# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2249742'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-03-18 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H58 Cs N4 P'
_chemical_formula_sum            'C45 H58 Cs N4 P'
_chemical_formula_weight         818.83

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'
Cs Cs -0.3680 2.1192 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.1165(5)
_cell_length_b                   13.9157(8)
_cell_length_c                   13.0991(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.688(5)
_cell_angle_gamma                90
_cell_volume                     2201.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7271
_cell_measurement_theta_min      2.928
_cell_measurement_theta_max      28.951

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    0.911
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18556
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.928
_diffrn_reflns_theta_max         28.951
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.784
_diffrn_reflns_point_group_measured_fraction_full 0.944
_reflns_number_total             9119
_reflns_number_gt                7683
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.713
_reflns_Friedel_fraction_max     0.680
_reflns_Friedel_fraction_full    0.886

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP 3'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.017(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9119
_refine_ls_number_parameters     473
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0658
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cs1 Cs 0.57512(2) 0.37793(2) 0.55694(2) 0.04964(9) Uani 1 1 d . . . . .
P1 P 0.63297(7) 0.55904(6) 0.75368(7) 0.0266(2) Uani 1 1 d . . . . .
N1 N 0.6048(2) 0.5989(2) 0.6354(2) 0.0296(7) Uani 1 1 d . . . . .
N4 N 0.8747(2) 0.4903(2) 0.8637(2) 0.0298(7) Uani 1 1 d . . . . .
N3 N 0.8725(2) 0.3615(2) 0.7674(2) 0.0341(8) Uani 1 1 d . . . . .
N2 N 0.7167(2) 0.4601(2) 0.7354(2) 0.0304(7) Uani 1 1 d . . . . .
C29 C 0.9133(3) 0.6608(3) 0.8525(3) 0.0357(9) Uani 1 1 d . . . . .
C28 C 0.8611(3) 0.5867(3) 0.9005(3) 0.0288(8) Uani 1 1 d . . . . .
C15 C 0.9699(3) 0.4366(3) 0.8924(3) 0.0419(10) Uani 1 1 d . . . . .
H15 H 1.024803 0.452959 0.943229 0.050 Uiso 1 1 calc R U . . .
C1 C 0.6193(3) 0.6943(3) 0.6125(3) 0.0277(8) Uani 1 1 d . . . . .
C40 C 0.5054(3) 0.4888(3) 0.7703(3) 0.0313(8) Uani 1 1 d . . . . .
C13 C 0.8107(3) 0.4436(3) 0.7856(3) 0.0273(8) Uani 1 1 d . . . . .
C7 C 0.6837(3) 0.6370(3) 0.4443(3) 0.0425(10) Uani 1 1 d . . . . .
H7 H 0.711888 0.581685 0.484762 0.051 Uiso 1 1 calc R U . . .
C45 C 0.5039(3) 0.4122(3) 0.8381(3) 0.0507(12) Uani 1 1 d . . . . .
H45 H 0.570025 0.391307 0.872063 0.061 Uiso 1 1 calc R U . . .
C21 C 0.8567(3) 0.3075(3) 0.5902(3) 0.0365(9) Uani 1 1 d . . . . .
C2 C 0.6651(3) 0.7176(3) 0.5183(3) 0.0298(8) Uani 1 1 d . . . . .
C6 C 0.5883(3) 0.7738(3) 0.6736(3) 0.0316(8) Uani 1 1 d . . . . .
C32 C 0.7945(3) 0.6928(3) 1.0239(3) 0.0439(10) Uani 1 1 d . . . . .
H32 H 0.757565 0.703803 1.082327 0.053 Uiso 1 1 calc R U . . .
C33 C 0.8019(3) 0.6008(3) 0.9863(3) 0.0348(9) Uani 1 1 d . . . . .
C41 C 0.4047(3) 0.5168(3) 0.7207(3) 0.0387(9) Uani 1 1 d . . . . .
H41 H 0.403207 0.567468 0.674225 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5115(3) 0.7623(3) 0.7596(3) 0.0399(9) Uani 1 1 d . . . . .
H10 H 0.504435 0.693249 0.772054 0.048 Uiso 1 1 calc R U . . .
C14 C 0.9681(3) 0.3583(3) 0.8345(3) 0.0435(11) Uani 1 1 d . . . . .
H14 H 1.021160 0.309885 0.838000 0.052 Uiso 1 1 calc R U . . .
C3 C 0.6947(3) 0.8111(3) 0.4971(3) 0.0368(9) Uani 1 1 d . . . . .
H3 H 0.727072 0.824147 0.436624 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3957(3) 0.7996(4) 0.7251(4) 0.0573(13) Uani 1 1 d . . . . .
H11A H 0.399483 0.867079 0.710490 0.086 Uiso 1 1 calc R U . . .
H11B H 0.347386 0.789330 0.778622 0.086 Uiso 1 1 calc R U . . .
H11C H 0.367574 0.765843 0.664589 0.086 Uiso 1 1 calc R U . . .
C31 C 0.8416(3) 0.7688(3) 0.9757(4) 0.0499(12) Uani 1 1 d . . . . .
H31 H 0.833240 0.830894 1.000060 0.060 Uiso 1 1 calc R U . . .
C16 C 0.8392(3) 0.2899(3) 0.6926(3) 0.0361(9) Uani 1 1 d . . . . .
C25 C 0.9073(3) 0.4007(3) 0.5571(3) 0.0455(11) Uani 1 1 d . . . . .
H25 H 0.876719 0.452519 0.596834 0.055 Uiso 1 1 calc R U . . .
C30 C 0.9006(3) 0.7535(3) 0.8920(4) 0.0481(11) Uani 1 1 d . . . . .
H30 H 0.932733 0.805473 0.860976 0.058 Uiso 1 1 calc R U . . .
C34 C 0.9796(3) 0.6454(3) 0.7604(3) 0.0487(11) Uani 1 1 d . . . . .
H34 H 0.986896 0.575812 0.751929 0.058 Uiso 1 1 calc R U . . .
C20 C 0.8244(4) 0.2367(3) 0.5198(4) 0.0536(12) Uani 1 1 d . . . . .
H20 H 0.834510 0.246336 0.450938 0.064 Uiso 1 1 calc R U . . .
C42 C 0.3064(3) 0.4712(3) 0.7387(4) 0.0504(12) Uani 1 1 d . . . . .
H42 H 0.239978 0.491759 0.705066 0.061 Uiso 1 1 calc R U . . .
C4 C 0.6770(3) 0.8860(4) 0.5640(3) 0.0461(10) Uani 1 1 d . . . . .
H4 H 0.701932 0.947767 0.551542 0.055 Uiso 1 1 calc R U . . .
C5 C 0.6214(3) 0.8662(4) 0.6496(3) 0.0436(10) Uani 1 1 d . . . . .
H5 H 0.605552 0.916584 0.692710 0.052 Uiso 1 1 calc R U . . .
C37 C 0.7475(4) 0.5170(3) 1.0364(4) 0.0517(12) Uani 1 1 d . . . . .
H37 H 0.734604 0.466492 0.984677 0.062 Uiso 1 1 calc R U . . .
C43 C 0.3071(4) 0.3954(4) 0.8066(4) 0.0621(15) Uani 1 1 d . . . . .
H43 H 0.241510 0.364306 0.818777 0.074 Uiso 1 1 calc R U . . .
C44 C 0.4062(4) 0.3663(5) 0.8562(4) 0.0677(15) Uani 1 1 d . . . . .
H44 H 0.407320 0.315284 0.902193 0.081 Uiso 1 1 calc R U . . .
C8 C 0.7677(5) 0.6594(4) 0.3664(4) 0.0712(16) Uani 1 1 d . . . . .
H8A H 0.740680 0.711407 0.323187 0.107 Uiso 1 1 calc R U . . .
H8B H 0.777950 0.603497 0.325235 0.107 Uiso 1 1 calc R U . . .
H8C H 0.837107 0.677231 0.401907 0.107 Uiso 1 1 calc R U . . .
C22 C 0.7740(4) 0.1858(4) 0.8375(4) 0.0628(13) Uani 1 1 d . . . . .
H22 H 0.788240 0.246083 0.874988 0.075 Uiso 1 1 calc R U . . .
C26 C 1.0341(4) 0.4014(5) 0.5814(4) 0.0764(19) Uani 1 1 d . . . . .
H26A H 1.051258 0.391521 0.653437 0.115 Uiso 1 1 calc R U . . .
H26B H 1.063324 0.462210 0.561830 0.115 Uiso 1 1 calc R U . . .
H26C H 1.066639 0.350903 0.543876 0.115 Uiso 1 1 calc R U . . .
C19 C 0.7772(5) 0.1516(4) 0.5503(4) 0.0699(15) Uani 1 1 d . . . . .
H19 H 0.756313 0.104783 0.501766 0.084 Uiso 1 1 calc R U . . .
C17 C 0.7918(4) 0.2049(3) 0.7258(4) 0.0481(11) Uani 1 1 d . . . . .
C18 C 0.7612(5) 0.1361(4) 0.6507(4) 0.0700(15) Uani 1 1 d . . . . .
H18 H 0.729267 0.078730 0.669774 0.084 Uiso 1 1 calc R U . . .
C35 C 0.9193(4) 0.6828(5) 0.6636(4) 0.0824(19) Uani 1 1 d . . . . .
H35A H 0.849045 0.650924 0.652320 0.124 Uiso 1 1 calc R U . . .
H35B H 0.962609 0.670573 0.606811 0.124 Uiso 1 1 calc R U . . .
H35C H 0.907632 0.750702 0.669795 0.124 Uiso 1 1 calc R U . . .
C36 C 1.0959(4) 0.6855(5) 0.7775(5) 0.0776(17) Uani 1 1 d . . . . .
H36A H 1.092551 0.754161 0.783180 0.116 Uiso 1 1 calc R U . . .
H36B H 1.137208 0.668494 0.720636 0.116 Uiso 1 1 calc R U . . .
H36C H 1.131555 0.659108 0.839357 0.116 Uiso 1 1 calc R U . . .
C39 C 0.8241(5) 0.4754(5) 1.1246(5) 0.0864(19) Uani 1 1 d . . . . .
H39A H 0.890824 0.452105 1.098417 0.130 Uiso 1 1 calc R U . . .
H39B H 0.787313 0.423391 1.156061 0.130 Uiso 1 1 calc R U . . .
H39C H 0.842119 0.524616 1.174565 0.130 Uiso 1 1 calc R U . . .
C27 C 0.8819(4) 0.4248(4) 0.4438(4) 0.0606(13) Uani 1 1 d . . . . .
H27A H 0.917242 0.378715 0.402735 0.091 Uiso 1 1 calc R U . . .
H27B H 0.909098 0.487953 0.430390 0.091 Uiso 1 1 calc R U . . .
H27C H 0.803266 0.422857 0.427033 0.091 Uiso 1 1 calc R U . . .
C38 C 0.6347(4) 0.5446(4) 1.0733(5) 0.0742(16) Uani 1 1 d . . . . .
H38A H 0.645361 0.590044 1.128395 0.111 Uiso 1 1 calc R U . . .
H38B H 0.598970 0.488175 1.096921 0.111 Uiso 1 1 calc R U . . .
H38C H 0.589326 0.572853 1.017760 0.111 Uiso 1 1 calc R U . . .
C9 C 0.5747(5) 0.6075(4) 0.3884(4) 0.0708(15) Uani 1 1 d . . . . .
H9A H 0.522966 0.591163 0.437374 0.106 Uiso 1 1 calc R U . . .
H9B H 0.586213 0.552776 0.345926 0.106 Uiso 1 1 calc R U . . .
H9C H 0.545841 0.659789 0.346567 0.106 Uiso 1 1 calc R U . . .
C12 C 0.5539(4) 0.8073(5) 0.8596(4) 0.0753(16) Uani 1 1 d . . . . .
H12A H 0.624009 0.779217 0.882425 0.113 Uiso 1 1 calc R U . . .
H12B H 0.501969 0.796137 0.909827 0.113 Uiso 1 1 calc R U . . .
H12C H 0.562908 0.875177 0.850277 0.113 Uiso 1 1 calc R U . . .
C23 C 0.6550(5) 0.1566(5) 0.8510(5) 0.091(2) Uani 1 1 d . . . . .
H23A H 0.605407 0.203903 0.819684 0.136 Uiso 1 1 calc R U . . .
H23B H 0.644496 0.152234 0.922695 0.136 Uiso 1 1 calc R U . . .
H23C H 0.640051 0.095375 0.819124 0.136 Uiso 1 1 calc R U . . .
C24 C 0.8568(7) 0.1119(6) 0.8825(6) 0.111(3) Uani 1 1 d . . . . .
H24A H 0.841036 0.050565 0.851170 0.166 Uiso 1 1 calc R U . . .
H24B H 0.851294 0.107119 0.955017 0.166 Uiso 1 1 calc R U . . .
H24C H 0.930406 0.131517 0.869720 0.166 Uiso 1 1 calc R 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
Cs1 N2 3.010(3) . ?
Cs1 N1 3.253(3) . ?
Cs1 C4 3.326(4) 2_646 ?
Cs1 C40 3.360(4) . ?
Cs1 C3 3.416(4) 2_646 ?
Cs1 C5 3.459(4) 2_646 ?
Cs1 C21 3.543(4) . ?
Cs1 P1 3.6317(10) . ?
Cs1 C41 3.650(4) . ?
Cs1 C20 3.669(5) . ?
Cs1 C2 3.735(3) 2_646 ?
Cs1 C16 3.737(4) . ?
P1 N1 1.655(3) . ?
P1 N2 1.738(3) . ?
P1 C40 1.857(4) . ?
N1 C1 1.375(5) . ?
N4 C13 1.393(5) . ?
N4 C15 1.400(5) . ?
N4 C28 1.439(5) . ?
N3 C13 1.397(5) . ?
N3 C14 1.397(5) . ?
N3 C16 1.432(5) . ?
N2 C13 1.288(5) . ?
C29 C28 1.387(6) . ?
C29 C30 1.403(6) . ?
C29 C34 1.518(6) . ?
C28 C33 1.396(6) . ?
C15 C14 1.327(6) . ?
C15 H15 0.9300 . ?
C1 C2 1.432(5) . ?
C1 C6 1.433(5) . ?
C40 C45 1.389(5) . ?
C40 C41 1.391(5) . ?
C7 C2 1.512(6) . ?
C7 C9 1.514(7) . ?
C7 C8 1.530(6) . ?
C7 H7 0.9800 . ?
C45 C44 1.383(6) . ?
C45 H45 0.9300 . ?
C21 C20 1.383(6) . ?
C21 C16 1.398(6) . ?
C21 C25 1.513(6) . ?
C2 C3 1.383(5) . ?
C6 C5 1.391(6) . ?
C6 C10 1.528(6) . ?
C32 C33 1.378(6) . ?
C32 C31 1.378(6) . ?
C32 H32 0.9300 . ?
C33 C37 1.516(6) . ?
C41 C42 1.387(6) . ?
C41 H41 0.9300 . ?
C10 C12 1.503(6) . ?
C10 C11 1.529(6) . ?
C10 H10 0.9800 . ?
C14 H14 0.9300 . ?
C3 C4 1.390(6) . ?
C3 H3 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C31 C30 1.375(7) . ?
C31 H31 0.9300 . ?
C16 C17 1.400(6) . ?
C25 C27 1.528(7) . ?
C25 C26 1.543(6) . ?
C25 H25 0.9800 . ?
C30 H30 0.9300 . ?
C34 C35 1.504(7) . ?
C34 C36 1.515(6) . ?
C34 H34 0.9800 . ?
C20 C19 1.389(7) . ?
C20 H20 0.9300 . ?
C42 C43 1.380(7) . ?
C42 H42 0.9300 . ?
C4 C5 1.381(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C37 C38 1.535(7) . ?
C37 C39 1.535(8) . ?
C37 H37 0.9800 . ?
C43 C44 1.379(7) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C22 C17 1.519(7) . ?
C22 C23 1.522(8) . ?
C22 C24 1.522(9) . ?
C22 H22 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C19 C18 1.363(8) . ?
C19 H19 0.9300 . ?
C17 C18 1.401(7) . ?
C18 H18 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cs1 N1 49.77(8) . . ?
N2 Cs1 C4 143.13(9) . 2_646 ?
N1 Cs1 C4 101.08(10) . 2_646 ?
N2 Cs1 C40 49.13(8) . . ?
N1 Cs1 C40 48.09(8) . . ?
C4 Cs1 C40 95.57(10) 2_646 . ?
N2 Cs1 C3 137.66(9) . 2_646 ?
N1 Cs1 C3 113.70(8) . 2_646 ?
C4 Cs1 C3 23.74(11) 2_646 2_646 ?
C40 Cs1 C3 89.76(9) . 2_646 ?
N2 Cs1 C5 159.65(10) . 2_646 ?
N1 Cs1 C5 110.05(10) . 2_646 ?
C4 Cs1 C5 23.39(9) 2_646 2_646 ?
C40 Cs1 C5 117.92(9) . 2_646 ?
C3 Cs1 C5 40.47(10) 2_646 2_646 ?
N2 Cs1 C21 61.82(8) . . ?
N1 Cs1 C21 98.17(8) . . ?
C4 Cs1 C21 154.92(10) 2_646 . ?
C40 Cs1 C21 109.27(9) . . ?
C3 Cs1 C21 147.76(9) 2_646 . ?
C5 Cs1 C21 132.67(10) 2_646 . ?
N2 Cs1 P1 28.42(6) . . ?
N1 Cs1 P1 27.11(6) . . ?
C4 Cs1 P1 115.53(8) 2_646 . ?
C40 Cs1 P1 30.48(6) . . ?
C3 Cs1 P1 117.50(7) 2_646 . ?
C5 Cs1 P1 131.93(8) 2_646 . ?
C21 Cs1 P1 88.67(6) . . ?
N2 Cs1 C41 69.90(8) . . ?
N1 Cs1 C41 50.74(8) . . ?
C4 Cs1 C41 73.76(10) 2_646 . ?
C40 Cs1 C41 22.39(9) . . ?
C3 Cs1 C41 71.83(9) 2_646 . ?
C5 Cs1 C41 95.62(10) 2_646 . ?
C21 Cs1 C41 131.29(9) . . ?
P1 Cs1 C41 45.67(6) . . ?
N2 Cs1 C20 83.30(9) . . ?
N1 Cs1 C20 118.50(9) . . ?
C4 Cs1 C20 133.55(11) 2_646 . ?
C40 Cs1 C20 128.45(10) . . ?
C3 Cs1 C20 127.66(9) 2_646 . ?
C5 Cs1 C20 113.13(10) 2_646 . ?
C21 Cs1 C20 22.03(9) . . ?
P1 Cs1 C20 110.64(7) . . ?
C41 Cs1 C20 150.80(10) . . ?
N2 Cs1 C2 144.51(8) . 2_646 ?
N1 Cs1 C2 135.37(7) . 2_646 ?
C4 Cs1 C2 39.54(11) 2_646 2_646 ?
C40 Cs1 C2 104.48(8) . 2_646 ?
C3 Cs1 C2 21.72(8) 2_646 2_646 ?
C5 Cs1 C2 45.06(10) 2_646 2_646 ?
C21 Cs1 C2 126.10(8) . 2_646 ?
P1 Cs1 C2 134.64(6) . 2_646 ?
C41 Cs1 C2 90.29(8) . 2_646 ?
C20 Cs1 C2 106.11(9) . 2_646 ?
N2 Cs1 C16 48.98(8) . . ?
N1 Cs1 C16 95.23(8) . . ?
C4 Cs1 C16 162.72(11) 2_646 . ?
C40 Cs1 C16 91.07(9) . . ?
C3 Cs1 C16 140.97(9) 2_646 . ?
C5 Cs1 C16 149.84(10) 2_646 . ?
C21 Cs1 C16 21.93(9) . . ?
P1 Cs1 C16 77.40(6) . . ?
C41 Cs1 C16 113.42(9) . . ?
C20 Cs1 C16 37.39(10) . . ?
C2 Cs1 C16 123.25(8) 2_646 . ?
N1 P1 N2 102.39(15) . . ?
N1 P1 C40 100.16(16) . . ?
N2 P1 C40 95.75(15) . . ?
N1 P1 Cs1 63.59(10) . . ?
N2 P1 Cs1 55.51(10) . . ?
C40 P1 Cs1 66.64(12) . . ?
C1 N1 P1 120.5(3) . . ?
C1 N1 Cs1 148.9(2) . . ?
P1 N1 Cs1 89.30(11) . . ?
C13 N4 C15 110.2(3) . . ?
C13 N4 C28 127.5(3) . . ?
C15 N4 C28 121.5(3) . . ?
C13 N3 C14 110.3(3) . . ?
C13 N3 C16 124.1(3) . . ?
C14 N3 C16 125.5(3) . . ?
C13 N2 P1 125.0(3) . . ?
C13 N2 Cs1 138.8(2) . . ?
P1 N2 Cs1 96.07(12) . . ?
C28 C29 C30 116.7(4) . . ?
C28 C29 C34 123.1(4) . . ?
C30 C29 C34 120.2(4) . . ?
C29 C28 C33 123.0(3) . . ?
C29 C28 N4 118.2(3) . . ?
C33 C28 N4 118.7(3) . . ?
C14 C15 N4 108.1(3) . . ?
C14 C15 H15 126.0 . . ?
N4 C15 H15 126.0 . . ?
N1 C1 C2 118.2(3) . . ?
N1 C1 C6 125.4(3) . . ?
C2 C1 C6 116.3(3) . . ?
C45 C40 C41 117.3(3) . . ?
C45 C40 P1 122.2(3) . . ?
C41 C40 P1 120.3(3) . . ?
C45 C40 Cs1 101.3(3) . . ?
C41 C40 Cs1 90.6(2) . . ?
P1 C40 Cs1 82.88(12) . . ?
N2 C13 N4 135.0(3) . . ?
N2 C13 N3 121.5(3) . . ?
N4 C13 N3 103.5(3) . . ?
C2 C7 C9 110.0(3) . . ?
C2 C7 C8 114.8(4) . . ?
C9 C7 C8 109.5(4) . . ?
C2 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
C44 C45 C40 121.3(4) . . ?
C44 C45 Cs1 111.5(3) . . ?
C40 C45 Cs1 58.1(2) . . ?
C44 C45 H45 119.3 . . ?
C40 C45 H45 119.3 . . ?
Cs1 C45 H45 99.6 . . ?
C20 C21 C16 117.3(4) . . ?
C20 C21 C25 121.3(4) . . ?
C16 C21 C25 121.5(4) . . ?
C20 C21 Cs1 84.1(2) . . ?
C16 C21 Cs1 86.9(2) . . ?
C25 C21 Cs1 97.8(2) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 C7 121.0(3) . . ?
C1 C2 C7 118.2(3) . . ?
C3 C2 Cs1 66.1(2) . 2_656 ?
C1 C2 Cs1 90.8(2) . 2_656 ?
C7 C2 Cs1 115.3(2) . 2_656 ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C10 117.9(3) . . ?
C1 C6 C10 122.3(3) . . ?
C5 C6 Cs1 66.7(2) . 2_656 ?
C1 C6 Cs1 89.7(2) . 2_656 ?
C10 C6 Cs1 108.6(2) . 2_656 ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C28 118.1(4) . . ?
C32 C33 C37 121.1(4) . . ?
C28 C33 C37 120.7(3) . . ?
C42 C41 C40 121.7(4) . . ?
C42 C41 Cs1 113.1(3) . . ?
C40 C41 Cs1 67.0(2) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
Cs1 C41 H41 89.9 . . ?
C12 C10 C6 114.4(4) . . ?
C12 C10 C11 110.9(4) . . ?
C6 C10 C11 110.3(3) . . ?
C12 C10 H10 107.0 . . ?
C6 C10 H10 107.0 . . ?
C11 C10 H10 107.0 . . ?
C15 C14 N3 107.9(3) . . ?
C15 C14 H14 126.0 . . ?
N3 C14 H14 126.0 . . ?
C2 C3 C4 121.5(4) . . ?
C2 C3 Cs1 92.2(2) . 2_656 ?
C4 C3 Cs1 74.5(2) . 2_656 ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
Cs1 C3 H3 103.5 2_656 . ?
C10 C11 Cs1 102.9(3) . 2_656 ?
C10 C11 H11A 109.5 . . ?
Cs1 C11 H11A 61.8 2_656 . ?
C10 C11 H11B 109.5 . . ?
Cs1 C11 H11B 147.4 2_656 . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
Cs1 C11 H11C 53.6 2_656 . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C30 C31 C32 120.6(4) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C21 C16 C17 123.0(4) . . ?
C21 C16 N3 118.6(3) . . ?
C17 C16 N3 118.4(4) . . ?
C21 C16 Cs1 71.2(2) . . ?
C17 C16 Cs1 93.9(2) . . ?
N3 C16 Cs1 106.3(2) . . ?
C21 C25 C27 114.3(4) . . ?
C21 C25 C26 111.5(4) . . ?
C27 C25 C26 108.5(4) . . ?
C21 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C26 C25 H25 107.4 . . ?
C31 C30 C29 121.1(4) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C35 C34 C36 112.3(4) . . ?
C35 C34 C29 111.7(4) . . ?
C36 C34 C29 112.2(4) . . ?
C35 C34 H34 106.8 . . ?
C36 C34 H34 106.8 . . ?
C29 C34 H34 106.8 . . ?
C21 C20 C19 121.1(5) . . ?
C21 C20 Cs1 73.8(2) . . ?
C19 C20 Cs1 93.2(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
Cs1 C20 H20 103.1 . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C5 C4 C3 118.2(4) . . ?
C5 C4 Cs1 83.7(2) . 2_656 ?
C3 C4 Cs1 81.8(2) . 2_656 ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
Cs1 C4 H4 104.3 2_656 . ?
C4 C5 C6 122.4(4) . . ?
C4 C5 Cs1 72.9(2) . 2_656 ?
C6 C5 Cs1 91.6(2) . 2_656 ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
Cs1 C5 H5 106.1 2_656 . ?
C33 C37 C38 111.9(4) . . ?
C33 C37 C39 111.0(4) . . ?
C38 C37 C39 110.9(4) . . ?
C33 C37 H37 107.6 . . ?
C38 C37 H37 107.6 . . ?
C39 C37 H37 107.6 . . ?
C44 C43 C42 119.2(4) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 120.6(5) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C22 C23 111.6(5) . . ?
C17 C22 C24 110.5(5) . . ?
C23 C22 C24 112.1(5) . . ?
C17 C22 H22 107.5 . . ?
C23 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18 C19 C20 120.4(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C16 C17 C18 116.8(4) . . ?
C16 C17 C22 122.7(4) . . ?
C18 C17 C22 120.5(4) . . ?
C19 C18 C17 121.3(5) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C7 C9 Cs1 89.3(3) . . ?
C7 C9 H9A 109.5 . . ?
Cs1 C9 H9A 52.9 . . ?
C7 C9 H9B 109.5 . . ?
Cs1 C9 H9B 71.6 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
Cs1 C9 H9C 158.7 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 P1 N1 C1 -129.9(3) . . . . ?
C40 P1 N1 C1 131.9(3) . . . . ?
Cs1 P1 N1 C1 -170.7(3) . . . . ?
N2 P1 N1 Cs1 40.85(12) . . . . ?
C40 P1 N1 Cs1 -57.40(13) . . . . ?
N1 P1 N2 C13 130.6(3) . . . . ?
C40 P1 N2 C13 -127.7(3) . . . . ?
Cs1 P1 N2 C13 175.9(4) . . . . ?
N1 P1 N2 Cs1 -45.30(14) . . . . ?
C40 P1 N2 Cs1 56.45(14) . . . . ?
C30 C29 C28 C33 -2.3(6) . . . . ?
C34 C29 C28 C33 178.8(4) . . . . ?
C30 C29 C28 N4 -178.4(3) . . . . ?
C34 C29 C28 N4 2.7(6) . . . . ?
C13 N4 C28 C29 -87.8(4) . . . . ?
C15 N4 C28 C29 80.5(5) . . . . ?
C13 N4 C28 C33 96.0(5) . . . . ?
C15 N4 C28 C33 -95.7(4) . . . . ?
C13 N4 C15 C14 0.4(5) . . . . ?
C28 N4 C15 C14 -169.7(4) . . . . ?
P1 N1 C1 C2 139.7(3) . . . . ?
Cs1 N1 C1 C2 -22.1(6) . . . . ?
P1 N1 C1 C6 -42.9(4) . . . . ?
Cs1 N1 C1 C6 155.4(3) . . . . ?
N1 P1 C40 C45 154.2(3) . . . . ?
N2 P1 C40 C45 50.5(4) . . . . ?
Cs1 P1 C40 C45 98.9(3) . . . . ?
N1 P1 C40 C41 -31.3(3) . . . . ?
N2 P1 C40 C41 -135.0(3) . . . . ?
Cs1 P1 C40 C41 -86.5(3) . . . . ?
N1 P1 C40 Cs1 55.28(12) . . . . ?
N2 P1 C40 Cs1 -48.44(13) . . . . ?
P1 N2 C13 N4 0.4(6) . . . . ?
Cs1 N2 C13 N4 174.1(3) . . . . ?
P1 N2 C13 N3 179.1(3) . . . . ?
Cs1 N2 C13 N3 -7.2(6) . . . . ?
C15 N4 C13 N2 177.6(4) . . . . ?
C28 N4 C13 N2 -13.1(7) . . . . ?
C15 N4 C13 N3 -1.3(4) . . . . ?
C28 N4 C13 N3 168.1(3) . . . . ?
C14 N3 C13 N2 -177.4(4) . . . . ?
C16 N3 C13 N2 0.6(6) . . . . ?
C14 N3 C13 N4 1.7(4) . . . . ?
C16 N3 C13 N4 179.6(3) . . . . ?
C41 C40 C45 C44 -0.6(6) . . . . ?
P1 C40 C45 C44 174.1(4) . . . . ?
Cs1 C40 C45 C44 -97.2(5) . . . . ?
C41 C40 C45 Cs1 96.7(4) . . . . ?
P1 C40 C45 Cs1 -88.7(3) . . . . ?
N1 C1 C2 C3 -171.7(3) . . . . ?
C6 C1 C2 C3 10.6(5) . . . . ?
N1 C1 C2 C7 6.3(5) . . . . ?
C6 C1 C2 C7 -171.4(3) . . . . ?
N1 C1 C2 Cs1 125.9(3) . . . 2_656 ?
C6 C1 C2 Cs1 -51.8(3) . . . 2_656 ?
C9 C7 C2 C3 -105.3(4) . . . . ?
C8 C7 C2 C3 18.7(6) . . . . ?
C9 C7 C2 C1 76.7(5) . . . . ?
C8 C7 C2 C1 -159.4(4) . . . . ?
C9 C7 C2 Cs1 -29.1(4) . . . 2_656 ?
C8 C7 C2 Cs1 94.9(4) . . . 2_656 ?
N1 C1 C6 C5 171.0(3) . . . . ?
C2 C1 C6 C5 -11.5(5) . . . . ?
N1 C1 C6 C10 -14.3(5) . . . . ?
C2 C1 C6 C10 163.3(3) . . . . ?
N1 C1 C6 Cs1 -126.3(3) . . . 2_656 ?
C2 C1 C6 Cs1 51.3(3) . . . 2_656 ?
C31 C32 C33 C28 2.1(6) . . . . ?
C31 C32 C33 C37 -178.0(4) . . . . ?
C29 C28 C33 C32 0.5(6) . . . . ?
N4 C28 C33 C32 176.6(3) . . . . ?
C29 C28 C33 C37 -179.4(4) . . . . ?
N4 C28 C33 C37 -3.3(5) . . . . ?
C45 C40 C41 C42 0.7(6) . . . . ?
P1 C40 C41 C42 -174.0(3) . . . . ?
Cs1 C40 C41 C42 103.8(4) . . . . ?
C45 C40 C41 Cs1 -103.1(4) . . . . ?
P1 C40 C41 Cs1 82.1(2) . . . . ?
C5 C6 C10 C12 -54.6(5) . . . . ?
C1 C6 C10 C12 130.5(4) . . . . ?
Cs1 C6 C10 C12 -127.6(3) 2_656 . . . ?
C5 C6 C10 C11 71.2(5) . . . . ?
C1 C6 C10 C11 -103.7(4) . . . . ?
Cs1 C6 C10 C11 -1.8(4) 2_656 . . . ?
N4 C15 C14 N3 0.7(5) . . . . ?
C13 N3 C14 C15 -1.5(5) . . . . ?
C16 N3 C14 C15 -179.4(4) . . . . ?
C1 C2 C3 C4 -2.6(6) . . . . ?
C7 C2 C3 C4 179.4(4) . . . . ?
Cs1 C2 C3 C4 73.1(3) 2_656 . . . ?
C1 C2 C3 Cs1 -75.7(3) . . . 2_656 ?
C7 C2 C3 Cs1 106.2(3) . . . 2_656 ?
C12 C10 C11 Cs1 129.5(3) . . . 2_656 ?
C6 C10 C11 Cs1 1.7(4) . . . 2_656 ?
C33 C32 C31 C30 -2.8(7) . . . . ?
C20 C21 C16 C17 0.4(6) . . . . ?
C25 C21 C16 C17 179.5(4) . . . . ?
Cs1 C21 C16 C17 82.2(4) . . . . ?
C20 C21 C16 N3 179.5(3) . . . . ?
C25 C21 C16 N3 -1.4(5) . . . . ?
Cs1 C21 C16 N3 -98.7(3) . . . . ?
C20 C21 C16 Cs1 -81.8(3) . . . . ?
C25 C21 C16 Cs1 97.3(3) . . . . ?
C13 N3 C16 C21 80.4(4) . . . . ?
C14 N3 C16 C21 -102.0(5) . . . . ?
C13 N3 C16 C17 -100.5(4) . . . . ?
C14 N3 C16 C17 77.1(5) . . . . ?
C13 N3 C16 Cs1 3.3(4) . . . . ?
C14 N3 C16 Cs1 -179.1(3) . . . . ?
C20 C21 C25 C27 20.8(5) . . . . ?
C16 C21 C25 C27 -158.2(4) . . . . ?
Cs1 C21 C25 C27 -67.0(3) . . . . ?
C20 C21 C25 C26 -102.7(5) . . . . ?
C16 C21 C25 C26 78.3(5) . . . . ?
Cs1 C21 C25 C26 169.5(3) . . . . ?
C32 C31 C30 C29 0.9(7) . . . . ?
C28 C29 C30 C31 1.6(6) . . . . ?
C34 C29 C30 C31 -179.5(4) . . . . ?
C28 C29 C34 C35 107.2(5) . . . . ?
C30 C29 C34 C35 -71.6(6) . . . . ?
C28 C29 C34 C36 -125.8(5) . . . . ?
C30 C29 C34 C36 55.4(6) . . . . ?
C16 C21 C20 C19 -0.4(6) . . . . ?
C25 C21 C20 C19 -179.5(4) . . . . ?
Cs1 C21 C20 C19 -83.8(5) . . . . ?
C16 C21 C20 Cs1 83.4(3) . . . . ?
C25 C21 C20 Cs1 -95.6(3) . . . . ?
C40 C41 C42 C43 -0.6(7) . . . . ?
Cs1 C41 C42 C43 75.7(5) . . . . ?
C2 C3 C4 C5 -4.7(6) . . . . ?
Cs1 C3 C4 C5 78.2(3) 2_656 . . . ?
C2 C3 C4 Cs1 -82.9(3) . . . 2_656 ?
C3 C4 C5 C6 3.6(6) . . . . ?
Cs1 C4 C5 C6 80.7(4) 2_656 . . . ?
C3 C4 C5 Cs1 -77.1(3) . . . 2_656 ?
C1 C6 C5 C4 4.7(6) . . . . ?
C10 C6 C5 C4 -170.3(3) . . . . ?
Cs1 C6 C5 C4 -70.7(3) 2_656 . . . ?
C1 C6 C5 Cs1 75.4(3) . . . 2_656 ?
C10 C6 C5 Cs1 -99.6(3) . . . 2_656 ?
C32 C33 C37 C38 38.2(6) . . . . ?
C28 C33 C37 C38 -141.9(4) . . . . ?
C32 C33 C37 C39 -86.3(5) . . . . ?
C28 C33 C37 C39 93.6(5) . . . . ?
C41 C42 C43 C44 0.3(8) . . . . ?
C42 C43 C44 C45 -0.2(9) . . . . ?
C40 C45 C44 C43 0.3(8) . . . . ?
Cs1 C45 C44 C43 -64.5(6) . . . . ?
C21 C20 C19 C18 0.3(8) . . . . ?
Cs1 C20 C19 C18 -72.7(6) . . . . ?
C21 C16 C17 C18 -0.3(6) . . . . ?
N3 C16 C17 C18 -179.4(4) . . . . ?
Cs1 C16 C17 C18 69.7(4) . . . . ?
C21 C16 C17 C22 179.4(4) . . . . ?
N3 C16 C17 C22 0.3(6) . . . . ?
Cs1 C16 C17 C22 -110.6(4) . . . . ?
C23 C22 C17 C16 127.7(5) . . . . ?
C24 C22 C17 C16 -106.8(6) . . . . ?
C23 C22 C17 C18 -52.6(7) . . . . ?
C24 C22 C17 C18 72.8(7) . . . . ?
C20 C19 C18 C17 -0.1(9) . . . . ?
C16 C17 C18 C19 0.2(8) . . . . ?
C22 C17 C18 C19 -179.5(5) . . . . ?
C2 C7 C9 Cs1 -105.0(3) . . . . ?
C8 C7 C9 Cs1 128.0(3) . . . . ?

_refine_diff_density_max         0.408
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.050



