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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_tjf013
_database_code_depnum_ccdc_archive 'CCDC 1892950'
loop_
_audit_author_name
_audit_author_address
'Thomas J. Feuerstein'
;KIT
Germany
;
_audit_update_record             
;
2019-01-23 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;
_audit_creation_date             2019-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H29 N2 P'
_chemical_formula_sum            'C28 H29 N2 P'
_chemical_formula_weight         424.50
_chemical_absolute_configuration rmad
_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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.3700(19)
_cell_length_b                   31.240(6)
_cell_length_c                   15.940(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.60(3)
_cell_angle_gamma                90
_cell_volume                     4664.1(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    30929
_cell_measurement_temperature    110
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      1.28
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.9712
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-Red & X-Shape & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.161
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43006
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.131
_diffrn_reflns_theta_min         1.304
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                13155
_reflns_number_total             18162
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 4442 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.760
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1137
_refine_ls_number_reflns         18162
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      0.760
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0750
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1A), C9(H9), C29(H29), C37(H37), C57(H57), C65(H65), C85(H85), C93(H93)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46),
  C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C68(H68),
  C69(H69), C70(H70), C71(H71), C72(H72), C74(H74), C75(H75), C76(H76),
 C77(H77), C78(H78), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84), C88(H88),
  C89(H89), C90(H90), C91(H91), C92(H92), C96(H96), C97(H97), C98(H98),
 C99(H99), C100(H100), C102(H102), C103(H103), C104(H104), C105(H105),
 C106(H106), C108(H108), C109(H109), C110(H110), C111(H111), C112(H112)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C10(H10A,H10B,H10C), C30(H30A,H30B,H30C), C38(H38A,H38B,
 H38C), C58(H58A,H58B,H58C), C66(H66A,H66B,H66C), C86(H86A,H86B,H86C), C94(H94A,
 H94B,H94C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.74750(9) 0.60045(3) 0.61921(5) 0.02558(19) Uani 1 1 d . . . . .
N1 N 0.7769(3) 0.65258(10) 0.6397(2) 0.0289(7) Uani 1 1 d . . . . .
N2 N 0.6830(3) 0.58516(10) 0.53302(18) 0.0308(7) Uani 1 1 d . . . . .
C1 C 0.8353(4) 0.68136(13) 0.5745(2) 0.0325(8) Uani 1 1 d . . . . .
H1A H 0.799919 0.671180 0.518183 0.039 Uiso 1 1 calc R . . . .
C2 C 0.9981(4) 0.68022(15) 0.5761(3) 0.0467(10) Uani 1 1 d . . . . .
H2A H 1.034473 0.685867 0.633312 0.070 Uiso 1 1 calc GR . . . .
H2B H 1.034016 0.702121 0.538095 0.070 Uiso 1 1 calc GR . . . .
H2C H 1.030472 0.651935 0.558069 0.070 Uiso 1 1 calc GR . . . .
C3 C 0.7779(4) 0.72620(12) 0.5885(2) 0.0299(8) Uani 1 1 d . . . . .
C4 C 0.8278(4) 0.75165(14) 0.6538(2) 0.0394(9) Uani 1 1 d . . . . .
H4 H 0.901410 0.741285 0.690675 0.047 Uiso 1 1 calc R . . . .
C5 C 0.7716(5) 0.79224(14) 0.6662(3) 0.0489(11) Uani 1 1 d . . . . .
H5 H 0.804514 0.809137 0.712346 0.059 Uiso 1 1 calc R . . . .
C6 C 0.6683(5) 0.80791(14) 0.6116(3) 0.0475(11) Uani 1 1 d . . . . .
H6 H 0.630124 0.835766 0.619306 0.057 Uiso 1 1 calc R . . . .
C7 C 0.6205(5) 0.78283(16) 0.5454(3) 0.0499(11) Uani 1 1 d . . . . .
H7 H 0.549764 0.793649 0.507196 0.060 Uiso 1 1 calc R . . . .
C8 C 0.6743(4) 0.74217(14) 0.5341(3) 0.0407(9) Uani 1 1 d . . . . .
H8 H 0.639757 0.725135 0.488531 0.049 Uiso 1 1 calc R . . . .
C9 C 0.5335(4) 0.58795(12) 0.5061(2) 0.0327(8) Uani 1 1 d . . . . .
H9 H 0.472809 0.584878 0.556309 0.039 Uiso 1 1 calc R . . . .
C10 C 0.5019(5) 0.55063(14) 0.4462(3) 0.0538(13) Uani 1 1 d . . . . .
H10A H 0.400825 0.551144 0.428772 0.081 Uiso 1 1 calc GR . . . .
H10B H 0.523696 0.523555 0.474871 0.081 Uiso 1 1 calc GR . . . .
H10C H 0.561016 0.553296 0.396735 0.081 Uiso 1 1 calc GR . . . .
C11 C 0.4939(4) 0.62943(12) 0.4612(2) 0.0283(8) Uani 1 1 d . . . . .
C12 C 0.3714(4) 0.65133(13) 0.4815(2) 0.0346(9) Uani 1 1 d . . . . .
H12 H 0.315911 0.641280 0.526387 0.042 Uiso 1 1 calc R . . . .
C13 C 0.3279(4) 0.68745(14) 0.4380(3) 0.0393(9) Uani 1 1 d . . . . .
H13 H 0.243976 0.702138 0.453654 0.047 Uiso 1 1 calc R . . . .
C14 C 0.4058(4) 0.70229(13) 0.3719(2) 0.0367(9) Uani 1 1 d . . . . .
H14 H 0.375294 0.726915 0.341354 0.044 Uiso 1 1 calc R . . . .
C15 C 0.5295(4) 0.68084(13) 0.3504(2) 0.0327(8) Uani 1 1 d . . . . .
H15 H 0.584158 0.690820 0.305037 0.039 Uiso 1 1 calc R . . . .
C16 C 0.5729(4) 0.64491(12) 0.3951(2) 0.0301(8) Uani 1 1 d . . . . .
H16 H 0.658153 0.630595 0.380438 0.036 Uiso 1 1 calc R . . . .
C17 C 0.9199(4) 0.57541(12) 0.6289(2) 0.0287(8) Uani 1 1 d . . . . .
C18 C 0.9503(4) 0.54037(12) 0.5778(2) 0.0309(8) Uani 1 1 d . . . . .
H18 H 0.879481 0.529879 0.539309 0.037 Uiso 1 1 calc R . . . .
C19 C 1.0825(4) 0.52091(14) 0.5830(2) 0.0371(9) Uani 1 1 d . . . . .
H19 H 1.103234 0.497509 0.547283 0.044 Uiso 1 1 calc R . . . .
C20 C 1.1843(4) 0.53555(14) 0.6402(3) 0.0413(10) Uani 1 1 d . . . . .
H20 H 1.275598 0.522336 0.643372 0.050 Uiso 1 1 calc R . . . .
C21 C 1.1545(4) 0.56921(14) 0.6927(3) 0.0428(10) Uani 1 1 d . . . . .
H21 H 1.224627 0.578862 0.732595 0.051 Uiso 1 1 calc R . . . .
C22 C 1.0214(4) 0.58905(13) 0.6873(2) 0.0375(9) Uani 1 1 d . . . . .
H22 H 1.000477 0.612054 0.723964 0.045 Uiso 1 1 calc R . . . .
C23 C 0.6500(4) 0.58498(12) 0.7122(2) 0.0267(8) Uani 1 1 d . . . . .
C24 C 0.5649(4) 0.54894(12) 0.7056(2) 0.0282(8) Uani 1 1 d . . . . .
H24 H 0.559721 0.533505 0.654277 0.034 Uiso 1 1 calc R . . . .
C25 C 0.4869(4) 0.53508(12) 0.7730(2) 0.0303(8) Uani 1 1 d . . . . .
H25 H 0.428895 0.510221 0.767880 0.036 Uiso 1 1 calc R . . . .
C26 C 0.4936(4) 0.55747(13) 0.8477(2) 0.0333(8) Uani 1 1 d . . . . .
H26 H 0.439012 0.548284 0.893697 0.040 Uiso 1 1 calc R . . . .
C27 C 0.5798(4) 0.59327(14) 0.8556(2) 0.0354(9) Uani 1 1 d . . . . .
H27 H 0.584705 0.608551 0.907154 0.042 Uiso 1 1 calc R . . . .
C28 C 0.6589(4) 0.60688(13) 0.7884(2) 0.0313(8) Uani 1 1 d . . . . .
H28 H 0.719378 0.631169 0.794340 0.038 Uiso 1 1 calc R . . . .
P2 P 0.21089(9) 0.39381(3) 0.74393(6) 0.02575(19) Uani 1 1 d . . . . .
N3 N 0.1738(3) 0.34132(10) 0.7381(2) 0.0308(7) Uani 1 1 d . . . . .
N4 N 0.3148(3) 0.41199(10) 0.81352(18) 0.0293(7) Uani 1 1 d . . . . .
C29 C 0.2830(4) 0.30850(12) 0.7593(3) 0.0333(8) Uani 1 1 d . . . . .
H29 H 0.315165 0.312302 0.819136 0.040 Uiso 1 1 calc R . . . .
H1 H 0.706(4) 0.6629(15) 0.662(3) 0.040 Uiso 1 1 d R . . . .
H3 H 0.102(4) 0.3372(15) 0.764(3) 0.040 Uiso 1 1 d R . . . .
H5A H 0.614(4) 0.3433(15) 0.182(3) 0.040 Uiso 1 1 d R . . . .
H7A H 0.162(4) 0.6684(15) 0.171(3) 0.040 Uiso 1 1 d R . . . .
C30 C 0.4108(4) 0.31361(14) 0.7037(3) 0.0471(11) Uani 1 1 d . . . . .
H30A H 0.378936 0.312892 0.644651 0.071 Uiso 1 1 calc GR . . . .
H30B H 0.478421 0.290205 0.714735 0.071 Uiso 1 1 calc GR . . . .
H30C H 0.457728 0.341049 0.715878 0.071 Uiso 1 1 calc GR . . . .
C31 C 0.2174(4) 0.26462(12) 0.7490(2) 0.0294(8) Uani 1 1 d . . . . .
C32 C 0.2169(5) 0.23611(15) 0.8152(2) 0.0424(10) Uani 1 1 d . . . . .
H32 H 0.255487 0.244520 0.868460 0.051 Uiso 1 1 calc R . . . .
C33 C 0.1604(5) 0.19511(15) 0.8047(3) 0.0536(12) Uani 1 1 d . . . . .
H33 H 0.160697 0.175825 0.850749 0.064 Uiso 1 1 calc R . . . .
C34 C 0.1050(4) 0.18256(15) 0.7291(3) 0.0477(11) Uani 1 1 d . . . . .
H34 H 0.068113 0.154432 0.722051 0.057 Uiso 1 1 calc R . . . .
C35 C 0.1025(4) 0.21048(14) 0.6632(3) 0.0414(10) Uani 1 1 d . . . . .
H35 H 0.062357 0.201875 0.610481 0.050 Uiso 1 1 calc R . . . .
C36 C 0.1581(4) 0.25124(13) 0.6729(2) 0.0346(9) Uani 1 1 d . . . . .
H36 H 0.155556 0.270386 0.626606 0.041 Uiso 1 1 calc R . . . .
C37 C 0.2769(4) 0.41307(12) 0.9018(2) 0.0296(8) Uani 1 1 d . . . . .
H37 H 0.170477 0.414031 0.904638 0.035 Uiso 1 1 calc R . . . .
C38 C 0.3370(4) 0.45420(13) 0.9410(2) 0.0381(9) Uani 1 1 d . . . . .
H38A H 0.440288 0.455403 0.933079 0.057 Uiso 1 1 calc GR . . . .
H38B H 0.317990 0.454527 1.001161 0.057 Uiso 1 1 calc GR . . . .
H38C H 0.291342 0.479012 0.913938 0.057 Uiso 1 1 calc GR . . . .
C39 C 0.3304(4) 0.37474(12) 0.9528(2) 0.0310(8) Uani 1 1 d . . . . .
C40 C 0.2536(4) 0.36028(13) 1.0199(2) 0.0366(9) Uani 1 1 d . . . . .
H40 H 0.165989 0.373897 1.032236 0.044 Uiso 1 1 calc R . . . .
C41 C 0.3007(5) 0.32647(15) 1.0697(3) 0.0459(10) Uani 1 1 d . . . . .
H41 H 0.245652 0.316956 1.115240 0.055 Uiso 1 1 calc R . . . .
C42 C 0.4286(5) 0.30673(13) 1.0524(3) 0.0433(10) Uani 1 1 d . . . . .
H42 H 0.461567 0.283361 1.085785 0.052 Uiso 1 1 calc R . . . .
C43 C 0.5082(4) 0.32104(14) 0.9866(3) 0.0410(10) Uani 1 1 d . . . . .
H43 H 0.596735 0.307732 0.975176 0.049 Uiso 1 1 calc R . . . .
C44 C 0.4595(4) 0.35483(13) 0.9369(2) 0.0349(9) Uani 1 1 d . . . . .
H44 H 0.515028 0.364436 0.891617 0.042 Uiso 1 1 calc R . . . .
C45 C 0.2843(4) 0.40832(12) 0.6443(2) 0.0282(8) Uani 1 1 d . . . . .
C46 C 0.2117(4) 0.39758(13) 0.5697(2) 0.0336(8) Uani 1 1 d . . . . .
H46 H 0.127958 0.380495 0.571128 0.040 Uiso 1 1 calc R . . . .
C47 C 0.2614(4) 0.41173(13) 0.4939(2) 0.0368(9) Uani 1 1 d . . . . .
H47 H 0.210561 0.404790 0.443349 0.044 Uiso 1 1 calc R . . . .
C48 C 0.3843(4) 0.43587(13) 0.4912(2) 0.0342(9) Uani 1 1 d . . . . .
H48 H 0.417827 0.445743 0.438899 0.041 Uiso 1 1 calc R . . . .
C49 C 0.4583(4) 0.44562(13) 0.5647(2) 0.0326(8) Uani 1 1 d . . . . .
H49 H 0.544570 0.461525 0.562719 0.039 Uiso 1 1 calc R . . . .
C50 C 0.4082(4) 0.43245(12) 0.6414(2) 0.0285(8) Uani 1 1 d . . . . .
H50 H 0.458503 0.439925 0.691827 0.034 Uiso 1 1 calc R . . . .
C51 C 0.0322(4) 0.41586(12) 0.7409(2) 0.0254(7) Uani 1 1 d . . . . .
C52 C 0.0146(4) 0.45695(12) 0.7733(2) 0.0291(8) Uani 1 1 d . . . . .
H52 H 0.095283 0.472111 0.795266 0.035 Uiso 1 1 calc R . . . .
C53 C -0.1195(4) 0.47596(13) 0.7740(2) 0.0361(9) Uani 1 1 d . . . . .
H53 H -0.130837 0.503986 0.795954 0.043 Uiso 1 1 calc R . . . .
C54 C -0.2362(4) 0.45349(14) 0.7423(3) 0.0388(9) Uani 1 1 d . . . . .
H54 H -0.328770 0.465753 0.744419 0.047 Uiso 1 1 calc R . . . .
C55 C -0.2194(4) 0.41362(13) 0.7076(3) 0.0366(9) Uani 1 1 d . . . . .
H55 H -0.300139 0.399018 0.684391 0.044 Uiso 1 1 calc R . . . .
C56 C -0.0866(3) 0.39447(13) 0.7061(2) 0.0305(8) Uani 1 1 d . . . . .
H56 H -0.075991 0.366951 0.681710 0.037 Uiso 1 1 calc R . . . .
P3 P 0.70373(9) 0.39772(3) 0.24021(6) 0.0262(2) Uani 1 1 d . . . . .
N5 N 0.6700(3) 0.34577(10) 0.2228(2) 0.0298(7) Uani 1 1 d . . . . .
N6 N 0.8075(3) 0.40850(10) 0.31523(18) 0.0290(7) Uani 1 1 d . . . . .
C57 C 0.7865(4) 0.31414(12) 0.2306(2) 0.0319(8) Uani 1 1 d . . . . .
H57 H 0.841457 0.320947 0.283587 0.038 Uiso 1 1 calc R . . . .
C58 C 0.8912(4) 0.31650(14) 0.1596(3) 0.0464(10) Uani 1 1 d . . . . .
H58A H 0.838910 0.314417 0.105613 0.070 Uiso 1 1 calc GR . . . .
H58B H 0.959441 0.292821 0.164794 0.070 Uiso 1 1 calc GR . . . .
H58C H 0.942650 0.343790 0.162541 0.070 Uiso 1 1 calc GR . . . .
C59 C 0.7210(4) 0.27002(12) 0.2421(2) 0.0297(8) Uani 1 1 d . . . . .
C60 C 0.6964(4) 0.24201(13) 0.1746(3) 0.0364(9) Uani 1 1 d . . . . .
H60 H 0.721282 0.250395 0.119622 0.044 Uiso 1 1 calc R . . . .
C61 C 0.6357(4) 0.20203(14) 0.1875(3) 0.0451(11) Uani 1 1 d . . . . .
H61 H 0.619434 0.183215 0.141425 0.054 Uiso 1 1 calc R . . . .
C62 C 0.5994(4) 0.18966(14) 0.2667(3) 0.0475(11) Uani 1 1 d . . . . .
H62 H 0.559684 0.162104 0.275639 0.057 Uiso 1 1 calc R . . . .
C63 C 0.6206(5) 0.21726(16) 0.3334(3) 0.0510(11) Uani 1 1 d . . . . .
H63 H 0.593915 0.208997 0.388094 0.061 Uiso 1 1 calc R . . . .
C64 C 0.6813(4) 0.25734(14) 0.3202(3) 0.0434(10) Uani 1 1 d . . . . .
H64 H 0.695359 0.276230 0.366381 0.052 Uiso 1 1 calc R . . . .
C65 C 0.7609(4) 0.40929(12) 0.4018(2) 0.0298(8) Uani 1 1 d . . . . .
H65 H 0.655156 0.413590 0.401056 0.036 Uiso 1 1 calc R . . . .
C66 C 0.8315(4) 0.44777(13) 0.4460(2) 0.0381(9) Uani 1 1 d . . . . .
H66A H 0.935447 0.445501 0.442432 0.057 Uiso 1 1 calc GR . . . .
H66B H 0.805131 0.448126 0.505020 0.057 Uiso 1 1 calc GR . . . .
H66C H 0.798907 0.474269 0.418656 0.057 Uiso 1 1 calc GR . . . .
C67 C 0.7954(4) 0.36839(12) 0.4505(2) 0.0274(8) Uani 1 1 d . . . . .
C68 C 0.9245(4) 0.34733(12) 0.4422(2) 0.0305(8) Uani 1 1 d . . . . .
H68 H 0.990480 0.357188 0.402347 0.037 Uiso 1 1 calc R . . . .
C69 C 0.9583(4) 0.31182(13) 0.4918(2) 0.0344(9) Uani 1 1 d . . . . .
H69 H 1.047177 0.297700 0.485737 0.041 Uiso 1 1 calc R . . . .
C70 C 0.8634(4) 0.29707(12) 0.5497(2) 0.0350(9) Uani 1 1 d . . . . .
H70 H 0.887013 0.273000 0.583795 0.042 Uiso 1 1 calc R . . . .
C71 C 0.7342(4) 0.31747(13) 0.5579(2) 0.0352(9) Uani 1 1 d . . . . .
H71 H 0.667891 0.307199 0.597173 0.042 Uiso 1 1 calc R . . . .
C72 C 0.7003(4) 0.35307(12) 0.5087(2) 0.0312(8) Uani 1 1 d . . . . .
H72 H 0.611225 0.367038 0.514997 0.037 Uiso 1 1 calc R . . . .
C73 C 0.7815(4) 0.41938(11) 0.1464(2) 0.0289(8) Uani 1 1 d . . . . .
C74 C 0.9143(4) 0.43857(12) 0.1506(2) 0.0324(8) Uani 1 1 d . . . . .
H74 H 0.961797 0.442710 0.203382 0.039 Uiso 1 1 calc R . . . .
C75 C 0.9784(4) 0.45180(14) 0.0775(3) 0.0406(10) Uani 1 1 d . . . . .
H75 H 1.070216 0.464737 0.080126 0.049 Uiso 1 1 calc R . . . .
C76 C 0.9087(5) 0.44613(14) 0.0015(3) 0.0406(10) Uani 1 1 d . . . . .
H76 H 0.953298 0.454994 -0.048406 0.049 Uiso 1 1 calc R . . . .
C77 C 0.7749(5) 0.42778(14) -0.0037(2) 0.0416(10) Uani 1 1 d . . . . .
H77 H 0.726997 0.424335 -0.056584 0.050 Uiso 1 1 calc R . . . .
C78 C 0.7114(4) 0.41446(14) 0.0690(2) 0.0370(9) Uani 1 1 d . . . . .
H78 H 0.619168 0.401849 0.066082 0.044 Uiso 1 1 calc R . . . .
C79 C 0.5267(4) 0.42046(12) 0.2448(2) 0.0272(8) Uani 1 1 d . . . . .
C80 C 0.4018(4) 0.39660(13) 0.2456(2) 0.0363(8) Uani 1 1 d . . . . .
H80 H 0.406070 0.366352 0.240057 0.044 Uiso 1 1 calc R . . . .
C81 C 0.2709(4) 0.41648(14) 0.2545(3) 0.0430(10) Uani 1 1 d . . . . .
H81 H 0.185882 0.399907 0.255259 0.052 Uiso 1 1 calc R . . . .
C82 C 0.2644(4) 0.46027(14) 0.2621(3) 0.0402(9) Uani 1 1 d . . . . .
H82 H 0.174413 0.473808 0.268065 0.048 Uiso 1 1 calc R . . . .
C83 C 0.3864(4) 0.48476(13) 0.2613(2) 0.0366(9) Uani 1 1 d . . . . .
H83 H 0.380966 0.515013 0.266422 0.044 Uiso 1 1 calc R . . . .
C84 C 0.5173(4) 0.46483(12) 0.2531(2) 0.0322(8) Uani 1 1 d . . . . .
H84 H 0.601920 0.481604 0.252988 0.039 Uiso 1 1 calc R . . . .
P4 P 0.21213(9) 0.60867(3) 0.11832(5) 0.0249(2) Uani 1 1 d . . . . .
N7 N 0.2322(3) 0.66092(10) 0.14295(19) 0.0269(6) Uani 1 1 d . . . . .
N8 N 0.1407(3) 0.59527(10) 0.03324(18) 0.0302(7) Uani 1 1 d . . . . .
C85 C 0.2643(4) 0.69144(12) 0.0747(2) 0.0318(8) Uani 1 1 d . . . . .
H85 H 0.212417 0.681608 0.022523 0.038 Uiso 1 1 calc R . . . .
C86 C 0.4234(4) 0.69202(14) 0.0575(3) 0.0429(10) Uani 1 1 d . . . . .
H86A H 0.477031 0.699595 0.109007 0.064 Uiso 1 1 calc GR . . . .
H86B H 0.442281 0.713211 0.013829 0.064 Uiso 1 1 calc GR . . . .
H86C H 0.453161 0.663638 0.038496 0.064 Uiso 1 1 calc GR . . . .
C87 C 0.2102(4) 0.73561(12) 0.0960(2) 0.0291(8) Uani 1 1 d . . . . .
C88 C 0.2694(5) 0.75935(14) 0.1618(3) 0.0431(10) Uani 1 1 d . . . . .
H88 H 0.342256 0.747015 0.196732 0.052 Uiso 1 1 calc R . . . .
C89 C 0.2242(5) 0.80071(14) 0.1775(3) 0.0465(11) Uani 1 1 d . . . . .
H89 H 0.265663 0.816542 0.222880 0.056 Uiso 1 1 calc R . . . .
C90 C 0.1193(5) 0.81868(14) 0.1274(3) 0.0454(10) Uani 1 1 d . . . . .
H90 H 0.090287 0.847377 0.136823 0.055 Uiso 1 1 calc R . . . .
C91 C 0.0562(5) 0.79545(16) 0.0638(3) 0.0496(11) Uani 1 1 d . . . . .
H91 H -0.018292 0.807741 0.030029 0.059 Uiso 1 1 calc R . . . .
C92 C 0.1010(4) 0.75404(14) 0.0486(2) 0.0394(9) Uani 1 1 d . . . . .
H92 H 0.055724 0.737981 0.004786 0.047 Uiso 1 1 calc R . . . .
C93 C -0.0118(4) 0.59785(13) 0.0108(2) 0.0350(9) Uani 1 1 d . . . . .
H93 H -0.067183 0.596528 0.063455 0.042 Uiso 1 1 calc R . . . .
C94 C -0.0506(5) 0.55899(14) -0.0430(3) 0.0524(12) Uani 1 1 d . . . . .
H94A H 0.008257 0.558655 -0.092820 0.079 Uiso 1 1 calc GR . . . .
H94B H -0.151675 0.560510 -0.060305 0.079 Uiso 1 1 calc GR . . . .
H94C H -0.033432 0.532807 -0.010359 0.079 Uiso 1 1 calc GR . . . .
C95 C -0.0550(4) 0.63808(12) -0.0370(2) 0.0297(8) Uani 1 1 d . . . . .
C96 C -0.1826(4) 0.65832(13) -0.0208(2) 0.0348(9) Uani 1 1 d . . . . .
H96 H -0.240135 0.647714 0.022734 0.042 Uiso 1 1 calc R . . . .
C97 C -0.2285(4) 0.69355(14) -0.0664(2) 0.0379(9) Uani 1 1 d . . . . .
H97 H -0.315336 0.707337 -0.053106 0.045 Uiso 1 1 calc R . . . .
C98 C -0.1479(4) 0.70878(13) -0.1314(2) 0.0362(9) Uani 1 1 d . . . . .
H98 H -0.179603 0.732779 -0.163358 0.043 Uiso 1 1 calc R . . . .
C99 C -0.0207(4) 0.68877(13) -0.1493(2) 0.0338(9) Uani 1 1 d . . . . .
H99 H 0.034946 0.699018 -0.193997 0.041 Uiso 1 1 calc R . . . .
C100 C 0.0259(4) 0.65382(13) -0.1025(2) 0.0311(8) Uani 1 1 d . . . . .
H100 H 0.113820 0.640447 -0.115050 0.037 Uiso 1 1 calc R . . . .
C101 C 0.3896(4) 0.58666(12) 0.1192(2) 0.0282(8) Uani 1 1 d . . . . .
C102 C 0.4958(3) 0.60146(13) 0.1741(2) 0.0321(8) Uani 1 1 d . . . . .
H102 H 0.477027 0.624801 0.210391 0.038 Uiso 1 1 calc R . . . .
C103 C 0.6302(4) 0.58218(13) 0.1763(2) 0.0364(9) Uani 1 1 d . . . . .
H103 H 0.702839 0.592507 0.213838 0.044 Uiso 1 1 calc R . . . .
C104 C 0.6577(4) 0.54824(14) 0.1242(2) 0.0352(9) Uani 1 1 d . . . . .
H104 H 0.749305 0.535191 0.125798 0.042 Uiso 1 1 calc R . . . .
C105 C 0.5523(4) 0.53308(13) 0.0695(2) 0.0349(9) Uani 1 1 d . . . . .
H105 H 0.571754 0.509706 0.033434 0.042 Uiso 1 1 calc R . . . .
C106 C 0.4186(4) 0.55193(13) 0.0672(2) 0.0308(8) Uani 1 1 d . . . . .
H106 H 0.346081 0.541189 0.030066 0.037 Uiso 1 1 calc R . . . .
C107 C 0.1322(3) 0.58884(11) 0.2140(2) 0.0259(8) Uani 1 1 d . . . . .
C108 C 0.1695(4) 0.60441(13) 0.2937(2) 0.0320(8) Uani 1 1 d . . . . .
H108 H 0.240792 0.625864 0.300031 0.038 Uiso 1 1 calc R . . . .
C109 C 0.1023(4) 0.58857(14) 0.3634(2) 0.0392(9) Uani 1 1 d . . . . .
H109 H 0.127646 0.599288 0.417594 0.047 Uiso 1 1 calc R . . . .
C110 C -0.0014(4) 0.55722(15) 0.3548(3) 0.0402(10) Uani 1 1 d . . . . .
H110 H -0.049363 0.547097 0.402646 0.048 Uiso 1 1 calc R . . . .
C111 C -0.0347(4) 0.54071(13) 0.2761(2) 0.0351(9) Uani 1 1 d . . . . .
H111 H -0.103737 0.518556 0.270124 0.042 Uiso 1 1 calc R . . . .
C112 C 0.0320(4) 0.55634(12) 0.2062(2) 0.0300(8) Uani 1 1 d . . . . .
H112 H 0.008986 0.544734 0.152453 0.036 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 N1 1.682(3) . ?
P1 N2 1.560(3) . ?
P1 C17 1.797(4) . ?
P1 C23 1.828(4) . ?
N1 C1 1.490(5) . ?
N1 H1 0.83(4) . ?
N2 C9 1.456(4) . ?
C1 H1A 1.0000 . ?
C1 C2 1.525(5) . ?
C1 C3 1.519(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.381(6) . ?
C3 C8 1.377(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(6) . ?
C8 H8 0.9500 . ?
C9 H9 1.0000 . ?
C9 C10 1.530(6) . ?
C9 C11 1.521(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.382(5) . ?
C11 C16 1.391(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(5) . ?
C17 C22 1.380(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(5) . ?
C23 C28 1.395(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(5) . ?
C28 H28 0.9500 . ?
P2 N3 1.678(3) . ?
P2 N4 1.563(3) . ?
P2 C45 1.806(4) . ?
P2 C51 1.810(4) . ?
N3 C29 1.481(5) . ?
N3 H3 0.81(4) . ?
N4 C37 1.462(5) . ?
C29 H29 1.0000 . ?
C29 C30 1.518(6) . ?
C29 C31 1.510(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.382(6) . ?
C31 C36 1.384(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.356(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.365(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(6) . ?
C36 H36 0.9500 . ?
C37 H37 1.0000 . ?
C37 C38 1.529(5) . ?
C37 C39 1.524(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.381(6) . ?
C39 C44 1.390(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(5) . ?
C45 C50 1.386(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.379(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.384(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.396(5) . ?
C51 C56 1.399(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.390(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.373(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.381(5) . ?
C56 H56 0.9500 . ?
P3 N5 1.675(3) . ?
P3 N6 1.557(3) . ?
P3 C73 1.812(4) . ?
P3 C79 1.808(4) . ?
N5 H5A 0.82(4) . ?
N5 C57 1.475(5) . ?
N6 C65 1.458(5) . ?
C57 H57 1.0000 . ?
C57 C58 1.520(6) . ?
C57 C59 1.522(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.401(5) . ?
C59 C64 1.368(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.390(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.373(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.378(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.393(6) . ?
C64 H64 0.9500 . ?
C65 H65 1.0000 . ?
C65 C66 1.534(5) . ?
C65 C67 1.525(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.386(5) . ?
C67 C72 1.389(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.394(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.378(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.378(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.392(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.382(5) . ?
C73 C78 1.390(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.388(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.372(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.379(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.382(6) . ?
C78 H78 0.9500 . ?
C79 C80 1.388(5) . ?
C79 C84 1.395(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.386(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.375(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.377(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.385(5) . ?
C84 H84 0.9500 . ?
P4 N7 1.688(3) . ?
P4 N8 1.553(3) . ?
P4 C101 1.799(4) . ?
P4 C107 1.827(3) . ?
N7 H7A 0.84(4) . ?
N7 C85 1.483(5) . ?
N8 C93 1.466(4) . ?
C85 H85 1.0000 . ?
C85 C86 1.524(5) . ?
C85 C87 1.512(5) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.388(6) . ?
C87 C92 1.381(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.385(6) . ?
C89 H89 0.9500 . ?
C89 C90 1.370(6) . ?
C90 H90 0.9500 . ?
C90 C91 1.368(7) . ?
C91 H91 0.9500 . ?
C91 C92 1.383(6) . ?
C92 H92 0.9500 . ?
C93 H93 1.0000 . ?
C93 C94 1.524(6) . ?
C93 C95 1.519(5) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.383(5) . ?
C95 C100 1.396(5) . ?
C96 H96 0.9500 . ?
C96 C97 1.381(6) . ?
C97 H97 0.9500 . ?
C97 C98 1.383(6) . ?
C98 H98 0.9500 . ?
C98 C99 1.382(5) . ?
C99 H99 0.9500 . ?
C99 C100 1.386(5) . ?
C100 H100 0.9500 . ?
C101 C102 1.386(5) . ?
C101 C106 1.396(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.396(5) . ?
C103 H103 0.9500 . ?
C103 C104 1.376(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.382(5) . ?
C105 H105 0.9500 . ?
C105 C106 1.384(5) . ?
C106 H106 0.9500 . ?
C107 C108 1.395(5) . ?
C107 C112 1.386(5) . ?
C108 H108 0.9500 . ?
C108 C109 1.384(5) . ?
C109 H109 0.9500 . ?
C109 C110 1.383(6) . ?
C110 H110 0.9500 . ?
C110 C111 1.384(6) . ?
C111 H111 0.9500 . ?
C111 C112 1.382(5) . ?
C112 H112 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
N1 P1 C17 105.24(17) . . ?
N1 P1 C23 100.45(17) . . ?
N2 P1 N1 121.64(17) . . ?
N2 P1 C17 105.50(17) . . ?
N2 P1 C23 116.30(17) . . ?
C17 P1 C23 106.48(16) . . ?
P1 N1 H1 110(3) . . ?
C1 N1 P1 120.7(3) . . ?
C1 N1 H1 112(3) . . ?
C9 N2 P1 126.0(3) . . ?
N1 C1 H1A 108.4 . . ?
N1 C1 C2 111.1(3) . . ?
N1 C1 C3 108.4(3) . . ?
C2 C1 H1A 108.4 . . ?
C3 C1 H1A 108.4 . . ?
C3 C1 C2 112.2(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C1 121.8(3) . . ?
C8 C3 C1 119.2(4) . . ?
C8 C3 C4 119.0(4) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.3(4) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(4) . . ?
C8 C7 H7 119.6 . . ?
C3 C8 C7 120.3(4) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
N2 C9 H9 108.8 . . ?
N2 C9 C10 107.8(3) . . ?
N2 C9 C11 114.2(3) . . ?
C10 C9 H9 108.8 . . ?
C11 C9 H9 108.8 . . ?
C11 C9 C10 108.4(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 120.3(3) . . ?
C12 C11 C16 117.9(4) . . ?
C16 C11 C9 121.6(3) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.5(4) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.3(4) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.1(4) . . ?
C15 C16 H16 119.5 . . ?
C18 C17 P1 119.2(3) . . ?
C22 C17 P1 121.6(3) . . ?
C22 C17 C18 119.1(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(4) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 120.2(4) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 P1 117.0(3) . . ?
C24 C23 C28 119.1(3) . . ?
C28 C23 P1 123.9(3) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(4) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.1(4) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.1(3) . . ?
C27 C28 H28 119.9 . . ?
N3 P2 C45 106.28(17) . . ?
N3 P2 C51 100.40(16) . . ?
N4 P2 N3 121.21(17) . . ?
N4 P2 C45 106.72(17) . . ?
N4 P2 C51 116.02(17) . . ?
C45 P2 C51 104.81(16) . . ?
P2 N3 H3 107(3) . . ?
C29 N3 P2 121.6(2) . . ?
C29 N3 H3 111(3) . . ?
C37 N4 P2 121.9(2) . . ?
N3 C29 H29 108.8 . . ?
N3 C29 C30 110.2(3) . . ?
N3 C29 C31 109.1(3) . . ?
C30 C29 H29 108.8 . . ?
C31 C29 H29 108.8 . . ?
C31 C29 C30 111.0(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C29 120.8(3) . . ?
C32 C31 C36 117.7(4) . . ?
C36 C31 C29 121.5(3) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.1(4) . . ?
C35 C36 H36 119.4 . . ?
N4 C37 H37 108.2 . . ?
N4 C37 C38 108.4(3) . . ?
N4 C37 C39 114.2(3) . . ?
C38 C37 H37 108.2 . . ?
C39 C37 H37 108.2 . . ?
C39 C37 C38 109.3(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C37 120.0(3) . . ?
C40 C39 C44 118.0(4) . . ?
C44 C39 C37 121.9(4) . . ?
C39 C40 H40 119.1 . . ?
C39 C40 C41 121.9(4) . . ?
C41 C40 H40 119.1 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.3(4) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(4) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.3(4) . . ?
C44 C43 H43 119.9 . . ?
C39 C44 H44 119.7 . . ?
C43 C44 C39 120.6(4) . . ?
C43 C44 H44 119.7 . . ?
C46 C45 P2 120.0(3) . . ?
C50 C45 P2 120.4(3) . . ?
C50 C45 C46 119.4(3) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.1(4) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(4) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.6(4) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.6(4) . . ?
C50 C49 H49 119.7 . . ?
C45 C50 H50 120.1 . . ?
C49 C50 C45 119.8(3) . . ?
C49 C50 H50 120.1 . . ?
C52 C51 P2 117.3(3) . . ?
C52 C51 C56 119.1(3) . . ?
C56 C51 P2 123.6(3) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.7(3) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.5 . . ?
C54 C53 C52 119.1(4) . . ?
C54 C53 H53 120.5 . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.6(4) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.9(4) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 H56 120.2 . . ?
C55 C56 C51 119.5(4) . . ?
C55 C56 H56 120.2 . . ?
N5 P3 C73 107.67(17) . . ?
N5 P3 C79 102.61(16) . . ?
N6 P3 N5 116.59(17) . . ?
N6 P3 C73 107.22(17) . . ?
N6 P3 C79 115.98(16) . . ?
C79 P3 C73 106.09(17) . . ?
P3 N5 H5A 109(3) . . ?
C57 N5 H5A 117(3) . . ?
C57 N5 P3 120.0(2) . . ?
C65 N6 P3 122.2(2) . . ?
N5 C57 H57 106.9 . . ?
N5 C57 C58 113.3(3) . . ?
N5 C57 C59 108.5(3) . . ?
C58 C57 H57 106.9 . . ?
C58 C57 C59 113.9(3) . . ?
C59 C57 H57 106.9 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C57 122.1(3) . . ?
C64 C59 C57 119.5(4) . . ?
C64 C59 C60 118.4(4) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.4(4) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.2(4) . . ?
C62 C61 H61 119.9 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 119.9(4) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.1 . . ?
C62 C63 C64 119.8(4) . . ?
C64 C63 H63 120.1 . . ?
C59 C64 C63 121.3(4) . . ?
C59 C64 H64 119.3 . . ?
C63 C64 H64 119.3 . . ?
N6 C65 H65 108.3 . . ?
N6 C65 C66 108.1(3) . . ?
N6 C65 C67 113.8(3) . . ?
C66 C65 H65 108.3 . . ?
C67 C65 H65 108.3 . . ?
C67 C65 C66 109.9(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C65 121.5(3) . . ?
C68 C67 C72 118.5(3) . . ?
C72 C67 C65 119.9(3) . . ?
C67 C68 H68 119.7 . . ?
C67 C68 C69 120.5(4) . . ?
C69 C68 H68 119.7 . . ?
C68 C69 H69 119.8 . . ?
C70 C69 C68 120.4(4) . . ?
C70 C69 H69 119.8 . . ?
C69 C70 H70 120.2 . . ?
C71 C70 C69 119.6(4) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.2(4) . . ?
C72 C71 H71 119.9 . . ?
C67 C72 C71 120.7(3) . . ?
C67 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C74 C73 P3 120.3(3) . . ?
C74 C73 C78 119.5(3) . . ?
C78 C73 P3 120.0(3) . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0(4) . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 120.1 . . ?
C76 C75 C74 119.7(4) . . ?
C76 C75 H75 120.1 . . ?
C75 C76 H76 119.4 . . ?
C75 C76 C77 121.1(4) . . ?
C77 C76 H76 119.4 . . ?
C76 C77 H77 120.4 . . ?
C76 C77 C78 119.1(4) . . ?
C78 C77 H77 120.4 . . ?
C73 C78 H78 119.7 . . ?
C77 C78 C73 120.5(4) . . ?
C77 C78 H78 119.7 . . ?
C80 C79 P3 124.4(3) . . ?
C80 C79 C84 118.5(3) . . ?
C84 C79 P3 117.0(3) . . ?
C79 C80 H80 119.7 . . ?
C81 C80 C79 120.6(4) . . ?
C81 C80 H80 119.7 . . ?
C80 C81 H81 120.1 . . ?
C82 C81 C80 119.8(4) . . ?
C82 C81 H81 120.1 . . ?
C81 C82 H82 119.6 . . ?
C81 C82 C83 120.9(4) . . ?
C83 C82 H82 119.6 . . ?
C82 C83 H83 120.3 . . ?
C82 C83 C84 119.3(4) . . ?
C84 C83 H83 120.3 . . ?
C79 C84 H84 119.6 . . ?
C83 C84 C79 120.9(4) . . ?
C83 C84 H84 119.6 . . ?
N7 P4 C101 105.72(16) . . ?
N7 P4 C107 100.33(16) . . ?
N8 P4 N7 120.40(16) . . ?
N8 P4 C101 106.24(17) . . ?
N8 P4 C107 117.46(16) . . ?
C101 P4 C107 105.32(16) . . ?
P4 N7 H7A 108(3) . . ?
C85 N7 H7A 113(3) . . ?
C85 N7 P4 118.3(2) . . ?
C93 N8 P4 126.3(3) . . ?
N7 C85 H85 108.0 . . ?
N7 C85 C86 111.1(3) . . ?
N7 C85 C87 110.3(3) . . ?
C86 C85 H85 108.0 . . ?
C87 C85 H85 108.0 . . ?
C87 C85 C86 111.4(3) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C85 121.9(3) . . ?
C92 C87 C85 120.4(3) . . ?
C92 C87 C88 117.7(4) . . ?
C87 C88 H88 119.4 . . ?
C89 C88 C87 121.2(4) . . ?
C89 C88 H88 119.4 . . ?
C88 C89 H89 120.2 . . ?
C90 C89 C88 119.7(4) . . ?
C90 C89 H89 120.2 . . ?
C89 C90 H90 119.9 . . ?
C91 C90 C89 120.2(4) . . ?
C91 C90 H90 119.9 . . ?
C90 C91 H91 120.0 . . ?
C90 C91 C92 119.9(4) . . ?
C92 C91 H91 120.0 . . ?
C87 C92 C91 121.2(4) . . ?
C87 C92 H92 119.4 . . ?
C91 C92 H92 119.4 . . ?
N8 C93 H93 108.5 . . ?
N8 C93 C94 108.0(3) . . ?
N8 C93 C95 114.4(3) . . ?
C94 C93 H93 108.5 . . ?
C95 C93 H93 108.5 . . ?
C95 C93 C94 108.7(3) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 C93 120.3(3) . . ?
C96 C95 C100 118.0(4) . . ?
C100 C95 C93 121.6(3) . . ?
C95 C96 H96 119.2 . . ?
C97 C96 C95 121.6(4) . . ?
C97 C96 H96 119.2 . . ?
C96 C97 H97 120.0 . . ?
C96 C97 C98 120.0(4) . . ?
C98 C97 H97 120.0 . . ?
C97 C98 H98 120.3 . . ?
C99 C98 C97 119.4(4) . . ?
C99 C98 H98 120.3 . . ?
C98 C99 H99 119.8 . . ?
C98 C99 C100 120.3(4) . . ?
C100 C99 H99 119.8 . . ?
C95 C100 H100 119.7 . . ?
C99 C100 C95 120.7(4) . . ?
C99 C100 H100 119.7 . . ?
C102 C101 P4 121.6(3) . . ?
C102 C101 C106 119.1(3) . . ?
C106 C101 P4 119.1(3) . . ?
C101 C102 H102 119.9 . . ?
C101 C102 C103 120.2(4) . . ?
C103 C102 H102 119.9 . . ?
C102 C103 H103 119.9 . . ?
C104 C103 C102 120.1(3) . . ?
C104 C103 H103 119.9 . . ?
C103 C104 H104 119.9 . . ?
C103 C104 C105 120.2(4) . . ?
C105 C104 H104 119.9 . . ?
C104 C105 H105 120.0 . . ?
C104 C105 C106 120.1(4) . . ?
C106 C105 H105 120.0 . . ?
C101 C106 H106 119.8 . . ?
C105 C106 C101 120.4(3) . . ?
C105 C106 H106 119.8 . . ?
C108 C107 P4 122.9(3) . . ?
C112 C107 P4 117.8(3) . . ?
C112 C107 C108 119.3(3) . . ?
C107 C108 H108 120.0 . . ?
C109 C108 C107 119.9(4) . . ?
C109 C108 H108 120.0 . . ?
C108 C109 H109 119.8 . . ?
C110 C109 C108 120.5(4) . . ?
C110 C109 H109 119.8 . . ?
C109 C110 H110 120.2 . . ?
C109 C110 C111 119.6(4) . . ?
C111 C110 H110 120.2 . . ?
C110 C111 H111 119.9 . . ?
C112 C111 C110 120.2(4) . . ?
C112 C111 H111 119.9 . . ?
C107 C112 H112 119.8 . . ?
C111 C112 C107 120.5(3) . . ?
C111 C112 H112 119.8 . . ?

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 N1 C1 C2 -86.8(4) . . . . ?
P1 N1 C1 C3 149.5(3) . . . . ?
P1 N2 C9 C10 -149.8(3) . . . . ?
P1 N2 C9 C11 89.7(4) . . . . ?
P1 C17 C18 C19 179.0(3) . . . . ?
P1 C17 C22 C21 -179.4(3) . . . . ?
P1 C23 C24 C25 -179.7(3) . . . . ?
P1 C23 C28 C27 179.2(3) . . . . ?
N1 P1 N2 C9 -76.8(3) . . . . ?
N1 P1 C17 C18 -147.2(3) . . . . ?
N1 P1 C17 C22 34.9(4) . . . . ?
N1 P1 C23 C24 157.9(3) . . . . ?
N1 P1 C23 C28 -23.2(3) . . . . ?
N1 C1 C3 C4 74.1(4) . . . . ?
N1 C1 C3 C8 -106.7(4) . . . . ?
N2 P1 N1 C1 -40.6(3) . . . . ?
N2 P1 C17 C18 -17.4(3) . . . . ?
N2 P1 C17 C22 164.7(3) . . . . ?
N2 P1 C23 C24 24.6(3) . . . . ?
N2 P1 C23 C28 -156.5(3) . . . . ?
N2 C9 C11 C12 -134.5(3) . . . . ?
N2 C9 C11 C16 50.1(4) . . . . ?
C1 C3 C4 C5 -178.8(4) . . . . ?
C1 C3 C8 C7 -179.9(4) . . . . ?
C2 C1 C3 C4 -49.0(5) . . . . ?
C2 C1 C3 C8 130.2(4) . . . . ?
C3 C4 C5 C6 -2.0(7) . . . . ?
C4 C3 C8 C7 -0.7(6) . . . . ?
C4 C5 C6 C7 0.7(7) . . . . ?
C5 C6 C7 C8 0.6(7) . . . . ?
C6 C7 C8 C3 -0.6(7) . . . . ?
C8 C3 C4 C5 2.0(6) . . . . ?
C9 C11 C12 C13 -175.6(3) . . . . ?
C9 C11 C16 C15 174.8(3) . . . . ?
C10 C9 C11 C12 105.3(4) . . . . ?
C10 C9 C11 C16 -70.2(4) . . . . ?
C11 C12 C13 C14 0.8(6) . . . . ?
C12 C11 C16 C15 -0.8(5) . . . . ?
C12 C13 C14 C15 -0.9(6) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C14 C15 C16 C11 0.7(5) . . . . ?
C16 C11 C12 C13 0.0(5) . . . . ?
C17 P1 N1 C1 79.0(3) . . . . ?
C17 P1 N2 C9 163.8(3) . . . . ?
C17 P1 C23 C24 -92.6(3) . . . . ?
C17 P1 C23 C28 86.3(3) . . . . ?
C17 C18 C19 C20 1.4(6) . . . . ?
C18 C17 C22 C21 2.7(6) . . . . ?
C18 C19 C20 C21 0.6(7) . . . . ?
C19 C20 C21 C22 -1.0(7) . . . . ?
C20 C21 C22 C17 -0.7(7) . . . . ?
C22 C17 C18 C19 -3.0(6) . . . . ?
C23 P1 N1 C1 -170.6(3) . . . . ?
C23 P1 N2 C9 46.1(4) . . . . ?
C23 P1 C17 C18 106.7(3) . . . . ?
C23 P1 C17 C22 -71.1(4) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C23 C28 C27 -2.0(5) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C25 C26 C27 C28 0.4(6) . . . . ?
C26 C27 C28 C23 1.1(6) . . . . ?
C28 C23 C24 C25 1.3(5) . . . . ?
P2 N3 C29 C30 -58.5(4) . . . . ?
P2 N3 C29 C31 179.4(3) . . . . ?
P2 N4 C37 C38 -143.0(3) . . . . ?
P2 N4 C37 C39 94.8(3) . . . . ?
P2 C45 C46 C47 174.6(3) . . . . ?
P2 C45 C50 C49 -175.9(3) . . . . ?
P2 C51 C52 C53 -179.4(3) . . . . ?
P2 C51 C56 C55 179.1(3) . . . . ?
N3 P2 N4 C37 -69.5(3) . . . . ?
N3 P2 C45 C46 51.5(3) . . . . ?
N3 P2 C45 C50 -132.6(3) . . . . ?
N3 P2 C51 C52 157.9(3) . . . . ?
N3 P2 C51 C56 -23.7(3) . . . . ?
N3 C29 C31 C32 -122.5(4) . . . . ?
N3 C29 C31 C36 58.7(5) . . . . ?
N4 P2 N3 C29 -35.4(4) . . . . ?
N4 P2 C45 C46 -177.9(3) . . . . ?
N4 P2 C45 C50 -1.9(3) . . . . ?
N4 P2 C51 C52 25.4(3) . . . . ?
N4 P2 C51 C56 -156.2(3) . . . . ?
N4 C37 C39 C40 -149.2(3) . . . . ?
N4 C37 C39 C44 34.3(5) . . . . ?
C29 C31 C32 C33 -177.9(4) . . . . ?
C29 C31 C36 C35 177.8(3) . . . . ?
C30 C29 C31 C32 115.9(4) . . . . ?
C30 C29 C31 C36 -63.0(5) . . . . ?
C31 C32 C33 C34 0.0(7) . . . . ?
C32 C31 C36 C35 -1.1(6) . . . . ?
C32 C33 C34 C35 -1.0(7) . . . . ?
C33 C34 C35 C36 1.0(6) . . . . ?
C34 C35 C36 C31 0.1(6) . . . . ?
C36 C31 C32 C33 1.0(6) . . . . ?
C37 C39 C40 C41 -177.8(3) . . . . ?
C37 C39 C44 C43 177.4(3) . . . . ?
C38 C37 C39 C40 89.1(4) . . . . ?
C38 C37 C39 C44 -87.3(4) . . . . ?
C39 C40 C41 C42 0.5(6) . . . . ?
C40 C39 C44 C43 0.9(5) . . . . ?
C40 C41 C42 C43 0.6(6) . . . . ?
C41 C42 C43 C44 -0.9(6) . . . . ?
C42 C43 C44 C39 0.1(6) . . . . ?
C44 C39 C40 C41 -1.2(5) . . . . ?
C45 P2 N3 C29 86.4(3) . . . . ?
C45 P2 N4 C37 168.9(3) . . . . ?
C45 P2 C51 C52 -92.0(3) . . . . ?
C45 P2 C51 C56 86.4(3) . . . . ?
C45 C46 C47 C48 1.2(6) . . . . ?
C46 C45 C50 C49 0.0(5) . . . . ?
C46 C47 C48 C49 0.5(6) . . . . ?
C47 C48 C49 C50 -1.9(6) . . . . ?
C48 C49 C50 C45 1.6(6) . . . . ?
C50 C45 C46 C47 -1.4(6) . . . . ?
C51 P2 N3 C29 -164.6(3) . . . . ?
C51 P2 N4 C37 52.5(3) . . . . ?
C51 P2 C45 C46 -54.3(3) . . . . ?
C51 P2 C45 C50 121.7(3) . . . . ?
C51 C52 C53 C54 0.3(6) . . . . ?
C52 C51 C56 C55 -2.5(5) . . . . ?
C52 C53 C54 C55 -2.4(6) . . . . ?
C53 C54 C55 C56 2.1(6) . . . . ?
C54 C55 C56 C51 0.4(6) . . . . ?
C56 C51 C52 C53 2.2(5) . . . . ?
P3 N5 C57 C58 -72.1(4) . . . . ?
P3 N5 C57 C59 160.4(3) . . . . ?
P3 N6 C65 C66 -139.2(3) . . . . ?
P3 N6 C65 C67 98.5(3) . . . . ?
P3 C73 C74 C75 174.5(3) . . . . ?
P3 C73 C78 C77 -174.8(3) . . . . ?
P3 C79 C80 C81 176.0(3) . . . . ?
P3 C79 C84 C83 -176.7(3) . . . . ?
N5 P3 N6 C65 -80.4(3) . . . . ?
N5 P3 C73 C74 -122.4(3) . . . . ?
N5 P3 C73 C78 53.7(3) . . . . ?
N5 P3 C79 C80 8.3(3) . . . . ?
N5 P3 C79 C84 -175.6(3) . . . . ?
N5 C57 C59 C60 95.7(4) . . . . ?
N5 C57 C59 C64 -82.7(4) . . . . ?
N6 P3 N5 C57 -40.6(3) . . . . ?
N6 P3 C73 C74 3.8(4) . . . . ?
N6 P3 C73 C78 179.9(3) . . . . ?
N6 P3 C79 C80 -119.9(3) . . . . ?
N6 P3 C79 C84 56.1(3) . . . . ?
N6 C65 C67 C68 40.5(4) . . . . ?
N6 C65 C67 C72 -143.7(3) . . . . ?
C57 C59 C60 C61 -179.7(3) . . . . ?
C57 C59 C64 C63 179.8(4) . . . . ?
C58 C57 C59 C60 -31.5(5) . . . . ?
C58 C57 C59 C64 150.1(4) . . . . ?
C59 C60 C61 C62 0.0(6) . . . . ?
C60 C59 C64 C63 1.4(6) . . . . ?
C60 C61 C62 C63 1.2(7) . . . . ?
C61 C62 C63 C64 -1.2(7) . . . . ?
C62 C63 C64 C59 -0.1(7) . . . . ?
C64 C59 C60 C61 -1.3(6) . . . . ?
C65 C67 C68 C69 175.2(3) . . . . ?
C65 C67 C72 C71 -175.6(3) . . . . ?
C66 C65 C67 C68 -80.9(4) . . . . ?
C66 C65 C67 C72 95.0(4) . . . . ?
C67 C68 C69 C70 0.2(5) . . . . ?
C68 C67 C72 C71 0.3(5) . . . . ?
C68 C69 C70 C71 0.5(5) . . . . ?
C69 C70 C71 C72 -0.8(5) . . . . ?
C70 C71 C72 C67 0.4(5) . . . . ?
C72 C67 C68 C69 -0.6(5) . . . . ?
C73 P3 N5 C57 79.8(3) . . . . ?
C73 P3 N6 C65 158.9(3) . . . . ?
C73 P3 C79 C80 121.2(3) . . . . ?
C73 P3 C79 C84 -62.8(3) . . . . ?
C73 C74 C75 C76 0.7(6) . . . . ?
C74 C73 C78 C77 1.4(6) . . . . ?
C74 C75 C76 C77 0.6(6) . . . . ?
C75 C76 C77 C78 -0.8(7) . . . . ?
C76 C77 C78 C73 -0.2(6) . . . . ?
C78 C73 C74 C75 -1.6(6) . . . . ?
C79 P3 N5 C57 -168.5(3) . . . . ?
C79 P3 N6 C65 40.6(3) . . . . ?
C79 P3 C73 C74 128.3(3) . . . . ?
C79 P3 C73 C78 -55.6(4) . . . . ?
C79 C80 C81 C82 0.3(6) . . . . ?
C80 C79 C84 C83 -0.4(6) . . . . ?
C80 C81 C82 C83 -0.2(7) . . . . ?
C81 C82 C83 C84 -0.3(6) . . . . ?
C82 C83 C84 C79 0.6(6) . . . . ?
C84 C79 C80 C81 0.0(6) . . . . ?
P4 N7 C85 C86 -83.2(3) . . . . ?
P4 N7 C85 C87 152.8(2) . . . . ?
P4 N8 C93 C94 -143.1(3) . . . . ?
P4 N8 C93 C95 95.7(4) . . . . ?
P4 C101 C102 C103 176.6(3) . . . . ?
P4 C101 C106 C105 -177.0(3) . . . . ?
P4 C107 C108 C109 178.6(3) . . . . ?
P4 C107 C112 C111 -178.4(3) . . . . ?
N7 P4 N8 C93 -73.7(3) . . . . ?
N7 P4 C101 C102 33.3(3) . . . . ?
N7 P4 C101 C106 -151.0(3) . . . . ?
N7 P4 C107 C108 -35.8(3) . . . . ?
N7 P4 C107 C112 145.4(3) . . . . ?
N7 C85 C87 C88 67.2(5) . . . . ?
N7 C85 C87 C92 -114.2(4) . . . . ?
N8 P4 N7 C85 -35.8(3) . . . . ?
N8 P4 C101 C102 162.3(3) . . . . ?
N8 P4 C101 C106 -21.9(3) . . . . ?
N8 P4 C107 C108 -168.2(3) . . . . ?
N8 P4 C107 C112 12.9(3) . . . . ?
N8 C93 C95 C96 -141.2(3) . . . . ?
N8 C93 C95 C100 43.8(5) . . . . ?
C85 C87 C88 C89 176.3(4) . . . . ?
C85 C87 C92 C91 -175.9(4) . . . . ?
C86 C85 C87 C88 -56.6(5) . . . . ?
C86 C85 C87 C92 122.0(4) . . . . ?
C87 C88 C89 C90 -0.1(7) . . . . ?
C88 C87 C92 C91 2.8(6) . . . . ?
C88 C89 C90 C91 2.1(7) . . . . ?
C89 C90 C91 C92 -1.7(7) . . . . ?
C90 C91 C92 C87 -0.9(7) . . . . ?
C92 C87 C88 C89 -2.4(6) . . . . ?
C93 C95 C96 C97 -176.4(3) . . . . ?
C93 C95 C100 C99 175.3(3) . . . . ?
C94 C93 C95 C96 98.0(4) . . . . ?
C94 C93 C95 C100 -77.0(4) . . . . ?
C95 C96 C97 C98 1.6(6) . . . . ?
C96 C95 C100 C99 0.2(5) . . . . ?
C96 C97 C98 C99 -0.8(6) . . . . ?
C97 C98 C99 C100 -0.2(5) . . . . ?
C98 C99 C100 C95 0.5(5) . . . . ?
C100 C95 C96 C97 -1.3(5) . . . . ?
C101 P4 N7 C85 84.3(3) . . . . ?
C101 P4 N8 C93 166.4(3) . . . . ?
C101 P4 C107 C108 73.8(3) . . . . ?
C101 P4 C107 C112 -105.0(3) . . . . ?
C101 C102 C103 C104 -0.3(6) . . . . ?
C102 C101 C106 C105 -1.1(5) . . . . ?
C102 C103 C104 C105 0.0(6) . . . . ?
C103 C104 C105 C106 -0.2(6) . . . . ?
C104 C105 C106 C101 0.8(6) . . . . ?
C106 C101 C102 C103 0.9(6) . . . . ?
C107 P4 N7 C85 -166.4(3) . . . . ?
C107 P4 N8 C93 48.9(4) . . . . ?
C107 P4 C101 C102 -72.4(3) . . . . ?
C107 P4 C101 C106 103.4(3) . . . . ?
C107 C108 C109 C110 0.2(6) . . . . ?
C108 C107 C112 C111 2.6(5) . . . . ?
C108 C109 C110 C111 2.0(6) . . . . ?
C109 C110 C111 C112 -2.0(6) . . . . ?
C110 C111 C112 C107 -0.4(6) . . . . ?
C112 C107 C108 C109 -2.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tjfbg116
_database_code_depnum_ccdc_archive 'CCDC 1892954'
loop_
_audit_author_name
_audit_author_address
'Thomas J. Feuerstein'
;KIT
Germany
;
_audit_update_record             
;
2019-01-23 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;
_audit_creation_date             2019-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H56 N4 P2 Rb2'
_chemical_formula_sum            'C56 H56 N4 P2 Rb2'
_chemical_formula_weight         1017.92
_chemical_absolute_configuration rmad
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   12.359(3)
_cell_length_b                   13.352(3)
_cell_length_c                   30.833(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5088.1(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16218
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      1.32
_shelx_estimated_absorpt_T_max   0.610
_shelx_estimated_absorpt_T_min   0.472
_exptl_absorpt_coefficient_mu    2.026
_exptl_absorpt_correction_T_max  0.6095
_exptl_absorpt_correction_T_min  0.4753
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED, X-SHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.367
_exptl_crystal_size_min          0.271
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16064
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.096
_diffrn_reflns_theta_max         25.096
_diffrn_reflns_theta_min         1.662
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                7626
_reflns_number_total             9023
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 2904 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         9023
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.021
_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)+(0.0310P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0604
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C9(H9), C17(H17)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46),
  C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_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
Rb1 Rb 0.29369(3) 0.07857(3) 0.13974(2) 0.03071(10) Uani 1 1 d . . . . .
Rb2 Rb 0.03286(3) -0.00382(3) 0.10395(2) 0.03519(11) Uani 1 1 d . . . . .
P1 P 0.26544(9) -0.18130(7) 0.11127(3) 0.0272(2) Uani 1 1 d . . . . .
P2 P 0.07385(8) 0.24797(7) 0.14302(3) 0.0233(2) Uani 1 1 d . . . . .
N1 N 0.2542(3) -0.1305(2) 0.15717(10) 0.0304(8) Uani 1 1 d . . . . .
N2 N 0.2413(3) -0.0992(2) 0.07497(10) 0.0290(8) Uani 1 1 d . . . . .
N3 N 0.1391(3) 0.2186(2) 0.10035(10) 0.0257(7) Uani 1 1 d . . . . .
N4 N 0.0533(3) 0.1479(2) 0.16933(10) 0.0269(8) Uani 1 1 d . . . . .
C1 C 0.3116(4) -0.1617(3) 0.19644(13) 0.0385(11) Uani 1 1 d . . . . .
H1 H 0.368912 -0.210851 0.187920 0.046 Uiso 1 1 calc R . . . .
C2 C 0.2372(5) -0.2121(3) 0.22908(14) 0.0575(16) Uani 1 1 d . . . . .
H2A H 0.177081 -0.167032 0.236069 0.086 Uiso 1 1 calc GR . . . .
H2B H 0.277879 -0.227330 0.255555 0.086 Uiso 1 1 calc GR . . . .
H2C H 0.208734 -0.274262 0.216662 0.086 Uiso 1 1 calc GR . . . .
C3 C 0.3668(4) -0.0694(3) 0.21464(13) 0.0346(10) Uani 1 1 d . . . . .
C4 C 0.3156(4) -0.0053(3) 0.24375(13) 0.0390(11) Uani 1 1 d . . . . .
H4 H 0.247317 -0.023848 0.255405 0.047 Uiso 1 1 calc R . . . .
C5 C 0.3618(4) 0.0847(4) 0.25614(15) 0.0486(13) Uani 1 1 d . . . . .
H5 H 0.325508 0.126653 0.276360 0.058 Uiso 1 1 calc R . . . .
C6 C 0.4606(5) 0.1139(4) 0.23918(17) 0.0539(14) Uani 1 1 d . . . . .
H6 H 0.491433 0.176505 0.247032 0.065 Uiso 1 1 calc R . . . .
C7 C 0.5131(4) 0.0518(4) 0.21103(17) 0.0558(15) Uani 1 1 d . . . . .
H7 H 0.581027 0.071326 0.199347 0.067 Uiso 1 1 calc R . . . .
C8 C 0.4683(4) -0.0399(4) 0.19925(15) 0.0494(13) Uani 1 1 d . . . . .
H8 H 0.507401 -0.083166 0.180458 0.059 Uiso 1 1 calc R . . . .
C9 C 0.2245(4) -0.1283(3) 0.02958(12) 0.0317(10) Uani 1 1 d . . . . .
H9 H 0.222609 -0.203151 0.028376 0.038 Uiso 1 1 calc R . . . .
C10 C 0.3152(4) -0.0932(3) 0.00007(14) 0.0444(12) Uani 1 1 d . . . . .
H10A H 0.295404 -0.105795 -0.030216 0.067 Uiso 1 1 calc GR . . . .
H10B H 0.381711 -0.129857 0.007048 0.067 Uiso 1 1 calc GR . . . .
H10C H 0.327189 -0.021327 0.004332 0.067 Uiso 1 1 calc GR . . . .
C11 C 0.1143(4) -0.0901(3) 0.01513(12) 0.0289(9) Uani 1 1 d . . . . .
C12 C 0.0991(4) 0.0083(3) 0.00109(13) 0.0380(10) Uani 1 1 d . . . . .
H12 H 0.160026 0.051110 -0.001986 0.046 Uiso 1 1 calc R . . . .
C13 C -0.0034(4) 0.0447(3) -0.00845(15) 0.0476(14) Uani 1 1 d . . . . .
H13 H -0.011953 0.111960 -0.017857 0.057 Uiso 1 1 calc R . . . .
C14 C -0.0924(4) -0.0158(4) -0.00438(16) 0.0521(14) Uani 1 1 d . . . . .
H14 H -0.162535 0.009310 -0.010710 0.063 Uiso 1 1 calc R . . . .
C15 C -0.0787(4) -0.1149(3) 0.00920(15) 0.0447(13) Uani 1 1 d . . . . .
H15 H -0.139759 -0.157574 0.012124 0.054 Uiso 1 1 calc R . . . .
C16 C 0.0237(4) -0.1506(3) 0.01837(13) 0.0359(11) Uani 1 1 d . . . . .
H16 H 0.032200 -0.218356 0.027119 0.043 Uiso 1 1 calc R . . . .
C17 C 0.1985(3) 0.2947(3) 0.07497(12) 0.0262(9) Uani 1 1 d . . . . .
H17 H 0.187211 0.361519 0.088895 0.031 Uiso 1 1 calc R . . . .
C18 C 0.1552(4) 0.2994(3) 0.02861(13) 0.0346(10) Uani 1 1 d . . . . .
H18A H 0.156194 0.232131 0.015862 0.052 Uiso 1 1 calc GR . . . .
H18B H 0.200701 0.344185 0.011282 0.052 Uiso 1 1 calc GR . . . .
H18C H 0.080766 0.324747 0.028948 0.052 Uiso 1 1 calc GR . . . .
C19 C 0.3181(3) 0.2692(3) 0.07728(13) 0.0295(10) Uani 1 1 d . . . . .
C20 C 0.3629(4) 0.1927(3) 0.05248(14) 0.0365(11) Uani 1 1 d . . . . .
H20 H 0.320009 0.161082 0.030868 0.044 Uiso 1 1 calc R . . . .
C21 C 0.4686(4) 0.1616(4) 0.05867(17) 0.0507(14) Uani 1 1 d . . . . .
H21 H 0.497718 0.108994 0.041503 0.061 Uiso 1 1 calc R . . . .
C22 C 0.5318(4) 0.2075(4) 0.08997(18) 0.0567(15) Uani 1 1 d . . . . .
H22 H 0.604074 0.185870 0.094768 0.068 Uiso 1 1 calc R . . . .
C23 C 0.4892(4) 0.2847(4) 0.11409(17) 0.0531(14) Uani 1 1 d . . . . .
H23 H 0.532427 0.317176 0.135313 0.064 Uiso 1 1 calc R . . . .
C24 C 0.3843(4) 0.3149(3) 0.10757(15) 0.0385(10) Uani 1 1 d . . . . .
H24 H 0.356425 0.368723 0.124331 0.046 Uiso 1 1 calc R . . . .
C25 C -0.0301(4) 0.1390(3) 0.20312(13) 0.0305(9) Uani 1 1 d . . . . .
H25 H -0.083(3) 0.197(3) 0.2036(13) 0.037 Uiso 1 1 d R . . . .
C26 C 0.0212(4) 0.1271(4) 0.24779(14) 0.0491(13) Uani 1 1 d . . . . .
H26A H 0.071247 0.070150 0.247432 0.074 Uiso 1 1 calc GR . . . .
H26B H -0.035549 0.115121 0.269391 0.074 Uiso 1 1 calc GR . . . .
H26C H 0.060823 0.188234 0.255274 0.074 Uiso 1 1 calc GR . . . .
C27 C -0.1017(3) 0.0516(3) 0.19048(13) 0.0289(10) Uani 1 1 d . . . . .
C28 C -0.0789(4) -0.0465(3) 0.20205(14) 0.0372(11) Uani 1 1 d . . . . .
H28 H -0.021403 -0.059552 0.221692 0.045 Uiso 1 1 calc R . . . .
C29 C -0.1382(5) -0.1255(3) 0.18557(16) 0.0486(13) Uani 1 1 d . . . . .
H29 H -0.120379 -0.192138 0.193742 0.058 Uiso 1 1 calc R . . . .
C30 C -0.2222(5) -0.1088(4) 0.15756(17) 0.0546(14) Uani 1 1 d . . . . .
H30 H -0.262715 -0.163454 0.146301 0.066 Uiso 1 1 calc R . . . .
C31 C -0.2476(4) -0.0119(4) 0.14587(18) 0.0549(13) Uani 1 1 d . . . . .
H31 H -0.305605 0.000716 0.126392 0.066 Uiso 1 1 calc R . . . .
C32 C -0.1884(4) 0.0667(3) 0.16260(14) 0.0396(11) Uani 1 1 d . . . . .
H32 H -0.207465 0.133246 0.154803 0.048 Uiso 1 1 calc R . . . .
C33 C 0.3972(3) -0.2419(3) 0.10537(14) 0.0317(10) Uani 1 1 d . . . . .
C34 C 0.4819(4) -0.1868(3) 0.08736(13) 0.0373(11) Uani 1 1 d . . . . .
H34 H 0.468819 -0.120583 0.077386 0.045 Uiso 1 1 calc R . . . .
C35 C 0.5859(4) -0.2274(4) 0.08374(15) 0.0476(13) Uani 1 1 d . . . . .
H35 H 0.642675 -0.189913 0.070826 0.057 Uiso 1 1 calc R . . . .
C36 C 0.6046(4) -0.3229(4) 0.09925(17) 0.0547(14) Uani 1 1 d . . . . .
H36 H 0.675214 -0.350710 0.097244 0.066 Uiso 1 1 calc R . . . .
C37 C 0.5236(4) -0.3779(4) 0.11735(17) 0.0518(14) Uani 1 1 d . . . . .
H37 H 0.537856 -0.443323 0.127966 0.062 Uiso 1 1 calc R . . . .
C38 C 0.4196(4) -0.3380(3) 0.12030(15) 0.0402(12) Uani 1 1 d . . . . .
H38 H 0.363209 -0.377050 0.132677 0.048 Uiso 1 1 calc R . . . .
C39 C 0.1697(3) -0.2847(3) 0.10323(14) 0.0297(9) Uani 1 1 d . . . . .
C40 C 0.1829(4) -0.3603(3) 0.07250(14) 0.0334(11) Uani 1 1 d . . . . .
H40 H 0.250074 -0.366933 0.057796 0.040 Uiso 1 1 calc R . . . .
C41 C 0.0991(4) -0.4260(3) 0.06315(15) 0.0427(12) Uani 1 1 d . . . . .
H41 H 0.108948 -0.476347 0.041763 0.051 Uiso 1 1 calc R . . . .
C42 C 0.0021(4) -0.4187(3) 0.08455(15) 0.0444(12) Uani 1 1 d . . . . .
H42 H -0.055125 -0.463456 0.077749 0.053 Uiso 1 1 calc R . . . .
C43 C -0.0122(4) -0.3463(3) 0.11594(16) 0.0424(12) Uani 1 1 d . . . . .
H43 H -0.078822 -0.341763 0.131156 0.051 Uiso 1 1 calc R . . . .
C44 C 0.0714(4) -0.2800(3) 0.12520(14) 0.0355(11) Uani 1 1 d . . . . .
H44 H 0.061210 -0.230527 0.146960 0.043 Uiso 1 1 calc R . . . .
C45 C 0.1496(3) 0.3404(3) 0.17440(13) 0.0258(9) Uani 1 1 d . . . . .
C46 C 0.2263(3) 0.3067(3) 0.20363(12) 0.0310(10) Uani 1 1 d . . . . .
H46 H 0.229182 0.237493 0.210605 0.037 Uiso 1 1 calc R . . . .
C47 C 0.2988(4) 0.3718(3) 0.22292(14) 0.0394(11) Uani 1 1 d . . . . .
H47 H 0.351432 0.346816 0.242594 0.047 Uiso 1 1 calc R . . . .
C48 C 0.2950(4) 0.4725(3) 0.21372(15) 0.0463(12) Uani 1 1 d . . . . .
H48 H 0.344959 0.517256 0.226866 0.056 Uiso 1 1 calc R . . . .
C49 C 0.2180(4) 0.5079(3) 0.18523(13) 0.0390(11) Uani 1 1 d . . . . .
H49 H 0.214744 0.577500 0.178954 0.047 Uiso 1 1 calc R . . . .
C50 C 0.1456(4) 0.4434(3) 0.16573(13) 0.0304(10) Uani 1 1 d . . . . .
H50 H 0.092752 0.468948 0.146301 0.036 Uiso 1 1 calc R . . . .
C51 C -0.0531(3) 0.3135(3) 0.13002(12) 0.0264(9) Uani 1 1 d . . . . .
C52 C -0.1013(3) 0.2909(3) 0.09031(13) 0.0295(10) Uani 1 1 d . . . . .
H52 H -0.066990 0.244789 0.071286 0.035 Uiso 1 1 calc R . . . .
C53 C -0.1984(4) 0.3344(3) 0.07812(13) 0.0348(10) Uani 1 1 d . . . . .
H53 H -0.230039 0.318370 0.050906 0.042 Uiso 1 1 calc R . . . .
C54 C -0.2490(3) 0.4009(3) 0.10551(15) 0.0373(10) Uani 1 1 d . . . . .
H54 H -0.315155 0.431561 0.097072 0.045 Uiso 1 1 calc R . . . .
C55 C -0.2037(4) 0.4231(3) 0.14519(13) 0.0370(10) Uani 1 1 d . . . . .
H55 H -0.239175 0.468520 0.164161 0.044 Uiso 1 1 calc R . . . .
C56 C -0.1068(3) 0.3794(3) 0.15762(13) 0.0316(10) Uani 1 1 d . . . . .
H56 H -0.076730 0.394663 0.185200 0.038 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
Rb1 N1 2.885(3) . ?
Rb1 N2 3.169(3) . ?
Rb1 N3 2.936(3) . ?
Rb1 N4 3.243(3) . ?
Rb1 C3 3.171(4) . ?
Rb1 C4 3.408(4) . ?
Rb1 C5 3.687(5) . ?
Rb1 C7 3.509(5) . ?
Rb1 C8 3.245(4) . ?
Rb1 C19 3.206(4) . ?
Rb1 C20 3.208(4) . ?
Rb1 C21 3.486(4) . ?
Rb1 C24 3.492(4) . ?
Rb2 N1 3.611(3) . ?
Rb2 N2 3.009(3) . ?
Rb2 N3 3.250(3) . ?
Rb2 N4 2.869(3) . ?
Rb2 C11 3.137(4) . ?
Rb2 C12 3.279(4) . ?
Rb2 C13 3.554(5) . ?
Rb2 C14 3.685(5) . ?
Rb2 C15 3.555(5) . ?
Rb2 C16 3.289(4) . ?
Rb2 C27 3.230(4) . ?
Rb2 C28 3.373(4) . ?
Rb2 C29 3.666(5) . ?
Rb2 C32 3.411(4) . ?
P1 N1 1.575(3) . ?
P1 N2 1.594(3) . ?
P1 C33 1.827(4) . ?
P1 C39 1.835(4) . ?
P2 N3 1.592(3) . ?
P2 N4 1.584(3) . ?
P2 C45 1.827(4) . ?
P2 C51 1.840(4) . ?
N1 C1 1.464(5) . ?
N2 C9 1.467(5) . ?
N3 C17 1.478(5) . ?
N4 C25 1.471(5) . ?
C1 C2 1.520(6) . ?
C1 C3 1.517(6) . ?
C3 C4 1.392(6) . ?
C3 C8 1.398(7) . ?
C4 C5 1.385(6) . ?
C5 C6 1.384(7) . ?
C6 C7 1.365(7) . ?
C7 C8 1.391(7) . ?
C9 C10 1.518(6) . ?
C9 C11 1.522(6) . ?
C11 C12 1.396(6) . ?
C11 C16 1.384(6) . ?
C12 C13 1.389(6) . ?
C13 C14 1.370(7) . ?
C14 C15 1.398(6) . ?
C15 C16 1.382(6) . ?
C17 C18 1.528(5) . ?
C17 C19 1.518(6) . ?
C19 C20 1.391(6) . ?
C19 C24 1.384(6) . ?
C20 C21 1.385(7) . ?
C21 C22 1.385(7) . ?
C22 C23 1.376(7) . ?
C23 C24 1.371(6) . ?
C25 C26 1.525(6) . ?
C25 C27 1.516(6) . ?
C27 C28 1.385(5) . ?
C27 C32 1.388(6) . ?
C28 C29 1.382(6) . ?
C29 C30 1.369(7) . ?
C30 C31 1.380(7) . ?
C31 C32 1.380(7) . ?
C33 C34 1.396(6) . ?
C33 C38 1.391(6) . ?
C34 C35 1.399(6) . ?
C35 C36 1.381(7) . ?
C36 C37 1.361(7) . ?
C37 C38 1.394(6) . ?
C39 C40 1.394(6) . ?
C39 C44 1.393(6) . ?
C40 C41 1.387(6) . ?
C41 C42 1.371(7) . ?
C42 C43 1.379(7) . ?
C43 C44 1.389(6) . ?
C45 C46 1.383(6) . ?
C45 C50 1.401(5) . ?
C46 C47 1.382(6) . ?
C47 C48 1.375(6) . ?
C48 C49 1.379(6) . ?
C49 C50 1.380(6) . ?
C51 C52 1.395(5) . ?
C51 C56 1.393(5) . ?
C52 C53 1.386(6) . ?
C53 C54 1.376(6) . ?
C54 C55 1.377(6) . ?
C55 C56 1.386(6) . ?

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
N1 Rb1 N2 50.05(9) . . ?
N1 Rb1 N3 125.70(9) . . ?
N1 Rb1 N4 93.96(9) . . ?
N1 Rb1 C3 46.32(10) . . ?
N1 Rb1 C4 61.31(10) . . ?
N1 Rb1 C5 83.04(10) . . ?
N1 Rb1 C7 85.13(11) . . ?
N1 Rb1 C8 62.30(12) . . ?
N1 Rb1 C19 153.67(10) . . ?
N1 Rb1 C20 131.37(10) . . ?
N1 Rb1 C21 123.10(10) . . ?
N1 Rb1 C24 169.00(10) . . ?
N2 Rb1 N4 101.76(8) . . ?
N2 Rb1 C3 92.89(10) . . ?
N2 Rb1 C4 111.28(9) . . ?
N2 Rb1 C5 132.59(10) . . ?
N2 Rb1 C7 118.44(11) . . ?
N2 Rb1 C8 97.30(11) . . ?
N2 Rb1 C19 103.62(9) . . ?
N2 Rb1 C20 83.21(10) . . ?
N2 Rb1 C21 85.02(12) . . ?
N2 Rb1 C24 124.30(10) . . ?
N3 Rb1 N2 94.79(9) . . ?
N3 Rb1 N4 48.59(8) . . ?
N3 Rb1 C3 152.07(10) . . ?
N3 Rb1 C4 130.56(10) . . ?
N3 Rb1 C5 122.46(10) . . ?
N3 Rb1 C7 145.77(11) . . ?
N3 Rb1 C8 167.74(11) . . ?
N3 Rb1 C19 46.14(10) . . ?
N3 Rb1 C20 61.58(10) . . ?
N3 Rb1 C21 84.51(10) . . ?
N3 Rb1 C24 61.04(9) . . ?
N4 Rb1 C4 84.37(10) . . ?
N4 Rb1 C5 85.92(10) . . ?
N4 Rb1 C7 124.11(11) . . ?
N4 Rb1 C8 126.12(11) . . ?
N4 Rb1 C21 132.78(10) . . ?
N4 Rb1 C24 96.66(9) . . ?
C3 Rb1 N4 103.53(10) . . ?
C3 Rb1 C4 24.08(10) . . ?
C3 Rb1 C5 40.53(11) . . ?
C3 Rb1 C7 42.26(12) . . ?
C3 Rb1 C8 25.14(12) . . ?
C3 Rb1 C19 154.87(11) . . ?
C3 Rb1 C20 146.19(12) . . ?
C3 Rb1 C21 122.94(12) . . ?
C3 Rb1 C24 132.72(11) . . ?
C4 Rb1 C5 22.06(10) . . ?
C4 Rb1 C7 46.81(12) . . ?
C4 Rb1 C21 136.89(12) . . ?
C4 Rb1 C24 122.60(11) . . ?
C7 Rb1 C5 38.39(12) . . ?
C8 Rb1 C4 41.81(12) . . ?
C8 Rb1 C5 46.26(12) . . ?
C8 Rb1 C7 23.36(12) . . ?
C8 Rb1 C21 98.51(13) . . ?
C8 Rb1 C24 112.81(12) . . ?
C19 Rb1 N4 91.64(9) . . ?
C19 Rb1 C4 144.96(10) . . ?
C19 Rb1 C5 123.05(11) . . ?
C19 Rb1 C7 112.61(11) . . ?
C19 Rb1 C8 131.62(12) . . ?
C19 Rb1 C20 25.06(10) . . ?
C19 Rb1 C21 42.14(11) . . ?
C19 Rb1 C24 23.34(10) . . ?
C20 Rb1 N4 110.16(10) . . ?
C20 Rb1 C4 157.55(12) . . ?
C20 Rb1 C5 138.15(12) . . ?
C20 Rb1 C7 111.58(12) . . ?
C20 Rb1 C8 121.91(13) . . ?
C20 Rb1 C21 23.40(11) . . ?
C20 Rb1 C24 41.17(11) . . ?
C21 Rb1 C5 123.32(13) . . ?
C21 Rb1 C7 90.13(13) . . ?
C21 Rb1 C24 46.37(11) . . ?
C24 Rb1 C5 100.55(11) . . ?
C24 Rb1 C7 91.27(11) . . ?
N1 Rb2 C14 135.22(9) . . ?
N1 Rb2 C29 85.25(11) . . ?
N2 Rb2 N1 44.61(8) . . ?
N2 Rb2 N3 91.77(8) . . ?
N2 Rb2 C11 46.43(10) . . ?
N2 Rb2 C12 61.31(10) . . ?
N2 Rb2 C13 84.01(10) . . ?
N2 Rb2 C14 94.13(10) . . ?
N2 Rb2 C15 84.92(10) . . ?
N2 Rb2 C16 62.54(10) . . ?
N2 Rb2 C27 141.54(10) . . ?
N2 Rb2 C28 123.04(10) . . ?
N2 Rb2 C29 120.64(10) . . ?
N2 Rb2 C32 163.84(10) . . ?
N3 Rb2 N1 97.91(8) . . ?
N3 Rb2 C12 79.69(10) . . ?
N3 Rb2 C13 81.44(10) . . ?
N3 Rb2 C14 100.28(10) . . ?
N3 Rb2 C15 120.66(10) . . ?
N3 Rb2 C16 122.08(10) . . ?
N3 Rb2 C28 110.51(9) . . ?
N3 Rb2 C29 131.42(9) . . ?
N3 Rb2 C32 95.14(9) . . ?
N4 Rb2 N1 86.84(8) . . ?
N4 Rb2 N2 115.61(9) . . ?
N4 Rb2 N3 48.93(9) . . ?
N4 Rb2 C11 147.62(10) . . ?
N4 Rb2 C12 128.52(10) . . ?
N4 Rb2 C13 124.59(10) . . ?
N4 Rb2 C14 134.79(10) . . ?
N4 Rb2 C15 154.98(10) . . ?
N4 Rb2 C16 170.94(10) . . ?
N4 Rb2 C27 45.83(10) . . ?
N4 Rb2 C28 61.65(10) . . ?
N4 Rb2 C29 83.19(10) . . ?
N4 Rb2 C32 60.20(10) . . ?
C11 Rb2 N1 88.95(9) . . ?
C11 Rb2 N3 100.15(9) . . ?
C11 Rb2 C12 25.00(10) . . ?
C11 Rb2 C13 41.93(11) . . ?
C11 Rb2 C14 47.73(11) . . ?
C11 Rb2 C15 41.73(11) . . ?
C11 Rb2 C16 24.72(11) . . ?
C11 Rb2 C27 166.04(11) . . ?
C11 Rb2 C28 148.45(10) . . ?
C11 Rb2 C29 128.42(10) . . ?
C11 Rb2 C32 145.23(11) . . ?
C12 Rb2 N1 105.86(10) . . ?
C12 Rb2 C13 23.01(11) . . ?
C12 Rb2 C14 39.68(12) . . ?
C12 Rb2 C15 47.36(11) . . ?
C12 Rb2 C16 42.44(11) . . ?
C12 Rb2 C28 167.86(11) . . ?
C12 Rb2 C29 146.06(11) . . ?
C12 Rb2 C32 134.37(11) . . ?
C13 Rb2 N1 128.61(10) . . ?
C13 Rb2 C14 21.71(11) . . ?
C13 Rb2 C15 39.25(11) . . ?
C13 Rb2 C29 132.63(12) . . ?
C15 Rb2 N1 118.16(9) . . ?
C15 Rb2 C14 22.17(10) . . ?
C15 Rb2 C29 98.95(12) . . ?
C16 Rb2 N1 96.39(9) . . ?
C16 Rb2 C13 47.30(10) . . ?
C16 Rb2 C14 39.86(11) . . ?
C16 Rb2 C15 22.88(11) . . ?
C16 Rb2 C28 127.21(11) . . ?
C16 Rb2 C29 105.48(11) . . ?
C16 Rb2 C32 124.23(11) . . ?
C27 Rb2 N1 97.01(9) . . ?
C27 Rb2 N3 91.55(9) . . ?
C27 Rb2 C12 156.37(11) . . ?
C27 Rb2 C13 134.33(11) . . ?
C27 Rb2 C14 122.85(12) . . ?
C27 Rb2 C15 125.07(12) . . ?
C27 Rb2 C16 141.40(11) . . ?
C27 Rb2 C28 24.10(10) . . ?
C27 Rb2 C29 40.32(10) . . ?
C27 Rb2 C32 23.93(10) . . ?
C28 Rb2 N1 79.85(10) . . ?
C28 Rb2 C13 148.58(12) . . ?
C28 Rb2 C14 129.30(12) . . ?
C28 Rb2 C15 120.51(12) . . ?
C28 Rb2 C29 22.14(10) . . ?
C28 Rb2 C32 40.80(11) . . ?
C29 Rb2 C14 111.15(13) . . ?
C32 Rb2 N1 119.73(9) . . ?
C32 Rb2 C13 111.44(11) . . ?
C32 Rb2 C14 98.97(11) . . ?
C32 Rb2 C15 103.88(11) . . ?
C32 Rb2 C29 45.28(11) . . ?
N1 P1 Rb2 73.35(13) . . ?
N1 P1 N2 108.56(17) . . ?
N1 P1 C33 110.99(19) . . ?
N1 P1 C39 112.86(19) . . ?
N2 P1 Rb2 51.46(12) . . ?
N2 P1 C33 113.68(19) . . ?
N2 P1 C39 107.55(17) . . ?
C33 P1 Rb2 164.05(14) . . ?
C33 P1 C39 103.16(18) . . ?
C39 P1 Rb2 88.45(12) . . ?
N3 P2 C45 110.14(18) . . ?
N3 P2 C51 111.64(17) . . ?
N4 P2 N3 107.27(16) . . ?
N4 P2 C45 112.40(18) . . ?
N4 P2 C51 112.08(17) . . ?
C45 P2 C51 103.37(17) . . ?
Rb1 N1 Rb2 65.79(7) . . ?
P1 N1 Rb1 103.55(15) . . ?
P1 N1 Rb2 81.94(13) . . ?
C1 N1 Rb1 110.3(2) . . ?
C1 N1 Rb2 151.2(3) . . ?
C1 N1 P1 125.3(3) . . ?
Rb2 N2 Rb1 70.77(7) . . ?
P1 N2 Rb1 91.97(13) . . ?
P1 N2 Rb2 104.05(15) . . ?
C9 N2 Rb1 145.9(2) . . ?
C9 N2 Rb2 105.9(2) . . ?
C9 N2 P1 120.9(3) . . ?
Rb1 N3 Rb2 70.52(6) . . ?
P2 N3 Rb1 98.31(14) . . ?
P2 N3 Rb2 89.54(12) . . ?
C17 N3 Rb1 109.5(2) . . ?
C17 N3 Rb2 147.9(2) . . ?
C17 N3 P2 121.4(2) . . ?
Rb2 N4 Rb1 71.42(7) . . ?
P2 N4 Rb1 87.12(13) . . ?
P2 N4 Rb2 104.47(15) . . ?
C25 N4 Rb1 144.9(3) . . ?
C25 N4 Rb2 112.3(2) . . ?
C25 N4 P2 122.9(3) . . ?
N1 C1 Rb2 20.60(19) . . ?
N1 C1 C2 112.4(4) . . ?
N1 C1 C3 107.0(3) . . ?
C2 C1 Rb2 98.6(3) . . ?
C3 C1 Rb2 100.4(2) . . ?
C3 C1 C2 112.7(4) . . ?
C1 C2 Rb1 34.5(2) . . ?
C1 C3 Rb1 96.3(2) . . ?
C4 C3 Rb1 87.6(2) . . ?
C4 C3 C1 122.3(4) . . ?
C4 C3 C8 117.0(4) . . ?
C8 C3 Rb1 80.4(2) . . ?
C8 C3 C1 120.4(4) . . ?
C3 C4 Rb1 68.4(2) . . ?
C5 C4 Rb1 90.4(3) . . ?
C5 C4 C3 121.6(5) . . ?
C4 C5 Rb1 67.5(2) . . ?
C6 C5 Rb1 80.8(3) . . ?
C6 C5 C4 120.2(5) . . ?
C5 C6 Rb1 77.7(3) . . ?
C7 C6 Rb1 70.3(3) . . ?
C7 C6 C5 119.3(5) . . ?
C6 C7 Rb1 88.2(3) . . ?
C6 C7 C8 120.8(5) . . ?
C8 C7 Rb1 67.6(3) . . ?
C3 C8 Rb1 74.5(2) . . ?
C7 C8 Rb1 89.0(3) . . ?
C7 C8 C3 121.1(5) . . ?
N2 C9 Rb1 23.45(16) . . ?
N2 C9 C10 112.7(4) . . ?
N2 C9 C11 108.5(3) . . ?
C10 C9 Rb1 97.1(2) . . ?
C10 C9 C11 112.5(3) . . ?
C11 C9 Rb1 100.8(2) . . ?
Rb2 C10 Rb1 42.99(4) . . ?
C9 C10 Rb1 64.9(2) . . ?
C9 C10 Rb2 32.3(2) . . ?
C9 C11 Rb2 98.9(2) . . ?
C12 C11 Rb2 83.2(2) . . ?
C12 C11 C9 121.8(4) . . ?
C16 C11 Rb2 83.8(2) . . ?
C16 C11 C9 120.5(4) . . ?
C16 C11 C12 117.6(4) . . ?
C11 C12 Rb2 71.8(2) . . ?
C13 C12 Rb2 89.7(3) . . ?
C13 C12 C11 121.2(4) . . ?
C12 C13 Rb2 67.3(3) . . ?
C14 C13 Rb2 84.5(3) . . ?
C14 C13 C12 120.4(4) . . ?
C13 C14 Rb2 73.8(3) . . ?
C13 C14 C15 119.2(5) . . ?
C15 C14 Rb2 73.7(3) . . ?
C14 C15 Rb2 84.2(3) . . ?
C16 C15 Rb2 67.7(2) . . ?
C16 C15 C14 119.9(4) . . ?
C11 C16 Rb2 71.5(2) . . ?
C15 C16 Rb2 89.4(3) . . ?
C15 C16 C11 121.6(4) . . ?
Rb1 C17 Rb2 49.96(5) . . ?
N3 C17 Rb1 48.42(17) . . ?
N3 C17 Rb2 22.20(16) . . ?
N3 C17 C18 110.4(3) . . ?
N3 C17 C19 107.8(3) . . ?
C18 C17 Rb1 130.4(2) . . ?
C18 C17 Rb2 93.5(2) . . ?
C19 C17 Rb1 59.38(18) . . ?
C19 C17 Rb2 103.4(2) . . ?
C19 C17 C18 113.2(3) . . ?
Rb1 C18 Rb2 43.13(4) . . ?
C17 C18 Rb1 35.68(19) . . ?
C17 C18 Rb2 68.4(2) . . ?
C17 C19 Rb1 96.6(2) . . ?
C20 C19 Rb1 77.5(2) . . ?
C20 C19 C17 121.7(4) . . ?
C24 C19 Rb1 90.0(2) . . ?
C24 C19 C17 120.6(4) . . ?
C24 C19 C20 117.4(4) . . ?
C19 C20 Rb1 77.4(2) . . ?
C21 C20 Rb1 89.6(3) . . ?
C21 C20 C19 121.3(5) . . ?
C20 C21 Rb1 67.0(2) . . ?
C20 C21 C22 119.7(5) . . ?
C22 C21 Rb1 89.5(3) . . ?
C21 C22 Rb1 68.8(3) . . ?
C23 C22 Rb1 79.7(3) . . ?
C23 C22 C21 119.5(5) . . ?
C22 C23 Rb1 79.1(3) . . ?
C24 C23 Rb1 68.8(3) . . ?
C24 C23 C22 120.2(5) . . ?
C19 C24 Rb1 66.6(2) . . ?
C23 C24 Rb1 89.8(3) . . ?
C23 C24 C19 121.9(5) . . ?
N4 C25 Rb1 24.30(18) . . ?
N4 C25 C26 110.9(4) . . ?
N4 C25 C27 106.8(3) . . ?
C26 C25 Rb1 90.2(3) . . ?
C27 C25 Rb1 105.5(2) . . ?
C27 C25 C26 113.2(3) . . ?
Rb2 C26 Rb1 44.03(4) . . ?
C25 C26 Rb1 71.2(2) . . ?
C25 C26 Rb2 37.9(2) . . ?
C25 C27 Rb2 95.1(2) . . ?
C28 C27 Rb2 83.8(3) . . ?
C28 C27 C25 122.9(4) . . ?
C28 C27 C32 117.0(4) . . ?
C32 C27 Rb2 85.4(3) . . ?
C32 C27 C25 119.8(4) . . ?
C27 C28 Rb2 72.1(2) . . ?
C29 C28 Rb2 90.9(3) . . ?
C29 C28 C27 121.3(5) . . ?
C28 C29 Rb2 66.9(3) . . ?
C30 C29 Rb2 86.1(3) . . ?
C30 C29 C28 120.6(5) . . ?
C29 C30 Rb2 72.9(3) . . ?
C29 C30 C31 119.3(5) . . ?
C31 C30 Rb2 74.4(3) . . ?
C30 C31 Rb2 84.6(3) . . ?
C32 C31 Rb2 67.1(3) . . ?
C32 C31 C30 119.7(5) . . ?
C27 C32 Rb2 70.7(2) . . ?
C31 C32 Rb2 91.0(3) . . ?
C31 C32 C27 122.0(4) . . ?
P1 C33 Rb1 46.82(10) . . ?
C34 C33 Rb1 79.0(2) . . ?
C34 C33 P1 118.3(3) . . ?
C38 C33 Rb1 147.0(3) . . ?
C38 C33 P1 123.6(3) . . ?
C38 C33 C34 118.0(4) . . ?
C33 C34 Rb1 83.4(2) . . ?
C33 C34 C35 121.1(4) . . ?
C35 C34 Rb1 143.3(3) . . ?
C36 C35 C34 119.0(5) . . ?
C37 C36 C35 121.0(5) . . ?
C36 C37 C38 120.0(5) . . ?
C33 C38 C37 120.9(4) . . ?
P1 C39 Rb2 65.07(11) . . ?
C40 C39 Rb2 135.4(3) . . ?
C40 C39 P1 124.1(3) . . ?
C44 C39 Rb2 66.3(2) . . ?
C44 C39 P1 117.6(3) . . ?
C44 C39 C40 117.7(4) . . ?
C41 C40 C39 120.8(4) . . ?
C42 C41 C40 120.5(4) . . ?
C41 C42 C43 120.0(4) . . ?
C42 C43 Rb2 128.4(3) . . ?
C42 C43 C44 119.7(4) . . ?
C44 C43 Rb2 45.3(2) . . ?
C39 C44 Rb2 94.0(2) . . ?
C43 C44 Rb2 119.5(3) . . ?
C43 C44 C39 121.3(4) . . ?
P2 C45 Rb1 60.28(11) . . ?
C46 C45 Rb1 65.9(2) . . ?
C46 C45 P2 118.5(3) . . ?
C46 C45 C50 117.9(4) . . ?
C50 C45 Rb1 144.0(3) . . ?
C50 C45 P2 123.0(3) . . ?
C45 C46 Rb1 94.3(2) . . ?
C47 C46 Rb1 126.6(3) . . ?
C47 C46 C45 121.3(4) . . ?
C46 C47 Rb1 39.7(2) . . ?
C48 C47 Rb1 134.8(3) . . ?
C48 C47 C46 120.2(4) . . ?
C47 C48 C49 119.4(4) . . ?
C48 C49 C50 120.7(4) . . ?
C49 C50 C45 120.4(4) . . ?
P2 C51 Rb2 51.85(10) . . ?
C52 C51 Rb2 74.8(2) . . ?
C52 C51 P2 116.9(3) . . ?
C56 C51 Rb2 145.9(3) . . ?
C56 C51 P2 125.0(3) . . ?
C56 C51 C52 118.0(4) . . ?
C51 C52 Rb2 87.0(2) . . ?
C53 C52 Rb2 138.3(3) . . ?
C53 C52 C51 121.2(4) . . ?
C54 C53 C52 119.9(4) . . ?
C53 C54 C55 119.9(4) . . ?
C54 C55 C56 120.5(4) . . ?
C55 C56 C51 120.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tjf053
_database_code_depnum_ccdc_archive 'CCDC 1892952'
loop_
_audit_author_name
_audit_author_address
'Thomas J. Feuerstein'
;KIT
Germany
;
_audit_update_record             
;
2019-01-23 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;
_audit_creation_date             2019-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================
_vrf_PLAT340_tjf053              
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01004 Ang.
RESPONSE: Crystals diffracted weakly. Multiple attempts were made to grow better 
diffracting crystals. All results were consistent with the model in this report, 
however, all yielded serious problems due to weak diffraction
and disorder in the atom positions.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H56 N4 Na2 P2'
_chemical_formula_sum            'C56 H56 N4 Na2 P2'
_chemical_formula_weight         892.96
_chemical_absolute_configuration rmad
_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'
Na Na 0.0362 0.0249 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.854(2)
_cell_length_b                   18.092(4)
_cell_length_c                   12.986(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.13(3)
_cell_angle_gamma                90
_cell_volume                     2500.2(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8527
_cell_measurement_temperature    210
_cell_measurement_theta_max      28.60
_cell_measurement_theta_min      1.75
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.5757
_exptl_absorpt_correction_T_min  0.3606
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-Red, X-Shape & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.109
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.1401
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21802
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.083
_diffrn_reflns_theta_min         1.914
_diffrn_ambient_temperature      210.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                5402
_reflns_number_total             9684
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 1568 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.20(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         9684
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      0.830
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0088P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0696
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C25(H25), C9(H9), C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C44(H44), C46(H46), C43(H43), C37(H37), C20(H20), C50(H50),
 C34(H34), C24(H24), C40(H40), C56(H56), C38(H38), C35(H35), C41(H41), C36(H36),
  C42(H42), C23(H23), C30(H30), C29(H29), C53(H53), C48(H48), C55(H55),
 C22(H22), C8(H8), C49(H49), C6(H6), C52(H52), C32(H32), C54(H54), C16(H16),
 C14(H14), C21(H21), C47(H47), C12(H12), C7(H7), C15(H15), C5(H5), C31(H31),
 C4(H4), C13(H13)
2.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C18(H18a,H18b,H18c), C26(H26a,H26b,H26c), C10(H10a,H10b,H10c)
;
_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 -1.81666(13) -0.37939(7) -1.59397(13) 0.0362(4) Uani 1 1 d . . . . .
P2 P -1.40888(12) -0.39866(8) -1.13912(13) 0.0337(4) Uani 1 1 d . . . . .
Na1 Na -1.66497(18) -0.35992(13) -1.2943(2) 0.0539(7) Uani 1 1 d . . . . .
N2 N -1.6910(4) -0.4242(2) -1.5660(4) 0.0406(12) Uani 1 1 d . . . . .
N1 N -1.8029(4) -0.3342(2) -1.4819(4) 0.0394(12) Uani 1 1 d . . . . .
N3 N -1.5156(3) -0.4587(2) -1.2059(4) 0.0333(11) Uani 1 1 d . . . . .
C51 C -1.2515(4) -0.4377(3) -1.0882(5) 0.0382(15) Uani 1 1 d . . . . .
C45 C -1.4130(4) -0.3655(3) -1.0088(5) 0.0366(14) Uani 1 1 d . . . . .
N4 N -1.4374(4) -0.3352(2) -1.2333(4) 0.0381(12) Uani 1 1 d . . . . .
C39 C -1.9559(5) -0.4384(3) -1.6395(5) 0.0366(14) Uani 1 1 d . . . . .
C11 C -1.5124(5) -0.4664(3) -1.5912(5) 0.0388(14) Uani 1 1 d . . . . .
C28 C -1.4394(6) -0.2416(3) -1.4205(6) 0.0470(16) Uani 1 1 d . . . . .
H28 H -1.521663 -0.253696 -1.430541 0.056 Uiso 1 1 calc R . . . .
C44 C -2.0778(4) -0.4112(3) -1.6895(5) 0.0424(15) Uani 1 1 d . . . . .
H44 H -2.091119 -0.360507 -1.710390 0.051 Uiso 1 1 calc R . . . .
C46 C -1.3228(5) -0.3171(3) -0.9330(5) 0.0473(16) Uani 1 1 d . . . . .
H46 H -1.250095 -0.305911 -0.943216 0.057 Uiso 1 1 calc R . . . .
C43 C -2.1806(5) -0.4554(3) -1.7097(5) 0.0466(16) Uani 1 1 d . . . . .
H43 H -2.262685 -0.434791 -1.742381 0.056 Uiso 1 1 calc R . . . .
C33 C -1.8529(4) -0.3177(3) -1.7172(5) 0.0377(14) Uani 1 1 d . . . . .
C37 C -1.8129(6) -0.2015(3) -1.7860(7) 0.0581(19) Uani 1 1 d . . . . .
H37 H -1.768660 -0.155880 -1.770662 0.070 Uiso 1 1 calc R . . . .
C17 C -1.5164(5) -0.5310(3) -1.1536(5) 0.0414(15) Uani 1 1 d . . . . .
H17 H -1.463842 -0.527302 -1.068801 0.050 Uiso 1 1 calc R . . . .
C25 C -1.3636(5) -0.2673(3) -1.2113(5) 0.0413(15) Uani 1 1 d . . . . .
H25 H -1.280535 -0.275825 -1.143930 0.050 Uiso 1 1 calc R . . . .
C20 C -1.7493(5) -0.5419(3) -1.2821(6) 0.0542(18) Uani 1 1 d . . . . .
H20 H -1.735336 -0.519063 -1.341346 0.065 Uiso 1 1 calc R . . . .
C50 C -1.5149(5) -0.3824(3) -0.9865(5) 0.0475(15) Uani 1 1 d . . . . .
H50 H -1.577020 -0.415881 -1.035552 0.057 Uiso 1 1 calc R . . . .
C9 C -1.6496(5) -0.4427(3) -1.6536(5) 0.0461(16) Uani 1 1 d . . . . .
H9 H -1.652852 -0.396428 -1.697034 0.055 Uiso 1 1 calc R . . . .
C34 C -1.9385(5) -0.3342(3) -1.8302(5) 0.0442(15) Uani 1 1 d . . . . .
H34 H -1.981349 -0.380267 -1.846976 0.053 Uiso 1 1 calc R . . . .
C24 C -1.6735(6) -0.5855(3) -1.0927(6) 0.0564(18) Uani 1 1 d . . . . .
H24 H -1.606523 -0.593182 -1.018585 0.068 Uiso 1 1 calc R . . . .
C40 C -1.9402(5) -0.5133(3) -1.6140(5) 0.0497(17) Uani 1 1 d . . . . .
H40 H -1.858138 -0.533968 -1.581005 0.060 Uiso 1 1 calc R . . . .
C19 C -1.6497(5) -0.5519(3) -1.1762(6) 0.0429(15) Uani 1 1 d . . . . .
C56 C -1.2002(5) -0.4802(3) -0.9871(5) 0.0444(16) Uani 1 1 d . . . . .
H56 H -1.241717 -0.482817 -0.939164 0.053 Uiso 1 1 calc R . . . .
C38 C -1.7897(5) -0.2509(3) -1.6967(6) 0.0469(16) Uani 1 1 d . . . . .
H38 H -1.730009 -0.238613 -1.620999 0.056 Uiso 1 1 calc R . . . .
C1 C -1.9140(5) -0.3033(3) -1.4741(5) 0.0413(15) Uani 1 1 d . . . . .
H1 H -1.980735 -0.342170 -1.499190 0.050 Uiso 1 1 calc R . . . .
C3 C -1.8752(5) -0.2861(3) -1.3472(6) 0.0424(15) Uani 1 1 d . . . . .
C35 C -1.9611(5) -0.2844(4) -1.9173(6) 0.0543(18) Uani 1 1 d . . . . .
H35 H -2.020416 -0.296062 -1.993339 0.065 Uiso 1 1 calc R . . . .
C41 C -2.0437(5) -0.5584(3) -1.6364(6) 0.060(2) Uani 1 1 d . . . . .
H41 H -2.031325 -0.609675 -1.619678 0.072 Uiso 1 1 calc R . . . .
C36 C -1.8985(6) -0.2177(3) -1.8953(6) 0.0596(19) Uani 1 1 d . . . . .
H36 H -1.914772 -0.183476 -1.955667 0.072 Uiso 1 1 calc R . . . .
C27 C -1.3409(5) -0.2469(3) -1.3126(6) 0.0427(15) Uani 1 1 d . . . . .
C42 C -2.1636(5) -0.5297(3) -1.6824(6) 0.0560(18) Uani 1 1 d . . . . .
H42 H -2.233488 -0.560506 -1.695165 0.067 Uiso 1 1 calc R . . . .
C2 C -1.9685(5) -0.2345(3) -1.5484(5) 0.0581(18) Uani 1 1 d . . . . .
H2A H -1.902585 -0.197001 -1.529044 0.087 Uiso 1 1 calc GR . . . .
H2B H -2.037275 -0.214674 -1.534226 0.087 Uiso 1 1 calc GR . . . .
H2C H -2.000393 -0.247843 -1.629570 0.087 Uiso 1 1 calc GR . . . .
C23 C -1.7941(6) -0.6085(3) -1.1153(7) 0.066(2) Uani 1 1 d . . . . .
H23 H -1.808573 -0.631681 -1.056590 0.079 Uiso 1 1 calc R . . . .
C18 C -1.4605(5) -0.5905(3) -1.2007(7) 0.067(2) Uani 1 1 d . . . . .
H18A H -1.509443 -0.593503 -1.284182 0.100 Uiso 1 1 calc GR . . . .
H18B H -1.463021 -0.638286 -1.166283 0.100 Uiso 1 1 calc GR . . . .
H18C H -1.373230 -0.577843 -1.181963 0.100 Uiso 1 1 calc GR . . . .
C30 C -1.3045(7) -0.2030(4) -1.5029(7) 0.070(2) Uani 1 1 d . . . . .
H30 H -1.291993 -0.187751 -1.567193 0.085 Uiso 1 1 calc R . . . .
C26 C -1.4307(6) -0.2026(3) -1.1823(6) 0.0622(19) Uani 1 1 d . . . . .
H26A H -1.514700 -0.195711 -1.245389 0.093 Uiso 1 1 calc GR . . . .
H26B H -1.381662 -0.157188 -1.171377 0.093 Uiso 1 1 calc GR . . . .
H26C H -1.437978 -0.214052 -1.111674 0.093 Uiso 1 1 calc GR . . . .
C29 C -1.4225(6) -0.2193(3) -1.5153(6) 0.0601(19) Uani 1 1 d . . . . .
H29 H -1.492674 -0.215277 -1.588419 0.072 Uiso 1 1 calc R . . . .
C53 C -1.0753(6) -0.4726(4) -1.1236(7) 0.066(2) Uani 1 1 d . . . . .
H53 H -1.032009 -0.469324 -1.170098 0.079 Uiso 1 1 calc R . . . .
C48 C -1.4388(7) -0.3027(4) -0.8237(6) 0.065(2) Uani 1 1 d . . . . .
H48 H -1.447462 -0.280998 -0.760925 0.078 Uiso 1 1 calc R . . . .
C55 C -1.0883(5) -0.5182(3) -0.9579(6) 0.060(2) Uani 1 1 d . . . . .
H55 H -1.053496 -0.546653 -0.889493 0.071 Uiso 1 1 calc R . . . .
C22 C -1.8915(6) -0.5980(4) -1.2205(8) 0.064(2) Uani 1 1 d . . . . .
H22 H -1.973739 -0.613892 -1.235523 0.076 Uiso 1 1 calc R . . . .
C8 C -1.7942(5) -0.2292(3) -1.2932(6) 0.0568(19) Uani 1 1 d . . . . .
H8 H -1.766248 -0.198018 -1.336126 0.068 Uiso 1 1 calc R . . . .
C10 C -1.7289(5) -0.5011(4) -1.7406(6) 0.079(2) Uani 1 1 d . . . . .
H10A H -1.730046 -0.546620 -1.700088 0.118 Uiso 1 1 calc GR . . . .
H10B H -1.692453 -0.511455 -1.793775 0.118 Uiso 1 1 calc GR . . . .
H10C H -1.814906 -0.482797 -1.783650 0.118 Uiso 1 1 calc GR . . . .
C49 C -1.5281(6) -0.3516(3) -0.8947(6) 0.0614(19) Uani 1 1 d . . . . .
H49 H -1.598017 -0.364180 -0.880891 0.074 Uiso 1 1 calc R . . . .
C6 C -1.7933(7) -0.2592(5) -1.1151(7) 0.086(3) Uani 1 1 d . . . . .
H6 H -1.766412 -0.249244 -1.035920 0.103 Uiso 1 1 calc R . . . .
C52 C -1.1868(5) -0.4344(3) -1.1539(6) 0.0524(17) Uani 1 1 d . . . . .
H52 H -1.219388 -0.405175 -1.221607 0.063 Uiso 1 1 calc R . . . .
C32 C -1.2217(6) -0.2300(3) -1.3015(7) 0.062(2) Uani 1 1 d . . . . .
H32 H -1.151410 -0.232845 -1.228309 0.074 Uiso 1 1 calc R . . . .
C54 C -1.0277(6) -0.5152(4) -1.0264(7) 0.063(2) Uani 1 1 d . . . . .
H54 H -0.952652 -0.542684 -1.006460 0.075 Uiso 1 1 calc R . . . .
C16 C -1.4169(5) -0.4158(3) -1.5650(5) 0.0569(18) Uani 1 1 d . . . . .
H16 H -1.436301 -0.366678 -1.592976 0.068 Uiso 1 1 calc R . . . .
C14 C -1.2624(7) -0.5058(7) -1.4590(7) 0.097(3) Uani 1 1 d . . . . .
H14 H -1.177208 -0.519346 -1.413704 0.117 Uiso 1 1 calc R . . . .
C21 C -1.8702(6) -0.5645(4) -1.3046(7) 0.066(2) Uani 1 1 d . . . . .
H21 H -1.937819 -0.556552 -1.378322 0.079 Uiso 1 1 calc R . . . .
C47 C -1.3382(6) -0.2853(3) -0.8430(6) 0.0582(19) Uani 1 1 d . . . . .
H47 H -1.277692 -0.250945 -0.794212 0.070 Uiso 1 1 calc R . . . .
C12 C -1.4778(6) -0.5368(3) -1.5510(6) 0.064(2) Uani 1 1 d . . . . .
H12 H -1.540858 -0.573610 -1.569584 0.076 Uiso 1 1 calc R . . . .
C7 C -1.7521(6) -0.2164(4) -1.1757(7) 0.072(2) Uani 1 1 d . . . . .
H7 H -1.694498 -0.177529 -1.138983 0.086 Uiso 1 1 calc R . . . .
C15 C -1.2931(7) -0.4357(5) -1.4987(7) 0.085(3) Uani 1 1 d . . . . .
H15 H -1.228720 -0.399803 -1.480664 0.101 Uiso 1 1 calc R . . . .
C5 C -1.8744(7) -0.3179(5) -1.1657(8) 0.091(3) Uani 1 1 d . . . . .
H5 H -1.901775 -0.348737 -1.121990 0.109 Uiso 1 1 calc R . . . .
C31 C -1.2046(7) -0.2089(4) -1.3970(8) 0.078(3) Uani 1 1 d . . . . .
H31 H -1.122273 -0.198566 -1.388276 0.093 Uiso 1 1 calc R . . . .
C4 C -1.9144(6) -0.3301(4) -1.2824(7) 0.071(2) Uani 1 1 d . . . . .
H4 H -1.970320 -0.369896 -1.318368 0.086 Uiso 1 1 calc R . . . .
C13 C -1.3552(8) -0.5556(5) -1.4851(7) 0.092(3) Uani 1 1 d . . . . .
H13 H -1.335080 -0.604692 -1.457158 0.110 Uiso 1 1 calc R . . . .
Na2 Na -1.50938(19) -0.42641(13) -1.3907(2) 0.0533(7) Uani 1 1 d . . . . .


_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 N2 1.591(4) . ?
P1 N1 1.613(5) . ?
P1 C39 1.831(5) . ?
P1 C33 1.839(6) . ?
P2 N3 1.602(4) . ?
P2 C51 1.825(5) . ?
P2 C45 1.816(6) . ?
P2 N4 1.601(4) . ?
Na1 N1 2.306(5) . ?
Na1 N3 2.420(4) . ?
Na1 N4 2.494(5) . ?
Na1 C3 2.637(5) . ?
Na1 C8 2.821(6) . ?
Na1 C4 3.075(7) . ?
N2 C9 1.464(7) . ?
N2 Na2 2.345(5) . ?
N1 C1 1.475(6) . ?
N3 C17 1.477(6) . ?
N3 Na2 2.502(5) . ?
C51 C56 1.406(7) . ?
C51 C52 1.377(8) . ?
C45 C46 1.397(7) . ?
C45 C50 1.395(7) . ?
N4 C25 1.461(6) . ?
N4 Na2 2.468(5) . ?
C39 C44 1.388(6) . ?
C39 C40 1.387(7) . ?
C11 C9 1.525(7) . ?
C11 C16 1.377(7) . ?
C11 C12 1.368(7) . ?
C11 Na2 2.687(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.376(8) . ?
C28 C29 1.393(8) . ?
C44 H44 0.9500 . ?
C44 C43 1.382(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.384(9) . ?
C43 H43 0.9500 . ?
C43 C42 1.382(7) . ?
C33 C34 1.400(7) . ?
C33 C38 1.386(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(8) . ?
C37 C36 1.365(8) . ?
C17 H17 1.0000 . ?
C17 C19 1.522(7) . ?
C17 C18 1.525(8) . ?
C25 H25 1.0000 . ?
C25 C27 1.501(8) . ?
C25 C26 1.552(7) . ?
C20 H20 0.9500 . ?
C20 C19 1.374(7) . ?
C20 C21 1.392(8) . ?
C50 H50 0.9500 . ?
C50 C49 1.385(8) . ?
C9 H9 1.0000 . ?
C9 C10 1.531(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(8) . ?
C24 H24 0.9500 . ?
C24 C19 1.376(9) . ?
C24 C23 1.390(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(7) . ?
C56 H56 0.9500 . ?
C56 C55 1.390(7) . ?
C38 H38 0.9500 . ?
C1 H1 1.0000 . ?
C1 C3 1.534(8) . ?
C1 C2 1.533(7) . ?
C3 C8 1.371(7) . ?
C3 C4 1.380(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(7) . ?
C36 H36 0.9500 . ?
C27 C32 1.389(8) . ?
C42 H42 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C22 1.359(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C29 1.368(8) . ?
C30 C31 1.368(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.387(7) . ?
C53 C54 1.371(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.376(8) . ?
C48 C47 1.359(8) . ?
C55 H55 0.9500 . ?
C55 C54 1.368(10) . ?
C22 H22 0.9500 . ?
C22 C21 1.367(10) . ?
C8 H8 0.9500 . ?
C8 C7 1.400(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C49 H49 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.340(10) . ?
C6 C5 1.387(10) . ?
C52 H52 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.395(10) . ?
C54 H54 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.382(9) . ?
C16 Na2 2.924(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.356(10) . ?
C14 C13 1.344(11) . ?
C21 H21 0.9500 . ?
C47 H47 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.366(9) . ?
C12 Na2 3.025(7) . ?
C7 H7 0.9500 . ?
C15 H15 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.391(10) . ?
C31 H31 0.9500 . ?
C4 H4 0.9500 . ?
C13 H13 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
N2 P1 N1 109.8(2) . . ?
N2 P1 C39 113.4(2) . . ?
N2 P1 C33 110.1(3) . . ?
N1 P1 C39 107.8(3) . . ?
N1 P1 C33 111.7(2) . . ?
C39 P1 C33 103.9(3) . . ?
N3 P2 C51 111.8(2) . . ?
N3 P2 C45 113.0(2) . . ?
C45 P2 C51 103.5(3) . . ?
N4 P2 N3 102.8(2) . . ?
N4 P2 C51 113.1(3) . . ?
N4 P2 C45 113.0(2) . . ?
N1 Na1 N3 132.83(18) . . ?
N1 Na1 N4 117.61(19) . . ?
N1 Na1 C3 58.24(19) . . ?
N1 Na1 C8 72.69(19) . . ?
N1 Na1 C4 76.6(2) . . ?
N3 Na1 N4 61.23(14) . . ?
N3 Na1 C3 155.2(2) . . ?
N3 Na1 C8 154.5(2) . . ?
N3 Na1 C4 128.6(2) . . ?
N4 Na1 C3 139.25(19) . . ?
N4 Na1 C8 111.23(18) . . ?
N4 Na1 C4 151.9(2) . . ?
C3 Na1 C8 28.85(16) . . ?
C3 Na1 C4 26.57(18) . . ?
C8 Na1 C4 46.9(2) . . ?
P1 N2 Na2 126.7(3) . . ?
C9 N2 P1 122.7(4) . . ?
C9 N2 Na2 105.8(3) . . ?
P1 N1 Na1 126.5(2) . . ?
C1 N1 P1 121.1(3) . . ?
C1 N1 Na1 104.0(3) . . ?
P2 N3 Na1 89.66(19) . . ?
P2 N3 Na2 90.6(2) . . ?
Na1 N3 Na2 72.39(14) . . ?
C17 N3 P2 121.0(3) . . ?
C17 N3 Na1 136.1(3) . . ?
C17 N3 Na2 131.1(3) . . ?
C56 C51 P2 120.2(5) . . ?
C52 C51 P2 121.2(5) . . ?
C52 C51 C56 118.2(5) . . ?
C46 C45 P2 122.5(4) . . ?
C50 C45 P2 120.2(4) . . ?
C50 C45 C46 117.0(5) . . ?
P2 N4 Na1 87.1(2) . . ?
P2 N4 Na2 91.91(19) . . ?
C25 N4 P2 123.1(4) . . ?
C25 N4 Na1 133.1(3) . . ?
C25 N4 Na2 133.1(4) . . ?
Na2 N4 Na1 71.74(13) . . ?
C44 C39 P1 123.3(4) . . ?
C40 C39 P1 119.0(4) . . ?
C40 C39 C44 117.4(5) . . ?
C9 C11 Na2 89.7(3) . . ?
C16 C11 C9 120.8(5) . . ?
C16 C11 Na2 85.6(4) . . ?
C12 C11 C9 122.4(5) . . ?
C12 C11 C16 116.6(6) . . ?
C12 C11 Na2 90.5(4) . . ?
C27 C28 H28 118.9 . . ?
C27 C28 C29 122.1(6) . . ?
C29 C28 H28 118.9 . . ?
C39 C44 H44 118.9 . . ?
C43 C44 C39 122.2(5) . . ?
C43 C44 H44 118.9 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.7(6) . . ?
C47 C46 H46 119.6 . . ?
C44 C43 H43 120.1 . . ?
C44 C43 C42 119.8(5) . . ?
C42 C43 H43 120.1 . . ?
C34 C33 P1 124.5(4) . . ?
C38 C33 P1 117.6(5) . . ?
C38 C33 C34 117.9(5) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.8(6) . . ?
N3 C17 H17 108.6 . . ?
N3 C17 C19 110.3(4) . . ?
N3 C17 C18 110.4(5) . . ?
C19 C17 H17 108.6 . . ?
C19 C17 C18 110.2(4) . . ?
C18 C17 H17 108.6 . . ?
N4 C25 H25 108.4 . . ?
N4 C25 C27 111.0(5) . . ?
N4 C25 C26 110.8(5) . . ?
C27 C25 H25 108.4 . . ?
C27 C25 C26 109.6(5) . . ?
C26 C25 H25 108.4 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.5(7) . . ?
C21 C20 H20 119.2 . . ?
C45 C50 H50 119.1 . . ?
C49 C50 C45 121.8(6) . . ?
C49 C50 H50 119.1 . . ?
N2 C9 C11 107.2(5) . . ?
N2 C9 H9 107.7 . . ?
N2 C9 C10 115.1(5) . . ?
C11 C9 H9 107.7 . . ?
C11 C9 C10 111.2(5) . . ?
C10 C9 H9 107.7 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.7(6) . . ?
C35 C34 H34 119.7 . . ?
C19 C24 H24 119.5 . . ?
C19 C24 C23 120.9(6) . . ?
C23 C24 H24 119.5 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(5) . . ?
C41 C40 H40 119.7 . . ?
C20 C19 C17 121.4(6) . . ?
C20 C19 C24 117.6(6) . . ?
C24 C19 C17 120.9(6) . . ?
C51 C56 H56 120.2 . . ?
C55 C56 C51 119.5(6) . . ?
C55 C56 H56 120.2 . . ?
C33 C38 C37 120.6(6) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
N1 C1 H1 108.2 . . ?
N1 C1 C3 107.2(4) . . ?
N1 C1 C2 114.0(5) . . ?
C3 C1 H1 108.2 . . ?
C2 C1 H1 108.2 . . ?
C2 C1 C3 110.9(5) . . ?
C1 C3 Na1 88.8(3) . . ?
C8 C3 Na1 83.0(3) . . ?
C8 C3 C1 120.8(6) . . ?
C8 C3 C4 118.0(7) . . ?
C4 C3 Na1 94.7(4) . . ?
C4 C3 C1 121.1(6) . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.7(6) . . ?
C36 C35 H35 119.7 . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.1(6) . . ?
C42 C41 H41 119.5 . . ?
C37 C36 C35 119.4(6) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C28 C27 C25 120.6(5) . . ?
C28 C27 C32 117.3(6) . . ?
C32 C27 C25 122.0(6) . . ?
C43 C42 H42 120.6 . . ?
C41 C42 C43 118.9(6) . . ?
C41 C42 H42 120.6 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.7(7) . . ?
C22 C23 H23 119.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.2(7) . . ?
C31 C30 H30 120.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(7) . . ?
C30 C29 H29 120.1 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C54 C53 C52 119.7(7) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.2(6) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 C56 121.0(7) . . ?
C54 C55 H55 119.5 . . ?
C23 C22 H22 120.3 . . ?
C23 C22 C21 119.4(6) . . ?
C21 C22 H22 120.3 . . ?
Na1 C8 H8 99.5 . . ?
C3 C8 Na1 68.1(3) . . ?
C3 C8 H8 119.5 . . ?
C3 C8 C7 121.0(7) . . ?
C7 C8 Na1 102.1(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C50 C49 H49 120.3 . . ?
C48 C49 C50 119.4(6) . . ?
C48 C49 H49 120.3 . . ?
C7 C6 H6 119.4 . . ?
C7 C6 C5 121.3(8) . . ?
C5 C6 H6 119.4 . . ?
C51 C52 C53 121.6(6) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C27 C32 H32 119.8 . . ?
C27 C32 C31 120.5(7) . . ?
C31 C32 H32 119.8 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0(6) . . ?
C55 C54 H54 120.0 . . ?
C11 C16 H16 119.6 . . ?
C11 C16 C15 120.8(7) . . ?
C11 C16 Na2 66.4(4) . . ?
C15 C16 H16 119.6 . . ?
C15 C16 Na2 99.1(5) . . ?
Na2 C16 H16 104.3 . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.5(7) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(7) . . ?
C22 C21 H21 120.1 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.8(6) . . ?
C48 C47 H47 119.6 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 Na2 62.7(4) . . ?
C13 C12 C11 121.9(7) . . ?
C13 C12 H12 119.1 . . ?
C13 C12 Na2 98.8(5) . . ?
Na2 C12 H12 108.4 . . ?
C8 C7 H7 120.1 . . ?
C6 C7 C8 119.8(8) . . ?
C6 C7 H7 120.1 . . ?
C16 C15 H15 119.5 . . ?
C14 C15 C16 120.9(8) . . ?
C14 C15 H15 119.5 . . ?
C6 C5 H5 121.0 . . ?
C6 C5 C4 118.1(8) . . ?
C4 C5 H5 121.0 . . ?
C30 C31 C32 121.0(7) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
Na1 C4 H4 108.7 . . ?
C3 C4 Na1 58.7(3) . . ?
C3 C4 C5 121.8(7) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 Na1 102.0(4) . . ?
C5 C4 H4 119.1 . . ?
C14 C13 C12 121.2(8) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
N2 Na2 N3 122.18(17) . . ?
N2 Na2 N4 128.81(17) . . ?
N2 Na2 C11 56.61(17) . . ?
N2 Na2 C16 75.19(17) . . ?
N2 Na2 C12 71.48(17) . . ?
N3 Na2 C11 150.77(18) . . ?
N3 Na2 C16 159.59(18) . . ?
N3 Na2 C12 124.81(18) . . ?
N4 Na2 N3 60.49(15) . . ?
N4 Na2 C11 146.59(19) . . ?
N4 Na2 C16 119.13(19) . . ?
N4 Na2 C12 155.36(18) . . ?
C11 Na2 C16 28.01(15) . . ?
C11 Na2 C12 26.88(15) . . ?
C16 Na2 C12 46.20(18) . . ?

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 N2 C9 C11 165.3(4) . . . . ?
P1 N2 C9 C10 -70.4(6) . . . . ?
P1 N1 C1 C3 162.8(4) . . . . ?
P1 N1 C1 C2 -74.2(6) . . . . ?
P1 C39 C44 C43 -171.6(5) . . . . ?
P1 C39 C40 C41 173.2(5) . . . . ?
P1 C33 C34 C35 179.3(4) . . . . ?
P1 C33 C38 C37 -179.8(5) . . . . ?
P2 N3 C17 C19 138.1(4) . . . . ?
P2 N3 C17 C18 -99.8(5) . . . . ?
P2 C51 C56 C55 170.9(4) . . . . ?
P2 C51 C52 C53 -170.8(4) . . . . ?
P2 C45 C46 C47 171.3(5) . . . . ?
P2 C45 C50 C49 -172.9(5) . . . . ?
P2 N4 C25 C27 139.1(4) . . . . ?
P2 N4 C25 C26 -98.8(5) . . . . ?
Na1 N1 C1 C3 12.8(5) . . . . ?
Na1 N1 C1 C2 135.9(4) . . . . ?
Na1 N3 C17 C19 10.1(7) . . . . ?
Na1 N3 C17 C18 132.1(4) . . . . ?
Na1 N4 C25 C27 -99.1(6) . . . . ?
Na1 N4 C25 C26 23.0(7) . . . . ?
Na1 C3 C8 C7 -91.3(6) . . . . ?
Na1 C3 C4 C5 84.8(7) . . . . ?
Na1 C8 C7 C6 -73.1(7) . . . . ?
N2 P1 N1 Na1 -21.8(4) . . . . ?
N2 P1 N1 C1 -164.6(4) . . . . ?
N2 P1 C39 C44 -166.9(5) . . . . ?
N2 P1 C39 C40 19.2(6) . . . . ?
N2 P1 C33 C34 98.1(5) . . . . ?
N2 P1 C33 C38 -80.9(5) . . . . ?
N1 P1 N2 C9 -152.0(4) . . . . ?
N1 P1 N2 Na2 -0.2(4) . . . . ?
N1 P1 C39 C44 71.3(6) . . . . ?
N1 P1 C39 C40 -102.6(5) . . . . ?
N1 P1 C33 C34 -139.6(5) . . . . ?
N1 P1 C33 C38 41.4(5) . . . . ?
N1 C1 C3 Na1 -10.9(4) . . . . ?
N1 C1 C3 C8 70.3(6) . . . . ?
N1 C1 C3 C4 -105.7(6) . . . . ?
N3 P2 C51 C56 -80.1(5) . . . . ?
N3 P2 C51 C52 91.7(5) . . . . ?
N3 P2 C45 C46 175.1(4) . . . . ?
N3 P2 C45 C50 -11.0(5) . . . . ?
N3 P2 N4 Na1 38.0(2) . . . . ?
N3 P2 N4 C25 179.5(4) . . . . ?
N3 P2 N4 Na2 -33.6(2) . . . . ?
N3 C17 C19 C20 43.3(7) . . . . ?
N3 C17 C19 C24 -140.5(6) . . . . ?
C51 P2 N3 Na1 -160.9(2) . . . . ?
C51 P2 N3 C17 52.1(5) . . . . ?
C51 P2 N3 Na2 -88.6(3) . . . . ?
C51 P2 C45 C46 54.0(5) . . . . ?
C51 P2 C45 C50 -132.1(4) . . . . ?
C51 P2 N4 Na1 158.7(2) . . . . ?
C51 P2 N4 C25 -59.8(5) . . . . ?
C51 P2 N4 Na2 87.1(2) . . . . ?
C51 C56 C55 C54 -0.3(8) . . . . ?
C45 P2 N3 Na1 82.8(2) . . . . ?
C45 P2 N3 C17 -64.1(5) . . . . ?
C45 P2 N3 Na2 155.2(2) . . . . ?
C45 P2 C51 C56 41.7(5) . . . . ?
C45 P2 C51 C52 -146.4(5) . . . . ?
C45 P2 N4 Na1 -84.1(2) . . . . ?
C45 P2 N4 C25 57.4(5) . . . . ?
C45 P2 N4 Na2 -155.7(2) . . . . ?
C45 C46 C47 C48 2.7(9) . . . . ?
C45 C50 C49 C48 0.4(9) . . . . ?
N4 P2 N3 Na1 -39.3(2) . . . . ?
N4 P2 N3 C17 173.8(4) . . . . ?
N4 P2 N3 Na2 33.1(2) . . . . ?
N4 P2 C51 C56 164.4(4) . . . . ?
N4 P2 C51 C52 -23.7(5) . . . . ?
N4 P2 C45 C46 -68.7(5) . . . . ?
N4 P2 C45 C50 105.2(4) . . . . ?
N4 C25 C27 C28 52.4(7) . . . . ?
N4 C25 C27 C32 -130.0(6) . . . . ?
C39 P1 N2 C9 87.4(5) . . . . ?
C39 P1 N2 Na2 -120.9(3) . . . . ?
C39 P1 N1 Na1 102.1(3) . . . . ?
C39 P1 N1 C1 -40.7(5) . . . . ?
C39 P1 C33 C34 -23.7(6) . . . . ?
C39 P1 C33 C38 157.3(4) . . . . ?
C39 C44 C43 C42 -1.5(10) . . . . ?
C39 C40 C41 C42 -1.1(11) . . . . ?
C11 C16 C15 C14 0.9(12) . . . . ?
C11 C12 C13 C14 -1.6(14) . . . . ?
C28 C27 C32 C31 -0.2(9) . . . . ?
C44 C39 C40 C41 -1.1(10) . . . . ?
C44 C43 C42 C41 -0.7(10) . . . . ?
C46 C45 C50 C49 1.3(8) . . . . ?
C33 P1 N2 C9 -28.6(5) . . . . ?
C33 P1 N2 Na2 123.2(3) . . . . ?
C33 P1 N1 Na1 -144.3(3) . . . . ?
C33 P1 N1 C1 72.9(5) . . . . ?
C33 P1 C39 C44 -47.3(6) . . . . ?
C33 P1 C39 C40 138.8(5) . . . . ?
C33 C34 C35 C36 1.0(9) . . . . ?
C25 C27 C32 C31 -177.9(6) . . . . ?
C50 C45 C46 C47 -2.8(8) . . . . ?
C9 C11 C16 C15 173.6(6) . . . . ?
C9 C11 C16 Na2 87.1(5) . . . . ?
C9 C11 C12 C13 -173.2(7) . . . . ?
C9 C11 C12 Na2 -90.0(6) . . . . ?
C34 C33 C38 C37 1.1(9) . . . . ?
C34 C35 C36 C37 0.3(9) . . . . ?
C24 C23 C22 C21 -0.1(10) . . . . ?
C40 C39 C44 C43 2.4(9) . . . . ?
C40 C41 C42 C43 2.0(11) . . . . ?
C19 C20 C21 C22 -0.6(10) . . . . ?
C19 C24 C23 C22 -0.1(10) . . . . ?
C56 C51 C52 C53 1.2(8) . . . . ?
C56 C55 C54 C53 1.9(9) . . . . ?
C38 C33 C34 C35 -1.7(9) . . . . ?
C38 C37 C36 C35 -0.9(10) . . . . ?
C1 C3 C8 Na1 -84.4(4) . . . . ?
C1 C3 C8 C7 -175.8(5) . . . . ?
C1 C3 C4 Na1 91.5(5) . . . . ?
C1 C3 C4 C5 176.3(6) . . . . ?
C3 C8 C7 C6 -1.5(10) . . . . ?
C36 C37 C38 C33 0.2(9) . . . . ?
C27 C28 C29 C30 1.2(10) . . . . ?
C27 C32 C31 C30 1.3(11) . . . . ?
C2 C1 C3 Na1 -135.8(4) . . . . ?
C2 C1 C3 C8 -54.7(7) . . . . ?
C2 C1 C3 C4 129.3(6) . . . . ?
C23 C24 C19 C17 -176.3(5) . . . . ?
C23 C24 C19 C20 0.0(9) . . . . ?
C23 C22 C21 C20 0.5(11) . . . . ?
C18 C17 C19 C20 -78.8(7) . . . . ?
C18 C17 C19 C24 97.4(7) . . . . ?
C26 C25 C27 C28 -70.4(7) . . . . ?
C26 C25 C27 C32 107.2(6) . . . . ?
C29 C28 C27 C25 176.7(5) . . . . ?
C29 C28 C27 C32 -1.0(9) . . . . ?
C29 C30 C31 C32 -1.1(12) . . . . ?
C8 C3 C4 Na1 -84.6(5) . . . . ?
C8 C3 C4 C5 0.2(10) . . . . ?
C49 C48 C47 C46 -0.9(10) . . . . ?
C6 C5 C4 Na1 60.8(8) . . . . ?
C6 C5 C4 C3 0.3(11) . . . . ?
C52 C51 C56 C55 -1.2(8) . . . . ?
C52 C53 C54 C55 -1.9(10) . . . . ?
C54 C53 C52 C51 0.3(9) . . . . ?
C16 C11 C9 N2 -91.8(7) . . . . ?
C16 C11 C9 C10 141.5(6) . . . . ?
C16 C11 C12 C13 2.2(11) . . . . ?
C16 C11 C12 Na2 85.3(5) . . . . ?
C21 C20 C19 C17 176.6(6) . . . . ?
C21 C20 C19 C24 0.3(9) . . . . ?
C47 C48 C49 C50 -0.6(10) . . . . ?
C12 C11 C9 N2 83.3(7) . . . . ?
C12 C11 C9 C10 -43.4(9) . . . . ?
C12 C11 C16 C15 -1.8(10) . . . . ?
C12 C11 C16 Na2 -88.3(6) . . . . ?
C7 C6 C5 C4 -1.5(12) . . . . ?
C15 C14 C13 C12 0.7(15) . . . . ?
C5 C6 C7 C8 2.0(12) . . . . ?
C31 C30 C29 C28 -0.1(11) . . . . ?
C4 C3 C8 Na1 91.7(5) . . . . ?
C4 C3 C8 C7 0.4(9) . . . . ?
C13 C14 C15 C16 -0.3(14) . . . . ?
Na2 N2 C9 C11 8.5(5) . . . . ?
Na2 N2 C9 C10 132.8(4) . . . . ?
Na2 N3 C17 C19 -99.0(5) . . . . ?
Na2 N3 C17 C18 23.0(6) . . . . ?
Na2 N4 C25 C27 7.6(7) . . . . ?
Na2 N4 C25 C26 129.6(4) . . . . ?
Na2 C11 C9 N2 -7.1(4) . . . . ?
Na2 C11 C9 C10 -133.7(5) . . . . ?
Na2 C11 C16 C15 86.5(6) . . . . ?
Na2 C11 C12 C13 -83.2(8) . . . . ?
Na2 C16 C15 C14 68.8(9) . . . . ?
Na2 C12 C13 C14 -64.8(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_bg018
_database_code_depnum_ccdc_archive 'CCDC 1892953'
loop_
_audit_author_name
_audit_author_address
'Thomas J. Feuerstein'
;KIT
Germany
;
_audit_update_record             
;
2019-01-23 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;
_audit_creation_date             2018-08-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H56 K2 N4 P2'
_chemical_formula_sum            'C56 H56 K2 N4 P2'
_chemical_formula_weight         925.18
_chemical_absolute_configuration rmad
_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'
K K 0.2009 0.2494 '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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.481(3)
_cell_length_b                   13.110(3)
_cell_length_c                   30.547(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4998.3(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    49647
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      1.69
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.9472
_exptl_absorpt_correction_T_min  0.3664
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-SHAPE & X-RED & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_colour_primary    colorless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1952
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.212
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            41667
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.051
_diffrn_reflns_theta_min         1.690
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                9252
_reflns_number_total             9830
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 3947 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.032(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         9830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.044
_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)+(0.0530P)²+0.2966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C25(H25), C17(H17), C9(H9), C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C56(H56), C50(H50), C52(H52), C49(H49), C38(H38), C28(H28), C29(H29),
 C34(H34), C44(H44), C24(H24), C46(H46), C55(H55), C54(H54), C35(H35), C47(H47),
  C53(H53), C40(H40), C16(H16), C30(H30), C12(H12), C37(H37), C5(H5), C32(H32),
 C14(H14), C13(H13), C48(H48), C36(H36), C4(H4), C21(H21), C41(H41), C8(H8),
 C22(H22), C15(H15), C42(H42), C23(H23), C20(H20), C31(H31), C6(H6), C43(H43),
 C7(H7)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C10(H10A,H10B,H10C), C26(H26A,H26B,H26C), C2(H2A,H2B,H2C)
;
_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
K1 K 0.21187(4) 0.42796(4) 0.63880(2) 0.02785(13) Uani 1 1 d . . . . .
K2 K 0.45646(4) 0.50452(4) 0.60440(2) 0.03095(14) Uani 1 1 d . . . . .
P2 P 0.41999(5) 0.25828(4) 0.64326(2) 0.02065(13) Uani 1 1 d . . . . .
P1 P 0.23620(5) 0.68334(4) 0.61118(2) 0.02285(14) Uani 1 1 d . . . . .
N4 N 0.44099(16) 0.36158(15) 0.66919(6) 0.0236(4) Uani 1 1 d . . . . .
N3 N 0.35349(16) 0.28827(14) 0.60046(6) 0.0226(4) Uani 1 1 d . . . . .
N2 N 0.26155(17) 0.59909(14) 0.57464(6) 0.0246(4) Uani 1 1 d . . . . .
C33 C 0.33017(19) 0.78975(17) 0.60328(8) 0.0244(5) Uani 1 1 d . . . . .
C51 C 0.34557(19) 0.16409(18) 0.67562(7) 0.0229(5) Uani 1 1 d . . . . .
C45 C 0.54548(19) 0.19215(17) 0.62967(8) 0.0228(5) Uani 1 1 d . . . . .
C39 C 0.10471(19) 0.74397(18) 0.60453(8) 0.0258(5) Uani 1 1 d . . . . .
C56 C 0.3490(2) 0.05936(18) 0.66723(8) 0.0265(5) Uani 1 1 d . . . . .
H56 H 0.399832 0.033091 0.647016 0.032 Uiso 1 1 calc R . . . .
C27 C 0.59755(19) 0.45895(18) 0.68874(8) 0.0253(5) Uani 1 1 d . . . . .
C50 C 0.59267(19) 0.21493(18) 0.58906(8) 0.0257(5) Uani 1 1 d . . . . .
H50 H 0.557642 0.260781 0.569690 0.031 Uiso 1 1 calc R . . . .
C52 C 0.2700(2) 0.20039(19) 0.70563(8) 0.0278(5) Uani 1 1 d . . . . .
H52 H 0.267330 0.271283 0.711976 0.033 Uiso 1 1 calc R . . . .
C49 C 0.6900(2) 0.1714(2) 0.57671(8) 0.0294(5) Uani 1 1 d . . . . .
H49 H 0.720997 0.188396 0.549259 0.035 Uiso 1 1 calc R . . . .
C25 C 0.5252(2) 0.37135(18) 0.70283(8) 0.0264(5) Uani 1 1 d . . . . .
H25 H 0.568427 0.307124 0.703142 0.032 Uiso 1 1 calc R . . . .
C17 C 0.2936(2) 0.21049(17) 0.57546(8) 0.0240(5) Uani 1 1 d . . . . .
H17 H 0.305509 0.142595 0.589562 0.029 Uiso 1 1 calc R . . . .
C38 C 0.3161(2) 0.86615(18) 0.57129(8) 0.0275(5) Uani 1 1 d . . . . .
H38 H 0.249377 0.871978 0.556545 0.033 Uiso 1 1 calc R . . . .
C28 C 0.5775(2) 0.56000(19) 0.70023(8) 0.0306(6) Uani 1 1 d . . . . .
H28 H 0.521511 0.575004 0.720310 0.037 Uiso 1 1 calc R . . . .
C29 C 0.6378(2) 0.6391(2) 0.68282(9) 0.0355(6) Uani 1 1 d . . . . .
H29 H 0.622540 0.707462 0.691049 0.043 Uiso 1 1 calc R . . . .
C34 C 0.4287(2) 0.78590(19) 0.62519(9) 0.0283(5) Uani 1 1 d . . . . .
H34 H 0.439574 0.736169 0.647376 0.034 Uiso 1 1 calc R . . . .
C44 C 0.0216(2) 0.6879(2) 0.58521(8) 0.0314(6) Uani 1 1 d . . . . .
H44 H 0.035122 0.621179 0.574437 0.038 Uiso 1 1 calc R . . . .
C18 C 0.3348(2) 0.20533(19) 0.52824(8) 0.0284(5) Uani 1 1 d . . . . .
H18A H 0.334045 0.273818 0.515389 0.043 Uiso 1 1 calc GR . . . .
H18B H 0.288540 0.160144 0.511044 0.043 Uiso 1 1 calc GR . . . .
H18C H 0.408190 0.178737 0.528105 0.043 Uiso 1 1 calc GR . . . .
C11 C 0.3923(2) 0.58961(18) 0.51548(8) 0.0256(5) Uani 1 1 d . . . . .
C9 C 0.2822(2) 0.62952(18) 0.52867(8) 0.0262(5) Uani 1 1 d . . . . .
H9 H 0.284671 0.705721 0.527561 0.031 Uiso 1 1 calc R . . . .
C24 C 0.1095(2) 0.1878(2) 0.60896(9) 0.0329(6) Uani 1 1 d . . . . .
H24 H 0.137783 0.133061 0.625732 0.039 Uiso 1 1 calc R . . . .
C46 C 0.6000(2) 0.12420(19) 0.65736(8) 0.0269(5) Uani 1 1 d . . . . .
H46 H 0.570507 0.108117 0.685191 0.032 Uiso 1 1 calc R . . . .
C55 C 0.2784(2) -0.00693(19) 0.68827(9) 0.0318(6) Uani 1 1 d . . . . .
H55 H 0.282027 -0.078085 0.682586 0.038 Uiso 1 1 calc R . . . .
C54 C 0.2029(2) 0.0304(2) 0.71742(9) 0.0348(6) Uani 1 1 d . . . . .
H54 H 0.154195 -0.014895 0.731316 0.042 Uiso 1 1 calc R . . . .
C35 C 0.5111(2) 0.85358(19) 0.61508(9) 0.0332(6) Uani 1 1 d . . . . .
H35 H 0.577306 0.849840 0.630336 0.040 Uiso 1 1 calc R . . . .
C19 C 0.1748(2) 0.23628(18) 0.57845(8) 0.0268(5) Uani 1 1 d . . . . .
C47 C 0.6965(2) 0.0801(2) 0.64469(9) 0.0307(6) Uani 1 1 d . . . . .
H47 H 0.731737 0.033639 0.663741 0.037 Uiso 1 1 calc R . . . .
C53 C 0.1987(2) 0.1349(2) 0.72632(9) 0.0336(6) Uani 1 1 d . . . . .
H53 H 0.147415 0.160933 0.746403 0.040 Uiso 1 1 calc R . . . .
C40 C 0.0812(2) 0.8416(2) 0.62046(9) 0.0326(6) Uani 1 1 d . . . . .
H40 H 0.136150 0.880979 0.633759 0.039 Uiso 1 1 calc R . . . .
C10 C 0.1921(2) 0.5939(2) 0.49819(9) 0.0338(6) Uani 1 1 d . . . . .
H10A H 0.181452 0.520322 0.501697 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.211649 0.608785 0.467772 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.125752 0.629895 0.505598 0.051 Uiso 1 1 calc GR . . . .
C16 C 0.4830(2) 0.65042(19) 0.52127(8) 0.0296(6) Uani 1 1 d . . . . .
H16 H 0.474586 0.719169 0.530483 0.035 Uiso 1 1 calc R . . . .
C30 C 0.7200(2) 0.6196(2) 0.65363(10) 0.0404(7) Uani 1 1 d . . . . .
H30 H 0.760954 0.673908 0.641632 0.048 Uiso 1 1 calc R . . . .
C12 C 0.4071(2) 0.48927(19) 0.50114(8) 0.0328(6) Uani 1 1 d . . . . .
H12 H 0.346553 0.446659 0.496641 0.039 Uiso 1 1 calc R . . . .
C3 C 0.1295(2) 0.5666(2) 0.71379(8) 0.0296(5) Uani 1 1 d . . . . .
C37 C 0.3985(2) 0.93271(19) 0.56115(9) 0.0320(6) Uani 1 1 d . . . . .
H37 H 0.387900 0.983146 0.539244 0.038 Uiso 1 1 calc R . . . .
C5 C 0.1240(3) 0.4090(2) 0.75557(10) 0.0408(7) Uani 1 1 d . . . . .
H5 H 0.154747 0.365720 0.777127 0.049 Uiso 1 1 calc R . . . .
C32 C 0.6818(2) 0.4403(2) 0.65969(10) 0.0354(6) Uani 1 1 d . . . . .
H32 H 0.698419 0.371983 0.651765 0.042 Uiso 1 1 calc R . . . .
C14 C 0.5980(3) 0.5118(2) 0.49983(10) 0.0436(7) Uani 1 1 d . . . . .
H14 H 0.667848 0.485390 0.494776 0.052 Uiso 1 1 calc R . . . .
C13 C 0.5098(3) 0.4508(2) 0.49335(10) 0.0409(7) Uani 1 1 d . . . . .
H13 H 0.518569 0.382568 0.483560 0.049 Uiso 1 1 calc R . . . .
C48 C 0.7417(2) 0.1034(2) 0.60434(9) 0.0318(6) Uani 1 1 d . . . . .
H48 H 0.807509 0.073029 0.595741 0.038 Uiso 1 1 calc R . . . .
C36 C 0.4964(2) 0.9268(2) 0.58258(9) 0.0333(6) Uani 1 1 d . . . . .
H36 H 0.552788 0.972197 0.575144 0.040 Uiso 1 1 calc R . . . .
C4 C 0.1737(2) 0.5008(2) 0.74477(9) 0.0343(6) Uani 1 1 d . . . . .
H4 H 0.238997 0.518874 0.758775 0.041 Uiso 1 1 calc R . . . .
C21 C 0.0243(2) 0.3463(2) 0.56036(10) 0.0401(7) Uani 1 1 d . . . . .
H21 H -0.004660 0.400639 0.543532 0.048 Uiso 1 1 calc R . . . .
C41 C -0.0219(2) 0.8818(2) 0.61706(10) 0.0410(7) Uani 1 1 d . . . . .
H41 H -0.036661 0.947928 0.628212 0.049 Uiso 1 1 calc R . . . .
C8 C 0.0321(2) 0.5378(2) 0.69445(9) 0.0369(6) Uani 1 1 d . . . . .
H8 H -0.001385 0.582304 0.674084 0.044 Uiso 1 1 calc R . . . .
C22 C -0.0389(2) 0.2976(3) 0.59103(11) 0.0473(8) Uani 1 1 d . . . . .
H22 H -0.111040 0.318420 0.595377 0.057 Uiso 1 1 calc R . . . .
C15 C 0.5850(2) 0.6125(2) 0.51385(10) 0.0390(7) Uani 1 1 d . . . . .
H15 H 0.645888 0.654748 0.518271 0.047 Uiso 1 1 calc R . . . .
C26 C 0.4758(3) 0.3865(2) 0.74824(9) 0.0405(7) Uani 1 1 d . . . . .
H26A H 0.426736 0.444813 0.747542 0.061 Uiso 1 1 calc GR . . . .
H26B H 0.532829 0.399423 0.769591 0.061 Uiso 1 1 calc GR . . . .
H26C H 0.436304 0.324946 0.756645 0.061 Uiso 1 1 calc GR . . . .
C42 C -0.1022(2) 0.8264(2) 0.59774(9) 0.0406(7) Uani 1 1 d . . . . .
H42 H -0.172137 0.854387 0.595322 0.049 Uiso 1 1 calc R . . . .
C23 C 0.0035(2) 0.2179(2) 0.61548(11) 0.0450(7) Uani 1 1 d . . . . .
H23 H -0.039628 0.184046 0.636586 0.054 Uiso 1 1 calc R . . . .
C1 C 0.1885(2) 0.66144(19) 0.69720(8) 0.0308(6) Uani 1 1 d . . . . .
H1 H 0.134313 0.714159 0.688828 0.037 Uiso 1 1 calc R . . . .
C20 C 0.1300(2) 0.3162(2) 0.55398(9) 0.0328(6) Uani 1 1 d . . . . .
H20 H 0.172495 0.350251 0.532729 0.039 Uiso 1 1 calc R . . . .
C2 C 0.2642(3) 0.7072(2) 0.73155(9) 0.0425(7) Uani 1 1 d . . . . .
H2A H 0.322980 0.659506 0.737289 0.064 Uiso 1 1 calc GR . . . .
H2B H 0.224565 0.719755 0.758717 0.064 Uiso 1 1 calc GR . . . .
H2C H 0.293469 0.771739 0.720582 0.064 Uiso 1 1 calc GR . . . .
C31 C 0.7417(2) 0.5196(2) 0.64221(11) 0.0457(7) Uani 1 1 d . . . . .
H31 H 0.797997 0.505084 0.622236 0.055 Uiso 1 1 calc R . . . .
C6 C 0.0299(3) 0.3807(2) 0.73498(11) 0.0458(8) Uani 1 1 d . . . . .
H6 H -0.003042 0.317240 0.741661 0.055 Uiso 1 1 calc R . . . .
C43 C -0.0810(2) 0.7295(2) 0.58171(9) 0.0394(7) Uani 1 1 d . . . . .
H43 H -0.136591 0.691199 0.568279 0.047 Uiso 1 1 calc R . . . .
C7 C -0.0159(2) 0.4456(3) 0.70455(10) 0.0452(8) Uani 1 1 d . . . . .
H7 H -0.080840 0.426745 0.690488 0.054 Uiso 1 1 calc R . . . .
N1 N 0.24750(17) 0.63045(15) 0.65781(7) 0.0262(4) Uani 1 1 d . . . . .


_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
K1 N4 3.130(2) . ?
K1 N3 2.802(2) . ?
K1 N2 3.043(2) . ?
K1 C24 3.517(3) . ?
K1 C19 3.151(2) . ?
K1 C3 3.100(2) . ?
K1 C4 3.408(3) . ?
K1 C21 3.517(3) . ?
K1 C8 3.162(3) . ?
K1 C20 3.147(3) . ?
K1 C7 3.488(3) . ?
K1 N1 2.754(2) . ?
K2 N4 2.732(2) . ?
K2 N3 3.115(2) . ?
K2 N2 2.878(2) . ?
K2 C27 3.177(2) . ?
K2 C28 3.373(3) . ?
K2 C11 3.044(2) . ?
K2 C16 3.196(3) . ?
K2 C12 3.220(3) . ?
K2 C32 3.387(3) . ?
K2 C13 3.528(3) . ?
K2 C15 3.497(3) . ?
K2 N1 3.491(2) . ?
P2 N4 1.591(2) . ?
P2 N3 1.598(2) . ?
P2 C51 1.834(2) . ?
P2 C45 1.838(2) . ?
P1 N2 1.602(2) . ?
P1 C33 1.838(2) . ?
P1 C39 1.835(2) . ?
P1 N1 1.591(2) . ?
N4 C25 1.475(3) . ?
N3 C17 1.477(3) . ?
N2 C9 1.482(3) . ?
C33 C38 1.410(3) . ?
C33 C34 1.401(4) . ?
C51 C56 1.397(3) . ?
C51 C52 1.399(3) . ?
C45 C50 1.405(3) . ?
C45 C46 1.404(3) . ?
C39 C44 1.402(4) . ?
C39 C40 1.401(4) . ?
C56 C55 1.395(3) . ?
C27 C25 1.523(3) . ?
C27 C28 1.393(3) . ?
C27 C32 1.398(4) . ?
C50 C49 1.394(4) . ?
C52 C53 1.389(4) . ?
C49 C48 1.387(4) . ?
C25 C26 1.531(4) . ?
C17 C18 1.533(3) . ?
C17 C19 1.524(4) . ?
C38 C37 1.383(4) . ?
C28 C29 1.388(4) . ?
C29 C30 1.383(4) . ?
C34 C35 1.393(4) . ?
C44 C43 1.395(4) . ?
C11 C9 1.524(4) . ?
C11 C16 1.395(4) . ?
C11 C12 1.399(3) . ?
C9 C10 1.532(4) . ?
C24 C19 1.391(4) . ?
C24 C23 1.396(4) . ?
C46 C47 1.391(4) . ?
C55 C54 1.385(4) . ?
C54 C53 1.398(4) . ?
C35 C36 1.393(4) . ?
C19 C20 1.403(4) . ?
C47 C48 1.390(4) . ?
C40 C41 1.394(4) . ?
C16 C15 1.386(4) . ?
C30 C31 1.383(4) . ?
C12 C13 1.397(4) . ?
C3 C4 1.395(4) . ?
C3 C8 1.403(4) . ?
C3 C1 1.531(4) . ?
C37 C36 1.388(4) . ?
C5 C4 1.394(4) . ?
C5 C6 1.383(5) . ?
C32 C31 1.387(4) . ?
C14 C13 1.375(4) . ?
C14 C15 1.397(4) . ?
C21 C22 1.381(5) . ?
C21 C20 1.391(4) . ?
C41 C42 1.370(4) . ?
C8 C7 1.384(4) . ?
C22 C23 1.388(5) . ?
C42 C43 1.387(4) . ?
C1 C2 1.535(4) . ?
C1 N1 1.468(3) . ?
C6 C7 1.384(5) . ?

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
N4 K1 C24 99.20(6) . . ?
N4 K1 C19 94.94(6) . . ?
N4 K1 C4 85.63(6) . . ?
N4 K1 C21 136.52(6) . . ?
N4 K1 C8 127.98(7) . . ?
N4 K1 C20 114.30(6) . . ?
N4 K1 C7 126.31(7) . . ?
N3 K1 N4 50.65(5) . . ?
N3 K1 N2 94.82(6) . . ?
N3 K1 C24 62.34(6) . . ?
N3 K1 C19 47.69(6) . . ?
N3 K1 C3 154.36(7) . . ?
N3 K1 C4 131.93(6) . . ?
N3 K1 C21 86.34(7) . . ?
N3 K1 C8 165.96(7) . . ?
N3 K1 C20 63.67(6) . . ?
N3 K1 C7 142.96(7) . . ?
N2 K1 N4 102.11(6) . . ?
N2 K1 C24 124.53(6) . . ?
N2 K1 C19 103.95(6) . . ?
N2 K1 C3 96.39(6) . . ?
N2 K1 C4 115.70(6) . . ?
N2 K1 C21 85.49(7) . . ?
N2 K1 C8 98.92(7) . . ?
N2 K1 C20 83.06(7) . . ?
N2 K1 C7 119.21(7) . . ?
C19 K1 C24 23.25(6) . . ?
C19 K1 C4 139.34(7) . . ?
C19 K1 C21 42.33(7) . . ?
C19 K1 C8 125.00(7) . . ?
C19 K1 C7 105.66(7) . . ?
C3 K1 N4 104.30(7) . . ?
C3 K1 C24 126.57(7) . . ?
C3 K1 C19 148.35(7) . . ?
C3 K1 C4 24.15(7) . . ?
C3 K1 C21 117.45(7) . . ?
C3 K1 C8 25.86(7) . . ?
C3 K1 C20 140.68(8) . . ?
C3 K1 C7 42.71(7) . . ?
C4 K1 C24 116.50(7) . . ?
C4 K1 C21 129.74(7) . . ?
C4 K1 C7 47.22(7) . . ?
C21 K1 C24 46.31(7) . . ?
C8 K1 C24 106.81(7) . . ?
C8 K1 C4 42.50(7) . . ?
C8 K1 C21 91.87(8) . . ?
C8 K1 C7 23.36(8) . . ?
C20 K1 C24 41.59(7) . . ?
C20 K1 C19 25.74(7) . . ?
C20 K1 C4 150.11(7) . . ?
C20 K1 C21 23.25(7) . . ?
C20 K1 C8 115.10(8) . . ?
C20 K1 C7 103.90(8) . . ?
C7 K1 C24 84.99(7) . . ?
C7 K1 C21 82.52(8) . . ?
N1 K1 N4 93.32(6) . . ?
N1 K1 N3 128.06(6) . . ?
N1 K1 N2 52.57(6) . . ?
N1 K1 C24 167.45(7) . . ?
N1 K1 C19 156.35(7) . . ?
N1 K1 C3 48.12(7) . . ?
N1 K1 C4 63.40(6) . . ?
N1 K1 C21 123.00(7) . . ?
N1 K1 C8 64.03(7) . . ?
N1 K1 C20 132.45(7) . . ?
N1 K1 C7 86.92(7) . . ?
N4 K2 N3 51.29(6) . . ?
N4 K2 N2 117.69(6) . . ?
N4 K2 C27 47.38(6) . . ?
N4 K2 C28 63.32(6) . . ?
N4 K2 C11 151.55(7) . . ?
N4 K2 C16 173.30(7) . . ?
N4 K2 C12 130.80(7) . . ?
N4 K2 C32 61.77(7) . . ?
N4 K2 C13 124.96(6) . . ?
N4 K2 C15 151.99(7) . . ?
N4 K2 N1 86.16(6) . . ?
N3 K2 C27 95.10(6) . . ?
N3 K2 C28 114.49(6) . . ?
N3 K2 C16 123.82(6) . . ?
N3 K2 C12 80.02(6) . . ?
N3 K2 C32 97.79(6) . . ?
N3 K2 C13 81.90(6) . . ?
N3 K2 C15 121.80(6) . . ?
N3 K2 N1 98.07(5) . . ?
N2 K2 N3 91.78(6) . . ?
N2 K2 C27 143.68(6) . . ?
N2 K2 C28 124.04(6) . . ?
N2 K2 C11 48.53(6) . . ?
N2 K2 C16 65.08(6) . . ?
N2 K2 C12 63.62(6) . . ?
N2 K2 C32 165.16(7) . . ?
N2 K2 C13 86.64(7) . . ?
N2 K2 C15 87.91(7) . . ?
N2 K2 N1 46.57(5) . . ?
C27 K2 C28 24.32(6) . . ?
C27 K2 C16 134.37(7) . . ?
C27 K2 C12 152.69(7) . . ?
C27 K2 C32 24.32(7) . . ?
C27 K2 C13 129.62(7) . . ?
C27 K2 C15 117.59(7) . . ?
C27 K2 N1 97.12(6) . . ?
C28 K2 C32 41.34(7) . . ?
C28 K2 C13 142.47(7) . . ?
C28 K2 C15 113.19(7) . . ?
C28 K2 N1 80.03(6) . . ?
C11 K2 N3 100.98(6) . . ?
C11 K2 C27 159.78(7) . . ?
C11 K2 C28 144.41(7) . . ?
C11 K2 C16 25.69(7) . . ?
C11 K2 C12 25.61(6) . . ?
C11 K2 C32 138.99(7) . . ?
C11 K2 C13 42.65(7) . . ?
C11 K2 C15 42.82(7) . . ?
C11 K2 N1 92.71(6) . . ?
C16 K2 C28 120.93(7) . . ?
C16 K2 C12 43.84(6) . . ?
C16 K2 C32 117.32(7) . . ?
C16 K2 C13 48.39(7) . . ?
C16 K2 C15 23.35(7) . . ?
C16 K2 N1 99.53(6) . . ?
C12 K2 C28 161.63(7) . . ?
C12 K2 C32 129.17(7) . . ?
C12 K2 C13 23.32(7) . . ?
C12 K2 C15 48.55(7) . . ?
C12 K2 N1 110.14(6) . . ?
C32 K2 C13 105.86(7) . . ?
C32 K2 C15 96.54(7) . . ?
C32 K2 N1 120.33(6) . . ?
C15 K2 C13 39.97(7) . . ?
N1 K2 C13 133.20(6) . . ?
N1 K2 C15 121.40(6) . . ?
N4 P2 N3 106.47(10) . . ?
N4 P2 C51 112.85(11) . . ?
N4 P2 C45 111.94(11) . . ?
N3 P2 C51 110.10(11) . . ?
N3 P2 C45 111.95(11) . . ?
C51 P2 C45 103.64(11) . . ?
N2 P1 C33 107.80(11) . . ?
N2 P1 C39 113.47(11) . . ?
C39 P1 C33 103.14(11) . . ?
N1 P1 N2 107.82(11) . . ?
N1 P1 C33 113.06(12) . . ?
N1 P1 C39 111.55(11) . . ?
K2 N4 K1 70.06(5) . . ?
P2 N4 K1 86.47(8) . . ?
P2 N4 K2 103.58(9) . . ?
C25 N4 K1 146.43(15) . . ?
C25 N4 K2 113.24(14) . . ?
C25 N4 P2 122.55(17) . . ?
K1 N3 K2 69.46(5) . . ?
P2 N3 K1 98.42(9) . . ?
P2 N3 K2 88.74(8) . . ?
C17 N3 K1 110.37(14) . . ?
C17 N3 K2 148.99(14) . . ?
C17 N3 P2 121.07(15) . . ?
K2 N2 K1 69.58(5) . . ?
P1 N2 K1 91.11(9) . . ?
P1 N2 K2 104.11(9) . . ?
C9 N2 K1 147.57(14) . . ?
C9 N2 K2 105.56(14) . . ?
C9 N2 P1 120.58(15) . . ?
C38 C33 P1 123.40(19) . . ?
C34 C33 P1 118.03(18) . . ?
C34 C33 C38 117.8(2) . . ?
C56 C51 P2 123.17(19) . . ?
C56 C51 C52 118.4(2) . . ?
C52 C51 P2 117.75(18) . . ?
C50 C45 P2 117.16(18) . . ?
C46 C45 P2 125.17(18) . . ?
C46 C45 C50 117.6(2) . . ?
C44 C39 P1 118.79(19) . . ?
C40 C39 P1 123.0(2) . . ?
C40 C39 C44 118.0(2) . . ?
C55 C56 C51 120.6(2) . . ?
C25 C27 K2 92.43(13) . . ?
C28 C27 K2 85.74(15) . . ?
C28 C27 C25 122.6(2) . . ?
C28 C27 C32 117.5(2) . . ?
C32 C27 K2 86.29(16) . . ?
C32 C27 C25 119.6(2) . . ?
C49 C50 C45 121.1(2) . . ?
C53 C52 C51 121.3(2) . . ?
C48 C49 C50 120.3(2) . . ?
N4 C25 C27 106.91(19) . . ?
N4 C25 C26 110.8(2) . . ?
C27 C25 C26 113.4(2) . . ?
N3 C17 C18 110.31(19) . . ?
N3 C17 C19 107.95(19) . . ?
C19 C17 C18 113.1(2) . . ?
C37 C38 C33 120.7(2) . . ?
C27 C28 K2 69.93(14) . . ?
C29 C28 K2 94.12(17) . . ?
C29 C28 C27 121.1(2) . . ?
C30 C29 C28 120.8(3) . . ?
C35 C34 C33 121.3(2) . . ?
C43 C44 C39 120.4(3) . . ?
C9 C11 K2 97.30(14) . . ?
C16 C11 K2 83.27(14) . . ?
C16 C11 C9 120.1(2) . . ?
C16 C11 C12 118.0(2) . . ?
C12 C11 K2 84.26(15) . . ?
C12 C11 C9 121.7(2) . . ?
N2 C9 C11 108.34(19) . . ?
N2 C9 C10 111.5(2) . . ?
C11 C9 C10 113.3(2) . . ?
C19 C24 K1 63.41(14) . . ?
C19 C24 C23 121.4(3) . . ?
C23 C24 K1 93.12(18) . . ?
C47 C46 C45 121.0(2) . . ?
C54 C55 C56 120.4(2) . . ?
C55 C54 C53 119.8(2) . . ?
C34 C35 C36 120.0(3) . . ?
C17 C19 K1 93.96(13) . . ?
C24 C19 K1 93.33(16) . . ?
C24 C19 C17 120.6(2) . . ?
C24 C19 C20 117.7(2) . . ?
C20 C19 K1 76.99(14) . . ?
C20 C19 C17 121.4(2) . . ?
C48 C47 C46 120.4(2) . . ?
C52 C53 C54 119.6(3) . . ?
C41 C40 C39 120.9(3) . . ?
C11 C16 K2 71.03(13) . . ?
C15 C16 K2 90.59(17) . . ?
C15 C16 C11 121.3(2) . . ?
C31 C30 C29 118.9(3) . . ?
C11 C12 K2 70.13(14) . . ?
C13 C12 K2 90.81(18) . . ?
C13 C12 C11 120.9(3) . . ?
C4 C3 K1 90.42(16) . . ?
C4 C3 C8 117.6(3) . . ?
C4 C3 C1 122.4(3) . . ?
C8 C3 K1 79.53(15) . . ?
C8 C3 C1 119.7(2) . . ?
C1 C3 K1 94.13(14) . . ?
C38 C37 C36 120.9(2) . . ?
C6 C5 C4 120.1(3) . . ?
C27 C32 K2 69.39(15) . . ?
C31 C32 K2 94.0(2) . . ?
C31 C32 C27 121.2(3) . . ?
C13 C14 C15 120.0(3) . . ?
C12 C13 K2 65.87(15) . . ?
C14 C13 K2 84.07(18) . . ?
C14 C13 C12 120.0(3) . . ?
C49 C48 C47 119.5(2) . . ?
C37 C36 C35 119.4(2) . . ?
C3 C4 K1 65.42(14) . . ?
C5 C4 K1 92.58(17) . . ?
C5 C4 C3 121.2(3) . . ?
C22 C21 K1 93.37(18) . . ?
C22 C21 C20 120.4(3) . . ?
C20 C21 K1 63.27(15) . . ?
C42 C41 C40 120.5(3) . . ?
C3 C8 K1 74.60(14) . . ?
C7 C8 K1 91.69(17) . . ?
C7 C8 C3 121.1(3) . . ?
C21 C22 C23 119.7(3) . . ?
C16 C15 K2 66.06(15) . . ?
C16 C15 C14 119.7(3) . . ?
C14 C15 K2 85.03(17) . . ?
C41 C42 C43 119.8(3) . . ?
C22 C23 C24 119.8(3) . . ?
C3 C1 C2 112.8(2) . . ?
N1 C1 C3 106.73(19) . . ?
N1 C1 C2 111.1(2) . . ?
C19 C20 K1 77.26(14) . . ?
C21 C20 K1 93.48(17) . . ?
C21 C20 C19 121.0(3) . . ?
C30 C31 C32 120.6(3) . . ?
C5 C6 C7 119.4(3) . . ?
C42 C43 C44 120.4(3) . . ?
C8 C7 K1 64.95(15) . . ?
C8 C7 C6 120.5(3) . . ?
C6 C7 K1 90.53(18) . . ?
K1 N1 K2 64.29(4) . . ?
P1 N1 K1 102.53(10) . . ?
P1 N1 K2 81.60(8) . . ?
C1 N1 K1 111.01(15) . . ?
C1 N1 K2 152.71(15) . . ?
C1 N1 P1 124.67(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tjf-pr08-2
_database_code_depnum_ccdc_archive 'CCDC 1892951'
loop_
_audit_author_name
_audit_author_address
'Thomas J. Feuerstein'
;KIT
Germany
;
_audit_update_record             
;
2019-01-23 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;
_audit_creation_date             2019-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H56 Li2 N4 P2'
_chemical_formula_sum            'C56 H56 Li2 N4 P2'
_chemical_formula_weight         860.86
_chemical_absolute_configuration rmad
_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'
Li Li -0.0003 0.0001 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.700(3)
_cell_length_b                   12.756(3)
_cell_length_c                   43.400(9)
_cell_angle_alpha                81.58(3)
_cell_angle_beta                 88.39(3)
_cell_angle_gamma                60.36(3)
_cell_volume                     6037(3)
_cell_formula_units_Z            5
_cell_measurement_reflns_used    101652
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      1.42
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_correction_T_min  0.9664
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-Red & X-Shape & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.083
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            139096
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.178
_diffrn_reflns_theta_max         25.178
_diffrn_reflns_theta_min         1.425
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    0.911
_reflns_Friedel_fraction_max     0.911
_reflns_number_gt                31511
_reflns_number_total             41258
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
%$getVar(solution_reference_short)%
;
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 12483 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       0.00197(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2902
_refine_ls_number_reflns         41258
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      0.962
_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)+(0.0458P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0817
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C9(H9), C17(H17), C25(H25), C57(H57), C65(H65), C73(H73), C81(H81),
 C113(H113), C121(H121), C129(H129), C137(H137), C169(H169), C177(H177),
 C185(H185), C193(H193), C225(H225), C233(H233), C241(H241), C249(H249)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46),
  C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C68(H68),
  C69(H69), C70(H70), C71(H71), C72(H72), C76(H76), C77(H77), C78(H78),
 C79(H79), C80(H80), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88), C90(H90),
  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),
 C106(H106), C108(H108), C109(H109), C110(H110), C111(H111), C112(H112),
 C116(H116), C117(H117), C118(H118), C119(H119), C120(H120), C124(H124),
 C125(H125), C126(H126), C127(H127), C128(H128), C132(H132), C133(H133),
 C134(H134), C135(H135), C136(H136), C140(H140), C141(H141), C142(H142),
 C143(H143), C144(H144), C146(H146), C147(H147), C148(H148), C149(H149),
 C150(H150), C152(H152), C153(H153), C154(H154), C155(H155), C156(H156),
 C158(H158), C159(H159), C160(H160), C161(H161), C162(H162), C164(H164),
 C165(H165), C166(H166), C167(H167), C168(H168), C172(H172), C173(H173),
 C174(H174), C175(H175), C176(H176), C180(H180), C181(H181), C182(H182),
 C183(H183), C184(H184), C188(H188), C189(H189), C190(H190), C191(H191),
 C192(H192), C196(H196), C197(H197), C198(H198), C199(H199), C200(H200),
 C202(H202), C203(H203), C204(H204), C205(H205), C206(H206), C208(H208),
 C209(H209), C210(H210), C211(H211), C212(H212), C214(H214), C215(H215),
 C216(H216), C217(H217), C218(H218), C220(H220), C221(H221), C222(H222),
 C223(H223), C224(H224), C228(H228), C229(H229), C230(H230), C231(H231),
 C232(H232), C236(H236), C237(H237), C238(H238), C239(H239), C240(H240),
 C244(H244), C245(H245), C246(H246), C247(H247), C248(H248), C252(H252),
 C253(H253), C254(H254), C255(H255), C256(H256), C258(H258), C259(H259),
 C260(H260), C261(H261), C262(H262), C264(H264), C265(H265), C266(H266),
 C267(H267), C268(H268), C270(H270), C271(H271), C272(H272), C273(H273),
 C274(H274), C276(H276), C277(H277), C278(H278), C279(H279), C280(H280)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C26(H26A,H26B,
 H26C), C58(H58A,H58B,H58C), C66(H66A,H66B,H66C), C74(H74A,H74B,H74C), C82(H82A,
 H82B,H82C), C114(H11A,H11B,H11C), C122(H12A,H12B,H12C), C130(H13A,H13B,H13C),
 C138(H13D,H13E,H13F), C170(H17A,H17B,H17C), C178(H17D,H17E,H17F), C186(H18D,
 H18E,H18F), C194(H19A,H19B,H19C), C226(H22A,H22B,H22C), C234(H23A,H23B,H23C),
 C242(H24A,H24B,H24C), C250(H25A,H25B,H25C)
;
_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 1.32377(8) -0.10026(8) -0.01719(2) 0.0282(2) Uani 1 1 d . . . . .
P2 P 0.89591(8) -0.05393(8) -0.02005(2) 0.0264(2) Uani 1 1 d . . . . .
N1 N 1.2890(2) -0.1882(2) -0.03141(6) 0.0286(7) Uani 1 1 d . . . . .
N2 N 1.2099(2) -0.0083(2) 0.00013(6) 0.0284(7) Uani 1 1 d . . . . .
N3 N 1.0015(2) -0.1316(2) 0.00647(6) 0.0285(7) Uani 1 1 d . . . . .
N4 N 0.9609(2) 0.0034(2) -0.04310(6) 0.0277(7) Uani 1 1 d . . . . .
C1 C 1.3779(3) -0.3150(3) -0.03499(9) 0.0338(8) Uani 1 1 d . . . . .
H1 H 1.419031 -0.359802 -0.014119 0.041 Uiso 1 1 calc R . . . .
C2 C 1.4758(4) -0.3283(4) -0.05812(11) 0.0520(11) Uani 1 1 d . . . . .
H2A H 1.437198 -0.283669 -0.078677 0.078 Uiso 1 1 calc GR . . . .
H2B H 1.529070 -0.414816 -0.059644 0.078 Uiso 1 1 calc GR . . . .
H2C H 1.523776 -0.294876 -0.050807 0.078 Uiso 1 1 calc GR . . . .
C3 C 1.3108(3) -0.3751(3) -0.04562(8) 0.0319(8) Uani 1 1 d . . . . .
C4 C 1.2298(3) -0.3207(3) -0.07145(9) 0.0388(9) Uani 1 1 d . . . . .
H4 H 1.214362 -0.243686 -0.082187 0.047 Uiso 1 1 calc R . . . .
C5 C 1.1710(4) -0.3770(4) -0.08180(10) 0.0503(11) Uani 1 1 d . . . . .
H5 H 1.115196 -0.338107 -0.099374 0.060 Uiso 1 1 calc R . . . .
C6 C 1.1933(4) -0.4892(4) -0.06670(12) 0.0563(12) Uani 1 1 d . . . . .
H6 H 1.154794 -0.528983 -0.074080 0.068 Uiso 1 1 calc R . . . .
C7 C 1.2714(4) -0.5426(4) -0.04103(12) 0.0573(12) Uani 1 1 d . . . . .
H7 H 1.285665 -0.619205 -0.030230 0.069 Uiso 1 1 calc R . . . .
C8 C 1.3297(4) -0.4866(4) -0.03056(10) 0.0479(11) Uani 1 1 d . . . . .
H8 H 1.383914 -0.525509 -0.012662 0.057 Uiso 1 1 calc R . . . .
C9 C 1.2002(3) 0.1026(3) 0.00908(9) 0.0337(9) Uani 1 1 d . . . . .
H9 H 1.220130 0.146376 -0.009136 0.040 Uiso 1 1 calc R . . . .
C10 C 1.2854(3) 0.0769(4) 0.03711(10) 0.0441(10) Uani 1 1 d . . . . .
H10A H 1.265141 0.036284 0.055324 0.066 Uiso 1 1 calc GR . . . .
H10B H 1.275754 0.154083 0.041712 0.066 Uiso 1 1 calc GR . . . .
H10C H 1.369588 0.024073 0.032157 0.066 Uiso 1 1 calc GR . . . .
C11 C 1.0704(3) 0.1857(3) 0.01737(9) 0.0352(9) Uani 1 1 d . . . . .
C12 C 1.0145(3) 0.1443(4) 0.03971(9) 0.0387(9) Uani 1 1 d . . . . .
H12 H 1.057057 0.061776 0.049582 0.046 Uiso 1 1 calc R . . . .
C13 C 0.8979(4) 0.2203(4) 0.04810(10) 0.0487(11) Uani 1 1 d . . . . .
H13 H 0.860615 0.189719 0.063332 0.058 Uiso 1 1 calc R . . . .
C14 C 0.8367(4) 0.3400(4) 0.03423(12) 0.0584(13) Uani 1 1 d . . . . .
H14 H 0.757415 0.393092 0.040213 0.070 Uiso 1 1 calc R . . . .
C15 C 0.8891(4) 0.3830(4) 0.01195(13) 0.0657(14) Uani 1 1 d . . . . .
H15 H 0.846174 0.465801 0.002283 0.079 Uiso 1 1 calc R . . . .
C16 C 1.0054(4) 0.3059(4) 0.00333(11) 0.0535(11) Uani 1 1 d . . . . .
H16 H 1.040792 0.336329 -0.012491 0.064 Uiso 1 1 calc R . . . .
C17 C 0.9804(3) -0.1954(3) 0.03523(8) 0.0347(9) Uani 1 1 d . . . . .
H17 H 0.899048 -0.188457 0.032648 0.042 Uiso 1 1 calc R . . . .
C18 C 0.9792(4) -0.1357(4) 0.06309(9) 0.0495(11) Uani 1 1 d . . . . .
H18A H 1.056431 -0.136830 0.065201 0.074 Uiso 1 1 calc GR . . . .
H18B H 0.967942 -0.180507 0.082035 0.074 Uiso 1 1 calc GR . . . .
H18C H 0.912515 -0.051018 0.060040 0.074 Uiso 1 1 calc GR . . . .
C19 C 1.0749(3) -0.3292(3) 0.04082(8) 0.0311(8) Uani 1 1 d . . . . .
C20 C 1.0428(4) -0.4192(4) 0.04704(9) 0.0455(10) Uani 1 1 d . . . . .
H20 H 0.959408 -0.396717 0.046776 0.055 Uiso 1 1 calc R . . . .
C21 C 1.1305(5) -0.5415(4) 0.05363(10) 0.0542(12) Uani 1 1 d . . . . .
H21 H 1.107253 -0.602271 0.057410 0.065 Uiso 1 1 calc R . . . .
C22 C 1.2508(4) -0.5743(4) 0.05469(9) 0.0536(12) Uani 1 1 d . . . . .
H22 H 1.311062 -0.657716 0.059943 0.064 Uiso 1 1 calc R . . . .
C23 C 1.2836(4) -0.4870(4) 0.04818(10) 0.0507(11) Uani 1 1 d . . . . .
H23 H 1.367069 -0.510005 0.048644 0.061 Uiso 1 1 calc R . . . .
C24 C 1.1967(3) -0.3655(3) 0.04090(9) 0.0382(9) Uani 1 1 d . . . . .
H24 H 1.221253 -0.305990 0.035881 0.046 Uiso 1 1 calc R . . . .
C25 C 0.9022(3) 0.0815(3) -0.07292(8) 0.0304(8) Uani 1 1 d . . . . .
H25 H 0.813762 0.108065 -0.072921 0.037 Uiso 1 1 calc R . . . .
C26 C 0.9574(4) 0.0097(3) -0.10014(8) 0.0393(9) Uani 1 1 d . . . . .
H26A H 1.044387 -0.017564 -0.100247 0.059 Uiso 1 1 calc GR . . . .
H26B H 0.917419 0.062339 -0.119864 0.059 Uiso 1 1 calc GR . . . .
H26C H 0.945757 -0.061409 -0.097675 0.059 Uiso 1 1 calc GR . . . .
C27 C 0.9166(3) 0.1941(3) -0.07704(8) 0.0280(8) Uani 1 1 d . . . . .
C28 C 1.0293(3) 0.1829(3) -0.07521(9) 0.0368(9) Uani 1 1 d . . . . .
H28 H 1.098135 0.104153 -0.069775 0.044 Uiso 1 1 calc R . . . .
C29 C 1.0452(4) 0.2839(4) -0.08109(9) 0.0429(10) Uani 1 1 d . . . . .
H29 H 1.124336 0.273836 -0.079865 0.051 Uiso 1 1 calc R . . . .
C30 C 0.9459(4) 0.3989(4) -0.08873(9) 0.0424(10) Uani 1 1 d . . . . .
H30 H 0.956227 0.468373 -0.093025 0.051 Uiso 1 1 calc R . . . .
C31 C 0.8321(4) 0.4118(3) -0.09007(10) 0.0469(11) Uani 1 1 d . . . . .
H31 H 0.763064 0.490716 -0.095056 0.056 Uiso 1 1 calc R . . . .
C32 C 0.8181(3) 0.3101(3) -0.08415(9) 0.0385(9) Uani 1 1 d . . . . .
H32 H 0.738922 0.320228 -0.084985 0.046 Uiso 1 1 calc R . . . .
C33 C 1.4588(3) -0.1906(3) 0.00875(8) 0.0297(8) Uani 1 1 d . . . . .
C34 C 1.4486(3) -0.2472(3) 0.03772(8) 0.0357(9) Uani 1 1 d . . . . .
H34 H 1.370952 -0.233674 0.043861 0.043 Uiso 1 1 calc R . . . .
C35 C 1.5493(3) -0.3231(3) 0.05781(9) 0.0399(9) Uani 1 1 d . . . . .
H35 H 1.540083 -0.360908 0.077440 0.048 Uiso 1 1 calc R . . . .
C36 C 1.6625(3) -0.3437(3) 0.04948(9) 0.0404(9) Uani 1 1 d . . . . .
H36 H 1.731419 -0.395667 0.063269 0.048 Uiso 1 1 calc R . . . .
C37 C 1.6752(3) -0.2885(3) 0.02097(9) 0.0375(9) Uani 1 1 d . . . . .
H37 H 1.753077 -0.301729 0.015188 0.045 Uiso 1 1 calc R . . . .
C38 C 1.5747(3) -0.2137(3) 0.00065(8) 0.0340(9) Uani 1 1 d . . . . .
H38 H 1.585023 -0.177598 -0.019115 0.041 Uiso 1 1 calc R . . . .
C39 C 1.3671(3) -0.0133(3) -0.04723(8) 0.0320(8) Uani 1 1 d . . . . .
C40 C 1.3422(3) -0.0102(3) -0.07850(9) 0.0389(9) Uani 1 1 d . . . . .
H40 H 1.311546 -0.059771 -0.084057 0.047 Uiso 1 1 calc R . . . .
C41 C 1.3618(4) 0.0649(4) -0.10157(10) 0.0497(11) Uani 1 1 d . . . . .
H41 H 1.346060 0.065164 -0.122865 0.060 Uiso 1 1 calc R . . . .
C42 C 1.4041(4) 0.1391(4) -0.09383(11) 0.0533(12) Uani 1 1 d . . . . .
H42 H 1.415702 0.191620 -0.109725 0.064 Uiso 1 1 calc R . . . .
C43 C 1.4295(3) 0.1369(3) -0.06298(11) 0.0473(11) Uani 1 1 d . . . . .
H43 H 1.458885 0.187725 -0.057602 0.057 Uiso 1 1 calc R . . . .
C44 C 1.4120(3) 0.0607(3) -0.03982(9) 0.0372(9) Uani 1 1 d . . . . .
H44 H 1.430778 0.058686 -0.018631 0.045 Uiso 1 1 calc R . . . .
C45 C 0.7560(3) 0.0605(3) -0.00606(8) 0.0289(8) Uani 1 1 d . . . . .
C46 C 0.7321(3) 0.1802(3) -0.00889(9) 0.0374(9) Uani 1 1 d . . . . .
H46 H 0.785639 0.202789 -0.019687 0.045 Uiso 1 1 calc R . . . .
C47 C 0.6312(4) 0.2667(4) 0.00383(10) 0.0480(11) Uani 1 1 d . . . . .
H47 H 0.614958 0.348642 0.001343 0.058 Uiso 1 1 calc R . . . .
C48 C 0.5544(4) 0.2352(4) 0.01998(10) 0.0477(11) Uani 1 1 d . . . . .
H48 H 0.485151 0.295278 0.028667 0.057 Uiso 1 1 calc R . . . .
C49 C 0.5776(3) 0.1158(4) 0.02371(9) 0.0383(9) Uani 1 1 d . . . . .
H49 H 0.525296 0.093602 0.035359 0.046 Uiso 1 1 calc R . . . .
C50 C 0.6769(3) 0.0290(3) 0.01046(8) 0.0339(9) Uani 1 1 d . . . . .
H50 H 0.691450 -0.052307 0.012570 0.041 Uiso 1 1 calc R . . . .
C51 C 0.8468(3) -0.1451(3) -0.03751(8) 0.0280(8) Uani 1 1 d . . . . .
C52 C 0.7410(3) -0.0912(3) -0.05611(8) 0.0306(8) Uani 1 1 d . . . . .
H52 H 0.689901 -0.005076 -0.058778 0.037 Uiso 1 1 calc R . . . .
C53 C 0.7084(3) -0.1612(3) -0.07098(8) 0.0342(9) Uani 1 1 d . . . . .
H53 H 0.635844 -0.123031 -0.083809 0.041 Uiso 1 1 calc R . . . .
C54 C 0.7818(3) -0.2862(3) -0.06703(9) 0.0387(9) Uani 1 1 d . . . . .
H54 H 0.759735 -0.334315 -0.077110 0.046 Uiso 1 1 calc R . . . .
C55 C 0.8875(3) -0.3416(3) -0.04843(9) 0.0379(9) Uani 1 1 d . . . . .
H55 H 0.937586 -0.427789 -0.045584 0.046 Uiso 1 1 calc R . . . .
C56 C 0.9206(3) -0.2715(3) -0.03387(8) 0.0339(9) Uani 1 1 d . . . . .
H56 H 0.993991 -0.309910 -0.021354 0.041 Uiso 1 1 calc R . . . .
Li1 Li 1.1265(5) -0.1645(5) -0.03048(15) 0.0367(14) Uani 1 1 d . . . . .
Li2 Li 1.0489(6) 0.0091(6) -0.00329(15) 0.0391(15) Uani 1 1 d . . . . .
P3 P 0.20332(8) 0.31198(8) 0.18563(2) 0.0292(2) Uani 1 1 d . . . . .
P4 P 0.61874(8) 0.30000(8) 0.18114(2) 0.0274(2) Uani 1 1 d . . . . .
N5 N 0.3306(3) 0.2042(3) 0.20121(7) 0.0313(7) Uani 1 1 d . . . . .
N6 N 0.2235(2) 0.4172(2) 0.16695(6) 0.0293(7) Uani 1 1 d . . . . .
N7 N 0.5595(2) 0.2573(3) 0.15698(6) 0.0291(7) Uani 1 1 d . . . . .
N8 N 0.5130(2) 0.3487(3) 0.20507(6) 0.0295(7) Uani 1 1 d . . . . .
C57 C 0.3488(3) 0.0817(3) 0.21314(9) 0.0357(9) Uani 1 1 d . . . . .
H57 H 0.306600 0.060887 0.198009 0.043 Uiso 1 1 calc R . . . .
C58 C 0.2959(4) 0.0750(4) 0.24510(10) 0.0536(12) Uani 1 1 d . . . . .
H58A H 0.332507 0.099600 0.260097 0.080 Uiso 1 1 calc GR . . . .
H58B H 0.313508 -0.008878 0.252268 0.080 Uiso 1 1 calc GR . . . .
H58C H 0.207878 0.129838 0.243347 0.080 Uiso 1 1 calc GR . . . .
C59 C 0.4829(3) -0.0096(3) 0.21403(9) 0.0336(9) Uani 1 1 d . . . . .
C60 C 0.5637(3) -0.0190(3) 0.23652(9) 0.0393(9) Uani 1 1 d . . . . .
H60 H 0.534866 0.035179 0.251509 0.047 Uiso 1 1 calc R . . . .
C61 C 0.6859(4) -0.1059(4) 0.23757(9) 0.0447(10) Uani 1 1 d . . . . .
H61 H 0.739492 -0.111258 0.253329 0.054 Uiso 1 1 calc R . . . .
C62 C 0.7295(4) -0.1842(4) 0.21596(10) 0.0475(11) Uani 1 1 d . . . . .
H62 H 0.812715 -0.245128 0.216961 0.057 Uiso 1 1 calc R . . . .
C63 C 0.6518(4) -0.1733(4) 0.19296(11) 0.0522(11) Uani 1 1 d . . . . .
H63 H 0.682210 -0.225150 0.177456 0.063 Uiso 1 1 calc R . . . .
C64 C 0.5296(4) -0.0879(4) 0.19193(9) 0.0437(10) Uani 1 1 d . . . . .
H64 H 0.477009 -0.082791 0.175924 0.052 Uiso 1 1 calc R . . . .
C65 C 0.1267(3) 0.5467(3) 0.16230(9) 0.0355(9) Uani 1 1 d . . . . .
H65 H 0.089882 0.567567 0.182749 0.043 Uiso 1 1 calc R . . . .
C66 C 0.0258(3) 0.5755(4) 0.13845(10) 0.0504(11) Uani 1 1 d . . . . .
H66A H 0.060416 0.555938 0.118218 0.076 Uiso 1 1 calc GR . . . .
H66B H -0.034955 0.662390 0.136332 0.076 Uiso 1 1 calc GR . . . .
H66C H -0.012760 0.526573 0.145528 0.076 Uiso 1 1 calc GR . . . .
C67 C 0.1833(3) 0.6252(3) 0.15163(9) 0.0372(9) Uani 1 1 d . . . . .
C68 C 0.1684(4) 0.7180(4) 0.16722(13) 0.0646(14) Uani 1 1 d . . . . .
H68 H 0.124419 0.731402 0.185663 0.078 Uiso 1 1 calc R . . . .
C69 C 0.2170(6) 0.7925(4) 0.1562(2) 0.096(2) Uani 1 1 d . . . . .
H69 H 0.206065 0.856388 0.167116 0.116 Uiso 1 1 calc R . . . .
C70 C 0.2815(6) 0.7729(6) 0.1294(2) 0.097(2) Uani 1 1 d . . . . .
H70 H 0.313215 0.824476 0.121511 0.117 Uiso 1 1 calc R . . . .
C71 C 0.2990(5) 0.6801(6) 0.11450(14) 0.0768(17) Uani 1 1 d . . . . .
H71 H 0.345255 0.665251 0.096447 0.092 Uiso 1 1 calc R . . . .
C72 C 0.2500(4) 0.6061(4) 0.12532(10) 0.0515(11) Uani 1 1 d . . . . .
H72 H 0.262691 0.541598 0.114473 0.062 Uiso 1 1 calc R . . . .
C73 C 0.6162(3) 0.2190(3) 0.12759(8) 0.0325(8) Uani 1 1 d . . . . .
H73 H 0.705433 0.186586 0.130541 0.039 Uiso 1 1 calc R . . . .
C74 C 0.5665(4) 0.3254(4) 0.10077(9) 0.0447(10) Uani 1 1 d . . . . .
H74A H 0.478658 0.359611 0.097861 0.067 Uiso 1 1 calc GR . . . .
H74B H 0.605508 0.296468 0.081598 0.067 Uiso 1 1 calc GR . . . .
H74C H 0.583261 0.388533 0.105633 0.067 Uiso 1 1 calc GR . . . .
C75 C 0.5969(3) 0.1179(3) 0.11931(8) 0.0319(8) Uani 1 1 d . . . . .
C76 C 0.4835(3) 0.1291(3) 0.11922(9) 0.0383(9) Uani 1 1 d . . . . .
H76 H 0.417150 0.198866 0.125814 0.046 Uiso 1 1 calc R . . . .
C77 C 0.4639(4) 0.0411(4) 0.10972(9) 0.0439(10) Uani 1 1 d . . . . .
H77 H 0.384554 0.051262 0.109560 0.053 Uiso 1 1 calc R . . . .
C78 C 0.5594(4) -0.0616(4) 0.10047(9) 0.0492(11) Uani 1 1 d . . . . .
H78 H 0.546295 -0.122281 0.093896 0.059 Uiso 1 1 calc R . . . .
C79 C 0.6737(4) -0.0753(4) 0.10086(10) 0.0492(11) Uani 1 1 d . . . . .
H79 H 0.740005 -0.145891 0.094607 0.059 Uiso 1 1 calc R . . . .
C80 C 0.6927(4) 0.0135(3) 0.11032(9) 0.0425(10) Uani 1 1 d . . . . .
H80 H 0.772206 0.002782 0.110664 0.051 Uiso 1 1 calc R . . . .
C81 C 0.5301(3) 0.3625(3) 0.23709(8) 0.0312(8) Uani 1 1 d . . . . .
H81 H 0.613540 0.297001 0.245044 0.037 Uiso 1 1 calc R . . . .
C82 C 0.4394(4) 0.3425(4) 0.25725(9) 0.0472(11) Uani 1 1 d . . . . .
H82A H 0.356777 0.406219 0.250046 0.071 Uiso 1 1 calc GR . . . .
H82B H 0.453919 0.346178 0.279027 0.071 Uiso 1 1 calc GR . . . .
H82C H 0.449369 0.262335 0.255627 0.071 Uiso 1 1 calc GR . . . .
C83 C 0.5175(4) 0.4837(3) 0.24136(9) 0.0375(9) Uani 1 1 d . . . . .
C84 C 0.4233(5) 0.5919(4) 0.22754(10) 0.0607(13) Uani 1 1 d . . . . .
H84 H 0.365925 0.591939 0.213968 0.073 Uiso 1 1 calc R . . . .
C85 C 0.4101(6) 0.7048(4) 0.23318(12) 0.0768(17) Uani 1 1 d . . . . .
H85 H 0.345295 0.780349 0.223362 0.092 Uiso 1 1 calc R . . . .
C86 C 0.4931(6) 0.7012(5) 0.25307(14) 0.0745(16) Uani 1 1 d . . . . .
H86 H 0.486568 0.776147 0.256407 0.089 Uiso 1 1 calc R . . . .
C87 C 0.5851(5) 0.5952(6) 0.26841(14) 0.0768(17) Uani 1 1 d . . . . .
H87 H 0.638542 0.595642 0.283213 0.092 Uiso 1 1 calc R . . . .
C88 C 0.5978(4) 0.4875(4) 0.26169(11) 0.0574(12) Uani 1 1 d . . . . .
H88 H 0.664205 0.412736 0.271332 0.069 Uiso 1 1 calc R . . . .
C89 C 0.0863(3) 0.3767(3) 0.21360(8) 0.0309(8) Uani 1 1 d . . . . .
C90 C 0.1191(3) 0.3946(3) 0.24180(8) 0.0365(9) Uani 1 1 d . . . . .
H90 H 0.202538 0.364308 0.246841 0.044 Uiso 1 1 calc R . . . .
C91 C 0.0351(3) 0.4545(4) 0.26260(9) 0.0420(10) Uani 1 1 d . . . . .
H91 H 0.060122 0.466028 0.281646 0.050 Uiso 1 1 calc R . . . .
C92 C -0.0869(3) 0.4981(4) 0.25560(9) 0.0424(10) Uani 1 1 d . . . . .
H92 H -0.145759 0.539535 0.269893 0.051 Uiso 1 1 calc R . . . .
C93 C -0.1224(3) 0.4814(3) 0.22806(9) 0.0379(9) Uani 1 1 d . . . . .
H93 H -0.205848 0.511215 0.223257 0.046 Uiso 1 1 calc R . . . .
C94 C -0.0363(3) 0.4208(3) 0.20717(9) 0.0340(9) Uani 1 1 d . . . . .
H94 H -0.061621 0.409342 0.188164 0.041 Uiso 1 1 calc R . . . .
C95 C 0.1406(3) 0.2486(3) 0.16121(8) 0.0290(8) Uani 1 1 d . . . . .
C96 C 0.0937(3) 0.1750(3) 0.17441(9) 0.0345(9) Uani 1 1 d . . . . .
H96 H 0.085399 0.165093 0.196306 0.041 Uiso 1 1 calc R . . . .
C97 C 0.0590(3) 0.1160(3) 0.15603(9) 0.0379(9) Uani 1 1 d . . . . .
H97 H 0.027633 0.065657 0.165310 0.045 Uiso 1 1 calc R . . . .
C98 C 0.0703(3) 0.1306(3) 0.12432(10) 0.0406(10) Uani 1 1 d . . . . .
H98 H 0.047817 0.089107 0.111741 0.049 Uiso 1 1 calc R . . . .
C99 C 0.1141(3) 0.2055(3) 0.11061(9) 0.0392(9) Uani 1 1 d . . . . .
H99 H 0.119159 0.217302 0.088613 0.047 Uiso 1 1 calc R . . . .
C100 C 0.1505(3) 0.2631(3) 0.12898(8) 0.0340(9) Uani 1 1 d . . . . .
H100 H 0.182447 0.312841 0.119562 0.041 Uiso 1 1 calc R . . . .
C101 C 0.7616(3) 0.1782(3) 0.19978(8) 0.0294(8) Uani 1 1 d . . . . .
C102 C 0.8005(3) 0.0571(3) 0.19656(9) 0.0371(9) Uani 1 1 d . . . . .
H102 H 0.754586 0.038770 0.183611 0.044 Uiso 1 1 calc R . . . .
C103 C 0.9067(4) -0.0365(4) 0.21237(10) 0.0490(11) Uani 1 1 d . . . . .
H103 H 0.934539 -0.118620 0.209678 0.059 Uiso 1 1 calc R . . . .
C104 C 0.9717(4) -0.0109(4) 0.23188(10) 0.0523(12) Uani 1 1 d . . . . .
H104 H 1.043142 -0.075559 0.242926 0.063 Uiso 1 1 calc R . . . .
C105 C 0.9340(4) 0.1078(4) 0.23552(9) 0.0467(11) Uani 1 1 d . . . . .
H105 H 0.978859 0.125106 0.249100 0.056 Uiso 1 1 calc R . . . .
C106 C 0.8300(3) 0.2017(3) 0.21919(8) 0.0358(9) Uani 1 1 d . . . . .
H106 H 0.805033 0.283740 0.221330 0.043 Uiso 1 1 calc R . . . .
C107 C 0.6605(3) 0.4108(3) 0.16248(8) 0.0288(8) Uani 1 1 d . . . . .
C108 C 0.7686(3) 0.3731(3) 0.14735(8) 0.0341(9) Uani 1 1 d . . . . .
H108 H 0.823186 0.288474 0.147646 0.041 Uiso 1 1 calc R . . . .
C109 C 0.7974(3) 0.4580(4) 0.13185(9) 0.0406(10) Uani 1 1 d . . . . .
H109 H 0.870624 0.431543 0.121235 0.049 Uiso 1 1 calc R . . . .
C110 C 0.7195(4) 0.5810(4) 0.13185(9) 0.0423(10) Uani 1 1 d . . . . .
H110 H 0.740179 0.639090 0.121756 0.051 Uiso 1 1 calc R . . . .
C111 C 0.6120(4) 0.6193(4) 0.14644(9) 0.0423(10) Uani 1 1 d . . . . .
H111 H 0.558046 0.704027 0.146174 0.051 Uiso 1 1 calc R . . . .
C112 C 0.5820(3) 0.5346(3) 0.16159(9) 0.0369(9) Uani 1 1 d . . . . .
H112 H 0.506959 0.561908 0.171403 0.044 Uiso 1 1 calc R . . . .
Li3 Li 0.4855(6) 0.1939(6) 0.19336(17) 0.0494(17) Uani 1 1 d . . . . .
Li4 Li 0.3836(5) 0.4028(6) 0.16886(16) 0.0414(16) Uani 1 1 d . . . . .
P5 P 1.02109(8) -0.34343(8) 0.38300(2) 0.0287(2) Uani 1 1 d . . . . .
P6 P 0.63931(8) 0.08350(8) 0.37976(2) 0.0270(2) Uani 1 1 d . . . . .
N9 N 0.8905(2) -0.3040(2) 0.36875(7) 0.0296(7) Uani 1 1 d . . . . .
N10 N 1.0099(2) -0.2360(2) 0.40020(6) 0.0292(7) Uani 1 1 d . . . . .
N11 N 0.7473(2) 0.0277(2) 0.35677(6) 0.0282(7) Uani 1 1 d . . . . .
N12 N 0.6822(2) -0.0320(2) 0.40628(6) 0.0289(7) Uani 1 1 d . . . . .
C113 C 0.8500(3) -0.3925(3) 0.36524(9) 0.0335(9) Uani 1 1 d . . . . .
H113 H 0.858006 -0.441249 0.386176 0.040 Uiso 1 1 calc R . . . .
C114 C 0.9196(4) -0.4805(4) 0.34257(11) 0.0534(12) Uani 1 1 d . . . . .
H11A H 0.915418 -0.434348 0.322050 0.080 Uiso 1 1 calc GR . . . .
H11B H 0.883876 -0.532225 0.340813 0.080 Uiso 1 1 calc GR . . . .
H11C H 1.004616 -0.531803 0.350197 0.080 Uiso 1 1 calc GR . . . .
C115 C 0.7164(3) -0.3212(3) 0.35447(9) 0.0339(9) Uani 1 1 d . . . . .
C116 C 0.6756(4) -0.2331(4) 0.32816(9) 0.0429(10) Uani 1 1 d . . . . .
H116 H 0.731136 -0.213734 0.317194 0.051 Uiso 1 1 calc R . . . .
C117 C 0.5556(4) -0.1730(4) 0.31766(11) 0.0531(11) Uani 1 1 d . . . . .
H117 H 0.529375 -0.113492 0.299427 0.064 Uiso 1 1 calc R . . . .
C118 C 0.4739(4) -0.1984(4) 0.33332(13) 0.0588(13) Uani 1 1 d . . . . .
H118 H 0.391362 -0.157314 0.325899 0.071 Uiso 1 1 calc R . . . .
C119 C 0.5117(4) -0.2835(5) 0.35973(12) 0.0586(13) Uani 1 1 d . . . . .
H119 H 0.455343 -0.300900 0.370862 0.070 Uiso 1 1 calc R . . . .
C120 C 0.6319(4) -0.3438(4) 0.37014(10) 0.0477(11) Uani 1 1 d . . . . .
H120 H 0.657179 -0.402354 0.388565 0.057 Uiso 1 1 calc R . . . .
C121 C 1.1170(3) -0.2290(3) 0.40944(9) 0.0346(9) Uani 1 1 d . . . . .
H121 H 1.170120 -0.241061 0.391314 0.041 Uiso 1 1 calc R . . . .
C122 C 1.1915(3) -0.3247(3) 0.43731(9) 0.0446(10) Uani 1 1 d . . . . .
H12A H 1.139941 -0.315018 0.455112 0.067 Uiso 1 1 calc GR . . . .
H12B H 1.259454 -0.313873 0.442855 0.067 Uiso 1 1 calc GR . . . .
H12C H 1.222885 -0.406495 0.431837 0.067 Uiso 1 1 calc GR . . . .
C123 C 1.0749(3) -0.1028(3) 0.41764(9) 0.0349(9) Uani 1 1 d . . . . .
C124 C 0.9912(3) -0.0575(3) 0.44015(9) 0.0405(10) Uani 1 1 d . . . . .
H124 H 0.957051 -0.104519 0.449997 0.049 Uiso 1 1 calc R . . . .
C125 C 0.9562(4) 0.0567(4) 0.44858(10) 0.0491(11) Uani 1 1 d . . . . .
H125 H 0.898230 0.086985 0.463950 0.059 Uiso 1 1 calc R . . . .
C126 C 1.0053(4) 0.1243(4) 0.43470(12) 0.0600(13) Uani 1 1 d . . . . .
H126 H 0.982892 0.201019 0.440716 0.072 Uiso 1 1 calc R . . . .
C127 C 1.0876(5) 0.0814(4) 0.41191(13) 0.0677(14) Uani 1 1 d . . . . .
H127 H 1.120922 0.129029 0.401951 0.081 Uiso 1 1 calc R . . . .
C128 C 1.1213(4) -0.0312(4) 0.40364(11) 0.0557(12) Uani 1 1 d . . . . .
H128 H 1.177823 -0.060013 0.387895 0.067 Uiso 1 1 calc R . . . .
C129 C 0.7482(3) 0.0983(3) 0.32658(8) 0.0293(8) Uani 1 1 d . . . . .
H129 H 0.686087 0.185981 0.326464 0.035 Uiso 1 1 calc R . . . .
C130 C 0.7159(4) 0.0524(4) 0.29981(8) 0.0415(10) Uani 1 1 d . . . . .
H13A H 0.775569 -0.033910 0.299831 0.062 Uiso 1 1 calc GR . . . .
H13B H 0.716279 0.100000 0.279966 0.062 Uiso 1 1 calc GR . . . .
H13C H 0.634982 0.061523 0.302420 0.062 Uiso 1 1 calc GR . . . .
C131 C 0.8715(3) 0.0884(3) 0.32231(8) 0.0302(8) Uani 1 1 d . . . . .
C132 C 0.9744(3) -0.0243(3) 0.32459(9) 0.0375(9) Uani 1 1 d . . . . .
H132 H 0.968082 -0.095680 0.330290 0.045 Uiso 1 1 calc R . . . .
C133 C 1.0872(3) -0.0358(4) 0.31873(9) 0.0434(10) Uani 1 1 d . . . . .
H133 H 1.157081 -0.114480 0.320189 0.052 Uiso 1 1 calc R . . . .
C134 C 1.0979(4) 0.0669(4) 0.31078(9) 0.0435(10) Uani 1 1 d . . . . .
H134 H 1.174849 0.059428 0.306358 0.052 Uiso 1 1 calc R . . . .
C135 C 0.9968(4) 0.1802(4) 0.30930(10) 0.0474(11) Uani 1 1 d . . . . .
H135 H 1.004037 0.251354 0.304353 0.057 Uiso 1 1 calc R . . . .
C136 C 0.8837(3) 0.1913(3) 0.31500(9) 0.0394(9) Uani 1 1 d . . . . .
H136 H 0.814154 0.270043 0.313873 0.047 Uiso 1 1 calc R . . . .
C137 C 0.6149(3) -0.0219(3) 0.43493(8) 0.0353(9) Uani 1 1 d . . . . .
H137 H 0.539239 0.059528 0.432101 0.042 Uiso 1 1 calc R . . . .
C138 C 0.6882(4) -0.0296(4) 0.46291(9) 0.0507(11) Uani 1 1 d . . . . .
H13D H 0.764722 -0.107304 0.465529 0.076 Uiso 1 1 calc GR . . . .
H13E H 0.641983 -0.024484 0.481644 0.076 Uiso 1 1 calc GR . . . .
H13F H 0.705334 0.038057 0.459686 0.076 Uiso 1 1 calc GR . . . .
C139 C 0.5784(3) -0.1199(3) 0.44103(8) 0.0326(8) Uani 1 1 d . . . . .
C140 C 0.4599(4) -0.0909(4) 0.44682(9) 0.0465(10) Uani 1 1 d . . . . .
H140 H 0.398883 -0.007997 0.446281 0.056 Uiso 1 1 calc R . . . .
C141 C 0.4299(4) -0.1834(5) 0.45347(10) 0.0561(12) Uani 1 1 d . . . . .
H141 H 0.348344 -0.163504 0.456990 0.067 Uiso 1 1 calc R . . . .
C142 C 0.5195(5) -0.3036(5) 0.45487(10) 0.0582(13) Uani 1 1 d . . . . .
H142 H 0.500100 -0.366850 0.460111 0.070 Uiso 1 1 calc R . . . .
C143 C 0.6348(5) -0.3318(4) 0.44880(10) 0.0517(11) Uani 1 1 d . . . . .
H143 H 0.695674 -0.414892 0.449577 0.062 Uiso 1 1 calc R . . . .
C144 C 0.6650(4) -0.2414(3) 0.44151(9) 0.0401(9) Uani 1 1 d . . . . .
H144 H 0.745996 -0.262593 0.436764 0.048 Uiso 1 1 calc R . . . .
C145 C 1.0809(3) -0.4892(3) 0.40894(8) 0.0293(8) Uani 1 1 d . . . . .
C146 C 1.0320(3) -0.4897(3) 0.43807(8) 0.0354(9) Uani 1 1 d . . . . .
H146 H 0.972404 -0.414779 0.444137 0.043 Uiso 1 1 calc R . . . .
C147 C 1.0689(4) -0.5973(3) 0.45825(9) 0.0405(9) Uani 1 1 d . . . . .
H147 H 1.033347 -0.596056 0.477841 0.049 Uiso 1 1 calc R . . . .
C148 C 1.1571(3) -0.7065(3) 0.45007(9) 0.0400(10) Uani 1 1 d . . . . .
H148 H 1.183278 -0.780301 0.464137 0.048 Uiso 1 1 calc R . . . .
C149 C 1.2069(3) -0.7083(3) 0.42149(9) 0.0390(9) Uani 1 1 d . . . . .
H149 H 1.267690 -0.783458 0.415791 0.047 Uiso 1 1 calc R . . . .
C150 C 1.1688(3) -0.6008(3) 0.40103(9) 0.0332(9) Uani 1 1 d . . . . .
H150 H 1.203081 -0.603214 0.381229 0.040 Uiso 1 1 calc R . . . .
C151 C 1.1344(3) -0.3746(3) 0.35320(8) 0.0325(8) Uani 1 1 d . . . . .
C152 C 1.2568(3) -0.4218(3) 0.36057(9) 0.0354(9) Uani 1 1 d . . . . .
H152 H 1.285799 -0.447866 0.381788 0.043 Uiso 1 1 calc R . . . .
C153 C 1.3371(4) -0.4314(3) 0.33749(11) 0.0450(10) Uani 1 1 d . . . . .
H153 H 1.420379 -0.463104 0.343018 0.054 Uiso 1 1 calc R . . . .
C154 C 1.2976(4) -0.3957(4) 0.30680(11) 0.0495(11) Uani 1 1 d . . . . .
H154 H 1.353063 -0.402573 0.291021 0.059 Uiso 1 1 calc R . . . .
C155 C 1.1773(4) -0.3500(3) 0.29894(10) 0.0487(11) Uani 1 1 d . . . . .
H155 H 1.150019 -0.326086 0.277587 0.058 Uiso 1 1 calc R . . . .
C156 C 1.0948(4) -0.3381(3) 0.32176(9) 0.0382(9) Uani 1 1 d . . . . .
H156 H 1.011492 -0.305294 0.315995 0.046 Uiso 1 1 calc R . . . .
C157 C 0.6237(3) 0.2178(3) 0.39384(8) 0.0284(8) Uani 1 1 d . . . . .
C158 C 0.5235(3) 0.2897(3) 0.41001(8) 0.0353(9) Uani 1 1 d . . . . .
H158 H 0.457737 0.273963 0.411856 0.042 Uiso 1 1 calc R . . . .
C159 C 0.5184(4) 0.3842(3) 0.42346(9) 0.0408(10) Uani 1 1 d . . . . .
H159 H 0.450831 0.431375 0.434986 0.049 Uiso 1 1 calc R . . . .
C160 C 0.6121(4) 0.4087(4) 0.41994(10) 0.0473(11) Uani 1 1 d . . . . .
H160 H 0.608128 0.474503 0.428739 0.057 Uiso 1 1 calc R . . . .
C161 C 0.7116(4) 0.3398(4) 0.40390(11) 0.0501(11) Uani 1 1 d . . . . .
H161 H 0.775652 0.358024 0.401587 0.060 Uiso 1 1 calc R . . . .
C162 C 0.7183(3) 0.2432(3) 0.39107(9) 0.0378(9) Uani 1 1 d . . . . .
H162 H 0.787822 0.194399 0.380349 0.045 Uiso 1 1 calc R . . . .
C163 C 0.4898(3) 0.1382(3) 0.36250(8) 0.0268(8) Uani 1 1 d . . . . .
C164 C 0.4261(3) 0.2531(3) 0.34397(8) 0.0303(8) Uani 1 1 d . . . . .
H164 H 0.460002 0.305414 0.341456 0.036 Uiso 1 1 calc R . . . .
C165 C 0.3151(3) 0.2915(3) 0.32932(9) 0.0352(9) Uani 1 1 d . . . . .
H165 H 0.273583 0.369135 0.316596 0.042 Uiso 1 1 calc R . . . .
C166 C 0.2648(3) 0.2161(4) 0.33332(9) 0.0413(10) Uani 1 1 d . . . . .
H166 H 0.188067 0.242520 0.323439 0.050 Uiso 1 1 calc R . . . .
C167 C 0.3249(3) 0.1034(3) 0.35147(9) 0.0395(9) Uani 1 1 d . . . . .
H167 H 0.289334 0.052617 0.354322 0.047 Uiso 1 1 calc R . . . .
C168 C 0.4379(3) 0.0636(3) 0.36566(8) 0.0327(8) Uani 1 1 d . . . . .
H168 H 0.480120 -0.015511 0.377648 0.039 Uiso 1 1 calc R . . . .
Li5 Li 0.7520(6) -0.1433(5) 0.36963(15) 0.0386(15) Uani 1 1 d . . . . .
Li6 Li 0.8649(6) -0.0767(6) 0.39674(15) 0.0395(15) Uani 1 1 d . . . . .
P7 P 0.43664(8) -0.30471(8) 0.58567(2) 0.0295(2) Uani 1 1 d . . . . .
P8 P 0.83460(8) -0.71576(8) 0.58149(2) 0.0282(2) Uani 1 1 d . . . . .
N13 N 0.4650(3) -0.4384(2) 0.60139(7) 0.0318(7) Uani 1 1 d . . . . .
N14 N 0.5508(2) -0.3172(2) 0.56694(6) 0.0300(7) Uani 1 1 d . . . . .
N15 N 0.7190(2) -0.6479(2) 0.55732(6) 0.0291(7) Uani 1 1 d . . . . .
N16 N 0.7907(2) -0.6195(2) 0.60554(6) 0.0307(7) Uani 1 1 d . . . . .
C169 C 0.3676(3) -0.4611(3) 0.61395(9) 0.0381(9) Uani 1 1 d . . . . .
H169 H 0.295105 -0.414292 0.599040 0.046 Uiso 1 1 calc R . . . .
C170 C 0.3300(4) -0.4215(4) 0.64585(10) 0.0568(12) Uani 1 1 d . . . . .
H17A H 0.400270 -0.465762 0.660742 0.085 Uiso 1 1 calc GR . . . .
H17B H 0.266173 -0.439765 0.653101 0.085 Uiso 1 1 calc GR . . . .
H17C H 0.299279 -0.333595 0.644202 0.085 Uiso 1 1 calc GR . . . .
C171 C 0.4120(3) -0.5969(3) 0.61534(8) 0.0326(9) Uani 1 1 d . . . . .
C172 C 0.4902(3) -0.6846(4) 0.63875(9) 0.0405(10) Uani 1 1 d . . . . .
H172 H 0.519330 -0.660670 0.654797 0.049 Uiso 1 1 calc R . . . .
C173 C 0.5274(4) -0.8067(4) 0.63942(10) 0.0470(10) Uani 1 1 d . . . . .
H173 H 0.582108 -0.865629 0.655700 0.056 Uiso 1 1 calc R . . . .
C174 C 0.4857(4) -0.8432(4) 0.61678(11) 0.0477(11) Uani 1 1 d . . . . .
H174 H 0.509076 -0.926826 0.617667 0.057 Uiso 1 1 calc R . . . .
C175 C 0.4108(4) -0.7591(4) 0.59305(11) 0.0537(12) Uani 1 1 d . . . . .
H175 H 0.383478 -0.784485 0.576981 0.064 Uiso 1 1 calc R . . . .
C176 C 0.3737(4) -0.6361(4) 0.59199(9) 0.0446(10) Uani 1 1 d . . . . .
H176 H 0.321511 -0.578363 0.575152 0.054 Uiso 1 1 calc R . . . .
C177 C 0.5811(3) -0.2188(3) 0.56190(9) 0.0355(9) Uani 1 1 d . . . . .
H177 H 0.578134 -0.189991 0.582295 0.043 Uiso 1 1 calc R . . . .
C178 C 0.4955(4) -0.1088(3) 0.53816(10) 0.0482(11) Uani 1 1 d . . . . .
H17D H 0.495862 -0.135460 0.518077 0.072 Uiso 1 1 calc GR . . . .
H17E H 0.522782 -0.048467 0.535567 0.072 Uiso 1 1 calc GR . . . .
H17F H 0.413093 -0.071952 0.545624 0.072 Uiso 1 1 calc GR . . . .
C179 C 0.7086(3) -0.2703(3) 0.55135(9) 0.0373(9) Uani 1 1 d . . . . .
C180 C 0.7408(4) -0.3261(4) 0.52494(10) 0.0490(11) Uani 1 1 d . . . . .
H180 H 0.681776 -0.333667 0.513982 0.059 Uiso 1 1 calc R . . . .
C181 C 0.8558(5) -0.3709(5) 0.51402(14) 0.0770(16) Uani 1 1 d . . . . .
H181 H 0.875060 -0.409509 0.495923 0.092 Uiso 1 1 calc R . . . .
C182 C 0.9402(5) -0.3605(5) 0.5287(2) 0.092(2) Uani 1 1 d . . . . .
H182 H 1.018639 -0.390026 0.520761 0.110 Uiso 1 1 calc R . . . .
C183 C 0.9146(5) -0.3071(5) 0.5554(2) 0.093(2) Uani 1 1 d . . . . .
H183 H 0.975335 -0.301107 0.566052 0.112 Uiso 1 1 calc R . . . .
C184 C 0.7971(4) -0.2615(4) 0.56682(13) 0.0643(14) Uani 1 1 d . . . . .
H184 H 0.778690 -0.224624 0.585190 0.077 Uiso 1 1 calc R . . . .
C185 C 0.7196(3) -0.6937(3) 0.52780(8) 0.0310(8) Uani 1 1 d . . . . .
H185 H 0.776484 -0.783868 0.531005 0.037 Uiso 1 1 calc R . . . .
C186 C 0.7636(4) -0.6353(4) 0.50118(9) 0.0440(10) Uani 1 1 d . . . . .
H18D H 0.712364 -0.546352 0.498660 0.066 Uiso 1 1 calc GR . . . .
H18E H 0.758885 -0.664182 0.481825 0.066 Uiso 1 1 calc GR . . . .
H18F H 0.847820 -0.657853 0.505962 0.066 Uiso 1 1 calc GR . . . .
C187 C 0.5944(3) -0.6707(3) 0.51932(8) 0.0317(8) Uani 1 1 d . . . . .
C188 C 0.5784(4) -0.7611(4) 0.51002(9) 0.0422(10) Uani 1 1 d . . . . .
H188 H 0.646384 -0.840429 0.510215 0.051 Uiso 1 1 calc R . . . .
C189 C 0.4655(4) -0.7381(4) 0.50046(10) 0.0507(11) Uani 1 1 d . . . . .
H189 H 0.456504 -0.801762 0.494221 0.061 Uiso 1 1 calc R . . . .
C190 C 0.3659(4) -0.6245(4) 0.49983(9) 0.0481(11) Uani 1 1 d . . . . .
H190 H 0.288376 -0.608831 0.492952 0.058 Uiso 1 1 calc R . . . .
C191 C 0.3799(4) -0.5327(4) 0.50940(9) 0.0449(10) Uani 1 1 d . . . . .
H191 H 0.311571 -0.453603 0.509257 0.054 Uiso 1 1 calc R . . . .
C192 C 0.4939(3) -0.5566(3) 0.51917(9) 0.0383(9) Uani 1 1 d . . . . .
H192 H 0.502931 -0.493686 0.525842 0.046 Uiso 1 1 calc R . . . .
C193 C 0.8418(3) -0.6509(3) 0.63757(8) 0.0310(8) Uani 1 1 d . . . . .
H193 H 0.864864 -0.737840 0.645116 0.037 Uiso 1 1 calc R . . . .
C194 C 0.7464(3) -0.5722(4) 0.65845(9) 0.0477(11) Uani 1 1 d . . . . .
H19A H 0.723341 -0.486499 0.651796 0.071 Uiso 1 1 calc GR . . . .
H19B H 0.779381 -0.597463 0.680084 0.071 Uiso 1 1 calc GR . . . .
H19C H 0.674868 -0.581832 0.656984 0.071 Uiso 1 1 calc GR . . . .
C195 C 0.9533(4) -0.6386(4) 0.64131(9) 0.0394(10) Uani 1 1 d . . . . .
C196 C 0.9554(5) -0.5353(5) 0.62876(10) 0.0680(15) Uani 1 1 d . . . . .
H196 H 0.886821 -0.469824 0.616845 0.082 Uiso 1 1 calc R . . . .
C197 C 1.0615(7) -0.5254(7) 0.63359(12) 0.090(2) Uani 1 1 d . . . . .
H197 H 1.065653 -0.455132 0.624519 0.108 Uiso 1 1 calc R . . . .
C198 C 1.1559(6) -0.6203(8) 0.65160(16) 0.089(2) Uani 1 1 d . . . . .
H198 H 1.226932 -0.615366 0.654803 0.106 Uiso 1 1 calc R . . . .
C199 C 1.1530(4) -0.7210(6) 0.66513(16) 0.091(2) Uani 1 1 d . . . . .
H199 H 1.218549 -0.783452 0.678558 0.109 Uiso 1 1 calc R . . . .
C200 C 1.0544(4) -0.7313(4) 0.65916(12) 0.0627(13) Uani 1 1 d . . . . .
H200 H 1.054466 -0.804550 0.667472 0.075 Uiso 1 1 calc R . . . .
C201 C 0.4049(3) -0.2002(3) 0.61380(8) 0.0295(8) Uani 1 1 d . . . . .
C202 C 0.4758(3) -0.2460(3) 0.64126(9) 0.0384(9) Uani 1 1 d . . . . .
H202 H 0.532152 -0.330904 0.645674 0.046 Uiso 1 1 calc R . . . .
C203 C 0.4667(4) -0.1708(4) 0.66263(9) 0.0431(10) Uani 1 1 d . . . . .
H203 H 0.516395 -0.203946 0.681359 0.052 Uiso 1 1 calc R . . . .
C204 C 0.3847(4) -0.0477(3) 0.65627(9) 0.0414(10) Uani 1 1 d . . . . .
H204 H 0.377223 0.004454 0.670738 0.050 Uiso 1 1 calc R . . . .
C205 C 0.3132(3) 0.0000(3) 0.62888(9) 0.0391(9) Uani 1 1 d . . . . .
H205 H 0.257473 0.085045 0.624429 0.047 Uiso 1 1 calc R . . . .
C206 C 0.3227(3) -0.0757(3) 0.60796(9) 0.0361(9) Uani 1 1 d . . . . .
H206 H 0.272414 -0.042257 0.589324 0.043 Uiso 1 1 calc R . . . .
C207 C 0.2955(3) -0.2323(3) 0.56163(8) 0.0310(8) Uani 1 1 d . . . . .
C208 C 0.1833(3) -0.1898(3) 0.57513(9) 0.0342(9) Uani 1 1 d . . . . .
H208 H 0.179114 -0.190583 0.597044 0.041 Uiso 1 1 calc R . . . .
C209 C 0.0778(3) -0.1466(3) 0.55689(9) 0.0365(9) Uani 1 1 d . . . . .
H209 H 0.002120 -0.119244 0.566364 0.044 Uiso 1 1 calc R . . . .
C210 C 0.0829(4) -0.1434(3) 0.52513(9) 0.0415(10) Uani 1 1 d . . . . .
H210 H 0.010615 -0.113739 0.512660 0.050 Uiso 1 1 calc R . . . .
C211 C 0.1925(3) -0.1832(3) 0.51130(9) 0.0402(10) Uani 1 1 d . . . . .
H211 H 0.195575 -0.180317 0.489311 0.048 Uiso 1 1 calc R . . . .
C212 C 0.2984(3) -0.2275(3) 0.52943(9) 0.0353(9) Uani 1 1 d . . . . .
H212 H 0.373685 -0.254939 0.519742 0.042 Uiso 1 1 calc R . . . .
C213 C 0.8666(3) -0.8665(3) 0.59994(8) 0.0305(8) Uani 1 1 d . . . . .
C214 C 0.9711(3) -0.9420(3) 0.61926(8) 0.0359(9) Uani 1 1 d . . . . .
H214 H 1.029736 -0.917476 0.621237 0.043 Uiso 1 1 calc R . . . .
C215 C 0.9900(4) -1.0518(3) 0.63547(9) 0.0444(10) Uani 1 1 d . . . . .
H215 H 1.060877 -1.101846 0.648732 0.053 Uiso 1 1 calc R . . . .
C216 C 0.9060(4) -1.0889(4) 0.63245(10) 0.0472(11) Uani 1 1 d . . . . .
H216 H 0.919473 -1.164795 0.643551 0.057 Uiso 1 1 calc R . . . .
C217 C 0.8035(4) -1.0169(4) 0.61354(10) 0.0483(11) Uani 1 1 d . . . . .
H217 H 0.746204 -1.043145 0.611482 0.058 Uiso 1 1 calc R . . . .
C218 C 0.7825(3) -0.9048(3) 0.59722(9) 0.0370(9) Uani 1 1 d . . . . .
H218 H 0.710708 -0.854752 0.584261 0.044 Uiso 1 1 calc R . . . .
C219 C 0.9765(3) -0.7487(3) 0.56332(8) 0.0308(8) Uani 1 1 d . . . . .
C220 C 1.0226(3) -0.6706(3) 0.56277(9) 0.0367(9) Uani 1 1 d . . . . .
H220 H 0.981246 -0.600050 0.572672 0.044 Uiso 1 1 calc R . . . .
C221 C 1.1286(4) -0.6936(4) 0.54797(9) 0.0430(10) Uani 1 1 d . . . . .
H221 H 1.159164 -0.638956 0.547738 0.052 Uiso 1 1 calc R . . . .
C222 C 1.1896(3) -0.7961(4) 0.53358(9) 0.0427(10) Uani 1 1 d . . . . .
H222 H 1.263406 -0.813314 0.523960 0.051 Uiso 1 1 calc R . . . .
C223 C 1.1430(3) -0.8730(3) 0.53324(9) 0.0402(10) Uani 1 1 d . . . . .
H223 H 1.183095 -0.941940 0.522705 0.048 Uiso 1 1 calc R . . . .
C224 C 1.0378(3) -0.8501(3) 0.54822(9) 0.0360(9) Uani 1 1 d . . . . .
H224 H 1.007048 -0.904494 0.548193 0.043 Uiso 1 1 calc R . . . .
Li7 Li 0.6049(6) -0.5895(6) 0.59419(16) 0.0434(16) Uani 1 1 d . . . . .
Li8 Li 0.6955(6) -0.4758(6) 0.56880(15) 0.0396(15) Uani 1 1 d . . . . .
P9 P 0.73909(8) -0.21915(8) 0.78417(2) 0.0302(2) Uani 1 1 d . . . . .
P10 P 0.75612(8) 0.18065(8) 0.78215(2) 0.0272(2) Uani 1 1 d . . . . .
N17 N 0.6366(3) -0.0868(3) 0.76892(7) 0.0308(7) Uani 1 1 d . . . . .
N18 N 0.8461(2) -0.2078(2) 0.79903(7) 0.0306(7) Uani 1 1 d . . . . .
N19 N 0.8068(2) 0.0813(2) 0.75877(6) 0.0295(7) Uani 1 1 d . . . . .
N20 N 0.6934(3) 0.1252(3) 0.80633(6) 0.0303(7) Uani 1 1 d . . . . .
C225 C 0.5075(3) -0.0542(3) 0.76708(9) 0.0358(9) Uani 1 1 d . . . . .
H225 H 0.485216 -0.077669 0.788226 0.043 Uiso 1 1 calc R . . . .
C226 C 0.4784(4) -0.1162(4) 0.74387(11) 0.0565(12) Uani 1 1 d . . . . .
H22A H 0.497659 -0.092414 0.722905 0.085 Uiso 1 1 calc GR . . . .
H22B H 0.391946 -0.091188 0.744079 0.085 Uiso 1 1 calc GR . . . .
H22C H 0.526821 -0.204996 0.749702 0.085 Uiso 1 1 calc GR . . . .
C227 C 0.4301(3) 0.0828(3) 0.75793(9) 0.0361(9) Uani 1 1 d . . . . .
C228 C 0.3343(4) 0.1516(4) 0.77531(10) 0.0504(11) Uani 1 1 d . . . . .
H228 H 0.320521 0.112822 0.794155 0.060 Uiso 1 1 calc R . . . .
C229 C 0.2577(4) 0.2752(5) 0.76610(13) 0.0628(13) Uani 1 1 d . . . . .
H229 H 0.192159 0.320136 0.778467 0.075 Uiso 1 1 calc R . . . .
C230 C 0.2765(4) 0.3323(4) 0.73934(14) 0.0627(14) Uani 1 1 d . . . . .
H230 H 0.223489 0.416901 0.732719 0.075 Uiso 1 1 calc R . . . .
C231 C 0.3722(4) 0.2670(4) 0.72199(12) 0.0592(12) Uani 1 1 d . . . . .
H231 H 0.386330 0.307231 0.703476 0.071 Uiso 1 1 calc R . . . .
C232 C 0.4491(4) 0.1429(4) 0.73106(10) 0.0472(10) Uani 1 1 d . . . . .
H232 H 0.515238 0.098957 0.718727 0.057 Uiso 1 1 calc R . . . .
C233 C 0.9649(3) -0.3162(3) 0.80910(9) 0.0351(9) Uani 1 1 d . . . . .
H233 H 0.990457 -0.369458 0.792485 0.042 Uiso 1 1 calc R . . . .
C234 C 0.9621(4) -0.3912(4) 0.83968(10) 0.0503(11) Uani 1 1 d . . . . .
H23A H 0.930749 -0.338745 0.855895 0.075 Uiso 1 1 calc GR . . . .
H23B H 1.044451 -0.457889 0.846069 0.075 Uiso 1 1 calc GR . . . .
H23C H 0.909460 -0.425200 0.836688 0.075 Uiso 1 1 calc GR . . . .
C235 C 1.0572(3) -0.2749(3) 0.81216(8) 0.0332(9) Uani 1 1 d . . . . .
C236 C 1.0478(3) -0.2024(3) 0.83436(9) 0.0396(9) Uani 1 1 d . . . . .
H236 H 0.980983 -0.175900 0.847455 0.047 Uiso 1 1 calc R . . . .
C237 C 1.1343(4) -0.1688(4) 0.83755(10) 0.0462(10) Uani 1 1 d . . . . .
H237 H 1.126408 -0.119080 0.852747 0.055 Uiso 1 1 calc R . . . .
C238 C 1.2317(4) -0.2066(4) 0.81893(10) 0.0462(10) Uani 1 1 d . . . . .
H238 H 1.292075 -0.184793 0.821533 0.055 Uiso 1 1 calc R . . . .
C239 C 1.2414(4) -0.2760(4) 0.79653(10) 0.0460(10) Uani 1 1 d . . . . .
H239 H 1.307600 -0.300795 0.783228 0.055 Uiso 1 1 calc R . . . .
C240 C 1.1554(3) -0.3097(3) 0.79333(9) 0.0385(9) Uani 1 1 d . . . . .
H240 H 1.163417 -0.358181 0.777804 0.046 Uiso 1 1 calc R . . . .
C241 C 0.8507(3) 0.1024(3) 0.72781(8) 0.0325(8) Uani 1 1 d . . . . .
H241 H 0.873412 0.167104 0.727762 0.039 Uiso 1 1 calc R . . . .
C242 C 0.7527(4) 0.1444(4) 0.70247(9) 0.0467(10) Uani 1 1 d . . . . .
H24A H 0.725210 0.084479 0.703393 0.070 Uiso 1 1 calc GR . . . .
H24B H 0.785206 0.152162 0.682046 0.070 Uiso 1 1 calc GR . . . .
H24C H 0.684132 0.223609 0.705558 0.070 Uiso 1 1 calc GR . . . .
C243 C 0.9626(3) -0.0150(3) 0.72212(8) 0.0320(8) Uani 1 1 d . . . . .
C244 C 1.0735(3) -0.0210(4) 0.71658(9) 0.0432(10) Uani 1 1 d . . . . .
H244 H 1.081547 0.048691 0.717412 0.052 Uiso 1 1 calc R . . . .
C245 C 1.1731(4) -0.1280(4) 0.70981(10) 0.0541(12) Uani 1 1 d . . . . .
H245 H 1.248410 -0.130870 0.706011 0.065 Uiso 1 1 calc R . . . .
C246 C 1.1626(4) -0.2296(4) 0.70863(9) 0.0482(11) Uani 1 1 d . . . . .
H246 H 1.230261 -0.302311 0.703759 0.058 Uiso 1 1 calc R . . . .
C247 C 1.0539(4) -0.2253(4) 0.71451(9) 0.0453(10) Uani 1 1 d . . . . .
H247 H 1.046371 -0.295471 0.713905 0.054 Uiso 1 1 calc R . . . .
C248 C 0.9559(3) -0.1194(3) 0.72129(9) 0.0372(9) Uani 1 1 d . . . . .
H248 H 0.881426 -0.118055 0.725517 0.045 Uiso 1 1 calc R . . . .
C249 C 0.6725(3) 0.1465(3) 0.83870(8) 0.0296(8) Uani 1 1 d . . . . .
H249 H 0.738646 0.158566 0.846398 0.036 Uiso 1 1 calc R . . . .
C250 C 0.6799(4) 0.0334(3) 0.85853(9) 0.0435(10) Uani 1 1 d . . . . .
H25A H 0.615614 0.020040 0.851339 0.065 Uiso 1 1 calc GR . . . .
H25B H 0.669595 0.045652 0.880424 0.065 Uiso 1 1 calc GR . . . .
H25C H 0.759128 -0.037849 0.856538 0.065 Uiso 1 1 calc GR . . . .
C251 C 0.5511(3) 0.2565(3) 0.84380(8) 0.0298(8) Uani 1 1 d . . . . .
C252 C 0.5417(4) 0.3283(4) 0.86568(10) 0.0437(10) Uani 1 1 d . . . . .
H252 H 0.613038 0.312623 0.876605 0.052 Uiso 1 1 calc R . . . .
C253 C 0.4304(4) 0.4231(4) 0.87212(11) 0.0517(11) Uani 1 1 d . . . . .
H253 H 0.425865 0.470356 0.887637 0.062 Uiso 1 1 calc R . . . .
C254 C 0.3278(4) 0.4483(4) 0.85622(10) 0.0539(12) Uani 1 1 d . . . . .
H254 H 0.251666 0.514251 0.860274 0.065 Uiso 1 1 calc R . . . .
C255 C 0.3347(4) 0.3780(4) 0.83427(10) 0.0597(13) Uani 1 1 d . . . . .
H255 H 0.263191 0.395139 0.823145 0.072 Uiso 1 1 calc R . . . .
C256 C 0.4454(3) 0.2825(4) 0.82840(9) 0.0453(10) Uani 1 1 d . . . . .
H256 H 0.449018 0.233644 0.813421 0.054 Uiso 1 1 calc R . . . .
C257 C 0.8016(3) -0.3252(3) 0.75591(9) 0.0335(9) Uani 1 1 d . . . . .
C258 C 0.8782(3) -0.4503(3) 0.76443(10) 0.0399(9) Uani 1 1 d . . . . .
H258 H 0.890770 -0.484792 0.785844 0.048 Uiso 1 1 calc R . . . .
C259 C 0.9362(4) -0.5250(4) 0.74228(11) 0.0475(11) Uani 1 1 d . . . . .
H259 H 0.988315 -0.609998 0.748555 0.057 Uiso 1 1 calc R . . . .
C260 C 0.9187(4) -0.4765(5) 0.71116(11) 0.0535(12) Uani 1 1 d . . . . .
H260 H 0.959089 -0.528157 0.696023 0.064 Uiso 1 1 calc R . . . .
C261 C 0.8424(4) -0.3525(5) 0.70181(10) 0.0524(12) Uani 1 1 d . . . . .
H261 H 0.829673 -0.319036 0.680306 0.063 Uiso 1 1 calc R . . . .
C262 C 0.7850(4) -0.2779(4) 0.72408(9) 0.0416(10) Uani 1 1 d . . . . .
H262 H 0.733260 -0.192921 0.717659 0.050 Uiso 1 1 calc R . . . .
C263 C 0.6717(3) -0.2852(3) 0.81259(8) 0.0314(8) Uani 1 1 d . . . . .
C264 C 0.6326(3) -0.3656(3) 0.80649(9) 0.0355(9) Uani 1 1 d . . . . .
H264 H 0.650554 -0.397444 0.787362 0.043 Uiso 1 1 calc R . . . .
C265 C 0.5678(3) -0.3993(3) 0.82817(9) 0.0378(9) Uani 1 1 d . . . . .
H265 H 0.541689 -0.453884 0.823744 0.045 Uiso 1 1 calc R . . . .
C266 C 0.5413(3) -0.3540(3) 0.85594(9) 0.0406(9) Uani 1 1 d . . . . .
H266 H 0.497032 -0.377302 0.870673 0.049 Uiso 1 1 calc R . . . .
C267 C 0.5793(3) -0.2744(3) 0.86240(9) 0.0392(9) Uani 1 1 d . . . . .
H267 H 0.561121 -0.243059 0.881603 0.047 Uiso 1 1 calc R . . . .
C268 C 0.6435(3) -0.2405(3) 0.84101(8) 0.0357(9) Uani 1 1 d . . . . .
H268 H 0.669083 -0.185738 0.845670 0.043 Uiso 1 1 calc R . . . .
C269 C 0.8712(3) 0.1992(3) 0.80040(8) 0.0305(8) Uani 1 1 d . . . . .
C270 C 0.9930(3) 0.1181(3) 0.79763(10) 0.0435(10) Uani 1 1 d . . . . .
H270 H 1.016333 0.055770 0.785054 0.052 Uiso 1 1 calc R . . . .
C271 C 1.0814(4) 0.1280(4) 0.81330(13) 0.0630(13) Uani 1 1 d . . . . .
H271 H 1.164757 0.071992 0.811370 0.076 Uiso 1 1 calc R . . . .
C272 C 1.0494(4) 0.2171(5) 0.83136(12) 0.0614(13) Uani 1 1 d . . . . .
H272 H 1.110358 0.223097 0.841883 0.074 Uiso 1 1 calc R . . . .
C273 C 0.9282(4) 0.2989(4) 0.83439(10) 0.0515(12) Uani 1 1 d . . . . .
H273 H 0.905530 0.361279 0.846918 0.062 Uiso 1 1 calc R . . . .
C274 C 0.8404(4) 0.2890(3) 0.81902(9) 0.0390(9) Uani 1 1 d . . . . .
H274 H 0.757194 0.344812 0.821242 0.047 Uiso 1 1 calc R . . . .
C275 C 0.6565(3) 0.3335(3) 0.76189(8) 0.0275(8) Uani 1 1 d . . . . .
C276 C 0.7012(3) 0.4072(3) 0.74763(8) 0.0327(8) Uani 1 1 d . . . . .
H276 H 0.785690 0.379215 0.749485 0.039 Uiso 1 1 calc R . . . .
C277 C 0.6243(3) 0.5215(3) 0.73066(8) 0.0357(9) Uani 1 1 d . . . . .
H277 H 0.656498 0.570587 0.720966 0.043 Uiso 1 1 calc R . . . .
C278 C 0.5018(3) 0.5632(3) 0.72796(9) 0.0415(10) Uani 1 1 d . . . . .
H278 H 0.449125 0.641119 0.716408 0.050 Uiso 1 1 calc R . . . .
C279 C 0.4561(4) 0.4918(4) 0.74199(10) 0.0511(11) Uani 1 1 d . . . . .
H279 H 0.371395 0.520735 0.740263 0.061 Uiso 1 1 calc R . . . .
C280 C 0.5331(3) 0.3772(3) 0.75875(10) 0.0437(10) Uani 1 1 d . . . . .
H280 H 0.500301 0.328224 0.768179 0.052 Uiso 1 1 calc R . . . .
Li9 Li 0.6585(6) 0.0500(6) 0.77312(17) 0.0498(18) Uani 1 1 d . . . . .
Li10 Li 0.8662(8) -0.0657(7) 0.7913(2) 0.078(3) Uani 1 1 d . . . . .


_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 N1 1.594(3) . ?
P1 N2 1.597(3) . ?
P1 C33 1.819(4) . ?
P1 C39 1.837(4) . ?
P2 N3 1.595(3) . ?
P2 N4 1.597(3) . ?
P2 C45 1.814(4) . ?
P2 C51 1.821(3) . ?
N1 C1 1.474(4) . ?
N1 Li1 1.933(7) . ?
N2 C9 1.468(4) . ?
N2 Li2 1.953(7) . ?
N3 C17 1.481(4) . ?
N3 Li1 2.159(7) . ?
N3 Li2 2.142(7) . ?
N4 C25 1.471(4) . ?
N4 Li1 2.139(7) . ?
N4 Li2 2.113(7) . ?
C1 C2 1.534(5) . ?
C1 C3 1.516(5) . ?
C3 C4 1.388(5) . ?
C3 C8 1.381(5) . ?
C3 Li1 2.709(7) . ?
C4 C5 1.385(5) . ?
C4 Li1 2.679(7) . ?
C5 C6 1.375(6) . ?
C6 C7 1.364(6) . ?
C7 C8 1.379(6) . ?
C9 C10 1.538(5) . ?
C9 C11 1.523(5) . ?
C11 C12 1.380(5) . ?
C11 C16 1.381(5) . ?
C11 Li2 2.677(7) . ?
C12 C13 1.385(5) . ?
C12 Li2 2.608(7) . ?
C13 C14 1.372(6) . ?
C14 C15 1.359(7) . ?
C15 C16 1.388(6) . ?
C17 C18 1.517(5) . ?
C17 C19 1.511(5) . ?
C19 C20 1.386(5) . ?
C19 C24 1.378(5) . ?
C20 C21 1.388(6) . ?
C21 C22 1.369(6) . ?
C22 C23 1.362(6) . ?
C23 C24 1.380(5) . ?
C25 C26 1.536(5) . ?
C25 C27 1.521(5) . ?
C27 C28 1.369(5) . ?
C27 C32 1.381(5) . ?
C28 C29 1.387(5) . ?
C29 C30 1.380(5) . ?
C30 C31 1.373(5) . ?
C31 C32 1.382(5) . ?
C33 C34 1.391(5) . ?
C33 C38 1.396(5) . ?
C34 C35 1.388(5) . ?
C35 C36 1.375(5) . ?
C36 C37 1.378(5) . ?
C37 C38 1.389(5) . ?
C39 C40 1.393(5) . ?
C39 C44 1.396(5) . ?
C40 C41 1.387(5) . ?
C41 C42 1.380(6) . ?
C42 C43 1.379(6) . ?
C43 C44 1.386(5) . ?
C45 C46 1.387(5) . ?
C45 C50 1.400(5) . ?
C46 C47 1.380(5) . ?
C47 C48 1.367(6) . ?
C48 C49 1.386(5) . ?
C49 C50 1.382(5) . ?
C51 C52 1.383(5) . ?
C51 C56 1.394(5) . ?
C52 C53 1.391(5) . ?
C53 C54 1.378(5) . ?
C54 C55 1.381(5) . ?
C55 C56 1.388(5) . ?
P3 N5 1.597(3) . ?
P3 N6 1.592(3) . ?
P3 C89 1.828(4) . ?
P3 C95 1.829(4) . ?
P4 N7 1.605(3) . ?
P4 N8 1.598(3) . ?
P4 C101 1.813(4) . ?
P4 C107 1.822(3) . ?
N5 C57 1.476(4) . ?
N5 Li3 1.929(7) . ?
N6 C65 1.480(4) . ?
N6 Li4 1.952(7) . ?
N7 C73 1.472(4) . ?
N7 Li3 2.080(7) . ?
N7 Li4 2.194(7) . ?
N8 C81 1.462(4) . ?
N8 Li3 2.295(7) . ?
N8 Li4 2.086(7) . ?
C57 C58 1.534(5) . ?
C57 C59 1.513(5) . ?
C59 C60 1.386(5) . ?
C59 C64 1.390(5) . ?
C59 Li3 2.635(7) . ?
C60 C61 1.388(5) . ?
C61 C62 1.371(6) . ?
C62 C63 1.367(6) . ?
C63 C64 1.384(5) . ?
C65 C66 1.532(5) . ?
C65 C67 1.513(5) . ?
C67 C68 1.380(6) . ?
C67 C72 1.380(6) . ?
C67 Li4 2.725(7) . ?
C68 C69 1.394(8) . ?
C69 C70 1.385(9) . ?
C70 C71 1.351(9) . ?
C71 C72 1.390(6) . ?
C72 Li4 2.751(8) . ?
C73 C74 1.525(5) . ?
C73 C75 1.518(5) . ?
C75 C76 1.376(5) . ?
C75 C80 1.388(5) . ?
C76 C77 1.382(5) . ?
C77 C78 1.380(6) . ?
C78 C79 1.374(6) . ?
C79 C80 1.386(5) . ?
C81 C82 1.525(5) . ?
C81 C83 1.511(5) . ?
C83 C84 1.364(6) . ?
C83 C88 1.392(6) . ?
C84 C85 1.422(7) . ?
C85 C86 1.360(7) . ?
C86 C87 1.362(8) . ?
C87 C88 1.377(6) . ?
C89 C90 1.389(5) . ?
C89 C94 1.389(5) . ?
C90 C91 1.371(5) . ?
C91 C92 1.388(5) . ?
C92 C93 1.370(5) . ?
C93 C94 1.388(5) . ?
C95 C96 1.394(5) . ?
C95 C100 1.394(5) . ?
C96 C97 1.385(5) . ?
C97 C98 1.374(5) . ?
C98 C99 1.384(5) . ?
C99 C100 1.386(5) . ?
C101 C102 1.398(5) . ?
C101 C106 1.388(5) . ?
C102 C103 1.391(5) . ?
C103 C104 1.376(6) . ?
C104 C105 1.376(6) . ?
C105 C106 1.386(5) . ?
C107 C108 1.392(5) . ?
C107 C112 1.384(5) . ?
C108 C109 1.387(5) . ?
C109 C110 1.380(5) . ?
C110 C111 1.372(6) . ?
C111 C112 1.389(5) . ?
P5 N9 1.589(3) . ?
P5 N10 1.599(3) . ?
P5 C145 1.827(4) . ?
P5 C151 1.839(4) . ?
P6 N11 1.596(3) . ?
P6 N12 1.593(3) . ?
P6 C157 1.820(3) . ?
P6 C163 1.808(3) . ?
N9 C113 1.480(4) . ?
N9 Li5 1.937(7) . ?
N10 C121 1.477(4) . ?
N10 Li6 1.940(7) . ?
N11 C129 1.480(4) . ?
N11 Li5 2.141(7) . ?
N11 Li6 2.125(7) . ?
N12 C137 1.473(4) . ?
N12 Li5 2.161(7) . ?
N12 Li6 2.143(7) . ?
C113 C114 1.518(5) . ?
C113 C115 1.522(5) . ?
C115 C116 1.385(5) . ?
C115 C120 1.380(5) . ?
C115 Li5 2.695(7) . ?
C116 C117 1.379(6) . ?
C116 Li5 2.701(7) . ?
C117 C118 1.368(6) . ?
C118 C119 1.368(7) . ?
C119 C120 1.379(6) . ?
C121 C122 1.529(5) . ?
C121 C123 1.519(5) . ?
C123 C124 1.385(5) . ?
C123 C128 1.378(6) . ?
C123 Li6 2.686(7) . ?
C124 C125 1.400(5) . ?
C124 Li6 2.622(7) . ?
C125 C126 1.361(6) . ?
C126 C127 1.380(7) . ?
C127 C128 1.382(6) . ?
C129 C130 1.525(5) . ?
C129 C131 1.516(5) . ?
C131 C132 1.376(5) . ?
C131 C136 1.387(5) . ?
C132 C133 1.386(5) . ?
C133 C134 1.377(5) . ?
C134 C135 1.373(6) . ?
C135 C136 1.390(5) . ?
C137 C138 1.513(5) . ?
C137 C139 1.523(5) . ?
C139 C140 1.385(5) . ?
C139 C144 1.384(5) . ?
C140 C141 1.400(6) . ?
C141 C142 1.378(6) . ?
C142 C143 1.352(6) . ?
C143 C144 1.380(5) . ?
C145 C146 1.393(5) . ?
C145 C150 1.393(5) . ?
C146 C147 1.381(5) . ?
C147 C148 1.379(5) . ?
C148 C149 1.375(5) . ?
C149 C150 1.383(5) . ?
C151 C152 1.387(5) . ?
C151 C156 1.398(5) . ?
C152 C153 1.384(5) . ?
C153 C154 1.367(6) . ?
C154 C155 1.371(6) . ?
C155 C156 1.390(5) . ?
C157 C158 1.391(5) . ?
C157 C162 1.389(5) . ?
C158 C159 1.387(5) . ?
C159 C160 1.371(5) . ?
C160 C161 1.373(6) . ?
C161 C162 1.389(5) . ?
C163 C164 1.403(5) . ?
C163 C168 1.392(5) . ?
C164 C165 1.382(5) . ?
C165 C166 1.385(5) . ?
C166 C167 1.374(5) . ?
C167 C168 1.390(5) . ?
P7 N13 1.602(3) . ?
P7 N14 1.591(3) . ?
P7 C201 1.830(4) . ?
P7 C207 1.827(4) . ?
P8 N15 1.603(3) . ?
P8 N16 1.604(3) . ?
P8 C213 1.816(4) . ?
P8 C219 1.820(4) . ?
N13 C169 1.477(4) . ?
N13 Li7 1.931(7) . ?
N14 C177 1.471(4) . ?
N14 Li8 1.939(7) . ?
N15 C185 1.483(4) . ?
N15 Li7 2.089(7) . ?
N15 Li8 2.196(7) . ?
N16 C193 1.464(4) . ?
N16 Li7 2.253(7) . ?
N16 Li8 2.104(7) . ?
C169 C170 1.526(5) . ?
C169 C171 1.525(5) . ?
C171 C172 1.377(5) . ?
C171 C176 1.390(5) . ?
C171 Li7 2.632(7) . ?
C172 C173 1.383(5) . ?
C173 C174 1.367(6) . ?
C174 C175 1.356(6) . ?
C175 C176 1.391(6) . ?
C177 C178 1.531(5) . ?
C177 C179 1.503(5) . ?
C179 C180 1.383(6) . ?
C179 C184 1.383(6) . ?
C179 Li8 2.705(7) . ?
C180 C181 1.378(6) . ?
C180 Li8 2.750(8) . ?
C181 C182 1.334(9) . ?
C182 C183 1.379(9) . ?
C183 C184 1.411(8) . ?
C185 C186 1.525(5) . ?
C185 C187 1.514(5) . ?
C187 C188 1.381(5) . ?
C187 C192 1.381(5) . ?
C188 C189 1.377(5) . ?
C189 C190 1.370(6) . ?
C190 C191 1.389(6) . ?
C191 C192 1.389(5) . ?
C193 C194 1.516(5) . ?
C193 C195 1.515(5) . ?
C195 C196 1.364(6) . ?
C195 C200 1.390(6) . ?
C196 C197 1.438(7) . ?
C197 C198 1.361(9) . ?
C198 C199 1.350(8) . ?
C199 C200 1.358(7) . ?
C201 C202 1.381(5) . ?
C201 C206 1.391(5) . ?
C202 C203 1.392(5) . ?
C203 C204 1.378(5) . ?
C204 C205 1.382(5) . ?
C205 C206 1.381(5) . ?
C207 C208 1.396(5) . ?
C207 C212 1.390(5) . ?
C208 C209 1.388(5) . ?
C209 C210 1.374(5) . ?
C210 C211 1.378(5) . ?
C211 C212 1.387(5) . ?
C213 C214 1.398(5) . ?
C213 C218 1.391(5) . ?
C214 C215 1.379(5) . ?
C215 C216 1.381(6) . ?
C216 C217 1.367(6) . ?
C217 C218 1.398(5) . ?
C219 C220 1.381(5) . ?
C219 C224 1.390(5) . ?
C220 C221 1.387(5) . ?
C221 C222 1.382(5) . ?
C222 C223 1.376(5) . ?
C223 C224 1.383(5) . ?
P9 N17 1.590(3) . ?
P9 N18 1.599(3) . ?
P9 C257 1.826(4) . ?
P9 C263 1.820(4) . ?
P10 N19 1.607(3) . ?
P10 N20 1.591(3) . ?
P10 C269 1.811(4) . ?
P10 C275 1.816(3) . ?
N17 C225 1.481(4) . ?
N17 Li9 1.932(7) . ?
N18 C233 1.475(4) . ?
N18 Li10 1.933(8) . ?
N19 C241 1.479(4) . ?
N19 Li9 2.168(7) . ?
N19 Li10 1.990(8) . ?
N20 C249 1.462(4) . ?
N20 Li9 2.014(7) . ?
N20 Li10 2.505(11) . ?
C225 C226 1.523(5) . ?
C225 C227 1.515(5) . ?
C227 C228 1.381(5) . ?
C227 C232 1.383(5) . ?
C228 C229 1.383(6) . ?
C229 C230 1.358(7) . ?
C230 C231 1.367(7) . ?
C231 C232 1.387(6) . ?
C233 C234 1.529(5) . ?
C233 C235 1.518(5) . ?
C233 Li10 2.783(8) . ?
C235 C236 1.394(5) . ?
C235 C240 1.386(5) . ?
C235 Li10 2.615(9) . ?
C236 C237 1.380(5) . ?
C236 Li10 2.677(8) . ?
C237 C238 1.373(6) . ?
C238 C239 1.372(6) . ?
C239 C240 1.374(5) . ?
C241 C242 1.514(5) . ?
C241 C243 1.518(5) . ?
C243 C244 1.387(5) . ?
C243 C248 1.383(5) . ?
C244 C245 1.392(6) . ?
C245 C246 1.374(6) . ?
C246 C247 1.373(6) . ?
C247 C248 1.376(5) . ?
C249 C250 1.529(5) . ?
C249 C251 1.525(5) . ?
C251 C252 1.377(5) . ?
C251 C256 1.379(5) . ?
C252 C253 1.387(6) . ?
C253 C254 1.360(6) . ?
C254 C255 1.374(6) . ?
C255 C256 1.380(6) . ?
C257 C258 1.393(5) . ?
C257 C262 1.401(5) . ?
C258 C259 1.382(5) . ?
C259 C260 1.375(6) . ?
C260 C261 1.387(6) . ?
C261 C262 1.383(5) . ?
C263 C264 1.399(5) . ?
C263 C268 1.398(5) . ?
C264 C265 1.392(5) . ?
C265 C266 1.374(5) . ?
C266 C267 1.386(5) . ?
C267 C268 1.380(5) . ?
C269 C270 1.386(5) . ?
C269 C274 1.389(5) . ?
C270 C271 1.395(6) . ?
C271 C272 1.363(7) . ?
C272 C273 1.384(6) . ?
C273 C274 1.382(5) . ?
C275 C276 1.389(5) . ?
C275 C280 1.383(5) . ?
C276 C277 1.392(5) . ?
C277 C278 1.375(5) . ?
C278 C279 1.370(5) . ?
C279 C280 1.392(5) . ?

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
N1 P1 N2 108.52(14) . . ?
N1 P1 C33 109.80(15) . . ?
N1 P1 C39 112.27(16) . . ?
N2 P1 C33 112.44(16) . . ?
N2 P1 C39 109.66(16) . . ?
C33 P1 C39 104.16(16) . . ?
N3 P2 N4 99.73(14) . . ?
N3 P2 C45 113.81(16) . . ?
N3 P2 C51 113.49(15) . . ?
N4 P2 C45 113.10(16) . . ?
N4 P2 C51 114.76(16) . . ?
C45 P2 C51 102.53(15) . . ?
P1 N1 Li1 121.9(2) . . ?
C1 N1 P1 123.4(2) . . ?
C1 N1 Li1 110.8(3) . . ?
P1 N2 Li2 123.5(2) . . ?
C9 N2 P1 122.2(2) . . ?
C9 N2 Li2 109.9(3) . . ?
P2 N3 Li1 86.6(2) . . ?
P2 N3 Li2 86.7(2) . . ?
C17 N3 P2 120.4(2) . . ?
C17 N3 Li1 141.1(3) . . ?
C17 N3 Li2 134.6(3) . . ?
Li2 N3 Li1 68.1(2) . . ?
P2 N4 Li1 87.2(2) . . ?
P2 N4 Li2 87.7(2) . . ?
C25 N4 P2 122.2(2) . . ?
C25 N4 Li1 134.0(3) . . ?
C25 N4 Li2 138.0(3) . . ?
Li2 N4 Li1 69.0(3) . . ?
N1 C1 C2 114.8(3) . . ?
N1 C1 C3 108.8(3) . . ?
C3 C1 C2 108.4(3) . . ?
C1 C3 Li1 78.0(2) . . ?
C4 C3 C1 120.9(3) . . ?
C4 C3 Li1 73.9(2) . . ?
C8 C3 C1 121.6(3) . . ?
C8 C3 C4 117.5(4) . . ?
C8 C3 Li1 120.7(3) . . ?
C3 C4 Li1 76.3(2) . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 Li1 120.1(3) . . ?
C6 C5 C4 120.2(4) . . ?
C7 C6 C5 119.3(4) . . ?
C6 C7 C8 120.7(4) . . ?
C7 C8 C3 121.2(4) . . ?
N2 C9 C10 113.3(3) . . ?
N2 C9 C11 109.3(3) . . ?
C11 C9 C10 108.2(3) . . ?
C9 C11 Li2 78.9(2) . . ?
C12 C11 C9 121.2(3) . . ?
C12 C11 C16 117.6(4) . . ?
C12 C11 Li2 72.1(3) . . ?
C16 C11 C9 121.2(4) . . ?
C16 C11 Li2 121.7(3) . . ?
C11 C12 C13 121.6(4) . . ?
C11 C12 Li2 77.7(3) . . ?
C13 C12 Li2 119.9(3) . . ?
C14 C13 C12 119.4(4) . . ?
C15 C14 C13 120.3(4) . . ?
C14 C15 C16 120.0(4) . . ?
C11 C16 C15 121.1(4) . . ?
N3 C17 C18 110.4(3) . . ?
N3 C17 C19 111.3(3) . . ?
C19 C17 C18 110.3(3) . . ?
C20 C19 C17 121.6(3) . . ?
C24 C19 C17 120.6(3) . . ?
C24 C19 C20 117.8(3) . . ?
C19 C20 C21 121.0(4) . . ?
C22 C21 C20 119.8(4) . . ?
C23 C22 C21 119.7(4) . . ?
C22 C23 C24 120.6(4) . . ?
C19 C24 C23 120.9(4) . . ?
N4 C25 C26 110.1(3) . . ?
N4 C25 C27 110.5(3) . . ?
C27 C25 C26 109.9(3) . . ?
C28 C27 C25 120.6(3) . . ?
C28 C27 C32 117.8(3) . . ?
C32 C27 C25 121.5(3) . . ?
C27 C28 C29 121.5(3) . . ?
C30 C29 C28 119.9(4) . . ?
C31 C30 C29 119.3(4) . . ?
C30 C31 C32 120.0(4) . . ?
C27 C32 C31 121.5(4) . . ?
C34 C33 P1 118.6(3) . . ?
C34 C33 C38 117.3(3) . . ?
C38 C33 P1 124.0(3) . . ?
C35 C34 C33 121.4(3) . . ?
C36 C35 C34 120.4(4) . . ?
C35 C36 C37 119.5(4) . . ?
C36 C37 C38 120.3(4) . . ?
C37 C38 C33 121.2(3) . . ?
C40 C39 P1 118.9(3) . . ?
C40 C39 C44 118.5(3) . . ?
C44 C39 P1 122.2(3) . . ?
C41 C40 C39 120.3(4) . . ?
C42 C41 C40 120.5(4) . . ?
C43 C42 C41 119.9(4) . . ?
C42 C43 C44 120.0(4) . . ?
C43 C44 C39 120.8(4) . . ?
C46 C45 P2 119.6(3) . . ?
C46 C45 C50 118.5(3) . . ?
C50 C45 P2 121.5(3) . . ?
C47 C46 C45 120.7(4) . . ?
C48 C47 C46 120.4(4) . . ?
C47 C48 C49 120.1(4) . . ?
C50 C49 C48 119.9(4) . . ?
C49 C50 C45 120.3(3) . . ?
C52 C51 P2 121.5(3) . . ?
C52 C51 C56 118.7(3) . . ?
C56 C51 P2 119.7(3) . . ?
C51 C52 C53 120.9(3) . . ?
C54 C53 C52 119.8(3) . . ?
C53 C54 C55 120.0(3) . . ?
C54 C55 C56 120.2(3) . . ?
C55 C56 C51 120.4(3) . . ?
N1 Li1 N3 131.8(3) . . ?
N1 Li1 N4 127.0(3) . . ?
N1 Li1 C3 60.45(19) . . ?
N1 Li1 C4 77.3(2) . . ?
N3 Li1 C3 131.0(3) . . ?
N3 Li1 C4 139.1(3) . . ?
N4 Li1 N3 69.2(2) . . ?
N4 Li1 C3 150.2(3) . . ?
N4 Li1 C4 120.4(3) . . ?
C4 Li1 C3 29.86(13) . . ?
N2 Li2 N3 127.5(3) . . ?
N2 Li2 N4 127.8(3) . . ?
N2 Li2 C11 61.26(19) . . ?
N2 Li2 C12 80.1(2) . . ?
N3 Li2 C11 147.7(3) . . ?
N3 Li2 C12 117.6(3) . . ?
N4 Li2 N3 70.0(2) . . ?
N4 Li2 C11 133.5(3) . . ?
N4 Li2 C12 141.2(3) . . ?
C12 Li2 C11 30.23(13) . . ?
N5 P3 C89 113.88(16) . . ?
N5 P3 C95 108.53(15) . . ?
N6 P3 N5 108.70(15) . . ?
N6 P3 C89 109.17(16) . . ?
N6 P3 C95 113.53(16) . . ?
C89 P3 C95 103.07(16) . . ?
N7 P4 C101 113.80(16) . . ?
N7 P4 C107 112.92(15) . . ?
N8 P4 N7 100.04(14) . . ?
N8 P4 C101 112.60(16) . . ?
N8 P4 C107 115.71(16) . . ?
C101 P4 C107 102.33(16) . . ?
P3 N5 Li3 125.0(3) . . ?
C57 N5 P3 121.6(2) . . ?
C57 N5 Li3 109.7(3) . . ?
P3 N6 Li4 119.4(2) . . ?
C65 N6 P3 122.0(2) . . ?
C65 N6 Li4 111.0(3) . . ?
P4 N7 Li3 90.7(2) . . ?
P4 N7 Li4 86.2(2) . . ?
C73 N7 P4 121.4(2) . . ?
C73 N7 Li3 137.3(3) . . ?
C73 N7 Li4 134.5(3) . . ?
Li3 N7 Li4 68.1(3) . . ?
P4 N8 Li3 83.4(2) . . ?
P4 N8 Li4 90.2(2) . . ?
C81 N8 P4 124.3(2) . . ?
C81 N8 Li3 122.6(3) . . ?
C81 N8 Li4 143.9(3) . . ?
Li4 N8 Li3 66.1(3) . . ?
N5 C57 C58 112.9(3) . . ?
N5 C57 C59 108.6(3) . . ?
C59 C57 C58 111.4(3) . . ?
C57 C59 Li3 79.8(2) . . ?
C60 C59 C57 122.1(3) . . ?
C60 C59 C64 117.4(3) . . ?
C60 C59 Li3 81.7(3) . . ?
C64 C59 C57 120.5(3) . . ?
C64 C59 Li3 109.4(3) . . ?
C59 C60 C61 121.3(4) . . ?
C62 C61 C60 120.3(4) . . ?
C63 C62 C61 119.1(4) . . ?
C62 C63 C64 121.0(4) . . ?
C63 C64 C59 120.8(4) . . ?
N6 C65 C66 113.5(3) . . ?
N6 C65 C67 108.5(3) . . ?
C67 C65 C66 109.1(3) . . ?
C65 C67 Li4 78.5(2) . . ?
C68 C67 C65 121.8(4) . . ?
C68 C67 C72 118.3(4) . . ?
C68 C67 Li4 116.6(3) . . ?
C72 C67 C65 120.0(4) . . ?
C72 C67 Li4 76.4(3) . . ?
C67 C68 C69 120.8(6) . . ?
C70 C69 C68 119.6(6) . . ?
C71 C70 C69 119.8(5) . . ?
C70 C71 C72 120.6(6) . . ?
C67 C72 C71 120.8(5) . . ?
C67 C72 Li4 74.4(3) . . ?
C71 C72 Li4 118.7(3) . . ?
N7 C73 C74 111.7(3) . . ?
N7 C73 C75 110.4(3) . . ?
C75 C73 C74 109.6(3) . . ?
C76 C75 C73 121.1(3) . . ?
C76 C75 C80 118.0(3) . . ?
C80 C75 C73 120.8(3) . . ?
C75 C76 C77 121.4(4) . . ?
C78 C77 C76 120.1(4) . . ?
C79 C78 C77 119.3(4) . . ?
C78 C79 C80 120.3(4) . . ?
C79 C80 C75 120.8(4) . . ?
N8 C81 C82 108.9(3) . . ?
N8 C81 C83 115.8(3) . . ?
C83 C81 C82 108.4(3) . . ?
C84 C83 C81 121.9(4) . . ?
C84 C83 C88 117.8(4) . . ?
C88 C83 C81 120.1(4) . . ?
C83 C84 C85 120.8(5) . . ?
C86 C85 C84 117.9(5) . . ?
C85 C86 C87 123.0(5) . . ?
C86 C87 C88 117.6(5) . . ?
C87 C88 C83 122.6(5) . . ?
C90 C89 P3 118.4(3) . . ?
C90 C89 C94 117.4(3) . . ?
C94 C89 P3 123.9(3) . . ?
C91 C90 C89 122.1(3) . . ?
C90 C91 C92 119.4(4) . . ?
C93 C92 C91 120.0(4) . . ?
C92 C93 C94 120.0(3) . . ?
C93 C94 C89 121.1(3) . . ?
C96 C95 P3 121.1(3) . . ?
C96 C95 C100 118.6(3) . . ?
C100 C95 P3 120.0(3) . . ?
C97 C96 C95 120.9(3) . . ?
C98 C97 C96 119.8(3) . . ?
C97 C98 C99 120.4(3) . . ?
C98 C99 C100 120.0(4) . . ?
C99 C100 C95 120.4(3) . . ?
C102 C101 P4 120.1(3) . . ?
C106 C101 P4 121.1(3) . . ?
C106 C101 C102 118.7(3) . . ?
C103 C102 C101 119.8(4) . . ?
C104 C103 C102 120.3(4) . . ?
C105 C104 C103 120.6(4) . . ?
C104 C105 C106 119.4(4) . . ?
C105 C106 C101 121.2(4) . . ?
C108 C107 P4 120.7(3) . . ?
C112 C107 P4 120.5(3) . . ?
C112 C107 C108 118.7(3) . . ?
C109 C108 C107 120.6(3) . . ?
C110 C109 C108 119.9(4) . . ?
C111 C110 C109 120.0(4) . . ?
C110 C111 C112 120.3(4) . . ?
C107 C112 C111 120.5(4) . . ?
N5 Li3 N7 136.3(4) . . ?
N5 Li3 N8 117.8(4) . . ?
N5 Li3 C59 62.0(2) . . ?
N7 Li3 N8 68.0(2) . . ?
N7 Li3 C59 137.4(4) . . ?
N8 Li3 C59 147.3(3) . . ?
N6 Li4 N7 129.7(3) . . ?
N6 Li4 N8 133.4(4) . . ?
N6 Li4 C67 59.9(2) . . ?
N6 Li4 C72 75.4(2) . . ?
N7 Li4 C67 148.8(3) . . ?
N7 Li4 C72 119.6(3) . . ?
N8 Li4 N7 69.9(2) . . ?
N8 Li4 C67 128.8(3) . . ?
N8 Li4 C72 137.6(3) . . ?
C67 Li4 C72 29.19(14) . . ?
N9 P5 N10 108.30(15) . . ?
N9 P5 C145 109.96(16) . . ?
N9 P5 C151 112.67(16) . . ?
N10 P5 C145 112.89(15) . . ?
N10 P5 C151 109.45(16) . . ?
C145 P5 C151 103.61(16) . . ?
N11 P6 C157 113.43(16) . . ?
N11 P6 C163 114.81(15) . . ?
N12 P6 N11 99.50(15) . . ?
N12 P6 C157 113.65(15) . . ?
N12 P6 C163 113.44(16) . . ?
C163 P6 C157 102.58(16) . . ?
P5 N9 Li5 122.4(2) . . ?
C113 N9 P5 123.1(2) . . ?
C113 N9 Li5 110.4(3) . . ?
P5 N10 Li6 123.2(2) . . ?
C121 N10 P5 122.3(2) . . ?
C121 N10 Li6 110.6(3) . . ?
P6 N11 Li5 87.6(2) . . ?
P6 N11 Li6 87.9(2) . . ?
C129 N11 P6 121.7(2) . . ?
C129 N11 Li5 133.7(3) . . ?
C129 N11 Li6 138.8(3) . . ?
Li6 N11 Li5 68.4(3) . . ?
P6 N12 Li5 87.0(2) . . ?
P6 N12 Li6 87.4(2) . . ?
C137 N12 P6 120.2(2) . . ?
C137 N12 Li5 141.2(3) . . ?
C137 N12 Li6 134.3(3) . . ?
Li6 N12 Li5 67.8(2) . . ?
N9 C113 C114 115.1(3) . . ?
N9 C113 C115 108.2(3) . . ?
C114 C113 C115 108.7(3) . . ?
C113 C115 Li5 78.5(2) . . ?
C116 C115 C113 121.1(3) . . ?
C116 C115 Li5 75.4(3) . . ?
C120 C115 C113 121.3(3) . . ?
C120 C115 C116 117.5(4) . . ?
C120 C115 Li5 118.5(3) . . ?
C115 C116 Li5 74.9(3) . . ?
C117 C116 C115 120.9(4) . . ?
C117 C116 Li5 120.3(3) . . ?
C118 C117 C116 120.5(4) . . ?
C119 C118 C117 119.6(4) . . ?
C118 C119 C120 119.9(4) . . ?
C119 C120 C115 121.6(4) . . ?
N10 C121 C122 113.1(3) . . ?
N10 C121 C123 108.9(3) . . ?
C123 C121 C122 108.9(3) . . ?
C121 C123 Li6 79.0(2) . . ?
C124 C123 C121 120.9(3) . . ?
C124 C123 Li6 72.3(3) . . ?
C128 C123 C121 121.2(4) . . ?
C128 C123 C124 117.8(4) . . ?
C128 C123 Li6 121.7(3) . . ?
C123 C124 C125 120.9(4) . . ?
C123 C124 Li6 77.5(3) . . ?
C125 C124 Li6 120.1(3) . . ?
C126 C125 C124 119.9(4) . . ?
C125 C126 C127 120.1(4) . . ?
C126 C127 C128 119.7(4) . . ?
C123 C128 C127 121.7(4) . . ?
N11 C129 C130 110.2(3) . . ?
N11 C129 C131 110.5(3) . . ?
C131 C129 C130 110.1(3) . . ?
C132 C131 C129 120.2(3) . . ?
C132 C131 C136 118.2(3) . . ?
C136 C131 C129 121.5(3) . . ?
C131 C132 C133 121.3(3) . . ?
C134 C133 C132 120.0(4) . . ?
C135 C134 C133 119.6(4) . . ?
C134 C135 C136 120.2(4) . . ?
C131 C136 C135 120.7(4) . . ?
N12 C137 C138 111.3(3) . . ?
N12 C137 C139 111.4(3) . . ?
C138 C137 C139 109.7(3) . . ?
C140 C139 C137 121.5(3) . . ?
C144 C139 C137 119.9(3) . . ?
C144 C139 C140 118.7(3) . . ?
C139 C140 C141 120.2(4) . . ?
C142 C141 C140 119.5(4) . . ?
C143 C142 C141 120.3(4) . . ?
C142 C143 C144 120.8(4) . . ?
C143 C144 C139 120.6(4) . . ?
C146 C145 P5 117.9(3) . . ?
C150 C145 P5 124.3(3) . . ?
C150 C145 C146 117.7(3) . . ?
C147 C146 C145 121.0(3) . . ?
C148 C147 C146 120.3(4) . . ?
C149 C148 C147 119.8(3) . . ?
C148 C149 C150 120.1(3) . . ?
C149 C150 C145 121.2(3) . . ?
C152 C151 P5 122.7(3) . . ?
C152 C151 C156 118.1(3) . . ?
C156 C151 P5 118.8(3) . . ?
C153 C152 C151 121.0(4) . . ?
C154 C153 C152 120.5(4) . . ?
C153 C154 C155 119.5(4) . . ?
C154 C155 C156 120.9(4) . . ?
C155 C156 C151 119.9(4) . . ?
C158 C157 P6 121.4(3) . . ?
C162 C157 P6 119.6(3) . . ?
C162 C157 C158 118.7(3) . . ?
C159 C158 C157 120.9(4) . . ?
C160 C159 C158 119.3(4) . . ?
C159 C160 C161 121.0(4) . . ?
C160 C161 C162 119.8(4) . . ?
C157 C162 C161 120.3(4) . . ?
C164 C163 P6 121.4(3) . . ?
C168 C163 P6 120.5(3) . . ?
C168 C163 C164 118.0(3) . . ?
C165 C164 C163 121.2(3) . . ?
C164 C165 C166 119.5(4) . . ?
C167 C166 C165 120.5(3) . . ?
C166 C167 C168 120.1(3) . . ?
C167 C168 C163 120.8(3) . . ?
N9 Li5 N11 126.6(3) . . ?
N9 Li5 N12 132.1(3) . . ?
N9 Li5 C115 60.8(2) . . ?
N9 Li5 C116 77.2(2) . . ?
N11 Li5 N12 68.9(2) . . ?
N11 Li5 C115 149.9(3) . . ?
N11 Li5 C116 120.2(3) . . ?
N12 Li5 C115 131.5(3) . . ?
N12 Li5 C116 139.6(3) . . ?
C115 Li5 C116 29.75(13) . . ?
N10 Li6 N11 128.2(3) . . ?
N10 Li6 N12 129.0(3) . . ?
N10 Li6 C123 61.1(2) . . ?
N10 Li6 C124 79.8(2) . . ?
N11 Li6 N12 69.6(2) . . ?
N11 Li6 C123 133.2(3) . . ?
N11 Li6 C124 140.8(3) . . ?
N12 Li6 C123 147.3(3) . . ?
N12 Li6 C124 117.1(3) . . ?
C124 Li6 C123 30.22(13) . . ?
N13 P7 C201 113.63(16) . . ?
N13 P7 C207 108.93(16) . . ?
N14 P7 N13 108.40(15) . . ?
N14 P7 C201 108.61(16) . . ?
N14 P7 C207 113.95(16) . . ?
C207 P7 C201 103.39(16) . . ?
N15 P8 N16 99.57(15) . . ?
N15 P8 C213 113.90(16) . . ?
N15 P8 C219 113.45(16) . . ?
N16 P8 C213 112.71(16) . . ?
N16 P8 C219 115.87(16) . . ?
C213 P8 C219 101.97(16) . . ?
P7 N13 Li7 125.3(3) . . ?
C169 N13 P7 121.2(2) . . ?
C169 N13 Li7 110.2(3) . . ?
P7 N14 Li8 119.6(3) . . ?
C177 N14 P7 122.1(2) . . ?
C177 N14 Li8 111.0(3) . . ?
P8 N15 Li7 90.0(2) . . ?
P8 N15 Li8 86.9(2) . . ?
C185 N15 P8 121.3(2) . . ?
C185 N15 Li7 137.9(3) . . ?
C185 N15 Li8 134.3(3) . . ?
Li7 N15 Li8 68.0(3) . . ?
P8 N16 Li7 84.3(2) . . ?
P8 N16 Li8 90.1(2) . . ?
C193 N16 P8 123.3(2) . . ?
C193 N16 Li7 122.5(3) . . ?
C193 N16 Li8 144.8(3) . . ?
Li8 N16 Li7 66.7(3) . . ?
N13 C169 C170 113.1(3) . . ?
N13 C169 C171 107.6(3) . . ?
C171 C169 C170 111.0(3) . . ?
C169 C171 Li7 80.2(2) . . ?
C172 C171 C169 123.1(3) . . ?
C172 C171 C176 117.4(3) . . ?
C172 C171 Li7 85.3(3) . . ?
C176 C171 C169 119.5(3) . . ?
C176 C171 Li7 105.0(3) . . ?
C171 C172 C173 121.4(4) . . ?
C174 C173 C172 120.4(4) . . ?
C175 C174 C173 119.5(4) . . ?
C174 C175 C176 120.7(4) . . ?
C171 C176 C175 120.7(4) . . ?
N14 C177 C178 114.2(3) . . ?
N14 C177 C179 108.5(3) . . ?
C179 C177 C178 109.3(3) . . ?
C177 C179 Li8 78.6(2) . . ?
C180 C179 C177 120.4(4) . . ?
C180 C179 C184 117.4(4) . . ?
C180 C179 Li8 77.1(3) . . ?
C184 C179 C177 122.2(4) . . ?
C184 C179 Li8 116.4(3) . . ?
C179 C180 Li8 73.5(3) . . ?
C181 C180 C179 122.0(5) . . ?
C181 C180 Li8 118.5(3) . . ?
C182 C181 C180 120.3(6) . . ?
C181 C182 C183 120.6(5) . . ?
C182 C183 C184 119.3(5) . . ?
C179 C184 C183 120.3(5) . . ?
N15 C185 C186 111.5(3) . . ?
N15 C185 C187 110.4(3) . . ?
C187 C185 C186 110.1(3) . . ?
C188 C187 C185 121.0(3) . . ?
C192 C187 C185 120.6(3) . . ?
C192 C187 C188 118.4(3) . . ?
C189 C188 C187 121.0(4) . . ?
C190 C189 C188 120.8(4) . . ?
C189 C190 C191 119.1(4) . . ?
C192 C191 C190 119.8(4) . . ?
C187 C192 C191 120.9(4) . . ?
N16 C193 C194 109.9(3) . . ?
N16 C193 C195 114.8(3) . . ?
C195 C193 C194 108.4(3) . . ?
C196 C195 C193 121.5(4) . . ?
C196 C195 C200 118.3(4) . . ?
C200 C195 C193 120.1(4) . . ?
C195 C196 C197 120.0(5) . . ?
C198 C197 C196 117.6(6) . . ?
C199 C198 C197 122.9(6) . . ?
C198 C199 C200 118.6(6) . . ?
C199 C200 C195 122.4(5) . . ?
C202 C201 P7 117.6(3) . . ?
C202 C201 C206 118.1(3) . . ?
C206 C201 P7 124.0(3) . . ?
C201 C202 C203 121.6(4) . . ?
C204 C203 C202 119.2(4) . . ?
C203 C204 C205 120.1(4) . . ?
C206 C205 C204 120.2(4) . . ?
C205 C206 C201 120.9(4) . . ?
C208 C207 P7 121.2(3) . . ?
C212 C207 P7 120.3(3) . . ?
C212 C207 C208 118.3(3) . . ?
C209 C208 C207 120.7(3) . . ?
C210 C209 C208 120.0(4) . . ?
C209 C210 C211 120.2(4) . . ?
C210 C211 C212 120.1(4) . . ?
C211 C212 C207 120.7(3) . . ?
C214 C213 P8 120.7(3) . . ?
C218 C213 P8 120.4(3) . . ?
C218 C213 C214 118.6(3) . . ?
C215 C214 C213 120.7(4) . . ?
C214 C215 C216 120.1(4) . . ?
C217 C216 C215 120.2(4) . . ?
C216 C217 C218 120.3(4) . . ?
C213 C218 C217 120.0(4) . . ?
C220 C219 P8 121.0(3) . . ?
C220 C219 C224 118.3(3) . . ?
C224 C219 P8 120.6(3) . . ?
C219 C220 C221 120.9(4) . . ?
C222 C221 C220 120.0(4) . . ?
C223 C222 C221 119.7(4) . . ?
C222 C223 C224 120.0(4) . . ?
C223 C224 C219 121.0(3) . . ?
N13 Li7 N15 135.3(4) . . ?
N13 Li7 N16 118.5(3) . . ?
N13 Li7 C171 61.9(2) . . ?
N15 Li7 N16 68.5(2) . . ?
N15 Li7 C171 137.3(3) . . ?
N16 Li7 C171 146.9(3) . . ?
N14 Li8 N15 130.2(3) . . ?
N14 Li8 N16 132.9(4) . . ?
N14 Li8 C179 60.0(2) . . ?
N14 Li8 C180 75.8(2) . . ?
N15 Li8 C179 148.8(3) . . ?
N15 Li8 C180 119.4(3) . . ?
N16 Li8 N15 69.4(2) . . ?
N16 Li8 C179 129.3(3) . . ?
N16 Li8 C180 138.1(3) . . ?
C179 Li8 C180 29.36(14) . . ?
N17 P9 N18 108.65(15) . . ?
N17 P9 C257 112.53(17) . . ?
N17 P9 C263 108.96(16) . . ?
N18 P9 C257 108.93(16) . . ?
N18 P9 C263 113.06(16) . . ?
C263 P9 C257 104.75(16) . . ?
N19 P10 C269 114.62(16) . . ?
N19 P10 C275 111.84(15) . . ?
N20 P10 N19 100.26(15) . . ?
N20 P10 C269 112.98(16) . . ?
N20 P10 C275 115.57(16) . . ?
C269 P10 C275 102.16(16) . . ?
P9 N17 Li9 117.9(3) . . ?
C225 N17 P9 121.4(2) . . ?
C225 N17 Li9 113.1(3) . . ?
P9 N18 Li10 125.3(3) . . ?
C233 N18 P9 121.6(2) . . ?
C233 N18 Li10 108.8(3) . . ?
P10 N19 Li9 85.5(2) . . ?
P10 N19 Li10 96.9(3) . . ?
C241 N19 P10 122.8(2) . . ?
C241 N19 Li9 132.6(3) . . ?
C241 N19 Li10 132.2(4) . . ?
Li10 N19 Li9 69.8(3) . . ?
P10 N20 Li9 91.3(2) . . ?
P10 N20 Li10 79.2(2) . . ?
C249 N20 P10 125.1(2) . . ?
C249 N20 Li9 143.4(3) . . ?
C249 N20 Li10 122.8(3) . . ?
Li9 N20 Li10 62.6(3) . . ?
N17 C225 C226 114.0(3) . . ?
N17 C225 C227 108.9(3) . . ?
C227 C225 C226 108.5(3) . . ?
C228 C227 C225 121.3(4) . . ?
C228 C227 C232 117.4(4) . . ?
C232 C227 C225 121.3(4) . . ?
C227 C228 C229 121.9(4) . . ?
C230 C229 C228 119.8(5) . . ?
C229 C230 C231 119.5(4) . . ?
C230 C231 C232 120.9(5) . . ?
C227 C232 C231 120.4(4) . . ?
N18 C233 C234 113.1(3) . . ?
N18 C233 C235 108.7(3) . . ?
N18 C233 Li10 41.1(2) . . ?
C234 C233 Li10 131.5(3) . . ?
C235 C233 C234 110.3(3) . . ?
C235 C233 Li10 67.7(2) . . ?
C233 C235 Li10 79.9(2) . . ?
C236 C235 C233 121.4(3) . . ?
C236 C235 Li10 77.2(3) . . ?
C240 C235 C233 121.3(3) . . ?
C240 C235 C236 117.3(3) . . ?
C240 C235 Li10 114.9(3) . . ?
C235 C236 Li10 72.3(3) . . ?
C237 C236 C235 120.8(4) . . ?
C237 C236 Li10 118.0(3) . . ?
C238 C237 C236 120.5(4) . . ?
C239 C238 C237 119.6(4) . . ?
C238 C239 C240 120.0(4) . . ?
C239 C240 C235 121.8(4) . . ?
N19 C241 C242 110.7(3) . . ?
N19 C241 C243 108.8(3) . . ?
C242 C241 C243 110.8(3) . . ?
C244 C243 C241 122.0(3) . . ?
C248 C243 C241 120.4(3) . . ?
C248 C243 C244 117.6(3) . . ?
C243 C244 C245 120.8(4) . . ?
C246 C245 C244 120.1(4) . . ?
C247 C246 C245 119.7(4) . . ?
C246 C247 C248 120.0(4) . . ?
C247 C248 C243 121.9(4) . . ?
N20 C249 C250 109.0(3) . . ?
N20 C249 C251 115.1(3) . . ?
C251 C249 C250 108.0(3) . . ?
C252 C251 C249 121.0(3) . . ?
C252 C251 C256 117.5(4) . . ?
C256 C251 C249 121.4(3) . . ?
C251 C252 C253 121.4(4) . . ?
C254 C253 C252 120.0(4) . . ?
C253 C254 C255 119.7(4) . . ?
C254 C255 C256 120.0(4) . . ?
C251 C256 C255 121.4(4) . . ?
C258 C257 P9 123.1(3) . . ?
C258 C257 C262 117.6(3) . . ?
C262 C257 P9 118.8(3) . . ?
C259 C258 C257 121.2(4) . . ?
C260 C259 C258 120.2(4) . . ?
C259 C260 C261 120.3(4) . . ?
C262 C261 C260 119.4(4) . . ?
C261 C262 C257 121.4(4) . . ?
C264 C263 P9 124.4(3) . . ?
C268 C263 P9 117.2(3) . . ?
C268 C263 C264 117.9(3) . . ?
C265 C264 C263 120.6(3) . . ?
C266 C265 C264 120.3(4) . . ?
C265 C266 C267 119.9(4) . . ?
C268 C267 C266 120.1(4) . . ?
C267 C268 C263 121.2(3) . . ?
C270 C269 P10 120.1(3) . . ?
C270 C269 C274 118.4(3) . . ?
C274 C269 P10 121.3(3) . . ?
C269 C270 C271 120.0(4) . . ?
C272 C271 C270 120.7(4) . . ?
C271 C272 C273 120.1(4) . . ?
C274 C273 C272 119.4(4) . . ?
C273 C274 C269 121.4(4) . . ?
C276 C275 P10 121.8(3) . . ?
C280 C275 P10 120.2(3) . . ?
C280 C275 C276 117.9(3) . . ?
C275 C276 C277 121.1(3) . . ?
C278 C277 C276 119.9(3) . . ?
C279 C278 C277 119.7(4) . . ?
C278 C279 C280 120.4(4) . . ?
C275 C280 C279 120.9(4) . . ?
N17 Li9 N19 129.2(4) . . ?
N17 Li9 N20 140.0(4) . . ?
N20 Li9 N19 71.8(2) . . ?
N18 Li10 N19 136.1(4) . . ?
N18 Li10 N20 115.1(5) . . ?
N18 Li10 C233 30.11(17) . . ?
N18 Li10 C235 62.5(2) . . ?
N18 Li10 C236 81.3(3) . . ?
N19 Li10 N20 65.0(3) . . ?
N19 Li10 C233 151.5(5) . . ?
N19 Li10 C235 143.5(5) . . ?
N19 Li10 C236 140.6(4) . . ?
N20 Li10 C233 137.0(4) . . ?
N20 Li10 C235 144.8(4) . . ?
N20 Li10 C236 116.5(4) . . ?
C235 Li10 C233 32.48(14) . . ?
C235 Li10 C236 30.51(14) . . ?
C236 Li10 C233 55.41(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_orthocs
_database_code_depnum_ccdc_archive 'CCDC 1892955'
loop_
_audit_author_name
_audit_author_address
'Thomas J. Feuerstein'
;KIT
Germany
;
_audit_update_record             
;
2019-01-23 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.5(C56 H56 Cs2 N4 P2)'
_chemical_formula_sum            'C84 H84 Cs3 N6 P3'
_chemical_formula_weight         1669.21
_chemical_absolute_configuration rmad
_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'
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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.693(3)
_cell_length_b                   17.008(3)
_cell_length_c                   32.906(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7663(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    53826
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.72
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.736
_shelx_estimated_absorpt_T_min   0.627
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  0.7021
_exptl_absorpt_correction_T_min  0.3437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE X-RED, X-SHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3360
_exptl_crystal_recrystallization_method 
'The material was recrystallised from hot hexane.'
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.213
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            42195
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         2.276
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                13858
_reflns_number_total             14831
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.914
_refine_diff_density_min         -1.901
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 
;
 Flack x determined using 5838 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         14831
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0675P)²+14.6455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1130
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C9(H9), C17(H17), C25(H25), C57(H57), C65(H65)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46),
  C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C68(H68),
  C69(H69), C70(H70), C71(H71), C72(H72), C74(H74), C75(H75), C76(H76),
 C77(H77), C78(H78), C81(H81), C82(H82), C83(H83), C84(H84)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C10(H10B,H10A,H10C), C18(H18A,H18B,H18C), C26(H26A,H26B,
 H26C), C58(H58A,H58B,H58C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cs1 Cs 0.54855(3) 0.89996(3) 0.69347(2) 0.02588(11) Uani 1 1 d . . . . .
Cs2 Cs 0.63246(3) 0.72743(3) 0.62345(2) 0.02853(12) Uani 1 1 d . . . . .
P1 P 0.36899(13) 0.73695(11) 0.66014(5) 0.0218(3) Uani 1 1 d . . . . .
P2 P 0.80996(13) 0.87810(11) 0.66287(5) 0.0219(4) Uani 1 1 d . . . . .
N1 N 0.4060(5) 0.8116(4) 0.63556(19) 0.0248(13) Uani 1 1 d . . . . .
N2 N 0.4606(5) 0.6957(4) 0.68024(17) 0.0236(12) Uani 1 1 d . . . . .
N3 N 0.7273(4) 0.9021(4) 0.63085(17) 0.0243(12) Uani 1 1 d . . . . .
N4 N 0.7595(4) 0.8181(4) 0.6941(2) 0.0249(12) Uani 1 1 d . . . . .
C1 C 0.3302(5) 0.8652(4) 0.6185(2) 0.0249(15) Uani 1 1 d . . . . .
H1 H 0.264626 0.846906 0.628043 0.030 Uiso 1 1 calc R . . . .
C2 C 0.3312(6) 0.8641(5) 0.5718(2) 0.0308(17) Uani 1 1 d . . . . .
H2A H 0.398663 0.868929 0.562086 0.046 Uiso 1 1 calc GR . . . .
H2B H 0.292490 0.908238 0.561419 0.046 Uiso 1 1 calc GR . . . .
H2C H 0.303282 0.814554 0.562034 0.046 Uiso 1 1 calc GR . . . .
C3 C 0.3473(6) 0.9483(5) 0.6346(2) 0.0309(17) Uani 1 1 d . . . . .
C4 C 0.4157(6) 0.9984(5) 0.6155(3) 0.0368(19) Uani 1 1 d . . . . .
H4 H 0.449091 0.981434 0.591793 0.044 Uiso 1 1 calc R . . . .
C5 C 0.4339(7) 1.0728(5) 0.6316(3) 0.046(2) Uani 1 1 d . . . . .
H5 H 0.482585 1.105268 0.619705 0.056 Uiso 1 1 calc R . . . .
C6 C 0.3825(9) 1.0990(6) 0.6640(3) 0.054(3) Uani 1 1 d . . . . .
H6 H 0.393037 1.150797 0.673870 0.065 Uiso 1 1 calc R . . . .
C7 C 0.3152(9) 1.0512(7) 0.6829(3) 0.053(3) Uani 1 1 d . . . . .
H7 H 0.280685 1.069864 0.706051 0.064 Uiso 1 1 calc R . . . .
C8 C 0.2973(7) 0.9749(5) 0.6682(2) 0.0348(18) Uani 1 1 d . . . . .
H8 H 0.250990 0.941984 0.681374 0.042 Uiso 1 1 calc R . . . .
C9 C 0.4518(6) 0.6142(4) 0.6954(2) 0.0259(14) Uani 1 1 d . . . . .
H9 H 0.389051 0.592322 0.684787 0.031 Uiso 1 1 calc R . . . .
C10 C 0.4481(6) 0.6101(5) 0.7414(2) 0.0313(16) Uani 1 1 d . . . . .
H10B H 0.443456 0.555053 0.749990 0.047 Uiso 1 1 calc GR . . . .
H10A H 0.390863 0.639046 0.751258 0.047 Uiso 1 1 calc GR . . . .
H10C H 0.507481 0.633587 0.752777 0.047 Uiso 1 1 calc GR . . . .
C11 C 0.5349(6) 0.5658(4) 0.6772(2) 0.0274(16) Uani 1 1 d . . . . .
C12 C 0.6195(6) 0.5476(5) 0.6972(3) 0.0389(19) Uani 1 1 d . . . . .
H12 H 0.628973 0.566082 0.724139 0.047 Uiso 1 1 calc R . . . .
C13 C 0.6912(7) 0.5028(6) 0.6790(3) 0.051(3) Uani 1 1 d . . . . .
H13 H 0.748742 0.490409 0.693835 0.061 Uiso 1 1 calc R . . . .
C14 C 0.6812(8) 0.4756(6) 0.6399(3) 0.053(3) Uani 1 1 d . . . . .
H14 H 0.731588 0.445571 0.627512 0.064 Uiso 1 1 calc R . . . .
C15 C 0.5964(7) 0.4930(5) 0.6189(3) 0.043(2) Uani 1 1 d . . . . .
H15 H 0.587098 0.474071 0.591978 0.052 Uiso 1 1 calc R . . . .
C16 C 0.5254(7) 0.5381(5) 0.6373(3) 0.0359(19) Uani 1 1 d . . . . .
H16 H 0.468014 0.550741 0.622489 0.043 Uiso 1 1 calc R . . . .
C17 C 0.7502(5) 0.9347(4) 0.5901(2) 0.0251(15) Uani 1 1 d . . . . .
H17 H 0.822418 0.942538 0.588060 0.030 Uiso 1 1 calc R . . . .
C18 C 0.7004(6) 1.0137(4) 0.5849(2) 0.0310(17) Uani 1 1 d . . . . .
H18A H 0.632044 1.009481 0.593410 0.046 Uiso 1 1 calc GR . . . .
H18B H 0.703408 1.029597 0.556326 0.046 Uiso 1 1 calc GR . . . .
H18C H 0.733723 1.053006 0.601710 0.046 Uiso 1 1 calc GR . . . .
C19 C 0.7196(6) 0.8732(5) 0.5586(2) 0.0287(16) Uani 1 1 d . . . . .
C20 C 0.6252(7) 0.8684(5) 0.5438(2) 0.0365(18) Uani 1 1 d . . . . .
H20 H 0.580238 0.909130 0.550183 0.044 Uiso 1 1 calc R . . . .
C21 C 0.5940(8) 0.8057(6) 0.5198(3) 0.044(2) Uani 1 1 d . . . . .
H21 H 0.528298 0.802684 0.510622 0.052 Uiso 1 1 calc R . . . .
C22 C 0.6608(8) 0.7481(5) 0.5095(3) 0.047(2) Uani 1 1 d . . . . .
H22 H 0.641074 0.705176 0.493001 0.056 Uiso 1 1 calc R . . . .
C23 C 0.7552(8) 0.7523(6) 0.5231(2) 0.044(2) Uani 1 1 d . . . . .
H23 H 0.800397 0.712484 0.515660 0.052 Uiso 1 1 calc R . . . .
C24 C 0.7854(7) 0.8140(5) 0.5474(2) 0.0350(19) Uani 1 1 d . . . . .
H24 H 0.851113 0.816270 0.556539 0.042 Uiso 1 1 calc R . . . .
C25 C 0.7992(6) 0.8041(5) 0.7349(2) 0.0280(16) Uani 1 1 d . . . . .
H25 H 0.855701 0.840321 0.739267 0.034 Uiso 1 1 calc R . . . .
C26 C 0.8347(6) 0.7197(5) 0.7398(2) 0.0343(18) Uani 1 1 d . . . . .
H26A H 0.780393 0.683420 0.734787 0.051 Uiso 1 1 calc GR . . . .
H26B H 0.859310 0.712067 0.767461 0.051 Uiso 1 1 calc GR . . . .
H26C H 0.887167 0.709358 0.720250 0.051 Uiso 1 1 calc GR . . . .
C27 C 0.7199(6) 0.8241(4) 0.7654(2) 0.0262(16) Uani 1 1 d . . . . .
C28 C 0.7260(6) 0.8899(5) 0.7901(2) 0.0308(16) Uani 1 1 d . . . . .
H28 H 0.783187 0.921483 0.789262 0.037 Uiso 1 1 calc R . . . .
C29 C 0.6496(7) 0.9110(5) 0.8163(3) 0.0381(19) Uani 1 1 d . . . . .
H29 H 0.655098 0.956514 0.832854 0.046 Uiso 1 1 calc R . . . .
C30 C 0.5651(6) 0.8648(5) 0.8179(2) 0.0347(19) Uani 1 1 d . . . . .
H30 H 0.513155 0.878176 0.835735 0.042 Uiso 1 1 calc R . . . .
C31 C 0.5581(6) 0.7989(4) 0.7930(2) 0.0266(15) Uani 1 1 d . . . . .
H31 H 0.500706 0.767579 0.793407 0.032 Uiso 1 1 calc R . . . .
C32 C 0.6347(6) 0.7788(4) 0.7675(2) 0.0278(15) Uani 1 1 d . . . . .
H32 H 0.629191 0.733158 0.751071 0.033 Uiso 1 1 calc R . . . .
C33 C 0.3024(5) 0.6673(4) 0.6276(2) 0.0264(15) Uani 1 1 d . . . . .
C34 C 0.3314(6) 0.6624(5) 0.5872(2) 0.0306(17) Uani 1 1 d . . . . .
H34 H 0.381697 0.696050 0.577549 0.037 Uiso 1 1 calc R . . . .
C35 C 0.2883(7) 0.6089(5) 0.5604(3) 0.040(2) Uani 1 1 d . . . . .
H35 H 0.307548 0.607214 0.532694 0.048 Uiso 1 1 calc R . . . .
C36 C 0.2159(7) 0.5577(5) 0.5751(3) 0.042(2) Uani 1 1 d . . . . .
H36 H 0.185555 0.521450 0.557093 0.050 Uiso 1 1 calc R . . . .
C37 C 0.1891(6) 0.5596(5) 0.6145(3) 0.040(2) Uani 1 1 d . . . . .
H37 H 0.141222 0.523756 0.624219 0.048 Uiso 1 1 calc R . . . .
C38 C 0.2311(6) 0.6138(5) 0.6413(3) 0.0304(16) Uani 1 1 d . . . . .
H38 H 0.211434 0.614474 0.668989 0.036 Uiso 1 1 calc R . . . .
C39 C 0.2782(6) 0.7654(4) 0.6989(2) 0.0279(15) Uani 1 1 d . . . . .
C40 C 0.1766(5) 0.7687(5) 0.6935(2) 0.0292(15) Uani 1 1 d . . . . .
H40 H 0.148633 0.752042 0.668504 0.035 Uiso 1 1 calc R . . . .
C41 C 0.1164(7) 0.7964(5) 0.7245(3) 0.037(2) Uani 1 1 d . . . . .
H41 H 0.047692 0.797641 0.720633 0.045 Uiso 1 1 calc R . . . .
C42 C 0.1558(8) 0.8221(6) 0.7611(3) 0.045(2) Uani 1 1 d . . . . .
H42 H 0.114612 0.840241 0.782327 0.054 Uiso 1 1 calc R . . . .
C43 C 0.2562(7) 0.8207(5) 0.7659(2) 0.037(2) Uani 1 1 d . . . . .
H43 H 0.284205 0.840036 0.790369 0.045 Uiso 1 1 calc R . . . .
C44 C 0.3161(7) 0.7919(5) 0.7358(2) 0.0321(17) Uani 1 1 d . . . . .
H44 H 0.384654 0.790015 0.740276 0.039 Uiso 1 1 calc R . . . .
C45 C 0.9166(6) 0.8346(5) 0.6367(2) 0.0269(16) Uani 1 1 d . . . . .
C46 C 0.9874(5) 0.8786(5) 0.6165(2) 0.0276(16) Uani 1 1 d . . . . .
H46 H 0.985879 0.934332 0.618273 0.033 Uiso 1 1 calc R . . . .
C47 C 1.0602(6) 0.8425(5) 0.5936(2) 0.0347(18) Uani 1 1 d . . . . .
H47 H 1.107068 0.873521 0.579646 0.042 Uiso 1 1 calc R . . . .
C48 C 1.0642(6) 0.7612(5) 0.5913(2) 0.0354(18) Uani 1 1 d . . . . .
H48 H 1.114424 0.736233 0.576152 0.043 Uiso 1 1 calc R . . . .
C49 C 0.9948(6) 0.7167(5) 0.6112(2) 0.0327(18) Uani 1 1 d . . . . .
H49 H 0.996729 0.660955 0.609292 0.039 Uiso 1 1 calc R . . . .
C50 C 0.9222(6) 0.7529(5) 0.6341(2) 0.0288(16) Uani 1 1 d . . . . .
H50 H 0.875639 0.721506 0.648059 0.035 Uiso 1 1 calc R . . . .
C51 C 0.8637(6) 0.9630(4) 0.6897(2) 0.0240(14) Uani 1 1 d . . . . .
C52 C 0.9600(6) 0.9685(4) 0.7018(2) 0.0284(15) Uani 1 1 d . . . . .
H52 H 1.003638 0.927208 0.694796 0.034 Uiso 1 1 calc R . . . .
C53 C 0.9953(6) 1.0322(5) 0.7238(3) 0.0351(18) Uani 1 1 d . . . . .
H53 H 1.062137 1.034527 0.731422 0.042 Uiso 1 1 calc R . . . .
C54 C 0.9314(6) 1.0928(5) 0.7345(2) 0.0355(18) Uani 1 1 d . . . . .
H54 H 0.954295 1.136484 0.749770 0.043 Uiso 1 1 calc R . . . .
C55 C 0.8341(6) 1.0888(5) 0.7227(2) 0.0293(16) Uani 1 1 d . . . . .
H55 H 0.789951 1.129432 0.730102 0.035 Uiso 1 1 calc R . . . .
C56 C 0.8017(6) 1.0253(5) 0.6999(2) 0.0294(16) Uani 1 1 d . . . . .
H56 H 0.735627 1.024007 0.691105 0.035 Uiso 1 1 calc R . . . .
Cs3 Cs 0.54946(5) 1.24427(4) 0.48439(2) 0.04755(16) Uani 1 1 d . . . . .
P3 P 0.27659(15) 1.15957(12) 0.46891(6) 0.0276(4) Uani 1 1 d . . . . .
N5 N 0.3848(5) 1.1247(4) 0.4648(2) 0.0326(15) Uani 1 1 d . . . . .
N6 N 0.1835(5) 1.1097(4) 0.4818(2) 0.0319(14) Uani 1 1 d . . . . .
C57 C 0.3979(7) 1.0480(5) 0.4451(3) 0.0387(19) Uani 1 1 d . . . . .
H57 H 0.332345 1.022361 0.443472 0.046 Uiso 1 1 calc R . . . .
C58 C 0.4631(9) 0.9962(6) 0.4724(3) 0.058(3) Uani 1 1 d . . . . .
H58A H 0.528862 1.018813 0.473790 0.087 Uiso 1 1 calc GR . . . .
H58B H 0.466747 0.943012 0.461056 0.087 Uiso 1 1 calc GR . . . .
H58C H 0.435128 0.993836 0.499812 0.087 Uiso 1 1 calc GR . . . .
C59 C 0.4397(6) 1.0511(5) 0.4018(3) 0.0370(19) Uani 1 1 d . . . . .
C60 C 0.4994(7) 1.1114(6) 0.3883(3) 0.046(2) Uani 1 1 d . . . . .
H60 H 0.514143 1.153197 0.406432 0.056 Uiso 1 1 calc R . . . .
C61 C 0.5389(7) 1.1136(6) 0.3492(3) 0.047(2) Uani 1 1 d . . . . .
H61 H 0.580079 1.155729 0.341016 0.056 Uiso 1 1 calc R . . . .
C62 C 0.5168(7) 1.0532(7) 0.3226(3) 0.046(2) Uani 1 1 d . . . . .
H62 H 0.542126 1.053985 0.295775 0.055 Uiso 1 1 calc R . . . .
C63 C 0.4580(7) 0.9916(6) 0.3350(3) 0.047(2) Uani 1 1 d . . . . .
H63 H 0.443858 0.949606 0.316885 0.056 Uiso 1 1 calc R . . . .
C64 C 0.4195(7) 0.9916(6) 0.3745(3) 0.044(2) Uani 1 1 d . . . . .
H64 H 0.378321 0.949525 0.382673 0.053 Uiso 1 1 calc R . . . .
C65 C 0.1887(6) 1.0466(5) 0.5128(2) 0.0340(18) Uani 1 1 d . . . . .
H65 H 0.257926 1.041974 0.522249 0.041 Uiso 1 1 calc R . . . .
C66 C 0.1588(7) 0.9699(5) 0.4943(3) 0.043(2) Uani 1 1 d . . . . .
H66A H 0.091672 0.973946 0.484251 0.064 Uiso 1 1 calc GR . . . .
H66B H 0.162569 0.928355 0.514904 0.064 Uiso 1 1 calc GR . . . .
H66C H 0.202672 0.957207 0.471726 0.064 Uiso 1 1 calc GR . . . .
C67 C 0.1247(6) 1.0673(5) 0.5495(3) 0.0331(17) Uani 1 1 d . . . . .
C68 C 0.1623(7) 1.0855(6) 0.5868(3) 0.046(2) Uani 1 1 d . . . . .
H68 H 0.231129 1.083697 0.590440 0.056 Uiso 1 1 calc R . . . .
C69 C 0.1048(8) 1.1063(8) 0.6192(3) 0.059(3) Uani 1 1 d . . . . .
H69 H 0.133994 1.117934 0.644656 0.071 Uiso 1 1 calc R . . . .
C70 C 0.0045(8) 1.1104(6) 0.6149(3) 0.049(2) Uani 1 1 d . . . . .
H70 H -0.035402 1.126416 0.636990 0.059 Uiso 1 1 calc R . . . .
C71 C -0.0363(7) 1.0911(6) 0.5784(3) 0.047(2) Uani 1 1 d . . . . .
H71 H -0.105227 1.092062 0.575326 0.056 Uiso 1 1 calc R . . . .
C72 C 0.0225(7) 1.0698(6) 0.5456(3) 0.047(2) Uani 1 1 d . . . . .
H72 H -0.006921 1.056960 0.520302 0.056 Uiso 1 1 calc R . . . .
C73 C 0.3011(6) 1.2423(5) 0.5037(2) 0.0347(18) Uani 1 1 d . . . . .
C74 C 0.2876(7) 1.3225(5) 0.4940(3) 0.0359(19) Uani 1 1 d . . . . .
H74 H 0.267983 1.336446 0.467240 0.043 Uiso 1 1 calc R . . . .
C75 C 0.3021(7) 1.3806(5) 0.5220(3) 0.044(2) Uani 1 1 d . . . . .
H75 H 0.293020 1.434109 0.514547 0.053 Uiso 1 1 calc R . . . .
C76 C 0.3299(8) 1.3618(6) 0.5611(3) 0.051(3) Uani 1 1 d . . . . .
H76 H 0.339970 1.402157 0.580639 0.061 Uiso 1 1 calc R . . . .
C77 C 0.3429(7) 1.2842(6) 0.5717(3) 0.048(2) Uani 1 1 d . . . . .
H77 H 0.360625 1.271282 0.598855 0.057 Uiso 1 1 calc R . . . .
C78 C 0.3307(7) 1.2249(6) 0.5437(3) 0.043(2) Uani 1 1 d . . . . .
H78 H 0.342337 1.171927 0.551386 0.051 Uiso 1 1 calc R . . . .
C79 C 0.2312(6) 1.2092(4) 0.4232(2) 0.0278(16) Uani 1 1 d . . . . .
C80 C 0.1315(6) 1.2122(5) 0.4131(2) 0.0314(16) Uani 1 1 d . . . . .
H80 H 0.081(5) 1.188(4) 0.430(2) 0.006(16) Uiso 1 1 d . . . . .
C81 C 0.1004(6) 1.2508(5) 0.3788(3) 0.0346(17) Uani 1 1 d . . . . .
H81 H 0.032808 1.252328 0.372385 0.042 Uiso 1 1 calc R . . . .
C82 C 0.1682(7) 1.2880(5) 0.3532(3) 0.039(2) Uani 1 1 d . . . . .
H82 H 0.146382 1.315784 0.329869 0.047 Uiso 1 1 calc R . . . .
C83 C 0.2657(7) 1.2841(5) 0.3620(2) 0.0382(19) Uani 1 1 d . . . . .
H83 H 0.311874 1.308201 0.344471 0.046 Uiso 1 1 calc R . . . .
C84 C 0.2974(6) 1.2445(5) 0.3970(2) 0.0328(17) Uani 1 1 d . . . . .
H84 H 0.365304 1.241699 0.402767 0.039 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
Cs1 N1 3.114(6) . ?
Cs1 N2 3.703(6) . ?
Cs1 N3 3.199(6) . ?
Cs1 N4 3.207(6) . ?
Cs1 C3 3.467(7) . ?
Cs1 C4 3.563(9) . ?
Cs1 C8 3.762(9) . ?
Cs1 H10B 3.230(15) 3_656 ?
Cs1 C27 3.574(7) . ?
Cs1 C31 3.700(7) . ?
Cs1 C32 3.402(7) . ?
Cs2 N1 3.438(6) . ?
Cs2 N2 3.053(6) . ?
Cs2 N3 3.251(6) . ?
Cs2 N4 3.289(6) . ?
Cs2 C11 3.531(7) . ?
Cs2 C16 3.568(8) . ?
Cs2 C19 3.481(8) . ?
Cs2 C20 3.554(9) . ?
Cs2 C21 3.700(9) . ?
Cs2 C22 3.784(9) . ?
Cs2 C23 3.730(8) . ?
Cs2 C24 3.580(9) . ?
P1 N1 1.589(6) . ?
P1 N2 1.583(6) . ?
P1 C33 1.839(7) . ?
P1 C39 1.845(8) . ?
P2 N3 1.600(6) . ?
P2 N4 1.605(6) . ?
P2 C45 1.849(8) . ?
P2 C51 1.845(8) . ?
N1 C1 1.491(9) . ?
N2 C9 1.477(9) . ?
N3 C17 1.486(9) . ?
N4 C25 1.465(10) . ?
C1 H1 1.0000 . ?
C1 C2 1.539(10) . ?
C1 C3 1.527(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.413(12) . ?
C3 C8 1.378(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.354(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.406(14) . ?
C8 H8 0.9500 . ?
C9 H9 1.0000 . ?
C9 C10 1.517(10) . ?
C9 C11 1.527(10) . ?
C10 H10B 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.368(12) . ?
C11 C16 1.399(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(12) . ?
C16 H16 0.9500 . ?
C17 H17 1.0000 . ?
C17 C18 1.516(11) . ?
C17 C19 1.530(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.384(12) . ?
C19 C24 1.400(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.368(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(13) . ?
C24 H24 0.9500 . ?
C25 H25 1.0000 . ?
C25 C26 1.523(11) . ?
C25 C27 1.518(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.386(11) . ?
C27 C32 1.400(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.402(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.400(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(11) . ?
C33 C38 1.409(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.397(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.405(14) . ?
C36 H36 0.9500 . ?
C36 C37 1.349(14) . ?
C37 H37 0.9500 . ?
C37 C38 1.399(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.404(10) . ?
C39 C44 1.397(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(14) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(11) . ?
C45 C50 1.395(12) . ?
C46 H46 0.9500 . ?
C46 C47 1.391(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.379(12) . ?
C49 H49 0.9500 . ?
C49 C50 1.391(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.379(11) . ?
C51 C56 1.400(10) . ?
C52 H52 0.9500 . ?
C52 C53 1.391(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.398(12) . ?
C54 H54 0.9500 . ?
C54 C55 1.390(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.387(11) . ?
C56 H56 0.9500 . ?
Cs3 N5 3.104(7) . ?
Cs3 N6 3.282(7) 4_576 ?
Cs3 C67 3.546(8) 4_576 ?
Cs3 C71 3.673(9) 4_576 ?
Cs3 C72 3.332(10) 4_576 ?
Cs3 C73 3.459(9) . ?
Cs3 C73 3.476(9) 4_576 ?
Cs3 C74 3.837(9) . ?
Cs3 C74 3.526(9) 4_576 ?
Cs3 C78 3.590(10) . ?
Cs3 C80 3.632(8) 4_576 ?
Cs3 H80 3.06(7) 4_576 ?
P3 N5 1.602(7) . ?
P3 N6 1.590(7) . ?
P3 C73 1.844(9) . ?
P3 C79 1.833(8) . ?
N5 C57 1.468(11) . ?
N6 C65 1.482(10) . ?
C57 H57 1.0000 . ?
C57 C58 1.544(13) . ?
C57 C59 1.537(12) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.385(13) . ?
C59 C64 1.381(13) . ?
C60 H60 0.9500 . ?
C60 C61 1.395(13) . ?
C61 H61 0.9500 . ?
C61 C62 1.383(14) . ?
C62 H62 0.9500 . ?
C62 C63 1.382(15) . ?
C63 H63 0.9500 . ?
C63 C64 1.402(14) . ?
C64 H64 0.9500 . ?
C65 H65 1.0000 . ?
C65 C66 1.497(12) . ?
C65 C67 1.532(12) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.367(12) . ?
C67 C72 1.406(13) . ?
C68 H68 0.9500 . ?
C68 C69 1.371(13) . ?
C69 H69 0.9500 . ?
C69 C70 1.382(14) . ?
C70 H70 0.9500 . ?
C70 C71 1.364(15) . ?
C71 H71 0.9500 . ?
C71 C72 1.393(14) . ?
C72 H72 0.9500 . ?
C73 C74 1.414(12) . ?
C73 C78 1.409(12) . ?
C74 H74 0.9500 . ?
C74 C75 1.366(12) . ?
C75 H75 0.9500 . ?
C75 C76 1.380(14) . ?
C76 H76 0.9500 . ?
C76 C77 1.377(15) . ?
C77 H77 0.9500 . ?
C77 C78 1.376(13) . ?
C78 H78 0.9500 . ?
C79 C80 1.406(12) . ?
C79 C84 1.389(11) . ?
C80 H80 0.99(7) . ?
C80 C81 1.373(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.404(13) . ?
C82 H82 0.9500 . ?
C82 C83 1.368(13) . ?
C83 H83 0.9500 . ?
C83 C84 1.401(11) . ?
C84 H84 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
N1 Cs1 N2 43.25(14) . . ?
N1 Cs1 N3 95.20(16) . . ?
N1 Cs1 N4 111.06(16) . . ?
N1 Cs1 C3 43.48(17) . . ?
N1 Cs1 C4 57.73(18) . . ?
N1 Cs1 C8 56.99(18) . . ?
N1 Cs1 H10B 140.2(10) . 3_656 ?
N1 Cs1 C27 129.98(17) . . ?
N1 Cs1 C31 109.85(17) . . ?
N1 Cs1 C32 111.31(17) . . ?
N2 Cs1 C8 89.70(17) . . ?
N2 Cs1 H10B 147.7(7) . 3_656 ?
N3 Cs1 N2 100.58(14) . . ?
N3 Cs1 N4 47.19(16) . . ?
N3 Cs1 C3 104.20(17) . . ?
N3 Cs1 C4 85.50(19) . . ?
N3 Cs1 C8 123.60(17) . . ?
N3 Cs1 H10B 109.6(10) . 3_656 ?
N3 Cs1 C27 85.89(16) . . ?
N3 Cs1 C31 123.23(16) . . ?
N3 Cs1 C32 101.72(17) . . ?
N4 Cs1 N2 83.47(15) . . ?
N4 Cs1 C3 145.36(18) . . ?
N4 Cs1 C4 131.99(19) . . ?
N4 Cs1 C8 166.53(17) . . ?
N4 Cs1 H10B 108.7(10) . 3_656 ?
N4 Cs1 C27 41.16(17) . . ?
N4 Cs1 C31 76.12(17) . . ?
N4 Cs1 C32 54.54(17) . . ?
C3 Cs1 N2 84.16(16) . . ?
C3 Cs1 C4 23.1(2) . . ?
C3 Cs1 C8 21.48(18) . . ?
C3 Cs1 H10B 98.9(8) . 3_656 ?
C3 Cs1 C27 167.80(19) . . ?
C3 Cs1 C31 129.25(19) . . ?
C4 Cs1 N2 100.97(16) . . ?
C4 Cs1 C8 38.3(2) . . ?
C4 Cs1 H10B 92.8(5) . 3_656 ?
C4 Cs1 C27 169.04(19) . . ?
C4 Cs1 C31 150.9(2) . . ?
C8 Cs1 H10B 83.2(10) . 3_656 ?
C27 Cs1 N2 87.28(15) . . ?
C27 Cs1 C8 150.35(18) . . ?
C27 Cs1 H10B 83.8(7) . 3_656 ?
C27 Cs1 C31 39.02(18) . . ?
C31 Cs1 N2 71.31(15) . . ?
C31 Cs1 C8 112.66(18) . . ?
C31 Cs1 H10B 82.45(19) . 3_656 ?
C32 Cs1 N2 68.20(15) . . ?
C32 Cs1 C3 145.01(19) . . ?
C32 Cs1 C4 167.78(19) . . ?
C32 Cs1 C8 132.87(19) . . ?
C32 Cs1 H10B 94.0(3) . 3_656 ?
C32 Cs1 C27 22.99(17) . . ?
C32 Cs1 C31 21.95(18) . . ?
N1 Cs2 C11 85.70(17) . . ?
N1 Cs2 C16 89.46(18) . . ?
N1 Cs2 C19 94.78(17) . . ?
N1 Cs2 C20 77.24(18) . . ?
N1 Cs2 C21 80.1(2) . . ?
N1 Cs2 C22 99.71(19) . . ?
N1 Cs2 C23 117.48(18) . . ?
N1 Cs2 C24 115.91(18) . . ?
N2 Cs2 N1 46.19(15) . . ?
N2 Cs2 N3 115.05(15) . . ?
N2 Cs2 N4 93.30(15) . . ?
N2 Cs2 C11 42.62(17) . . ?
N2 Cs2 C16 56.31(18) . . ?
N2 Cs2 C19 139.92(18) . . ?
N2 Cs2 C20 123.32(19) . . ?
N2 Cs2 C21 121.2(2) . . ?
N2 Cs2 C22 134.6(2) . . ?
N2 Cs2 C23 155.4(2) . . ?
N2 Cs2 C24 162.07(18) . . ?
N3 Cs2 N1 88.32(15) . . ?
N3 Cs2 N4 46.16(15) . . ?
N3 Cs2 C11 145.59(16) . . ?
N3 Cs2 C16 168.32(17) . . ?
N3 Cs2 C19 42.14(16) . . ?
N3 Cs2 C20 56.63(17) . . ?
N3 Cs2 C21 78.29(17) . . ?
N3 Cs2 C22 87.04(18) . . ?
N3 Cs2 C23 77.45(18) . . ?
N3 Cs2 C24 56.15(17) . . ?
N4 Cs2 N1 101.53(15) . . ?
N4 Cs2 C11 102.19(17) . . ?
N4 Cs2 C16 123.37(18) . . ?
N4 Cs2 C19 85.32(17) . . ?
N4 Cs2 C20 102.72(18) . . ?
N4 Cs2 C21 123.97(18) . . ?
N4 Cs2 C22 127.06(19) . . ?
N4 Cs2 C23 109.56(19) . . ?
N4 Cs2 C24 89.55(17) . . ?
C11 Cs2 C16 22.73(18) . . ?
C11 Cs2 C20 152.1(2) . . ?
C11 Cs2 C21 133.5(2) . . ?
C11 Cs2 C22 127.37(19) . . ?
C11 Cs2 C23 134.60(19) . . ?
C11 Cs2 C24 153.07(18) . . ?
C16 Cs2 C21 112.6(2) . . ?
C16 Cs2 C22 104.6(2) . . ?
C16 Cs2 C23 113.6(2) . . ?
C16 Cs2 C24 134.52(19) . . ?
C19 Cs2 C11 172.24(17) . . ?
C19 Cs2 C16 149.53(18) . . ?
C19 Cs2 C20 22.7(2) . . ?
C19 Cs2 C21 39.4(2) . . ?
C19 Cs2 C22 44.90(19) . . ?
C19 Cs2 C23 38.93(19) . . ?
C19 Cs2 C24 22.81(19) . . ?
C20 Cs2 C16 133.8(2) . . ?
C20 Cs2 C21 22.04(19) . . ?
C20 Cs2 C22 37.79(19) . . ?
C20 Cs2 C23 44.2(2) . . ?
C20 Cs2 C24 39.0(2) . . ?
C21 Cs2 C22 21.2(2) . . ?
C21 Cs2 C23 37.5(2) . . ?
C23 Cs2 C22 21.0(2) . . ?
C24 Cs2 C21 44.8(2) . . ?
C24 Cs2 C22 37.8(2) . . ?
C24 Cs2 C23 21.7(2) . . ?
N1 P1 Cs2 64.5(2) . . ?
N1 P1 C33 112.1(3) . . ?
N1 P1 C39 110.9(3) . . ?
N2 P1 Cs2 50.4(2) . . ?
N2 P1 N1 108.3(3) . . ?
N2 P1 C33 110.6(3) . . ?
N2 P1 C39 111.2(3) . . ?
C33 P1 Cs2 104.9(2) . . ?
C33 P1 C39 103.7(4) . . ?
C39 P1 Cs2 150.3(3) . . ?
N3 P2 N4 106.3(3) . . ?
N3 P2 C45 110.8(3) . . ?
N3 P2 C51 113.4(3) . . ?
N4 P2 C45 112.6(3) . . ?
N4 P2 C51 111.3(3) . . ?
C51 P2 C45 102.7(3) . . ?
Cs1 N1 Cs2 72.95(13) . . ?
P1 N1 Cs1 105.9(3) . . ?
P1 N1 Cs2 90.8(3) . . ?
C1 N1 Cs1 111.8(4) . . ?
C1 N1 Cs2 147.1(4) . . ?
C1 N1 P1 117.2(5) . . ?
Cs2 N2 Cs1 69.85(12) . . ?
P1 N2 Cs1 83.7(2) . . ?
P1 N2 Cs2 106.1(3) . . ?
C9 N2 Cs1 150.1(4) . . ?
C9 N2 Cs2 115.8(4) . . ?
C9 N2 P1 119.5(5) . . ?
Cs1 N3 Cs2 74.48(13) . . ?
P2 N3 Cs1 96.6(2) . . ?
P2 N3 Cs2 95.7(3) . . ?
C17 N3 Cs1 138.4(4) . . ?
C17 N3 Cs2 110.9(4) . . ?
C17 N3 P2 122.7(5) . . ?
Cs1 N4 Cs2 73.86(13) . . ?
P2 N4 Cs1 96.1(3) . . ?
P2 N4 Cs2 94.1(3) . . ?
C25 N4 Cs1 114.3(4) . . ?
C25 N4 Cs2 140.0(5) . . ?
C25 N4 P2 122.0(5) . . ?
Cs1 C1 Cs2 52.38(9) . . ?
Cs1 C1 H1 122.3 . . ?
Cs2 C1 H1 128.1 . . ?
N1 C1 Cs1 47.5(3) . . ?
N1 C1 Cs2 23.1(3) . . ?
N1 C1 H1 108.5 . . ?
N1 C1 C2 111.2(6) . . ?
N1 C1 C3 109.1(6) . . ?
C2 C1 Cs1 128.6(5) . . ?
C2 C1 Cs2 91.1(4) . . ?
C2 C1 H1 108.5 . . ?
C3 C1 Cs1 61.6(4) . . ?
C3 C1 Cs2 108.1(4) . . ?
C3 C1 H1 108.5 . . ?
C3 C1 C2 110.8(6) . . ?
Cs1 C2 Cs2 45.68(7) . . ?
Cs1 C2 H2A 72.0 . . ?
Cs1 C2 H2B 120.3 . . ?
Cs1 C2 H2C 126.6 . . ?
Cs2 C2 H2A 51.4 . . ?
Cs2 C2 H2B 156.2 . . ?
Cs2 C2 H2C 91.9 . . ?
C1 C2 Cs1 37.6(4) . . ?
C1 C2 Cs2 71.1(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 Cs1 95.5(4) . . ?
C4 C3 Cs1 82.3(5) . . ?
C4 C3 C1 120.4(7) . . ?
C8 C3 Cs1 91.4(5) . . ?
C8 C3 C1 120.4(8) . . ?
C8 C3 C4 119.2(8) . . ?
Cs1 C4 H4 101.7 . . ?
C3 C4 Cs1 74.6(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 Cs1 93.6(5) . . ?
C5 C4 C3 119.9(9) . . ?
C5 C4 H4 120.1 . . ?
Cs1 C5 H5 111.7 . . ?
C4 C5 Cs1 65.6(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 Cs1 92.6(6) . . ?
C6 C5 C4 120.3(10) . . ?
C6 C5 H5 119.8 . . ?
Cs1 C6 H6 126.1 . . ?
C5 C6 Cs1 68.6(6) . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.7(9) . . ?
C7 C6 Cs1 77.4(6) . . ?
C7 C6 H6 119.7 . . ?
Cs1 C7 H7 121.9 . . ?
C6 C7 Cs1 83.5(6) . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(9) . . ?
C8 C7 Cs1 65.7(5) . . ?
C8 C7 H7 119.8 . . ?
Cs1 C8 H8 108.1 . . ?
C3 C8 Cs1 67.1(4) . . ?
C3 C8 C7 119.5(9) . . ?
C3 C8 H8 120.2 . . ?
C7 C8 Cs1 94.4(6) . . ?
C7 C8 H8 120.2 . . ?
Cs1 C9 Cs1 133.64(15) . 3_646 ?
Cs1 C9 H9 125.5 . . ?
Cs1 C9 H9 89.0 3_646 . ?
Cs2 C9 Cs1 140.67(19) . 3_646 ?
Cs2 C9 Cs1 49.76(8) . . ?
Cs2 C9 H9 120.9 . . ?
N2 C9 Cs1 154.3(4) . 3_646 ?
N2 C9 Cs1 21.5(3) . . ?
N2 C9 Cs2 44.4(3) . . ?
N2 C9 H9 107.6 . . ?
N2 C9 C10 112.5(6) . . ?
N2 C9 C11 108.2(6) . . ?
C10 C9 Cs1 42.3(4) . 3_646 ?
C10 C9 Cs1 93.8(4) . . ?
C10 C9 Cs2 130.2(5) . . ?
C10 C9 H9 107.6 . . ?
C10 C9 C11 113.1(6) . . ?
C11 C9 Cs1 108.6(4) . . ?
C11 C9 Cs1 84.2(4) . 3_646 ?
C11 C9 Cs2 63.8(4) . . ?
C11 C9 H9 107.6 . . ?
Cs1 C10 Cs2 136.85(19) 3_646 . ?
Cs1 C10 H10B 14.8 3_646 . ?
Cs1 C10 H10A 105.7 3_646 . ?
Cs1 C10 H10C 98.3 3_646 . ?
Cs2 C10 H10B 129.2 . . ?
Cs2 C10 H10A 117.1 . . ?
Cs2 C10 H10C 73.5 . . ?
C9 C10 Cs1 123.5(5) . 3_646 ?
C9 C10 Cs2 36.5(4) . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10B C10 H10A 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
C9 C11 Cs2 93.4(4) . . ?
C12 C11 Cs2 95.6(5) . . ?
C12 C11 C9 124.3(7) . . ?
C12 C11 C16 117.0(8) . . ?
C16 C11 Cs2 80.1(4) . . ?
C16 C11 C9 118.7(7) . . ?
Cs1 C12 H12 63.5 3_646 . ?
Cs2 C12 Cs1 150.3(2) . 3_646 ?
Cs2 C12 H12 108.3 . . ?
C11 C12 Cs1 94.1(5) . 3_646 ?
C11 C12 Cs2 64.0(5) . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.3(9) . . ?
C13 C12 Cs1 111.5(6) . 3_646 ?
C13 C12 Cs2 97.5(6) . . ?
C13 C12 H12 119.4 . . ?
Cs2 C13 H13 124.6 . . ?
C12 C13 Cs2 64.0(6) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 Cs2 83.2(7) . . ?
C14 C13 C12 121.4(10) . . ?
C14 C13 H13 119.3 . . ?
Cs2 C14 H14 125.9 . . ?
C13 C14 Cs2 78.6(6) . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.7(9) . . ?
C15 C14 Cs2 66.5(5) . . ?
C15 C14 H14 120.7 . . ?
Cs2 C15 H15 112.8 . . ?
C14 C15 Cs2 95.1(6) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 Cs2 61.2(5) . . ?
C16 C15 C14 119.3(9) . . ?
C16 C15 H15 120.3 . . ?
Cs2 C16 H16 94.0 . . ?
C11 C16 Cs2 77.1(4) . . ?
C11 C16 H16 118.8 . . ?
C15 C16 Cs2 99.0(5) . . ?
C15 C16 C11 122.3(9) . . ?
C15 C16 H16 118.8 . . ?
Cs1 C17 H17 133.3 . . ?
Cs2 C17 Cs1 54.79(9) . . ?
Cs2 C17 H17 122.1 . . ?
N3 C17 Cs1 28.7(3) . . ?
N3 C17 Cs2 48.9(3) . . ?
N3 C17 H17 108.6 . . ?
N3 C17 C18 109.6(6) . . ?
N3 C17 C19 107.4(6) . . ?
C18 C17 Cs1 85.6(4) . . ?
C18 C17 Cs2 128.8(5) . . ?
C18 C17 H17 108.6 . . ?
C18 C17 C19 114.0(6) . . ?
C19 C17 Cs1 105.0(4) . . ?
C19 C17 Cs2 58.4(4) . . ?
C19 C17 H17 108.6 . . ?
Cs1 C18 Cs2 47.14(7) . . ?
Cs1 C18 H18A 46.4 . . ?
Cs1 C18 H18B 152.6 . . ?
Cs1 C18 H18C 93.4 . . ?
Cs2 C18 H18A 71.7 . . ?
Cs2 C18 H18B 120.6 . . ?
Cs2 C18 H18C 126.5 . . ?
C17 C18 Cs1 75.1(4) . . ?
C17 C18 Cs2 37.9(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Cs2 C19 Cs1 50.60(10) . . ?
C17 C19 Cs1 58.0(4) . . ?
C17 C19 Cs2 99.6(4) . . ?
C20 C19 Cs1 83.2(5) . . ?
C20 C19 Cs2 81.6(5) . . ?
C20 C19 C17 122.3(7) . . ?
C20 C19 C24 117.8(8) . . ?
C24 C19 Cs1 126.6(5) . . ?
C24 C19 Cs2 82.6(5) . . ?
C24 C19 C17 119.5(7) . . ?
Cs1 C20 H20 64.7 . . ?
Cs2 C20 Cs1 50.20(10) . . ?
Cs2 C20 H20 110.3 . . ?
C19 C20 Cs1 81.1(4) . . ?
C19 C20 Cs2 75.7(5) . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 122.0(9) . . ?
C21 C20 Cs1 124.7(6) . . ?
C21 C20 Cs2 84.9(5) . . ?
C21 C20 H20 119.0 . . ?
Cs2 C21 H21 114.0 . . ?
C20 C21 Cs2 73.1(5) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 Cs2 82.8(5) . . ?
C22 C21 C20 118.5(9) . . ?
C22 C21 H21 120.7 . . ?
Cs2 C22 H22 117.8 . . ?
C21 C22 Cs2 75.9(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 Cs2 77.3(5) . . ?
C23 C22 C21 120.6(9) . . ?
C23 C22 H22 119.7 . . ?
Cs2 C23 H23 116.1 . . ?
C22 C23 Cs2 81.8(5) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.7(9) . . ?
C24 C23 Cs2 73.0(5) . . ?
C24 C23 H23 119.6 . . ?
Cs2 C24 H24 110.4 . . ?
C19 C24 Cs2 74.6(5) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 Cs2 85.3(5) . . ?
C23 C24 C19 120.3(9) . . ?
C23 C24 H24 119.8 . . ?
Cs1 C25 Cs2 54.00(10) . . ?
Cs1 C25 H25 117.2 . . ?
Cs2 C25 H25 133.4 . . ?
N4 C25 Cs1 46.4(3) . . ?
N4 C25 Cs2 27.9(3) . . ?
N4 C25 H25 108.6 . . ?
N4 C25 C26 111.6(7) . . ?
N4 C25 C27 107.7(6) . . ?
C26 C25 Cs1 133.4(5) . . ?
C26 C25 Cs2 88.6(5) . . ?
C26 C25 H25 108.6 . . ?
C27 C25 Cs1 61.6(4) . . ?
C27 C25 Cs2 103.9(4) . . ?
C27 C25 H25 108.6 . . ?
C27 C25 C26 111.7(6) . . ?
Cs2 C26 H26A 55.8 . . ?
Cs2 C26 H26B 163.4 . . ?
Cs2 C26 H26C 84.5 . . ?
C25 C26 Cs2 72.6(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Cs1 C27 Cs2 49.84(9) . . ?
C25 C27 Cs1 96.5(4) . . ?
C25 C27 Cs2 59.3(4) . . ?
C28 C27 Cs1 97.8(5) . . ?
C28 C27 Cs2 144.3(5) . . ?
C28 C27 C25 121.8(7) . . ?
C28 C27 C32 117.7(7) . . ?
C32 C27 Cs1 71.6(4) . . ?
C32 C27 Cs2 70.9(4) . . ?
C32 C27 C25 120.4(7) . . ?
Cs1 C28 H28 117.0 . . ?
C27 C28 Cs1 62.1(4) . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.5(7) . . ?
C29 C28 Cs1 91.4(5) . . ?
C29 C28 H28 119.3 . . ?
Cs1 C29 H29 127.2 . . ?
C28 C29 Cs1 69.5(5) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 Cs1 75.1(5) . . ?
C30 C29 C28 119.8(8) . . ?
C30 C29 H29 120.1 . . ?
Cs1 C30 H30 122.4 . . ?
C29 C30 Cs1 85.8(5) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 Cs1 62.0(4) . . ?
C31 C30 C29 119.1(8) . . ?
C31 C30 H30 120.5 . . ?
Cs1 C31 H31 104.2 . . ?
C30 C31 Cs1 98.6(5) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 Cs1 66.8(4) . . ?
C32 C31 C30 120.2(7) . . ?
C32 C31 H31 119.9 . . ?
Cs1 C32 Cs2 53.36(10) . . ?
Cs1 C32 H32 93.4 . . ?
Cs2 C32 H32 44.8 . . ?
C27 C32 Cs1 85.4(4) . . ?
C27 C32 Cs2 93.2(4) . . ?
C27 C32 H32 119.1 . . ?
C31 C32 Cs1 91.2(5) . . ?
C31 C32 Cs2 129.4(5) . . ?
C31 C32 C27 121.8(7) . . ?
C31 C32 H32 119.1 . . ?
P1 C33 Cs2 52.5(2) . . ?
C34 C33 Cs2 72.9(5) . . ?
C34 C33 P1 117.0(6) . . ?
C34 C33 C38 117.7(7) . . ?
C38 C33 Cs2 145.8(5) . . ?
C38 C33 P1 125.0(6) . . ?
Cs2 C34 H34 42.7 . . ?
C33 C34 Cs2 89.6(5) . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.4(8) . . ?
C35 C34 Cs2 136.5(6) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.0(8) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.5(8) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.7(8) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.6(8) . . ?
C37 C38 H38 119.7 . . ?
P1 C39 Cs1 62.4(2) . . ?
C40 C39 Cs1 144.7(5) . . ?
C40 C39 P1 126.2(6) . . ?
C44 C39 Cs1 63.2(5) . . ?
C44 C39 P1 115.8(6) . . ?
C44 C39 C40 117.7(7) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(8) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(8) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 120.7 . . ?
C43 C42 C41 118.7(8) . . ?
C43 C42 H42 120.7 . . ?
Cs1 C43 H43 89.3 . . ?
C42 C43 Cs1 139.4(6) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 Cs1 41.7(5) . . ?
C44 C43 C42 121.0(8) . . ?
C44 C43 H43 119.5 . . ?
Cs1 C44 H44 43.2 . . ?
C39 C44 Cs1 98.3(5) . . ?
C39 C44 H44 119.4 . . ?
C43 C44 Cs1 124.8(6) . . ?
C43 C44 C39 121.3(8) . . ?
C43 C44 H44 119.4 . . ?
P2 C45 Cs2 60.3(2) . . ?
C46 C45 Cs2 143.6(5) . . ?
C46 C45 P2 123.9(6) . . ?
C46 C45 C50 117.8(7) . . ?
C50 C45 Cs2 67.8(4) . . ?
C50 C45 P2 118.1(6) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 C45 121.3(8) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.9(8) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.6(7) . . ?
C49 C48 H48 120.2 . . ?
Cs2 C49 H49 94.0 . . ?
C48 C49 Cs2 134.7(5) . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.4(8) . . ?
C50 C49 Cs2 39.4(4) . . ?
C50 C49 H49 119.8 . . ?
Cs2 C50 H50 47.0 . . ?
C45 C50 Cs2 93.4(5) . . ?
C45 C50 H50 119.5 . . ?
C49 C50 Cs2 127.8(5) . . ?
C49 C50 C45 120.9(8) . . ?
C49 C50 H50 119.5 . . ?
P2 C51 Cs1 55.8(2) . . ?
C52 C51 Cs1 159.2(5) . . ?
C52 C51 P2 124.9(6) . . ?
C52 C51 C56 117.3(7) . . ?
C56 C51 Cs1 65.6(4) . . ?
C56 C51 P2 117.7(6) . . ?
C51 C52 H52 118.8 . . ?
C51 C52 C53 122.4(7) . . ?
C53 C52 H52 118.8 . . ?
C52 C53 H53 120.4 . . ?
C52 C53 C54 119.2(7) . . ?
C54 C53 H53 120.4 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(7) . . ?
C55 C54 H54 120.2 . . ?
Cs1 C55 H55 91.1 . . ?
C54 C55 Cs1 144.2(5) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 Cs1 34.0(4) . . ?
C56 C55 C54 119.7(7) . . ?
C56 C55 H55 120.1 . . ?
Cs1 C56 H56 33.1 . . ?
C51 C56 Cs1 96.2(5) . . ?
C51 C56 H56 119.2 . . ?
C55 C56 Cs1 135.1(5) . . ?
C55 C56 C51 121.7(7) . . ?
C55 C56 H56 119.2 . . ?
N5 Cs3 N6 166.46(17) . 4_576 ?
N5 Cs3 C67 137.56(19) . 4_576 ?
N5 Cs3 C71 98.68(19) . 4_576 ?
N5 Cs3 C72 118.7(2) . 4_576 ?
N5 Cs3 C73 46.97(19) . . ?
N5 Cs3 C73 141.9(2) . 4_576 ?
N5 Cs3 C74 120.17(18) . 4_576 ?
N5 Cs3 C74 64.26(18) . . ?
N5 Cs3 C78 56.4(2) . . ?
N5 Cs3 C80 123.43(18) . 4_576 ?
N5 Cs3 H80 122.6(12) . 4_576 ?
N6 Cs3 C67 42.28(18) 4_576 4_576 ?
N6 Cs3 C71 78.00(19) 4_576 4_576 ?
N6 Cs3 C72 56.2(2) 4_576 4_576 ?
N6 Cs3 C73 119.65(19) 4_576 . ?
N6 Cs3 C73 50.05(19) 4_576 4_576 ?
N6 Cs3 C74 70.03(18) 4_576 4_576 ?
N6 Cs3 C74 103.40(17) 4_576 . ?
N6 Cs3 C78 110.6(2) 4_576 . ?
N6 Cs3 C80 50.07(17) 4_576 4_576 ?
N6 Cs3 H80 47.6(12) 4_576 4_576 ?
C67 Cs3 C71 39.4(2) 4_576 4_576 ?
C67 Cs3 C74 89.06(19) 4_576 . ?
C67 Cs3 C78 119.7(2) 4_576 . ?
C67 Cs3 C80 91.03(19) 4_576 4_576 ?
C67 Cs3 H80 84.6(13) 4_576 4_576 ?
C71 Cs3 C74 58.9(2) 4_576 . ?
C71 Cs3 H80 105.8(13) 4_576 4_576 ?
C72 Cs3 C67 23.3(2) 4_576 4_576 ?
C72 Cs3 C71 22.3(2) 4_576 4_576 ?
C72 Cs3 C73 94.7(2) 4_576 4_576 ?
C72 Cs3 C73 87.4(2) 4_576 . ?
C72 Cs3 C74 117.9(2) 4_576 4_576 ?
C72 Cs3 C74 65.9(2) 4_576 . ?
C72 Cs3 C78 98.9(2) 4_576 . ?
C72 Cs3 C80 96.7(2) 4_576 4_576 ?
C72 Cs3 H80 85.9(13) 4_576 4_576 ?
C73 Cs3 C67 71.8(2) 4_576 4_576 ?
C73 Cs3 C67 110.6(2) . 4_576 ?
C73 Cs3 C71 78.3(2) . 4_576 ?
C73 Cs3 C71 109.3(2) 4_576 4_576 ?
C73 Cs3 C73 162.64(2) . 4_576 ?
C73 Cs3 C74 150.3(2) . 4_576 ?
C73 Cs3 C74 21.5(2) . . ?
C73 Cs3 C74 153.4(2) 4_576 . ?
C73 Cs3 C74 23.3(2) 4_576 4_576 ?
C73 Cs3 C78 22.97(19) . . ?
C73 Cs3 C78 140.50(19) 4_576 . ?
C73 Cs3 C80 64.84(19) 4_576 4_576 ?
C73 Cs3 C80 97.80(19) . 4_576 ?
C73 Cs3 H80 88.5(13) . 4_576 ?
C73 Cs3 H80 74.5(13) 4_576 4_576 ?
C74 Cs3 C67 94.9(2) 4_576 4_576 ?
C74 Cs3 C71 130.9(2) 4_576 4_576 ?
C74 Cs3 C74 163.59(3) 4_576 . ?
C74 Cs3 C78 129.23(19) 4_576 . ?
C74 Cs3 C80 65.92(19) 4_576 4_576 ?
C74 Cs3 H80 85.7(13) . 4_576 ?
C74 Cs3 H80 78.9(13) 4_576 4_576 ?
C78 Cs3 C71 96.3(2) . 4_576 ?
C78 Cs3 C74 37.59(19) . . ?
C78 Cs3 C80 76.8(2) . 4_576 ?
C78 Cs3 H80 69.8(12) . 4_576 ?
C80 Cs3 C71 117.8(2) 4_576 4_576 ?
C80 Cs3 C74 98.16(18) 4_576 . ?
C80 Cs3 H80 13.9(13) 4_576 4_576 ?
N5 P3 Cs3 160.3(3) . 4_476 ?
N5 P3 C73 99.5(4) . . ?
N5 P3 C79 114.5(4) . . ?
N6 P3 Cs3 58.0(3) . 4_476 ?
N6 P3 N5 124.5(4) . . ?
N6 P3 C73 112.8(4) . . ?
N6 P3 C79 101.1(4) . . ?
C73 P3 Cs3 64.8(3) . 4_476 ?
C79 P3 Cs3 81.8(3) . 4_476 ?
C79 P3 C73 102.7(4) . . ?
P3 N5 Cs3 114.3(3) . . ?
C57 N5 Cs3 125.8(5) . . ?
C57 N5 P3 118.6(6) . . ?
P3 N6 Cs3 97.8(3) . 4_476 ?
C65 N6 Cs3 110.0(5) . 4_476 ?
C65 N6 P3 122.1(6) . . ?
Cs3 C57 H57 145.0 . . ?
N5 C57 Cs3 37.5(4) . . ?
N5 C57 H57 107.5 . . ?
N5 C57 C58 108.6(8) . . ?
N5 C57 C59 115.2(7) . . ?
C58 C57 Cs3 89.3(6) . . ?
C58 C57 H57 107.5 . . ?
C59 C57 Cs3 94.3(5) . . ?
C59 C57 H57 107.5 . . ?
C59 C57 C58 110.2(7) . . ?
Cs3 C58 H58A 51.1 . . ?
Cs3 C58 H58B 154.9 . . ?
Cs3 C58 H58C 93.6 . . ?
C57 C58 Cs3 70.1(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 Cs3 65.9(5) . . ?
C60 C59 Cs3 57.2(5) . . ?
C60 C59 C57 122.9(8) . . ?
C64 C59 Cs3 172.0(6) . . ?
C64 C59 C57 120.2(8) . . ?
C64 C59 C60 116.9(8) . . ?
Cs3 C60 H60 14.3 . . ?
C59 C60 Cs3 105.6(6) . . ?
C59 C60 H60 118.5 . . ?
C59 C60 C61 123.0(9) . . ?
C61 C60 Cs3 131.0(7) . . ?
C61 C60 H60 118.5 . . ?
Cs3 C61 H61 84.2 . . ?
C60 C61 Cs3 36.8(6) . . ?
C60 C61 H61 120.8 . . ?
C62 C61 Cs3 154.6(7) . . ?
C62 C61 C60 118.5(10) . . ?
C62 C61 H61 120.8 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.4(9) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 120.3 . . ?
C62 C63 C64 119.4(9) . . ?
C64 C63 H63 120.3 . . ?
C59 C64 C63 121.8(9) . . ?
C59 C64 H64 119.1 . . ?
C63 C64 H64 119.1 . . ?
Cs3 C65 H65 120.7 4_476 . ?
N6 C65 Cs3 49.8(4) . 4_476 ?
N6 C65 H65 108.5 . . ?
N6 C65 C66 109.7(7) . . ?
N6 C65 C67 110.4(7) . . ?
C66 C65 Cs3 130.4(6) . 4_476 ?
C66 C65 H65 108.5 . . ?
C66 C65 C67 111.3(7) . . ?
C67 C65 Cs3 60.6(4) . 4_476 ?
C67 C65 H65 108.5 . . ?
Cs2 C66 H66A 74.0 4_466 . ?
Cs2 C66 H66B 93.1 4_466 . ?
Cs2 C66 H66C 47.7 4_466 . ?
Cs3 C66 Cs2 134.48(19) 4_476 4_466 ?
Cs3 C66 H66A 72.9 4_476 . ?
Cs3 C66 H66B 127.1 4_476 . ?
Cs3 C66 H66C 119.4 4_476 . ?
C65 C66 Cs2 153.5(5) . 4_466 ?
C65 C66 Cs3 36.8(4) . 4_476 ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 Cs3 97.3(4) . 4_476 ?
C68 C67 Cs3 100.8(6) . 4_476 ?
C68 C67 C65 122.9(8) . . ?
C68 C67 C72 116.8(8) . . ?
C72 C67 Cs3 69.8(5) . 4_476 ?
C72 C67 C65 120.3(8) . . ?
Cs3 C68 H68 118.5 4_476 . ?
C67 C68 Cs3 59.8(5) . 4_476 ?
C67 C68 H68 118.7 . . ?
C67 C68 C69 122.6(9) . . ?
C69 C68 Cs3 92.6(6) . 4_476 ?
C69 C68 H68 118.7 . . ?
Cs3 C69 H69 130.4 4_476 . ?
C68 C69 Cs3 68.9(6) . 4_476 ?
C68 C69 H69 119.8 . . ?
C68 C69 C70 120.3(10) . . ?
C70 C69 Cs3 73.5(6) . 4_476 ?
C70 C69 H69 119.8 . . ?
Cs3 C70 H70 121.2 4_476 . ?
C69 C70 Cs3 87.9(6) . 4_476 ?
C69 C70 H70 120.5 . . ?
C71 C70 Cs3 60.7(5) . 4_476 ?
C71 C70 C69 119.0(9) . . ?
C71 C70 H70 120.5 . . ?
Cs3 C71 H71 104.1 4_476 . ?
C70 C71 Cs3 100.4(6) . 4_476 ?
C70 C71 H71 119.7 . . ?
C70 C71 C72 120.5(9) . . ?
C72 C71 Cs3 65.0(5) . 4_476 ?
C72 C71 H71 119.7 . . ?
Cs3 C72 H72 90.4 4_476 . ?
C67 C72 Cs3 86.9(5) . 4_476 ?
C67 C72 H72 119.6 . . ?
C71 C72 Cs3 92.7(6) . 4_476 ?
C71 C72 C67 120.8(9) . . ?
C71 C72 H72 119.6 . . ?
Cs3 C73 Cs3 174.1(3) . 4_476 ?
P3 C73 Cs3 94.2(3) . . ?
P3 C73 Cs3 86.5(3) . 4_476 ?
C74 C73 Cs3 80.4(5) . 4_476 ?
C74 C73 Cs3 94.5(6) . . ?
C74 C73 P3 125.0(6) . . ?
C78 C73 Cs3 83.7(6) . . ?
C78 C73 Cs3 101.1(6) . 4_476 ?
C78 C73 P3 118.2(7) . . ?
C78 C73 C74 116.8(8) . . ?
Cs3 C74 Cs3 140.3(2) 4_476 . ?
Cs3 C74 H74 90.3 4_476 . ?
Cs3 C74 H74 106.0 . . ?
C73 C74 Cs3 64.0(5) . . ?
C73 C74 Cs3 76.4(5) . 4_476 ?
C73 C74 H74 119.1 . . ?
C75 C74 Cs3 99.9(6) . . ?
C75 C74 Cs3 103.3(6) . 4_476 ?
C75 C74 C73 121.8(8) . . ?
C75 C74 H74 119.1 . . ?
Cs3 C75 Cs3 112.0(2) 4_476 . ?
Cs3 C75 H75 112.1 4_476 . ?
Cs3 C75 H75 123.1 . . ?
C74 C75 Cs3 57.6(5) . 4_476 ?
C74 C75 Cs3 61.9(5) . . ?
C74 C75 H75 119.9 . . ?
C74 C75 C76 120.1(9) . . ?
C76 C75 Cs3 85.7(6) . . ?
C76 C75 Cs3 99.3(7) . 4_476 ?
C76 C75 H75 119.9 . . ?
Cs3 C76 Cs3 102.11(19) . 4_476 ?
Cs3 C76 H76 129.7 4_476 . ?
Cs3 C76 H76 128.0 . . ?
C75 C76 Cs3 63.1(6) . 4_476 ?
C75 C76 Cs3 76.0(6) . . ?
C75 C76 H76 120.2 . . ?
C77 C76 Cs3 79.1(6) . 4_476 ?
C77 C76 Cs3 67.8(6) . . ?
C77 C76 C75 119.7(9) . . ?
C77 C76 H76 120.2 . . ?
Cs3 C77 Cs3 108.3(2) . 4_476 ?
Cs3 C77 H77 126.5 4_476 . ?
Cs3 C77 H77 116.5 . . ?
C76 C77 Cs3 94.0(7) . . ?
C76 C77 Cs3 83.2(6) . 4_476 ?
C76 C77 H77 119.5 . . ?
C78 C77 Cs3 62.1(5) . 4_476 ?
C78 C77 Cs3 59.4(6) . . ?
C78 C77 C76 121.0(9) . . ?
C78 C77 H77 119.5 . . ?
Cs3 C78 Cs3 131.8(2) . 4_476 ?
Cs3 C78 H78 110.3 4_476 . ?
Cs3 C78 H78 95.3 . . ?
C73 C78 Cs3 58.6(5) . 4_476 ?
C73 C78 Cs3 73.3(5) . . ?
C73 C78 H78 119.7 . . ?
C77 C78 Cs3 100.2(6) . 4_476 ?
C77 C78 Cs3 101.3(7) . . ?
C77 C78 C73 120.6(9) . . ?
C77 C78 H78 119.7 . . ?
Cs3 C79 Cs3 102.66(15) 4_476 . ?
P3 C79 Cs3 71.3(2) . 4_476 ?
P3 C79 Cs3 53.8(2) . . ?
C80 C79 Cs3 64.5(4) . 4_476 ?
C80 C79 Cs3 165.6(5) . . ?
C80 C79 P3 122.7(6) . . ?
C84 C79 Cs3 67.5(5) . . ?
C84 C79 Cs3 142.4(5) . 4_476 ?
C84 C79 P3 119.2(6) . . ?
C84 C79 C80 118.1(7) . . ?
Cs3 C80 H80 48(4) 4_476 . ?
C79 C80 Cs3 95.0(5) . 4_476 ?
C79 C80 H80 122(4) . . ?
C81 C80 Cs3 124.8(6) . 4_476 ?
C81 C80 C79 120.9(8) . . ?
C81 C80 H80 117(4) . . ?
Cs3 C81 H81 94.0 4_476 . ?
C80 C81 Cs3 40.9(4) . 4_476 ?
C80 C81 H81 119.9 . . ?
C80 C81 C82 120.2(8) . . ?
C82 C81 Cs3 133.3(5) . 4_476 ?
C82 C81 H81 119.9 . . ?
C81 C82 H82 120.1 . . ?
C83 C82 C81 119.7(8) . . ?
C83 C82 H82 120.1 . . ?
C82 C83 H83 120.0 . . ?
C82 C83 C84 120.0(8) . . ?
C84 C83 H83 120.0 . . ?
Cs3 C84 H84 28.3 . . ?
C79 C84 Cs3 95.9(5) . . ?
C79 C84 C83 121.0(8) . . ?
C79 C84 H84 119.5 . . ?
C83 C84 Cs3 139.8(6) . . ?
C83 C84 H84 119.5 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
