# 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 
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data_m3CzPO
_database_code_depnum_ccdc_archive 'CCDC 2117193'
loop_
_audit_author_name
_audit_author_address
Tao
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_audit_creation_date             2021-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H36 N3 O P'
_chemical_formula_sum            'C54 H36 N3 O P'
_chemical_formula_weight         773.83
_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'
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'
P P 0.1023 0.0942 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.6720(10)
_cell_length_b                   27.2792(18)
_cell_length_c                   18.3987(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.170(3)
_cell_angle_gamma                90
_cell_volume                     7950.5(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.68
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.115
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2052
_diffrn_reflns_av_unetI/netI     0.1269
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            119951
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.905
_diffrn_reflns_theta_min         1.970
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8973
_reflns_number_total             18826
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.248
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         18826
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1739
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.023
_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)+(0.0513P)²+1.5754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1633
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C19(H19), C20(H20), C22(H22), C27(H27), C28(H28), C29(H29),
  C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
  C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C55(H55), C56(H56),
 C60(H60), C63(H63), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C74(H74),
  C75(H75), C76(H76), C77(H77), C79(H79), C80(H80), C82(H82), C84(H84),
 C85(H85), C86(H86), C87(H87), C88(H88), C89(H89), C91(H91), C92(H92), C93(H93),
  C94(H94), C96(H96), C97(H97), C98(H98), C99(H99), C100(H100), C102(H102),
 C103(H103), C104(H104), C105(H105), C108(H108)
;
_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
P1 P 0.75170(5) 0.42748(3) 0.58459(4) 0.03077(19) Uani 1 1 d . . . . .
P2 P 0.26322(5) 0.32486(3) 0.61440(4) 0.02896(18) Uani 1 1 d . . . . .
O1 O 0.71113(12) 0.47407(7) 0.55020(11) 0.0366(5) Uani 1 1 d . . . . .
O2 O 0.23286(12) 0.27342(7) 0.61126(11) 0.0330(5) Uani 1 1 d . . . . .
N1 N 0.60529(15) 0.46760(9) 0.78496(14) 0.0364(6) Uani 1 1 d . . . . .
N2 N 1.05020(15) 0.48865(10) 0.72847(14) 0.0382(6) Uani 1 1 d . . . . .
N3 N 0.54305(16) 0.35584(10) 0.33911(14) 0.0382(6) Uani 1 1 d . . . . .
N4 N 0.11698(15) 0.34423(9) 0.82155(14) 0.0355(6) Uani 1 1 d . . . . .
N5 N 0.57315(14) 0.30381(9) 0.77945(14) 0.0346(6) Uani 1 1 d . . . . .
N6 N 0.02058(15) 0.33610(9) 0.35845(13) 0.0335(6) Uani 1 1 d . . . . .
C1 C 0.5965(3) 0.53955(15) 0.9803(2) 0.0630(11) Uani 1 1 d . . . . .
H1 H 0.5913 0.5560 1.0242 0.076 Uiso 1 1 calc R . . . .
C2 C 0.6718(2) 0.51706(14) 0.9835(2) 0.0596(11) Uani 1 1 d . . . . .
H2 H 0.7179 0.5188 1.0294 0.072 Uiso 1 1 calc R . . . .
C3 C 0.6817(2) 0.49214(13) 0.92138(18) 0.0470(9) Uani 1 1 d . . . . .
H3 H 0.7339 0.4772 0.9238 0.056 Uiso 1 1 calc R . . . .
C4 C 0.61318(19) 0.48971(12) 0.85564(18) 0.0373(8) Uani 1 1 d . . . . .
C5 C 0.66808(18) 0.43907(11) 0.76763(17) 0.0326(7) Uani 1 1 d . . . . .
C6 C 0.68248(18) 0.44567(11) 0.69778(17) 0.0317(7) Uani 1 1 d . . . . .
H6 H 0.6512 0.4697 0.6630 0.038 Uiso 1 1 calc R . . . .
C7 C 0.74232(17) 0.41736(11) 0.67832(17) 0.0308(7) Uani 1 1 d . . . . .
C8 C 0.86364(18) 0.42621(11) 0.59800(16) 0.0309(7) Uani 1 1 d . . . . .
C9 C 0.91435(18) 0.45509(11) 0.65646(17) 0.0335(7) Uani 1 1 d . . . . .
H9 H 0.8901 0.4716 0.6899 0.040 Uiso 1 1 calc R . . . .
C10 C 0.99996(18) 0.46017(11) 0.66674(17) 0.0338(7) Uani 1 1 d . . . . .
C11 C 1.10723(18) 0.52574(12) 0.72402(19) 0.0390(8) Uani 1 1 d . . . . .
C12 C 1.1250(2) 0.54461(13) 0.6607(2) 0.0478(9) Uani 1 1 d . . . . .
H12 H 1.0984 0.5322 0.6107 0.057 Uiso 1 1 calc R . . . .
C13 C 1.1831(2) 0.58222(14) 0.6736(3) 0.0572(10) Uani 1 1 d . . . . .
H13 H 1.1967 0.5960 0.6314 0.069 Uiso 1 1 calc R . . . .
C14 C 1.2220(2) 0.60044(15) 0.7461(3) 0.0655(12) Uani 1 1 d . . . . .
H14 H 1.2620 0.6262 0.7528 0.079 Uiso 1 1 calc R . . . .
C15 C 0.3651(2) 0.51181(13) 0.6593(2) 0.0494(9) Uani 1 1 d . . . . .
H15 H 0.3101 0.5233 0.6323 0.059 Uiso 1 1 calc R . . . .
C16 C 0.4009(2) 0.52387(12) 0.7350(2) 0.0462(9) Uani 1 1 d . . . . .
H16 H 0.3708 0.5434 0.7605 0.055 Uiso 1 1 calc R . . . .
C17 C 0.48154(19) 0.50703(11) 0.77371(19) 0.0383(8) Uani 1 1 d . . . . .
C18 C 0.52530(18) 0.47850(11) 0.73467(18) 0.0358(7) Uani 1 1 d . . . . .
C19 C 0.48887(19) 0.46512(12) 0.65878(18) 0.0400(8) Uani 1 1 d . . . . .
H19 H 0.5179 0.4446 0.6336 0.048 Uiso 1 1 calc R . . . .
C20 C 0.4091(2) 0.48254(13) 0.6211(2) 0.0463(9) Uani 1 1 d . . . . .
H20 H 0.3833 0.4747 0.5687 0.056 Uiso 1 1 calc R . . . .
C21 C 0.70602(18) 0.37519(11) 0.52657(17) 0.0319(7) Uani 1 1 d . . . . .
C22 C 0.64391(18) 0.38483(11) 0.45759(16) 0.0326(7) Uani 1 1 d . . . . .
H22 H 0.6266 0.4176 0.4436 0.039 Uiso 1 1 calc R . . . .
C23 C 0.60708(18) 0.34625(11) 0.40905(17) 0.0333(7) Uani 1 1 d . . . . .
C24 C 0.46850(19) 0.38202(11) 0.33061(18) 0.0373(8) Uani 1 1 d . . . . .
C25 C 0.4205(2) 0.38240(12) 0.25254(19) 0.0400(8) Uani 1 1 d . . . . .
C26 C 0.4678(2) 0.35552(12) 0.21194(18) 0.0409(8) Uani 1 1 d . . . . .
C27 C 0.4548(2) 0.34430(13) 0.1350(2) 0.0535(10) Uani 1 1 d . . . . .
H27 H 0.4046 0.3544 0.0970 0.064 Uiso 1 1 calc R . . . .
C28 C 0.5153(3) 0.31862(14) 0.1150(2) 0.0568(10) Uani 1 1 d . . . . .
H28 H 0.5067 0.3114 0.0626 0.068 Uiso 1 1 calc R . . . .
C29 C 0.5892(2) 0.30287(13) 0.1698(2) 0.0516(9) Uani 1 1 d . . . . .
H29 H 0.6301 0.2852 0.1543 0.062 Uiso 1 1 calc R . . . .
C30 C 0.6034(2) 0.31270(12) 0.24649(19) 0.0415(8) Uani 1 1 d . . . . .
H30 H 0.6532 0.3017 0.2842 0.050 Uiso 1 1 calc R . . . .
C31 C 0.5422(2) 0.33933(12) 0.26680(18) 0.0376(8) Uani 1 1 d . . . . .
C32 C 0.3429(2) 0.40659(12) 0.2307(2) 0.0497(9) Uani 1 1 d . . . . .
H32 H 0.3098 0.4080 0.1783 0.060 Uiso 1 1 calc R . . . .
C33 C 0.3148(2) 0.42828(13) 0.2856(2) 0.0572(10) Uani 1 1 d . . . . .
H33 H 0.2616 0.4444 0.2709 0.069 Uiso 1 1 calc R . . . .
C34 C 0.3631(2) 0.42710(13) 0.3627(2) 0.0505(9) Uani 1 1 d . . . . .
H34 H 0.3420 0.4422 0.3996 0.061 Uiso 1 1 calc R . . . .
C35 C 0.4403(2) 0.40451(12) 0.38605(19) 0.0413(8) Uani 1 1 d . . . . .
H35 H 0.4736 0.4042 0.4384 0.050 Uiso 1 1 calc R . . . .
C36 C 0.6331(2) 0.29860(12) 0.42898(18) 0.0410(8) Uani 1 1 d . . . . .
H36 H 0.6087 0.2724 0.3954 0.049 Uiso 1 1 calc R . . . .
C37 C 0.6946(2) 0.28918(12) 0.49782(19) 0.0456(8) Uani 1 1 d . . . . .
H37 H 0.7120 0.2564 0.5116 0.055 Uiso 1 1 calc R . . . .
C38 C 0.7308(2) 0.32708(12) 0.54661(18) 0.0404(8) Uani 1 1 d . . . . .
H38 H 0.7727 0.3203 0.5940 0.049 Uiso 1 1 calc R . . . .
C39 C 1.05156(19) 0.48428(12) 0.80433(18) 0.0397(8) Uani 1 1 d . . . . .
C40 C 1.1090(2) 0.51855(13) 0.84825(19) 0.0435(8) Uani 1 1 d . . . . .
C41 C 1.1219(2) 0.52072(15) 0.9267(2) 0.0578(10) Uani 1 1 d . . . . .
H41 H 1.1593 0.5445 0.9571 0.069 Uiso 1 1 calc R . . . .
C42 C 1.0808(3) 0.48859(17) 0.9597(2) 0.0676(12) Uani 1 1 d . . . . .
H42 H 1.0899 0.4899 1.0133 0.081 Uiso 1 1 calc R . . . .
C43 C 1.0253(3) 0.45376(15) 0.9152(2) 0.0613(11) Uani 1 1 d . . . . .
H43 H 0.9977 0.4315 0.9392 0.074 Uiso 1 1 calc R . . . .
C44 C 1.0096(2) 0.45099(13) 0.83647(19) 0.0486(9) Uani 1 1 d . . . . .
H44 H 0.9719 0.4274 0.8061 0.058 Uiso 1 1 calc R . . . .
C45 C 1.14470(19) 0.54434(12) 0.7974(2) 0.0427(8) Uani 1 1 d . . . . .
C46 C 1.2041(2) 0.58203(14) 0.8088(3) 0.0588(11) Uani 1 1 d . . . . .
H46 H 1.2313 0.5946 0.8585 0.071 Uiso 1 1 calc R . . . .
C47 C 1.03547(19) 0.43685(12) 0.61667(18) 0.0392(8) Uani 1 1 d . . . . .
H47 H 1.0941 0.4399 0.6234 0.047 Uiso 1 1 calc R . . . .
C48 C 0.9848(2) 0.40935(13) 0.55743(19) 0.0444(9) Uani 1 1 d . . . . .
H48 H 1.0086 0.3943 0.5223 0.053 Uiso 1 1 calc R . . . .
C49 C 0.8997(2) 0.40313(12) 0.54790(17) 0.0388(8) Uani 1 1 d . . . . .
H49 H 0.8660 0.3832 0.5075 0.047 Uiso 1 1 calc R . . . .
C50 C 0.78988(19) 0.38311(11) 0.73075(17) 0.0359(7) Uani 1 1 d . . . . .
H50 H 0.8315 0.3640 0.7184 0.043 Uiso 1 1 calc R . . . .
C51 C 0.77613(19) 0.37711(11) 0.80066(18) 0.0381(8) Uani 1 1 d . . . . .
H51 H 0.8088 0.3541 0.8365 0.046 Uiso 1 1 calc R . . . .
C52 C 0.71460(18) 0.40470(11) 0.81859(17) 0.0350(7) Uani 1 1 d . . . . .
H52 H 0.7046 0.3998 0.8662 0.042 Uiso 1 1 calc R . . . .
C53 C 0.5290(2) 0.53835(14) 0.9146(2) 0.0542(10) Uani 1 1 d . . . . .
H53 H 0.4776 0.5542 0.9126 0.065 Uiso 1 1 calc R . . . .
C54 C 0.5366(2) 0.51360(12) 0.85061(19) 0.0411(8) Uani 1 1 d . . . . .
C55 C -0.1062(2) 0.26693(14) 0.7378(3) 0.0574(10) Uani 1 1 d . . . . .
H55 H -0.1558 0.2474 0.7213 0.069 Uiso 1 1 calc R . . . .
C56 C -0.0715(2) 0.27746(13) 0.8136(3) 0.0543(10) Uani 1 1 d . . . . .
H56 H -0.0978 0.2664 0.8496 0.065 Uiso 1 1 calc R . . . .
C57 C 0.0032(2) 0.30468(12) 0.8380(2) 0.0403(8) Uani 1 1 d . . . . .
C58 C 0.04095(19) 0.32046(11) 0.78323(18) 0.0353(7) Uani 1 1 d . . . . .
C59 C 0.17456(18) 0.36429(11) 0.78667(17) 0.0322(7) Uani 1 1 d . . . . .
C60 C 0.19352(17) 0.33888(11) 0.72904(16) 0.0293(7) Uani 1 1 d . . . . .
H60 H 0.1678 0.3080 0.7128 0.035 Uiso 1 1 calc R . . . .
C61 C 0.24991(17) 0.35820(11) 0.69474(16) 0.0304(7) Uani 1 1 d . . . . .
C62 C 0.37440(17) 0.32923(11) 0.62452(16) 0.0296(7) Uani 1 1 d . . . . .
C63 C 0.43084(17) 0.31822(11) 0.69572(17) 0.0316(7) Uani 1 1 d . . . . .
H63 H 0.4103 0.3127 0.7377 0.038 Uiso 1 1 calc R . . . .
C64 C 0.51664(17) 0.31523(11) 0.70646(16) 0.0307(7) Uani 1 1 d . . . . .
C65 C 0.57884(18) 0.32787(12) 0.84809(17) 0.0338(7) Uani 1 1 d . . . . .
C66 C 0.53262(19) 0.36758(12) 0.86045(18) 0.0409(8) Uani 1 1 d . . . . .
H66 H 0.4874 0.3810 0.8202 0.049 Uiso 1 1 calc R . . . .
C67 C 0.5550(2) 0.38668(14) 0.93334(19) 0.0510(9) Uani 1 1 d . . . . .
H67 H 0.5251 0.4142 0.9433 0.061 Uiso 1 1 calc R . . . .
C68 C 0.6203(2) 0.36659(15) 0.9928(2) 0.0567(10) Uani 1 1 d . . . . .
H68 H 0.6338 0.3804 1.0426 0.068 Uiso 1 1 calc R . . . .
C69 C -0.0704(2) 0.34195(14) 0.12237(19) 0.0523(10) Uani 1 1 d . . . . .
H69 H -0.0934 0.3423 0.0682 0.063 Uiso 1 1 calc R . . . .
C70 C -0.1069(2) 0.31322(13) 0.16450(18) 0.0449(8) Uani 1 1 d . . . . .
H70 H -0.1541 0.2932 0.1400 0.054 Uiso 1 1 calc R . . . .
C71 C -0.07324(19) 0.31401(11) 0.24394(17) 0.0353(7) Uani 1 1 d . . . . .
C72 C -0.09705(18) 0.29013(11) 0.30436(16) 0.0332(7) Uani 1 1 d . . . . .
C73 C -0.03780(18) 0.30386(11) 0.37417(17) 0.0330(7) Uani 1 1 d . . . . .
C74 C -0.04486(19) 0.28801(12) 0.44370(17) 0.0381(8) Uani 1 1 d . . . . .
H74 H -0.0047 0.2973 0.4908 0.046 Uiso 1 1 calc R . . . .
C75 C -0.1126(2) 0.25814(13) 0.44162(19) 0.0456(9) Uani 1 1 d . . . . .
H75 H -0.1186 0.2467 0.4884 0.055 Uiso 1 1 calc R . . . .
C76 C -0.1722(2) 0.24440(13) 0.3732(2) 0.0486(9) Uani 1 1 d . . . . .
H76 H -0.2181 0.2240 0.3737 0.058 Uiso 1 1 calc R . . . .
C77 C -0.16471(19) 0.26042(12) 0.30423(18) 0.0408(8) Uani 1 1 d . . . . .
H77 H -0.2054 0.2512 0.2573 0.049 Uiso 1 1 calc R . . . .
C78 C -0.00197(19) 0.34291(11) 0.27886(16) 0.0335(7) Uani 1 1 d . . . . .
C79 C 0.0362(2) 0.37153(12) 0.23636(18) 0.0419(8) Uani 1 1 d . . . . .
H79 H 0.0848 0.3908 0.2602 0.050 Uiso 1 1 calc R . . . .
C80 C -0.0001(2) 0.37064(14) 0.15783(19) 0.0495(9) Uani 1 1 d . . . . .
H80 H 0.0237 0.3902 0.1271 0.059 Uiso 1 1 calc R . . . .
C81 C 0.08741(17) 0.36054(11) 0.41397(16) 0.0297(7) Uani 1 1 d . . . . .
C82 C 0.13970(17) 0.33465(11) 0.47641(16) 0.0288(7) Uani 1 1 d . . . . .
H82 H 0.1316 0.3005 0.4814 0.035 Uiso 1 1 calc R . . . .
C83 C 0.20391(17) 0.35935(11) 0.53138(16) 0.0286(7) Uani 1 1 d . . . . .
C84 C 0.21657(19) 0.40901(12) 0.52277(18) 0.0402(8) Uani 1 1 d . . . . .
H84 H 0.2611 0.4256 0.5597 0.048 Uiso 1 1 calc R . . . .
C85 C 0.1650(2) 0.43441(12) 0.46103(19) 0.0426(8) Uani 1 1 d . . . . .
H85 H 0.1745 0.4683 0.4552 0.051 Uiso 1 1 calc R . . . .
C86 C 0.09963(18) 0.41052(12) 0.40755(17) 0.0360(7) Uani 1 1 d . . . . .
H86 H 0.0628 0.4284 0.3662 0.043 Uiso 1 1 calc R . . . .
C87 C 0.21298(19) 0.40915(11) 0.81130(18) 0.0375(8) Uani 1 1 d . . . . .
H87 H 0.1996 0.4269 0.8504 0.045 Uiso 1 1 calc R . . . .
C88 C 0.27070(19) 0.42776(12) 0.77850(18) 0.0394(8) Uani 1 1 d . . . . .
H88 H 0.2974 0.4583 0.7956 0.047 Uiso 1 1 calc R . . . .
C89 C 0.28985(19) 0.40248(11) 0.72111(17) 0.0369(8) Uani 1 1 d . . . . .
H89 H 0.3304 0.4153 0.6996 0.044 Uiso 1 1 calc R . . . .
C90 C 0.0579(2) 0.31982(12) 0.9117(2) 0.0438(9) Uani 1 1 d . . . . .
C91 C 0.0552(3) 0.31367(14) 0.9866(2) 0.0604(11) Uani 1 1 d . . . . .
H91 H 0.0082 0.2983 0.9959 0.073 Uiso 1 1 calc R . . . .
C92 C 0.1219(3) 0.33036(16) 1.0462(2) 0.0693(13) Uani 1 1 d . . . . .
H92 H 0.1199 0.3272 1.0970 0.083 Uiso 1 1 calc R . . . .
C93 C 0.1920(3) 0.35163(15) 1.0342(2) 0.0666(12) Uani 1 1 d . . . . .
H93 H 0.2378 0.3619 1.0767 0.080 Uiso 1 1 calc R . . . .
C94 C 0.1961(2) 0.35811(14) 0.96072(19) 0.0529(10) Uani 1 1 d . . . . .
H94 H 0.2442 0.3726 0.9522 0.063 Uiso 1 1 calc R . . . .
C95 C 0.1284(2) 0.34301(12) 0.90040(18) 0.0390(8) Uani 1 1 d . . . . .
C96 C -0.0697(2) 0.28448(13) 0.6840(2) 0.0507(9) Uani 1 1 d . . . . .
H96 H -0.0959 0.2773 0.6313 0.061 Uiso 1 1 calc R . . . .
C97 C 0.00366(19) 0.31205(12) 0.70572(19) 0.0413(8) Uani 1 1 d . . . . .
H97 H 0.0275 0.3247 0.6689 0.050 Uiso 1 1 calc R . . . .
C98 C 0.54652(19) 0.32346(12) 0.64488(17) 0.0388(8) Uani 1 1 d . . . . .
H98 H 0.6054 0.3221 0.6520 0.047 Uiso 1 1 calc R . . . .
C99 C 0.49082(19) 0.33355(13) 0.57367(18) 0.0423(8) Uani 1 1 d . . . . .
H99 H 0.5115 0.3381 0.5315 0.051 Uiso 1 1 calc R . . . .
C100 C 0.40446(19) 0.33720(12) 0.56273(17) 0.0379(8) Uani 1 1 d . . . . .
H100 H 0.3665 0.3450 0.5138 0.045 Uiso 1 1 calc R . . . .
C101 C 0.63666(17) 0.26802(11) 0.79476(18) 0.0344(7) Uani 1 1 d . . . . .
C102 C 0.65397(19) 0.23432(12) 0.7455(2) 0.0434(8) Uani 1 1 d . . . . .
H102 H 0.6218 0.2333 0.6929 0.052 Uiso 1 1 calc R . . . .
C103 C 0.7205(2) 0.20202(13) 0.7764(2) 0.0500(9) Uani 1 1 d . . . . .
H103 H 0.7337 0.1783 0.7441 0.060 Uiso 1 1 calc R . . . .
C104 C 0.7676(2) 0.20362(13) 0.8525(2) 0.0515(10) Uani 1 1 d . . . . .
H104 H 0.8131 0.1813 0.8714 0.062 Uiso 1 1 calc R . . . .
C105 C 0.75021(19) 0.23703(13) 0.9020(2) 0.0446(9) Uani 1 1 d . . . . .
H105 H 0.7829 0.2379 0.9545 0.054 Uiso 1 1 calc R . . . .
C106 C 0.68307(18) 0.26955(12) 0.87245(18) 0.0371(8) Uani 1 1 d . . . . .
C107 C 0.64587(18) 0.30771(12) 0.90698(17) 0.0365(8) Uani 1 1 d . . . . .
C108 C 0.6656(2) 0.32698(14) 0.98038(18) 0.0486(9) Uani 1 1 d . . . . .
H108 H 0.7096 0.3131 1.0213 0.058 Uiso 1 1 calc R . . . .


_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
P1 O1 1.485(2) . ?
P1 C7 1.801(3) . ?
P1 C8 1.805(3) . ?
P1 C21 1.802(3) . ?
P2 O2 1.487(2) . ?
P2 C61 1.807(3) . ?
P2 C62 1.808(3) . ?
P2 C83 1.804(3) . ?
N1 C4 1.402(4) . ?
N1 C5 1.418(3) . ?
N1 C18 1.398(4) . ?
N2 C10 1.415(4) . ?
N2 C11 1.408(4) . ?
N2 C39 1.394(4) . ?
N3 C23 1.417(4) . ?
N3 C24 1.399(4) . ?
N3 C31 1.400(4) . ?
N4 C58 1.402(4) . ?
N4 C59 1.420(3) . ?
N4 C95 1.403(4) . ?
N5 C64 1.414(4) . ?
N5 C65 1.400(4) . ?
N5 C101 1.403(4) . ?
N6 C73 1.407(4) . ?
N6 C78 1.406(4) . ?
N6 C81 1.421(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(5) . ?
C1 C53 1.371(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(4) . ?
C4 C54 1.411(4) . ?
C5 C6 1.391(4) . ?
C5 C52 1.381(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(4) . ?
C7 C50 1.398(4) . ?
C8 C9 1.388(4) . ?
C8 C49 1.398(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(4) . ?
C10 C47 1.394(4) . ?
C11 C12 1.387(4) . ?
C11 C45 1.395(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(5) . ?
C14 H14 0.9500 . ?
C14 C46 1.374(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(5) . ?
C15 C20 1.410(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(4) . ?
C17 C18 1.407(4) . ?
C17 C54 1.437(5) . ?
C18 C19 1.387(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 C38 1.391(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(4) . ?
C23 C36 1.383(4) . ?
C24 C25 1.409(4) . ?
C24 C35 1.392(4) . ?
C25 C26 1.443(4) . ?
C25 C32 1.396(4) . ?
C26 C27 1.397(4) . ?
C26 C31 1.405(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.369(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.373(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.383(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.401(4) . ?
C39 C44 1.386(4) . ?
C40 C41 1.392(5) . ?
C40 C45 1.438(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.368(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.399(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.391(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.375(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.385(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(4) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.396(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.364(5) . ?
C55 C96 1.398(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.398(5) . ?
C57 C58 1.412(4) . ?
C57 C90 1.437(5) . ?
C58 C97 1.386(4) . ?
C59 C60 1.383(4) . ?
C59 C87 1.390(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.389(4) . ?
C61 C89 1.392(4) . ?
C62 C63 1.387(4) . ?
C62 C100 1.395(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.384(4) . ?
C64 C98 1.391(4) . ?
C65 C66 1.389(4) . ?
C65 C107 1.404(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.377(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.393(5) . ?
C68 H68 0.9500 . ?
C68 C108 1.378(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.371(5) . ?
C69 C80 1.391(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.393(4) . ?
C71 C72 1.447(4) . ?
C71 C78 1.404(4) . ?
C72 C73 1.405(4) . ?
C72 C77 1.388(4) . ?
C73 C74 1.390(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.384(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.390(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.384(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.391(4) . ?
C79 H79 0.9500 . ?
C79 C80 1.382(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.398(4) . ?
C81 C86 1.389(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.396(4) . ?
C83 C84 1.388(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.378(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.383(4) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C87 C88 1.382(4) . ?
C88 H88 0.9500 . ?
C88 C89 1.379(4) . ?
C89 H89 0.9500 . ?
C90 C91 1.404(4) . ?
C90 C95 1.406(4) . ?
C91 H91 0.9500 . ?
C91 C92 1.374(6) . ?
C92 H92 0.9500 . ?
C92 C93 1.383(5) . ?
C93 H93 0.9500 . ?
C93 C94 1.385(5) . ?
C94 H94 0.9500 . ?
C94 C95 1.375(5) . ?
C96 H96 0.9500 . ?
C96 C97 1.385(4) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C98 C99 1.377(4) . ?
C99 H99 0.9500 . ?
C99 C100 1.394(4) . ?
C100 H100 0.9500 . ?
C101 C102 1.383(4) . ?
C101 C106 1.398(4) . ?
C102 H102 0.9500 . ?
C102 C103 1.391(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.376(5) . ?
C104 H104 0.9500 . ?
C104 C105 1.381(5) . ?
C105 H105 0.9500 . ?
C105 C106 1.399(4) . ?
C106 C107 1.455(4) . ?
C107 C108 1.390(4) . ?
C108 H108 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C7 112.03(13) . . ?
O1 P1 C8 112.89(13) . . ?
O1 P1 C21 111.89(13) . . ?
C7 P1 C8 105.13(13) . . ?
C7 P1 C21 107.39(13) . . ?
C21 P1 C8 107.08(13) . . ?
O2 P2 C61 112.32(12) . . ?
O2 P2 C62 113.08(13) . . ?
O2 P2 C83 111.68(13) . . ?
C61 P2 C62 105.42(13) . . ?
C83 P2 C61 104.79(13) . . ?
C83 P2 C62 109.04(13) . . ?
C4 N1 C5 125.6(3) . . ?
C18 N1 C4 108.5(2) . . ?
C18 N1 C5 125.9(3) . . ?
C11 N2 C10 126.1(3) . . ?
C39 N2 C10 125.3(3) . . ?
C39 N2 C11 108.6(3) . . ?
C24 N3 C23 126.0(2) . . ?
C24 N3 C31 108.2(3) . . ?
C31 N3 C23 125.8(3) . . ?
C58 N4 C59 125.7(2) . . ?
C58 N4 C95 108.6(2) . . ?
C95 N4 C59 125.7(3) . . ?
C65 N5 C64 126.2(2) . . ?
C65 N5 C101 108.1(2) . . ?
C101 N5 C64 125.6(2) . . ?
C73 N6 C81 125.7(2) . . ?
C78 N6 C73 108.6(2) . . ?
C78 N6 C81 125.6(2) . . ?
C2 C1 H1 119.7 . . ?
C53 C1 H1 119.7 . . ?
C53 C1 C2 120.7(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.9(3) . . ?
C4 C3 H3 121.1 . . ?
N1 C4 C54 108.5(3) . . ?
C3 C4 N1 130.2(3) . . ?
C3 C4 C54 121.3(3) . . ?
C6 C5 N1 119.3(3) . . ?
C52 C5 N1 121.2(3) . . ?
C52 C5 C6 119.6(3) . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 P1 116.3(2) . . ?
C6 C7 C50 119.4(3) . . ?
C50 C7 P1 124.3(2) . . ?
C9 C8 P1 116.7(2) . . ?
C9 C8 C49 118.9(3) . . ?
C49 C8 P1 123.9(2) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 N2 119.4(3) . . ?
C9 C10 C47 119.7(3) . . ?
C47 C10 N2 120.9(3) . . ?
C12 C11 N2 129.8(3) . . ?
C12 C11 C45 122.0(3) . . ?
C45 C11 N2 108.2(3) . . ?
C11 C12 H12 121.5 . . ?
C13 C12 C11 117.0(4) . . ?
C13 C12 H12 121.5 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.8(4) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 119.4 . . ?
C46 C14 C13 121.3(4) . . ?
C46 C14 H14 119.4 . . ?
C16 C15 H15 119.6 . . ?
C16 C15 C20 120.8(3) . . ?
C20 C15 H15 119.6 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.0(3) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C18 119.6(3) . . ?
C16 C17 C54 133.0(3) . . ?
C18 C17 C54 107.3(3) . . ?
N1 C18 C17 108.6(3) . . ?
C19 C18 N1 129.7(3) . . ?
C19 C18 C17 121.7(3) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 C18 117.8(3) . . ?
C20 C19 H19 121.1 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.0(3) . . ?
C19 C20 H20 119.5 . . ?
C22 C21 P1 116.6(2) . . ?
C22 C21 C38 119.7(3) . . ?
C38 C21 P1 123.7(2) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 N3 120.0(3) . . ?
C36 C23 N3 120.0(3) . . ?
C36 C23 C22 120.1(3) . . ?
N3 C24 C25 108.6(3) . . ?
C35 C24 N3 129.4(3) . . ?
C35 C24 C25 122.0(3) . . ?
C24 C25 C26 107.2(3) . . ?
C32 C25 C24 118.5(3) . . ?
C32 C25 C26 134.3(3) . . ?
C27 C26 C25 134.3(3) . . ?
C27 C26 C31 118.8(3) . . ?
C31 C26 C25 106.9(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(4) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.4(3) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 121.1 . . ?
C29 C30 C31 117.9(3) . . ?
C31 C30 H30 121.1 . . ?
N3 C31 C26 109.1(3) . . ?
C30 C31 N3 129.1(3) . . ?
C30 C31 C26 121.8(3) . . ?
C25 C32 H32 120.3 . . ?
C33 C32 C25 119.4(3) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.1(3) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.1(3) . . ?
C35 C34 H34 119.5 . . ?
C24 C35 H35 121.1 . . ?
C34 C35 C24 117.9(3) . . ?
C34 C35 H35 121.1 . . ?
C23 C36 H36 120.0 . . ?
C37 C36 C23 119.9(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C21 C38 H38 119.9 . . ?
C37 C38 C21 120.1(3) . . ?
C37 C38 H38 119.9 . . ?
N2 C39 C40 108.4(3) . . ?
C44 C39 N2 129.1(3) . . ?
C44 C39 C40 122.4(3) . . ?
C39 C40 C45 107.4(3) . . ?
C41 C40 C39 118.9(3) . . ?
C41 C40 C45 133.7(3) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(4) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.5(4) . . ?
C44 C43 H43 119.3 . . ?
C39 C44 C43 116.9(4) . . ?
C39 C44 H44 121.6 . . ?
C43 C44 H44 121.6 . . ?
C11 C45 C40 107.5(3) . . ?
C11 C45 C46 119.6(3) . . ?
C46 C45 C40 132.9(3) . . ?
C14 C46 C45 118.3(4) . . ?
C14 C46 H46 120.9 . . ?
C45 C46 H46 120.9 . . ?
C10 C47 H47 120.3 . . ?
C48 C47 C10 119.3(3) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.3 . . ?
C47 C48 C49 121.3(3) . . ?
C49 C48 H48 119.3 . . ?
C8 C49 H49 120.1 . . ?
C48 C49 C8 119.7(3) . . ?
C48 C49 H49 120.1 . . ?
C7 C50 H50 120.1 . . ?
C51 C50 C7 119.8(3) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.2(3) . . ?
C52 C51 H51 119.9 . . ?
C5 C52 C51 120.4(3) . . ?
C5 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C1 C53 H53 120.3 . . ?
C1 C53 C54 119.4(3) . . ?
C54 C53 H53 120.3 . . ?
C4 C54 C17 107.1(3) . . ?
C53 C54 C4 119.1(3) . . ?
C53 C54 C17 133.8(3) . . ?
C56 C55 H55 119.6 . . ?
C56 C55 C96 120.9(3) . . ?
C96 C55 H55 119.6 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.4(3) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 C58 118.9(3) . . ?
C56 C57 C90 134.0(3) . . ?
C58 C57 C90 107.0(3) . . ?
N4 C58 C57 108.4(3) . . ?
C97 C58 N4 129.7(3) . . ?
C97 C58 C57 121.8(3) . . ?
C60 C59 N4 120.1(3) . . ?
C60 C59 C87 119.9(3) . . ?
C87 C59 N4 120.0(3) . . ?
C59 C60 H60 119.8 . . ?
C59 C60 C61 120.5(3) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 P2 117.0(2) . . ?
C60 C61 C89 119.3(3) . . ?
C89 C61 P2 123.7(2) . . ?
C63 C62 P2 117.05(19) . . ?
C63 C62 C100 119.5(3) . . ?
C100 C62 P2 122.9(2) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 C62 121.0(2) . . ?
C64 C63 H63 119.5 . . ?
C63 C64 N5 120.1(2) . . ?
C63 C64 C98 119.4(3) . . ?
C98 C64 N5 120.5(2) . . ?
N5 C65 C107 109.0(3) . . ?
C66 C65 N5 128.9(3) . . ?
C66 C65 C107 121.9(3) . . ?
C65 C66 H66 121.3 . . ?
C67 C66 C65 117.3(3) . . ?
C67 C66 H66 121.3 . . ?
C66 C67 H67 119.2 . . ?
C66 C67 C68 121.6(3) . . ?
C68 C67 H67 119.2 . . ?
C67 C68 H68 119.5 . . ?
C108 C68 C67 120.9(3) . . ?
C108 C68 H68 119.5 . . ?
C70 C69 H69 119.5 . . ?
C70 C69 C80 120.9(3) . . ?
C80 C69 H69 119.5 . . ?
C69 C70 H70 120.6 . . ?
C69 C70 C71 118.7(3) . . ?
C71 C70 H70 120.6 . . ?
C70 C71 C72 133.0(3) . . ?
C70 C71 C78 119.7(3) . . ?
C78 C71 C72 107.3(3) . . ?
C73 C72 C71 107.4(3) . . ?
C77 C72 C71 132.8(3) . . ?
C77 C72 C73 119.8(3) . . ?
C72 C73 N6 108.2(2) . . ?
C74 C73 N6 130.3(3) . . ?
C74 C73 C72 121.4(3) . . ?
C73 C74 H74 121.3 . . ?
C75 C74 C73 117.4(3) . . ?
C75 C74 H74 121.3 . . ?
C74 C75 H75 119.0 . . ?
C74 C75 C76 122.0(3) . . ?
C76 C75 H75 119.0 . . ?
C75 C76 H76 119.9 . . ?
C77 C76 C75 120.1(3) . . ?
C77 C76 H76 119.9 . . ?
C72 C77 H77 120.4 . . ?
C76 C77 C72 119.2(3) . . ?
C76 C77 H77 120.4 . . ?
C71 C78 N6 108.4(3) . . ?
C79 C78 N6 129.7(3) . . ?
C79 C78 C71 121.9(3) . . ?
C78 C79 H79 121.6 . . ?
C80 C79 C78 116.7(3) . . ?
C80 C79 H79 121.6 . . ?
C69 C80 H80 119.0 . . ?
C79 C80 C69 122.0(3) . . ?
C79 C80 H80 119.0 . . ?
C82 C81 N6 120.1(3) . . ?
C86 C81 N6 120.2(3) . . ?
C86 C81 C82 119.7(3) . . ?
C81 C82 H82 120.3 . . ?
C83 C82 C81 119.5(3) . . ?
C83 C82 H82 120.3 . . ?
C82 C83 P2 117.1(2) . . ?
C84 C83 P2 122.9(2) . . ?
C84 C83 C82 119.9(3) . . ?
C83 C84 H84 119.8 . . ?
C85 C84 C83 120.5(3) . . ?
C85 C84 H84 119.8 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.0(3) . . ?
C86 C85 H85 120.0 . . ?
C81 C86 H86 119.8 . . ?
C85 C86 C81 120.4(3) . . ?
C85 C86 H86 119.8 . . ?
C59 C87 H87 120.2 . . ?
C88 C87 C59 119.6(3) . . ?
C88 C87 H87 120.2 . . ?
C87 C88 H88 119.7 . . ?
C89 C88 C87 120.6(3) . . ?
C89 C88 H88 119.7 . . ?
C61 C89 H89 120.0 . . ?
C88 C89 C61 120.1(3) . . ?
C88 C89 H89 120.0 . . ?
C91 C90 C57 133.3(3) . . ?
C91 C90 C95 118.9(4) . . ?
C95 C90 C57 107.7(3) . . ?
C90 C91 H91 120.7 . . ?
C92 C91 C90 118.6(4) . . ?
C92 C91 H91 120.7 . . ?
C91 C92 H92 119.1 . . ?
C91 C92 C93 121.7(3) . . ?
C93 C92 H92 119.1 . . ?
C92 C93 H93 119.6 . . ?
C92 C93 C94 120.7(4) . . ?
C94 C93 H93 119.6 . . ?
C93 C94 H94 120.9 . . ?
C95 C94 C93 118.1(3) . . ?
C95 C94 H94 120.9 . . ?
N4 C95 C90 108.2(3) . . ?
C94 C95 N4 129.8(3) . . ?
C94 C95 C90 121.9(3) . . ?
C55 C96 H96 119.3 . . ?
C97 C96 C55 121.4(4) . . ?
C97 C96 H96 119.3 . . ?
C58 C97 H97 121.3 . . ?
C96 C97 C58 117.4(3) . . ?
C96 C97 H97 121.3 . . ?
C64 C98 H98 120.0 . . ?
C99 C98 C64 120.0(3) . . ?
C99 C98 H98 120.0 . . ?
C98 C99 H99 119.6 . . ?
C98 C99 C100 120.8(3) . . ?
C100 C99 H99 119.6 . . ?
C62 C100 H100 120.4 . . ?
C99 C100 C62 119.3(3) . . ?
C99 C100 H100 120.4 . . ?
C102 C101 N5 129.0(3) . . ?
C102 C101 C106 121.8(3) . . ?
C106 C101 N5 109.1(3) . . ?
C101 C102 H102 121.4 . . ?
C101 C102 C103 117.2(3) . . ?
C103 C102 H102 121.4 . . ?
C102 C103 H103 119.2 . . ?
C104 C103 C102 121.6(3) . . ?
C104 C103 H103 119.2 . . ?
C103 C104 H104 119.3 . . ?
C103 C104 C105 121.4(3) . . ?
C105 C104 H104 119.3 . . ?
C104 C105 H105 121.0 . . ?
C104 C105 C106 118.0(3) . . ?
C106 C105 H105 121.0 . . ?
C101 C106 C105 119.9(3) . . ?
C101 C106 C107 107.0(3) . . ?
C105 C106 C107 133.1(3) . . ?
C65 C107 C106 106.8(3) . . ?
C108 C107 C65 119.5(3) . . ?
C108 C107 C106 133.7(3) . . ?
C68 C108 C107 118.8(3) . . ?
C68 C108 H108 120.6 . . ?
C107 C108 H108 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C7 C50 C51 -178.1(2) . . . . ?
P1 C8 C9 C10 -173.9(2) . . . . ?
P1 C8 C49 C48 171.7(2) . . . . ?
P1 C21 C22 C23 178.6(2) . . . . ?
P1 C21 C38 C37 -177.8(2) . . . . ?
P2 C61 C89 C88 174.3(2) . . . . ?
P2 C62 C63 C64 172.7(2) . . . . ?
P2 C62 C100 C99 -171.4(3) . . . . ?
P2 C83 C84 C85 -174.9(2) . . . . ?
O1 P1 C7 C6 16.0(3) . . . . ?
O1 P1 C7 C50 -164.8(2) . . . . ?
O1 P1 C8 C9 72.8(3) . . . . ?
O1 P1 C8 C49 -99.0(3) . . . . ?
O1 P1 C21 C22 3.1(2) . . . . ?
O1 P1 C21 C38 -178.2(2) . . . . ?
O2 P2 C61 C60 -18.2(3) . . . . ?
O2 P2 C61 C89 164.7(2) . . . . ?
O2 P2 C62 C63 -74.2(3) . . . . ?
O2 P2 C62 C100 97.9(3) . . . . ?
O2 P2 C83 C82 -0.3(2) . . . . ?
O2 P2 C83 C84 176.1(2) . . . . ?
N1 C4 C54 C17 -1.8(3) . . . . ?
N1 C4 C54 C53 179.8(3) . . . . ?
N1 C5 C6 C7 -178.4(3) . . . . ?
N1 C5 C52 C51 -179.8(3) . . . . ?
N1 C18 C19 C20 -177.6(3) . . . . ?
N2 C10 C47 C48 179.8(3) . . . . ?
N2 C11 C12 C13 178.3(3) . . . . ?
N2 C11 C45 C40 -0.8(3) . . . . ?
N2 C11 C45 C46 -179.7(3) . . . . ?
N2 C39 C40 C41 -179.3(3) . . . . ?
N2 C39 C40 C45 -0.7(3) . . . . ?
N2 C39 C44 C43 177.4(3) . . . . ?
N3 C23 C36 C37 -178.9(3) . . . . ?
N3 C24 C25 C26 -0.2(3) . . . . ?
N3 C24 C25 C32 179.9(3) . . . . ?
N3 C24 C35 C34 -178.4(3) . . . . ?
N4 C58 C97 C96 175.8(3) . . . . ?
N4 C59 C60 C61 -179.9(3) . . . . ?
N4 C59 C87 C88 178.2(3) . . . . ?
N5 C64 C98 C99 178.6(3) . . . . ?
N5 C65 C66 C67 -175.4(3) . . . . ?
N5 C65 C107 C106 0.2(3) . . . . ?
N5 C65 C107 C108 177.8(3) . . . . ?
N5 C101 C102 C103 -178.8(3) . . . . ?
N5 C101 C106 C105 179.8(3) . . . . ?
N5 C101 C106 C107 0.7(3) . . . . ?
N6 C73 C74 C75 176.1(3) . . . . ?
N6 C78 C79 C80 179.4(3) . . . . ?
N6 C81 C82 C83 -178.6(2) . . . . ?
N6 C81 C86 C85 -179.4(3) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C1 C53 C54 C4 1.0(5) . . . . ?
C1 C53 C54 C17 -176.8(4) . . . . ?
C2 C1 C53 C54 0.8(6) . . . . ?
C2 C3 C4 N1 179.4(3) . . . . ?
C2 C3 C4 C54 2.7(5) . . . . ?
C3 C4 C54 C17 175.6(3) . . . . ?
C3 C4 C54 C53 -2.8(5) . . . . ?
C4 N1 C5 C6 -137.6(3) . . . . ?
C4 N1 C5 C52 42.9(4) . . . . ?
C4 N1 C18 C17 -0.9(3) . . . . ?
C4 N1 C18 C19 179.6(3) . . . . ?
C5 N1 C4 C3 4.5(5) . . . . ?
C5 N1 C4 C54 -178.4(3) . . . . ?
C5 N1 C18 C17 179.2(3) . . . . ?
C5 N1 C18 C19 -0.3(5) . . . . ?
C5 C6 C7 P1 177.3(2) . . . . ?
C5 C6 C7 C50 -2.0(4) . . . . ?
C6 C5 C52 C51 0.6(5) . . . . ?
C6 C7 C50 C51 1.1(4) . . . . ?
C7 P1 C8 C9 -49.6(3) . . . . ?
C7 P1 C8 C49 138.6(3) . . . . ?
C7 P1 C21 C22 126.4(2) . . . . ?
C7 P1 C21 C38 -54.8(3) . . . . ?
C7 C50 C51 C52 0.6(5) . . . . ?
C8 P1 C7 C6 138.9(2) . . . . ?
C8 P1 C7 C50 -41.9(3) . . . . ?
C8 P1 C21 C22 -121.1(2) . . . . ?
C8 P1 C21 C38 57.6(3) . . . . ?
C8 C9 C10 N2 -178.0(3) . . . . ?
C8 C9 C10 C47 1.5(5) . . . . ?
C9 C8 C49 C48 0.1(5) . . . . ?
C9 C10 C47 C48 0.4(5) . . . . ?
C10 N2 C11 C12 3.4(5) . . . . ?
C10 N2 C11 C45 -179.3(3) . . . . ?
C10 N2 C39 C40 179.9(3) . . . . ?
C10 N2 C39 C44 3.6(5) . . . . ?
C10 C47 C48 C49 -2.0(5) . . . . ?
C11 N2 C10 C9 -130.7(3) . . . . ?
C11 N2 C10 C47 49.8(4) . . . . ?
C11 N2 C39 C40 0.2(3) . . . . ?
C11 N2 C39 C44 -176.0(3) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C11 C45 C46 C14 1.6(5) . . . . ?
C12 C11 C45 C40 176.8(3) . . . . ?
C12 C11 C45 C46 -2.1(5) . . . . ?
C12 C13 C14 C46 -0.5(6) . . . . ?
C13 C14 C46 C45 -0.3(5) . . . . ?
C15 C16 C17 C18 0.6(5) . . . . ?
C15 C16 C17 C54 178.5(3) . . . . ?
C16 C15 C20 C19 0.2(5) . . . . ?
C16 C17 C18 N1 178.1(3) . . . . ?
C16 C17 C18 C19 -2.3(5) . . . . ?
C16 C17 C54 C4 -176.8(3) . . . . ?
C16 C17 C54 C53 1.3(6) . . . . ?
C17 C18 C19 C20 2.9(5) . . . . ?
C18 N1 C4 C3 -175.4(3) . . . . ?
C18 N1 C4 C54 1.7(3) . . . . ?
C18 N1 C5 C6 42.3(4) . . . . ?
C18 N1 C5 C52 -137.2(3) . . . . ?
C18 C17 C54 C4 1.3(3) . . . . ?
C18 C17 C54 C53 179.3(4) . . . . ?
C18 C19 C20 C15 -1.8(5) . . . . ?
C20 C15 C16 C17 0.4(5) . . . . ?
C21 P1 C7 C6 -107.3(2) . . . . ?
C21 P1 C7 C50 71.9(3) . . . . ?
C21 P1 C8 C9 -163.7(2) . . . . ?
C21 P1 C8 C49 24.5(3) . . . . ?
C21 C22 C23 N3 179.3(2) . . . . ?
C21 C22 C23 C36 -0.9(4) . . . . ?
C22 C21 C38 C37 0.8(4) . . . . ?
C22 C23 C36 C37 1.2(4) . . . . ?
C23 N3 C24 C25 -178.5(3) . . . . ?
C23 N3 C24 C35 0.6(5) . . . . ?
C23 N3 C31 C26 178.9(3) . . . . ?
C23 N3 C31 C30 -3.4(5) . . . . ?
C23 C36 C37 C38 -0.5(5) . . . . ?
C24 N3 C23 C22 -54.3(4) . . . . ?
C24 N3 C23 C36 125.8(3) . . . . ?
C24 N3 C31 C26 0.8(3) . . . . ?
C24 N3 C31 C30 178.5(3) . . . . ?
C24 C25 C26 C27 -178.3(4) . . . . ?
C24 C25 C26 C31 0.6(3) . . . . ?
C24 C25 C32 C33 -1.4(5) . . . . ?
C25 C24 C35 C34 0.6(5) . . . . ?
C25 C26 C27 C28 177.8(3) . . . . ?
C25 C26 C31 N3 -0.9(3) . . . . ?
C25 C26 C31 C30 -178.8(3) . . . . ?
C25 C32 C33 C34 0.9(5) . . . . ?
C26 C25 C32 C33 178.6(3) . . . . ?
C26 C27 C28 C29 0.8(5) . . . . ?
C27 C26 C31 N3 178.2(3) . . . . ?
C27 C26 C31 C30 0.3(5) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
C28 C29 C30 C31 -0.9(5) . . . . ?
C29 C30 C31 N3 -176.8(3) . . . . ?
C29 C30 C31 C26 0.6(5) . . . . ?
C31 N3 C23 C22 127.9(3) . . . . ?
C31 N3 C23 C36 -52.0(4) . . . . ?
C31 N3 C24 C25 -0.4(3) . . . . ?
C31 N3 C24 C35 178.7(3) . . . . ?
C31 C26 C27 C28 -1.0(5) . . . . ?
C32 C25 C26 C27 1.7(6) . . . . ?
C32 C25 C26 C31 -179.4(3) . . . . ?
C32 C33 C34 C35 0.4(5) . . . . ?
C33 C34 C35 C24 -1.1(5) . . . . ?
C35 C24 C25 C26 -179.3(3) . . . . ?
C35 C24 C25 C32 0.7(5) . . . . ?
C36 C37 C38 C21 -0.5(5) . . . . ?
C38 C21 C22 C23 -0.1(4) . . . . ?
C39 N2 C10 C9 49.7(4) . . . . ?
C39 N2 C10 C47 -129.8(3) . . . . ?
C39 N2 C11 C12 -177.0(3) . . . . ?
C39 N2 C11 C45 0.4(3) . . . . ?
C39 C40 C41 C42 2.1(5) . . . . ?
C39 C40 C45 C11 0.9(3) . . . . ?
C39 C40 C45 C46 179.7(3) . . . . ?
C40 C39 C44 C43 1.7(5) . . . . ?
C40 C41 C42 C43 -0.4(6) . . . . ?
C40 C45 C46 C14 -177.0(3) . . . . ?
C41 C40 C45 C11 179.3(4) . . . . ?
C41 C40 C45 C46 -2.0(6) . . . . ?
C41 C42 C43 C44 -0.7(6) . . . . ?
C42 C43 C44 C39 0.1(5) . . . . ?
C44 C39 C40 C41 -2.8(5) . . . . ?
C44 C39 C40 C45 175.9(3) . . . . ?
C45 C11 C12 C13 1.3(5) . . . . ?
C45 C40 C41 C42 -176.1(4) . . . . ?
C47 C48 C49 C8 1.8(5) . . . . ?
C49 C8 C9 C10 -1.7(5) . . . . ?
C50 C51 C52 C5 -1.5(5) . . . . ?
C52 C5 C6 C7 1.1(4) . . . . ?
C53 C1 C2 C3 -0.9(6) . . . . ?
C54 C17 C18 N1 -0.2(3) . . . . ?
C54 C17 C18 C19 179.3(3) . . . . ?
C55 C56 C57 C58 -0.2(5) . . . . ?
C55 C56 C57 C90 -176.2(3) . . . . ?
C55 C96 C97 C58 1.7(5) . . . . ?
C56 C55 C96 C97 1.6(5) . . . . ?
C56 C57 C58 N4 -176.5(3) . . . . ?
C56 C57 C58 C97 3.6(5) . . . . ?
C56 C57 C90 C91 -1.8(7) . . . . ?
C56 C57 C90 C95 174.6(3) . . . . ?
C57 C58 C97 C96 -4.3(5) . . . . ?
C57 C90 C91 C92 175.7(4) . . . . ?
C57 C90 C95 N4 2.3(4) . . . . ?
C57 C90 C95 C94 -174.5(3) . . . . ?
C58 N4 C59 C60 -41.9(4) . . . . ?
C58 N4 C59 C87 139.1(3) . . . . ?
C58 N4 C95 C90 -2.0(3) . . . . ?
C58 N4 C95 C94 174.4(3) . . . . ?
C58 C57 C90 C91 -178.1(3) . . . . ?
C58 C57 C90 C95 -1.7(4) . . . . ?
C59 N4 C58 C57 178.4(3) . . . . ?
C59 N4 C58 C97 -1.8(5) . . . . ?
C59 N4 C95 C90 -179.4(3) . . . . ?
C59 N4 C95 C94 -3.0(5) . . . . ?
C59 C60 C61 P2 -174.6(2) . . . . ?
C59 C60 C61 C89 2.6(4) . . . . ?
C59 C87 C88 C89 0.6(5) . . . . ?
C60 C59 C87 C88 -0.7(5) . . . . ?
C60 C61 C89 C88 -2.7(5) . . . . ?
C61 P2 C62 C63 48.9(3) . . . . ?
C61 P2 C62 C100 -139.0(3) . . . . ?
C61 P2 C83 C82 -122.1(2) . . . . ?
C61 P2 C83 C84 54.2(3) . . . . ?
C62 P2 C61 C60 -141.8(2) . . . . ?
C62 P2 C61 C89 41.1(3) . . . . ?
C62 P2 C83 C82 125.4(2) . . . . ?
C62 P2 C83 C84 -58.3(3) . . . . ?
C62 C63 C64 N5 -179.8(3) . . . . ?
C62 C63 C64 C98 0.1(5) . . . . ?
C63 C62 C100 C99 0.5(5) . . . . ?
C63 C64 C98 C99 -1.2(5) . . . . ?
C64 N5 C65 C66 -0.7(5) . . . . ?
C64 N5 C65 C107 -176.4(3) . . . . ?
C64 N5 C101 C102 -5.5(5) . . . . ?
C64 N5 C101 C106 176.1(3) . . . . ?
C64 C98 C99 C100 2.0(5) . . . . ?
C65 N5 C64 C63 -53.1(4) . . . . ?
C65 N5 C64 C98 127.0(3) . . . . ?
C65 N5 C101 C102 177.8(3) . . . . ?
C65 N5 C101 C106 -0.6(3) . . . . ?
C65 C66 C67 C68 -1.0(5) . . . . ?
C65 C107 C108 C68 -2.1(5) . . . . ?
C66 C65 C107 C106 -175.9(3) . . . . ?
C66 C65 C107 C108 1.7(5) . . . . ?
C66 C67 C68 C108 0.6(6) . . . . ?
C67 C68 C108 C107 1.0(5) . . . . ?
C69 C70 C71 C72 177.8(3) . . . . ?
C69 C70 C71 C78 -1.7(5) . . . . ?
C70 C69 C80 C79 0.2(5) . . . . ?
C70 C71 C72 C73 178.5(3) . . . . ?
C70 C71 C72 C77 -4.5(6) . . . . ?
C70 C71 C78 N6 -178.2(3) . . . . ?
C70 C71 C78 C79 0.7(5) . . . . ?
C71 C72 C73 N6 1.1(3) . . . . ?
C71 C72 C73 C74 178.0(3) . . . . ?
C71 C72 C77 C76 -177.3(3) . . . . ?
C71 C78 C79 C80 0.7(4) . . . . ?
C72 C71 C78 N6 2.2(3) . . . . ?
C72 C71 C78 C79 -178.9(3) . . . . ?
C72 C73 C74 C75 0.0(5) . . . . ?
C73 N6 C78 C71 -1.6(3) . . . . ?
C73 N6 C78 C79 179.6(3) . . . . ?
C73 N6 C81 C82 46.6(4) . . . . ?
C73 N6 C81 C86 -131.7(3) . . . . ?
C73 C72 C77 C76 -0.6(5) . . . . ?
C73 C74 C75 C76 -0.4(5) . . . . ?
C74 C75 C76 C77 0.3(5) . . . . ?
C75 C76 C77 C72 0.2(5) . . . . ?
C77 C72 C73 N6 -176.4(3) . . . . ?
C77 C72 C73 C74 0.5(5) . . . . ?
C78 N6 C73 C72 0.3(3) . . . . ?
C78 N6 C73 C74 -176.3(3) . . . . ?
C78 N6 C81 C82 -138.4(3) . . . . ?
C78 N6 C81 C86 43.3(4) . . . . ?
C78 C71 C72 C73 -2.0(3) . . . . ?
C78 C71 C72 C77 175.0(3) . . . . ?
C78 C79 C80 C69 -1.2(5) . . . . ?
C80 C69 C70 C71 1.3(5) . . . . ?
C81 N6 C73 C72 176.0(3) . . . . ?
C81 N6 C73 C74 -0.6(5) . . . . ?
C81 N6 C78 C71 -177.3(3) . . . . ?
C81 N6 C78 C79 3.9(5) . . . . ?
C81 C82 C83 P2 174.95(19) . . . . ?
C81 C82 C83 C84 -1.5(4) . . . . ?
C82 C81 C86 C85 2.3(4) . . . . ?
C82 C83 C84 C85 1.3(4) . . . . ?
C83 P2 C61 C60 103.2(2) . . . . ?
C83 P2 C61 C89 -73.9(3) . . . . ?
C83 P2 C62 C63 160.9(2) . . . . ?
C83 P2 C62 C100 -26.9(3) . . . . ?
C83 C84 C85 C86 0.7(5) . . . . ?
C84 C85 C86 C81 -2.5(5) . . . . ?
C86 C81 C82 C83 -0.3(4) . . . . ?
C87 C59 C60 C61 -0.9(4) . . . . ?
C87 C88 C89 C61 1.1(5) . . . . ?
C90 C57 C58 N4 0.5(3) . . . . ?
C90 C57 C58 C97 -179.4(3) . . . . ?
C90 C91 C92 C93 -1.8(6) . . . . ?
C91 C90 C95 N4 179.3(3) . . . . ?
C91 C90 C95 C94 2.5(5) . . . . ?
C91 C92 C93 C94 1.9(6) . . . . ?
C92 C93 C94 C95 0.3(6) . . . . ?
C93 C94 C95 N4 -178.4(3) . . . . ?
C93 C94 C95 C90 -2.4(5) . . . . ?
C95 N4 C58 C57 0.9(3) . . . . ?
C95 N4 C58 C97 -179.2(3) . . . . ?
C95 N4 C59 C60 135.1(3) . . . . ?
C95 N4 C59 C87 -43.8(4) . . . . ?
C95 C90 C91 C92 -0.4(5) . . . . ?
C96 C55 C56 C57 -2.3(5) . . . . ?
C98 C99 C100 C62 -1.7(5) . . . . ?
C100 C62 C63 C64 0.3(5) . . . . ?
C101 N5 C64 C63 130.8(3) . . . . ?
C101 N5 C64 C98 -49.1(4) . . . . ?
C101 N5 C65 C66 176.0(3) . . . . ?
C101 N5 C65 C107 0.2(3) . . . . ?
C101 C102 C103 C104 -0.5(5) . . . . ?
C101 C106 C107 C65 -0.5(3) . . . . ?
C101 C106 C107 C108 -177.7(3) . . . . ?
C102 C101 C106 C105 1.3(4) . . . . ?
C102 C101 C106 C107 -177.8(3) . . . . ?
C102 C103 C104 C105 0.9(5) . . . . ?
C103 C104 C105 C106 -0.2(5) . . . . ?
C104 C105 C106 C101 -0.9(4) . . . . ?
C104 C105 C106 C107 178.0(3) . . . . ?
C105 C106 C107 C65 -179.5(3) . . . . ?
C105 C106 C107 C108 3.4(6) . . . . ?
C106 C101 C102 C103 -0.6(4) . . . . ?
C106 C107 C108 C68 174.8(3) . . . . ?
C107 C65 C66 C67 -0.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
