 C11 N10 -98.6(6) . . . . ?
C10 N6 C5 N4 -107.1(6) . . . . ?
C10 N6 C8 N5 115.3(5) . . . . ?
C10 N6 C8 C9 3.5(6) . . . . ?
C10 N8 C9 N7 -110.8(5) . . . . ?
C10 N8 C9 C8 0.2(6) . . . . ?
C10 N8 C11 N10 102.2(6) . . . . ?
C11 N8 C9 N7 88.1(6) . . . . ?
C11 N8 C9 C8 -160.9(4) . . . . ?
C11 N8 C10 O4 -16.1(8) . . . . ?
C11 N8 C10 N6 163.5(5) . . . . ?
C11 N10 C14 N9 -66.3(6) . . . . ?
C11 N10 C14 C15 -177.2(4) . . . . ?
C11 N10 C16 O6 -6.5(8) . . . . ?
C11 N10 C16 N12 173.6(4) . . . . ?
C12 N7 C7 O3 -3.4(8) . . . . ?
C12 N7 C7 N5 178.1(5) . . . . ?
C12 N7 C9 N8 -65.2(7) . . . . ?
C12 N7 C9 C8 -177.3(5) . . . . ?
C12 N9 C13 O5 -19.3(8) . . . . ?
C12 N9 C13 N11 160.5(4) . . . . ?
C12 N9 C14 N10 87.5(6) . . . . ?
C12 N9 C14 C15 -161.5(4) . . . . ?
C13 N9 C12 N7 111.7(5) . . . . ?
C13 N9 C14 N10 -120.7(5) . . . . ?
C13 N9 C14 C15 -9.7(6) . . . . ?
C13 N11 C15 N12 108.7(5) . . . . ?
C13 N11 C15 C14 -3.1(6) . . . . ?
C13 N11 C18 N13 -98.5(6) . . . . ?
C14 N9 C12 N7 -98.6(6) . . . . ?
C14 N9 C13 O5 -171.6(5) . . . . ?
C14 N9 C13 N11 8.2(6) . . . . ?
C14 N10 C11 N8 74.2(6) . . . . ?
C14 N10 C16 O6 -178.9(5) . . . . ?
C14 N10 C16 N12 1.3(6) . . . . ?
C15 N11 C13 O5 177.0(5) . . . . ?
C15 N11 C13 N9 -2.9(6) . . . . ?
C15 N11 C18 N13 85.0(6) . . . . ?
C15 N12 C16 O6 -176.4(5) . . . . ?
C15 N12 C16 N10 3.4(6) . . . . ?
C15 N12 C17 N14 -86.3(6) . . . . ?
C16 N10 C11 N8 -97.3(6) . . . . ?
C16 N10 C14 N9 105.9(5) . . . . ?
C16 N10 C14 C15 -5.0(5) . . . . ?
C16 N12 C15 N11 -118.2(5) . . . . ?
C16 N12 C15 C14 -6.2(5) . . . . ?
C16 N12 C17 N14 108.9(6) . . . . ?
C17 N12 C15 N11 75.8(6) . . . . ?
C17 N12 C15 C14 -172.2(5) . . . . ?
C17 N12 C16 O6 -9.9(8) . . . . ?
C17 N12 C16 N10 169.9(4) . . . . ?
C17 N14 C20 N13 -74.2(6) . . . . ?
C17 N14 C20 C21 174.8(5) . . . . ?
C17 N14 C22 O8 -0.9(8) . . . . ?
C17 N14 C22 N16 -179.4(5) . . . . ?
C18 N11 C13 O5 0.1(8) . . . . ?
C18 N11 C13 N9 -179.7(4) . . . . ?
C18 N11 C15 N12 -74.5(6) . . . . ?
C18 N11 C15 C14 173.7(5) . . . . ?
C18 N13 C19 O7 -15.0(8) . . . . ?
C18 N13 C19 N15 166.5(5) . . . . ?
C18 N13 C20 N14 77.1(6) . . . . ?
C18 N13 C20 C21 -172.2(5) . . . . ?
C19 N13 C18 N11 107.1(6) . . . . ?
C19 N13 C20 N14 -116.8(5) . . . . ?
C19 N13 C20 C21 -6.2(6) . . . . ?
C19 N15 C21 N16 100.1(5) . . . . ?
C19 N15 C21 C20 -10.5(6) . . . . ?
C19 N15 C24 N17 -98.2(6) . . . . ?
C20 N13 C18 N11 -88.1(6) . . . . ?
C20 N13 C19 O7 178.4(5) . . . . ?
C20 N13 C19 N15 -0.1(6) . . . . ?
C20 N14 C17 N12 84.8(6) . . . . ?
C20 N14 C22 O8 -175.4(5) . . . . ?
C20 N14 C22 N16 6.1(6) . . . . ?
C21 N15 C19 O7 -171.4(5) . . . . ?
C21 N15 C19 N13 7.1(6) . . . . ?
C21 N15 C24 N17 84.7(7) . . . . ?
C21 N16 C22 O8 -176.5(5) . . . . ?
C21 N16 C22 N14 2.0(6) . . . . ?
C21 N16 C23 N18 -85.6(6) . . . . ?
C22 N14 C17 N12 -89.0(6) . . . . ?
C22 N14 C20 N13 100.1(5) . . . . ?
C22 N14 C20 C21 -10.8(6) . . . . ?
C22 N16 C21 N15 -119.1(5) . . . . ?
C22 N16 C21 C20 -8.4(6) . . . . ?
C22 N16 C23 N18 115.4(5) . . . . ?
C23 N16 C21 N15 79.8(6) . . . . ?
C23 N16 C21 C20 -169.5(4) . . . . ?
C23 N16 C22 O8 -15.5(8) . . . . ?
C23 N16 C22 N14 163.0(5) . . . . ?
C23 N18 C26 N17 -82.0(6) . . . . ?
C23 N18 C26 C27 165.9(5) . . . . ?
C23 N18 C28 O10 18.1(8) . . . . ?
C23 N18 C28 N20 -161.6(5) . . . . ?
C24 N15 C19 O7 11.1(9) . . . . ?
C24 N15 C19 N13 -170.3(5) . . . . ?
C24 N15 C21 N16 -82.6(6) . . . . ?
C24 N15 C21 C20 166.8(5) . . . . ?
C24 N17 C25 O9 -1.5(8) . . . . ?
C24 N17 C25 N19 179.0(5) . . . . ?
C24 N17 C26 N18 77.2(7) . . . . ?
C24 N17 C26 C27 -171.2(5) . . . . ?
C25 N17 C24 N15 99.5(6) . . . . ?
C25 N17 C26 N18 -102.0(5) . . . . ?
C25 N17 C26 C27 9.5(6) . . . . ?
C25 N19 C27 N20 122.6(5) . . . . ?
C25 N19 C27 C26 12.8(6) . . . . ?
C25 N19 C30 N21 -110.2(6) . . . . ?
C26 N17 C24 N15 -79.6(7) . . . . ?
C26 N17 C25 O9 177.8(5) . . . . ?
C26 N17 C25 N19 -1.7(6) . . . . ?
C26 N18 C23 N16 88.3(6) . . . . ?
C26 N18 C28 O10 173.3(5) . . . . ?
C26 N18 C28 N20 -6.4(6) . . . . ?
C27 N19 C25 O9 172.9(5) . . . . ?
C27 N19 C25 N17 -7.7(6) . . . . ?
C27 N19 C30 N21 91.4(6) . . . . ?
C27 N20 C28 O10 178.5(5) . . . . ?
C27 N20 C28 N18 -1.8(6) . . . . ?
C27 N20 C29 N22 -87.6(7) . . . . ?
C28 N18 C23 N16 -119.3(5) . . . . ?
C28 N18 C26 N17 123.3(5) . . . . ?
C28 N18 C26 C27 11.2(6) . . . . ?
C28 N20 C27 N19 -100.2(6) . . . . ?
C28 N20 C27 C26 8.5(6) . . . . ?
C28 N20 C29 N22 87.6(7) . . . . ?
C29 N20 C27 N19 75.5(7) . . . . ?
C29 N20 C27 C26 -175.9(5) . . . . ?
C29 N20 C28 O10 2.8(9) . . . . ?
C29 N20 C28 N18 -177.5(5) . . . . ?
C29 N22 C32 N21 -73.9(7) . . . . ?
C29 N22 C32 C33 174.6(5) . . . . ?
C29 N22 C34 O12 3.8(9) . . . . ?
C29 N22 C34 N24 -175.5(5) . . . . ?
C30 N19 C25 O9 12.6(8) . . . . ?
C30 N19 C25 N17 -167.9(5) . . . . ?
C30 N19 C27 N20 -76.8(6) . . . . ?
C30 N19 C27 C26 173.3(5) . . . . ?
C30 N21 C31 O11 -1.2(9) . . . . ?
C30 N21 C31 N23 177.6(5) . . . . ?
C30 N21 C32 N22 72.1(7) . . . . ?
C30 N21 C32 C33 -176.3(5) . . . . ?
C31 N21 C30 N19 91.5(7) . . . . ?
C31 N21 C32 N22 -107.9(6) . . . . ?
C31 N21 C32 C33 3.7(6) . . . . ?
C31 N23 C33 N24 113.9(6) . . . . ?
C31 N23 C33 C32 2.3(6) . . . . ?
C31 N23 C36 N1 -106.6(6) . . . . ?
C32 N21 C30 N19 -88.5(7) . . . . ?
C32 N21 C31 O11 178.8(5) . . . . ?
C32 N21 C31 N23 -2.4(6) . . . . ?
C32 N22 C29 N20 88.4(7) . . . . ?
C32 N22 C34 O12 172.4(5) . . . . ?
C32 N22 C34 N24 -6.9(6) . . . . ?
C33 N23 C31 O11 178.7(5) . . . . ?
C33 N23 C31 N21 -0.1(6) . . . . ?
C33 N23 C36 N1 90.1(6) . . . . ?
C33 N24 C34 O12 -174.9(5) . . . . ?
C33 N24 C34 N22 4.4(6) . . . . ?
C33 N24 C35 N2 -81.8(7) . . . . ?
C34 N22 C29 N20 -104.4(6) . . . . ?
C34 N22 C32 N21 118.0(5) . . . . ?
C34 N22 C32 C33 6.5(6) . . . . ?
C34 N24 C33 N23 -112.0(5) . . . . ?
C34 N24 C33 C32 -0.4(6) . . . . ?
C34 N24 C35 N2 105.2(6) . . . . ?
C35 N2 C2 N1 -83.4(6) . . . . ?
C35 N2 C2 C3 165.6(5) . . . . ?
C35 N2 C4 O2 8.2(9) . . . . ?
C35 N2 C4 N4 -173.3(5) . . . . ?
C35 N24 C33 N23 74.5(7) . . . . ?
C35 N24 C33 C32 -174.0(5) . . . . ?
C35 N24 C34 O12 -1.2(9) . . . . ?
C35 N24 C34 N22 178.1(5) . . . . ?
C36 N1 C1 O1 -10.0(9) . . . . ?
C36 N1 C1 N3 168.5(5) . . . . ?
C36 N1 C2 N2 75.9(7) . . . . ?
C36 N1 C2 C3 -172.7(5) . . . . ?
C36 N23 C31 O11 13.8(9) . . . . ?
C36 N23 C31 N21 -165.0(5) . . . . ?
C36 N23 C33 N24 -81.5(7) . . . . ?
C36 N23 C33 C32 166.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
