# 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_TMA
_database_code_depnum_ccdc_archive 'CCDC 1892629'
loop_
_audit_author_name
_audit_author_address
'Dan Zhang'
;Northwest University
China
;
_audit_update_record             
;
2019-01-22 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_audit_creation_date             2018-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_formula_moiety         
'2(O4 P), 2(C50 H44 N14 O10), 4(C4 H12 N), C4 N, C8 N, C2 H3 N'
_chemical_formula_sum            'C124.50 H160.75 N34.25 O26 P2'
_chemical_formula_weight         2615.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.5380(8)
_cell_length_b                   15.2994(7)
_cell_length_c                   51.669(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.6020(10)
_cell_angle_gamma                90
_cell_volume                     16970.9(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.86
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1753 before and 0.0805 after correction.
The Ratio of minimum to maximum transmission is 0.8387.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_description       BIOCK
_exptl_crystal_F_000             5542
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.6250
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            287127
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.068
_diffrn_reflns_theta_max         25.068
_diffrn_reflns_theta_min         1.548
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture photon II '
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20147
_reflns_number_total             30060
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.786
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1703
_refine_ls_number_reflns         30060
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0916
_refine_ls_restrained_S_all      1.061
_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)+(0.1831P)²+6.4424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2709
_refine_ls_wR_factor_ref         0.2966
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C29(H29A,H29B), C72(H72A,H72B), C79(H79A,H79B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2A), N3(H3A), N4(H4), N5(H5A), N6(H6A), N7(H7), N8(H8), N9(H9A),
 N10(H10A), N11(H11A), N12(H12A), N13(H13), C2(H2), C3(H3), C5(H5), C6(H6),
 C9(H9), C10(H10), C11(H11), C12(H12), C16(H16), C17(H17), C18(H18), C19(H19),
 C24(H24), C25(H25), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34), C35(H35),
  C39(H39), C40(H40), C41(H41), C42(H42), C46(H46), C47(H47), C49(H49),
 C50(H50), N16(H16A), N17(H17A), N18(H18A), N19(H19A), N20(H20), N21(H21),
 N22(H22), N23(H23), N24(H24A), N25(H25A), N26(H26), N27(H27A), C52(H52),
 C53(H53), C55(H55), C56(H56), C59(H59), C60(H60), C61(H61), C62(H62), C66(H66),
  C67(H67), C68(H68), C69(H69), C74(H74), C75(H75), C77(H77), C78(H78),
 C82(H82), C83(H83), C84(H84), C85(H85), C89(H89), C90(H90), C91(H91), C92(H92),
  C96(H96), C97(H97), C99(H99), C100(H100)
2.c Idealised Me refined as rotating group:
 C101(H10B,H10C,H10D), C102(H10E,H10F,H10G), C103(H10H,H10I,H10J), C104(H10K,
 H10L,H10M), C105(H10N,H10O,H10P), C106(H10Q,H10R,H10S), C107(H10T,H10U,H10V),
 C108(H10W,H10X,H10Y), C109(H,H10Z,HA), C110(H11B,H11C,H11D), C111(H11E,H11F,
 H11G), C112(H11H,H11I,H11J), C117(H11K,H11L,H11M), C118(H11N,H11O,H11P),
 C119(H11Q,H11R,H11S), C120(H12B,H12C,H12D), C125(H12E,H12F,H12G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.45320(4) 0.70492(6) 0.37391(2) 0.0388(2) Uani 1 1 d . . . . .
O21 O 0.41886(10) 0.78543(15) 0.38355(5) 0.0443(6) Uani 1 1 d . . . . .
O22 O 0.41451(10) 0.66489(15) 0.35045(5) 0.0443(6) Uani 1 1 d . . . . .
O23 O 0.46258(11) 0.63787(15) 0.39612(4) 0.0432(5) Uani 1 1 d . . . . .
O24 O 0.51708(10) 0.73256(14) 0.36563(4) 0.0386(5) Uani 1 1 d . . . . .
P2 P 0.85947(4) 0.35734(6) 0.39831(2) 0.0410(2) Uani 1 1 d . . . . .
O25 O 0.79427(10) 0.32492(15) 0.40408(5) 0.0461(6) Uani 1 1 d . . . . .
O26 O 0.87180(11) 0.33153(16) 0.37044(5) 0.0483(6) Uani 1 1 d . . . . .
O27 O 0.90857(10) 0.31263(15) 0.41758(5) 0.0457(6) Uani 1 1 d . . . . .
O28 O 0.86290(10) 0.45713(14) 0.40139(5) 0.0417(5) Uani 1 1 d . . . . .
O1 O 0.1498(3) 0.5864(6) 0.23551(12) 0.182(3) Uani 1 1 d . . . . .
O2 O 0.2364(3) 0.5260(5) 0.23252(10) 0.186(3) Uani 1 1 d . . . . .
O3 O 0.19697(13) 0.7328(3) 0.36144(6) 0.0840(10) Uani 1 1 d . . . . .
O4 O 0.36838(14) 0.7146(2) 0.47229(6) 0.0785(9) Uani 1 1 d . . . . .
O5 O 0.64827(11) 0.78641(18) 0.44557(5) 0.0524(6) Uani 1 1 d . . . . .
O6 O 0.81220(16) 0.5739(2) 0.31153(7) 0.0851(10) Uani 1 1 d . . . . .
O7 O 0.68770(14) 0.1784(2) 0.33120(6) 0.0764(9) Uani 1 1 d . . . . .
O8 O 0.82042(13) 0.02328(18) 0.43429(7) 0.0691(8) Uani 1 1 d . . . . .
O9 O 1.15517(14) 0.0532(2) 0.48507(6) 0.0727(8) Uani 1 1 d . . . . .
O10 O 1.11182(14) -0.0735(2) 0.48926(6) 0.0741(9) Uani 1 1 d . . . . .
N1 N 0.2012(3) 0.5649(7) 0.24505(14) 0.191(4) Uani 1 1 d . . . . .
N2 N 0.28677(15) 0.6997(3) 0.34228(7) 0.0638(9) Uani 1 1 d . . . . .
H2A H 0.3277 0.6996 0.3449 0.077 Uiso 1 1 calc R . . . .
N3 N 0.29007(15) 0.7705(3) 0.38114(7) 0.0650(9) Uani 1 1 d . . . . .
H3A H 0.3306 0.7705 0.3799 0.078 Uiso 1 1 calc R . . . .
N4 N 0.35783(14) 0.7513(2) 0.42914(6) 0.0559(8) Uani 1 1 d . . . . .
H4 H 0.3751 0.7444 0.4144 0.067 Uiso 1 1 calc R . . . .
N5 N 0.44474(15) 0.6819(2) 0.44587(6) 0.0549(8) Uani 1 1 d . . . . .
H5A H 0.4511 0.6734 0.4295 0.066 Uiso 1 1 calc R . . . .
N6 N 0.56640(14) 0.6968(2) 0.43217(6) 0.0463(7) Uani 1 1 d . . . . .
H6A H 0.5437 0.6758 0.4187 0.056 Uiso 1 1 calc R . . . .
N7 N 0.61317(13) 0.7815(2) 0.40301(6) 0.0483(7) Uani 1 1 d . . . . .
H7 H 0.5850 0.7601 0.3914 0.058 Uiso 1 1 calc R . . . .
N8 N 0.85486(15) 0.5573(2) 0.35263(8) 0.0655(10) Uani 1 1 d . . . . .
H8 H 0.8636 0.5209 0.3656 0.079 Uiso 1 1 calc R . . . .
N9 N 0.82287(16) 0.4371(2) 0.32934(7) 0.0627(9) Uani 1 1 d . . . . .
H9A H 0.8339 0.4084 0.3437 0.075 Uiso 1 1 calc R . . . .
N10 N 0.76807(15) 0.2764(2) 0.33739(6) 0.0592(9) Uani 1 1 d . . . . .
H10A H 0.7957 0.2976 0.3492 0.071 Uiso 1 1 calc R . . . .
N11 N 0.73187(14) 0.2085(2) 0.37210(6) 0.0538(8) Uani 1 1 d . . . . .
H11A H 0.7610 0.2402 0.3805 0.065 Uiso 1 1 calc R . . . .
N12 N 0.78566(13) 0.15685(19) 0.42004(6) 0.0476(7) Uani 1 1 d . . . . .
H12A H 0.7957 0.2122 0.4185 0.057 Uiso 1 1 calc R . . . .
N13 N 0.88735(13) 0.13989(19) 0.43482(6) 0.0475(7) Uani 1 1 d . . . . .
H13 H 0.8902 0.1948 0.4300 0.057 Uiso 1 1 calc R . . . .
N14 N 1.11006(16) 0.0036(2) 0.48216(6) 0.0573(8) Uani 1 1 d . . . . .
C1 C 0.2219(3) 0.5956(6) 0.27134(12) 0.132(3) Uani 1 1 d . . . . .
C2 C 0.1814(3) 0.6356(9) 0.28623(18) 0.207(6) Uani 1 1 d . . . . .
H2 H 0.1390 0.6420 0.2799 0.249 Uiso 1 1 calc R . . . .
C3 C 0.2009(3) 0.6668(7) 0.31027(14) 0.156(4) Uani 1 1 d . . . . .
H3 H 0.1713 0.6909 0.3210 0.187 Uiso 1 1 calc R . . . .
C4 C 0.2614(2) 0.6640(4) 0.31898(9) 0.0719(13) Uani 1 1 d . . . . .
C5 C 0.3024(2) 0.6266(3) 0.30330(8) 0.0687(12) Uani 1 1 d . . . . .
H5 H 0.3455 0.6259 0.3089 0.082 Uiso 1 1 calc R . . . .
C6 C 0.2831(2) 0.5902(4) 0.27987(10) 0.0841(16) Uani 1 1 d . . . . .
H6 H 0.3120 0.5617 0.2697 0.101 Uiso 1 1 calc R . . . .
C7 C 0.25401(18) 0.7354(3) 0.36180(8) 0.0603(11) Uani 1 1 d . . . . .
C8 C 0.26735(19) 0.8083(3) 0.40375(9) 0.0655(11) Uani 1 1 d . . . . .
C9 C 0.2123(2) 0.8559(4) 0.40263(12) 0.0910(16) Uani 1 1 d . . . . .
H9 H 0.1891 0.8635 0.3864 0.109 Uiso 1 1 calc R . . . .
C10 C 0.1906(3) 0.8924(4) 0.42449(15) 0.100(2) Uani 1 1 d . . . . .
H10 H 0.1523 0.9235 0.4233 0.120 Uiso 1 1 calc R . . . .
C11 C 0.2242(2) 0.8836(4) 0.44775(14) 0.0906(17) Uani 1 1 d . . . . .
H11 H 0.2096 0.9094 0.4628 0.109 Uiso 1 1 calc R . . . .
C12 C 0.2789(2) 0.8381(3) 0.44960(11) 0.0777(14) Uani 1 1 d . . . . .
H12 H 0.3022 0.8337 0.4659 0.093 Uiso 1 1 calc R . . . .
C13 C 0.30117(18) 0.7977(3) 0.42792(9) 0.0606(11) Uani 1 1 d . . . . .
C14 C 0.38865(18) 0.7160(3) 0.45071(8) 0.0550(10) Uani 1 1 d . . . . .
C15 C 0.49378(19) 0.6586(3) 0.46421(7) 0.0536(9) Uani 1 1 d . . . . .
C16 C 0.4846(2) 0.6252(4) 0.48847(9) 0.0790(14) Uani 1 1 d . . . . .
H16 H 0.4433 0.6161 0.4931 0.095 Uiso 1 1 calc R . . . .
C17 C 0.5347(3) 0.6047(4) 0.50627(9) 0.0880(16) Uani 1 1 d . . . . .
H17 H 0.5277 0.5867 0.5234 0.106 Uiso 1 1 calc R . . . .
C18 C 0.5937(2) 0.6106(3) 0.49878(8) 0.0669(12) Uani 1 1 d . . . . .
H18 H 0.6280 0.5938 0.5104 0.080 Uiso 1 1 calc R . . . .
C19 C 0.6036(2) 0.6408(2) 0.47448(7) 0.0554(10) Uani 1 1 d . . . . .
H19 H 0.6450 0.6441 0.4694 0.067 Uiso 1 1 calc R . . . .
C20 C 0.55457(17) 0.6665(2) 0.45726(7) 0.0464(8) Uani 1 1 d . . . . .
C21 C 0.61145(15) 0.7573(2) 0.42789(7) 0.0428(8) Uani 1 1 d . . . . .
C22 C 0.65977(16) 0.8419(3) 0.39432(7) 0.0501(9) Uani 1 1 d . . . . .
H22A H 0.6750 0.8795 0.4091 0.060 Uiso 1 1 calc R . . . .
H22B H 0.6399 0.8801 0.3806 0.060 Uiso 1 1 calc R . . . .
C23 C 0.71468(15) 0.7959(3) 0.38387(7) 0.0476(9) Uani 1 1 d . . . . .
C24 C 0.7567(3) 0.7550(7) 0.40014(11) 0.174(5) Uani 1 1 d . . . . .
H24 H 0.7528 0.7578 0.4183 0.208 Uiso 1 1 calc R . . . .
C25 C 0.8062(3) 0.7080(7) 0.39090(14) 0.188(5) Uani 1 1 d . . . . .
H25 H 0.8346 0.6790 0.4030 0.225 Uiso 1 1 calc R . . . .
C26 C 0.81491(16) 0.7026(3) 0.36557(9) 0.0580(11) Uani 1 1 d . . . . .
C27 C 0.7748(2) 0.7478(3) 0.34961(8) 0.0669(12) Uani 1 1 d . . . . .
H27 H 0.7803 0.7490 0.3316 0.080 Uiso 1 1 calc R . . . .
C28 C 0.7251(2) 0.7933(3) 0.35893(8) 0.0694(13) Uani 1 1 d . . . . .
H28 H 0.6975 0.8239 0.3469 0.083 Uiso 1 1 calc R . . . .
C29 C 0.86806(18) 0.6492(3) 0.35627(11) 0.0698(13) Uani 1 1 d . . . . .
H29A H 0.8795 0.6738 0.3396 0.084 Uiso 1 1 calc R . . . .
H29B H 0.9046 0.6554 0.3690 0.084 Uiso 1 1 calc R . . . .
C30 C 0.82919(19) 0.5255(3) 0.32956(9) 0.0622(11) Uani 1 1 d . . . . .
C31 C 0.7998(2) 0.3884(4) 0.30752(9) 0.0705(12) Uani 1 1 d . . . . .
C32 C 0.8053(3) 0.4162(4) 0.28234(11) 0.0956(18) Uani 1 1 d . . . . .
H32 H 0.8251 0.4704 0.2794 0.115 Uiso 1 1 calc R . . . .
C33 C 0.7824(3) 0.3664(6) 0.26125(11) 0.115(2) Uani 1 1 d . . . . .
H33 H 0.7870 0.3860 0.2441 0.138 Uiso 1 1 calc R . . . .
C34 C 0.7531(4) 0.2885(6) 0.26538(12) 0.121(2) Uani 1 1 d . . . . .
H34 H 0.7349 0.2565 0.2510 0.146 Uiso 1 1 calc R . . . .
C35 C 0.7499(3) 0.2564(5) 0.28992(10) 0.0941(17) Uani 1 1 d . . . . .
H35 H 0.7325 0.2002 0.2923 0.113 Uiso 1 1 calc R . . . .
C36 C 0.7718(2) 0.3057(4) 0.31154(9) 0.0706(12) Uani 1 1 d . . . . .
C37 C 0.72564(18) 0.2183(3) 0.34572(8) 0.0578(10) Uani 1 1 d . . . . .
C38 C 0.69729(16) 0.1538(2) 0.38737(8) 0.0486(9) Uani 1 1 d . . . . .
C39 C 0.63701(18) 0.1256(3) 0.37962(9) 0.0607(11) Uani 1 1 d . . . . .
H39 H 0.6182 0.1407 0.3630 0.073 Uiso 1 1 calc R . . . .
C40 C 0.60470(19) 0.0752(3) 0.39649(10) 0.0679(12) Uani 1 1 d . . . . .
H40 H 0.5637 0.0562 0.3911 0.081 Uiso 1 1 calc R . . . .
C41 C 0.6303(2) 0.0526(3) 0.42031(10) 0.0666(11) Uani 1 1 d . . . . .
H41 H 0.6074 0.0185 0.4316 0.080 Uiso 1 1 calc R . . . .
C42 C 0.68991(19) 0.0799(3) 0.42793(9) 0.0589(10) Uani 1 1 d . . . . .
H42 H 0.7081 0.0639 0.4446 0.071 Uiso 1 1 calc R . . . .
C43 C 0.72406(16) 0.1302(2) 0.41172(8) 0.0470(9) Uani 1 1 d . . . . .
C44 C 0.82995(16) 0.1001(2) 0.43040(7) 0.0477(9) Uani 1 1 d . . . . .
C45 C 0.94088(16) 0.1009(2) 0.44624(7) 0.0447(8) Uani 1 1 d . . . . .
C46 C 0.99483(17) 0.1528(3) 0.44862(8) 0.0534(9) Uani 1 1 d . . . . .
H46 H 0.9932 0.2106 0.4419 0.064 Uiso 1 1 calc R . . . .
C47 C 1.04976(17) 0.1219(3) 0.46046(8) 0.0518(9) Uani 1 1 d . . . . .
H47 H 1.0857 0.1581 0.4623 0.062 Uiso 1 1 calc R . . . .
C48 C 1.05184(17) 0.0373(3) 0.46972(7) 0.0494(9) Uani 1 1 d . . . . .
C49 C 1.0008(2) -0.0152(3) 0.46710(9) 0.0614(11) Uani 1 1 d . . . . .
H49 H 1.0036 -0.0739 0.4731 0.074 Uiso 1 1 calc R . . . .
C50 C 0.94492(18) 0.0160(3) 0.45577(8) 0.0550(10) Uani 1 1 d . . . . .
H50 H 0.9092 -0.0206 0.4545 0.066 Uiso 1 1 calc R . . . .
O11 O 0.2451(2) 1.1566(3) 0.41548(10) 0.1239(17) Uani 1 1 d . . . . .
O12 O 0.2940(3) 1.2664(4) 0.39896(19) 0.223(4) Uani 1 1 d . . . . .
O13 O 0.50603(11) 1.03308(16) 0.33539(5) 0.0506(6) Uani 1 1 d . . . . .
O14 O 0.54257(14) 0.66682(19) 0.27569(5) 0.0615(7) Uani 1 1 d . . . . .
O15 O 0.42982(14) 0.35079(17) 0.35213(6) 0.0630(7) Uani 1 1 d . . . . .
O16 O 0.72732(11) 0.51351(17) 0.47317(5) 0.0498(6) Uani 1 1 d . . . . .
O17 O 1.01787(12) 0.54964(19) 0.46729(6) 0.0697(9) Uani 1 1 d . . . . .
O18 O 1.10000(13) 0.3199(3) 0.37152(6) 0.0819(10) Uani 1 1 d . . . . .
O19 O 1.0395(4) 0.2095(12) 0.24505(14) 0.416(12) Uani 1 1 d . . . . .
O20 O 0.9421(3) 0.2336(10) 0.24093(12) 0.307(8) Uani 1 1 d . . . . .
N15 N 0.2865(2) 1.1868(4) 0.40278(14) 0.120(2) Uani 1 1 d . . . . .
N16 N 0.45318(13) 0.95027(19) 0.36329(6) 0.0462(7) Uani 1 1 d . . . . .
H16A H 0.4500 0.8971 0.3695 0.055 Uiso 1 1 calc R . . . .
N17 N 0.53072(12) 0.88933(18) 0.34228(5) 0.0403(6) Uani 1 1 d . . . . .
H17A H 0.5221 0.8423 0.3511 0.048 Uiso 1 1 calc R . . . .
N18 N 0.54419(13) 0.73549(18) 0.31522(5) 0.0399(6) Uani 1 1 d . . . . .
H18A H 0.5285 0.7335 0.3304 0.048 Uiso 1 1 calc R . . . .
N19 N 0.48886(13) 0.61001(18) 0.30862(5) 0.0420(7) Uani 1 1 d . . . . .
H19A H 0.4822 0.6179 0.3250 0.050 Uiso 1 1 calc R . . . .
N20 N 0.42635(14) 0.4940(2) 0.33849(6) 0.0496(7) Uani 1 1 d . . . . .
H20 H 0.4254 0.5486 0.3438 0.059 Uiso 1 1 calc R . . . .
N21 N 0.42596(14) 0.4613(2) 0.38153(6) 0.0509(8) Uani 1 1 d . . . . .
H21 H 0.4207 0.5177 0.3839 0.061 Uiso 1 1 calc R . . . .
N22 N 0.73110(13) 0.4127(2) 0.44072(7) 0.0507(8) Uani 1 1 d . . . . .
H22 H 0.7480 0.3994 0.4263 0.061 Uiso 1 1 calc R . . . .
N23 N 0.79520(12) 0.53090(19) 0.44155(6) 0.0440(7) Uani 1 1 d . . . . .
H23 H 0.8055 0.5107 0.4265 0.053 Uiso 1 1 calc R . . . .
N24 N 0.92388(12) 0.5354(2) 0.44371(6) 0.0473(7) Uani 1 1 d . . . . .
H24A H 0.9039 0.5045 0.4313 0.057 Uiso 1 1 calc R . . . .
N25 N 0.99520(12) 0.42793(19) 0.44248(6) 0.0443(7) Uani 1 1 d . . . . .
H25A H 0.9643 0.3997 0.4340 0.053 Uiso 1 1 calc R . . . .
N26 N 1.02911(14) 0.3220(2) 0.40205(6) 0.0535(8) Uani 1 1 d . . . . .
H26 H 0.9892 0.3197 0.4045 0.064 Uiso 1 1 calc R . . . .
N27 N 0.99567(15) 0.2983(2) 0.35983(7) 0.0614(9) Uani 1 1 d . . . . .
H27A H 0.9585 0.3017 0.3657 0.074 Uiso 1 1 calc R . . . .
N28 N 0.9909(4) 0.2255(10) 0.25408(15) 0.266(7) Uani 1 1 d . . . . .
C51 C 0.3297(2) 1.1278(3) 0.39157(11) 0.0778(14) Uani 1 1 d . . . . .
C52 C 0.3236(2) 1.0393(3) 0.39628(9) 0.0667(12) Uani 1 1 d . . . . .
H52 H 0.2911 1.0178 0.4059 0.080 Uiso 1 1 calc R . . . .
C53 C 0.36559(19) 0.9840(3) 0.38661(8) 0.0586(10) Uani 1 1 d . . . . .
H53 H 0.3625 0.9232 0.3900 0.070 Uiso 1 1 calc R . . . .
C54 C 0.41280(16) 1.0133(2) 0.37195(7) 0.0471(8) Uani 1 1 d . . . . .
C55 C 0.41734(19) 1.1035(3) 0.36717(10) 0.0695(13) Uani 1 1 d . . . . .
H55 H 0.4489 1.1253 0.3571 0.083 Uiso 1 1 calc R . . . .
C56 C 0.3753(2) 1.1607(3) 0.37737(13) 0.0884(17) Uani 1 1 d . . . . .
H56 H 0.3782 1.2218 0.3745 0.106 Uiso 1 1 calc R . . . .
C57 C 0.49741(15) 0.9632(2) 0.34597(7) 0.0408(8) Uani 1 1 d . . . . .
C58 C 0.57865(14) 0.8837(2) 0.32496(6) 0.0387(7) Uani 1 1 d . . . . .
C59 C 0.62038(15) 0.9511(2) 0.32246(7) 0.0425(8) Uani 1 1 d . . . . .
H59 H 0.6166 1.0031 0.3323 0.051 Uiso 1 1 calc R . . . .
C60 C 0.66777(16) 0.9442(3) 0.30583(7) 0.0486(9) Uani 1 1 d . . . . .
H60 H 0.6955 0.9916 0.3039 0.058 Uiso 1 1 calc R . . . .
C61 C 0.67412(17) 0.8674(3) 0.29204(7) 0.0512(9) Uani 1 1 d . . . . .
H61 H 0.7065 0.8623 0.2807 0.061 Uiso 1 1 calc R . . . .
C62 C 0.63389(16) 0.7984(2) 0.29464(6) 0.0452(8) Uani 1 1 d . . . . .
H62 H 0.6393 0.7459 0.2853 0.054 Uiso 1 1 calc R . . . .
C63 C 0.58479(15) 0.8051(2) 0.31104(6) 0.0397(7) Uani 1 1 d . . . . .
C64 C 0.52673(15) 0.6705(2) 0.29795(6) 0.0401(8) Uani 1 1 d . . . . .
C65 C 0.45964(16) 0.5372(2) 0.29638(7) 0.0452(8) Uani 1 1 d . . . . .
C66 C 0.46005(19) 0.5214(3) 0.26972(7) 0.0523(9) Uani 1 1 d . . . . .
H66 H 0.4838 0.5580 0.2594 0.063 Uiso 1 1 calc R . . . .
C67 C 0.4258(2) 0.4521(3) 0.25817(8) 0.0612(11) Uani 1 1 d . . . . .
H67 H 0.4264 0.4415 0.2401 0.073 Uiso 1 1 calc R . . . .
C68 C 0.3913(2) 0.3995(3) 0.27303(8) 0.0639(12) Uani 1 1 d . . . . .
H68 H 0.3669 0.3538 0.2650 0.077 Uiso 1 1 calc R . . . .
C69 C 0.3915(2) 0.4120(3) 0.29924(9) 0.0617(11) Uani 1 1 d . . . . .
H69 H 0.3679 0.3741 0.3092 0.074 Uiso 1 1 calc R . . . .
C70 C 0.42603(17) 0.4800(2) 0.31172(7) 0.0490(9) Uani 1 1 d . . . . .
C71 C 0.42798(17) 0.4298(3) 0.35731(8) 0.0504(9) Uani 1 1 d . . . . .
C72 C 0.43234(17) 0.4033(3) 0.40379(8) 0.0535(9) Uani 1 1 d . . . . .
H72A H 0.4142 0.3459 0.3987 0.064 Uiso 1 1 calc R . . . .
H72B H 0.4079 0.4274 0.4176 0.064 Uiso 1 1 calc R . . . .
C73 C 0.49807(16) 0.3898(2) 0.41474(7) 0.0420(8) Uani 1 1 d . . . . .
C74 C 0.52682(16) 0.4504(2) 0.43180(7) 0.0470(8) Uani 1 1 d . . . . .
H74 H 0.5046 0.5014 0.4360 0.056 Uiso 1 1 calc R . . . .
C75 C 0.58585(17) 0.4387(3) 0.44271(7) 0.0525(9) Uani 1 1 d . . . . .
H75 H 0.6035 0.4814 0.4545 0.063 Uiso 1 1 calc R . . . .
C76 C 0.62029(15) 0.3673(2) 0.43721(7) 0.0443(8) Uani 1 1 d . . . . .
C77 C 0.5940(2) 0.3083(3) 0.41914(10) 0.0717(13) Uani 1 1 d . . . . .
H77 H 0.6176 0.2595 0.4142 0.086 Uiso 1 1 calc R . . . .
C78 C 0.5337(2) 0.3195(3) 0.40822(10) 0.0719(13) Uani 1 1 d . . . . .
H78 H 0.5166 0.2779 0.3960 0.086 Uiso 1 1 calc R . . . .
C79 C 0.68531(17) 0.3539(3) 0.45010(9) 0.0577(10) Uani 1 1 d . . . . .
H79A H 0.6842 0.3622 0.4691 0.069 Uiso 1 1 calc R . . . .
H79B H 0.6984 0.2930 0.4471 0.069 Uiso 1 1 calc R . . . .
C80 C 0.74910(15) 0.4881(2) 0.45340(7) 0.0426(8) Uani 1 1 d . . . . .
C81 C 0.82728(14) 0.6057(2) 0.45203(6) 0.0401(8) Uani 1 1 d . . . . .
C82 C 0.79534(16) 0.6778(2) 0.46046(7) 0.0460(8) Uani 1 1 d . . . . .
H82 H 0.7512 0.6761 0.4603 0.055 Uiso 1 1 calc R . . . .
C83 C 0.82714(17) 0.7521(3) 0.46910(7) 0.0501(9) Uani 1 1 d . . . . .
H83 H 0.8047 0.8012 0.4747 0.060 Uiso 1 1 calc R . . . .
C84 C 0.89109(17) 0.7553(3) 0.46967(8) 0.0517(9) Uani 1 1 d . . . . .
H84 H 0.9128 0.8059 0.4760 0.062 Uiso 1 1 calc R . . . .
C85 C 0.92376(16) 0.6845(2) 0.46095(7) 0.0484(9) Uani 1 1 d . . . . .
H85 H 0.9677 0.6879 0.4606 0.058 Uiso 1 1 calc R . . . .
C86 C 0.89258(15) 0.6085(2) 0.45271(7) 0.0428(8) Uani 1 1 d . . . . .
C87 C 0.98218(16) 0.5075(3) 0.45224(8) 0.0503(9) Uani 1 1 d . . . . .
C88 C 1.05410(15) 0.3860(2) 0.44474(7) 0.0461(8) Uani 1 1 d . . . . .
C89 C 1.09367(16) 0.3933(3) 0.46726(7) 0.0507(9) Uani 1 1 d . . . . .
H89 H 1.0807 0.4255 0.4816 0.061 Uiso 1 1 calc R . . . .
C90 C 1.15158(18) 0.3542(3) 0.46908(8) 0.0598(10) Uani 1 1 d . . . . .
H90 H 1.1793 0.3623 0.4841 0.072 Uiso 1 1 calc R . . . .
C91 C 1.16895(19) 0.3029(3) 0.44872(9) 0.0699(12) Uani 1 1 d . . . . .
H91 H 1.2088 0.2760 0.4499 0.084 Uiso 1 1 calc R . . . .
C92 C 1.12877(18) 0.2905(3) 0.42676(9) 0.0645(11) Uani 1 1 d . . . . .
H92 H 1.1400 0.2524 0.4134 0.077 Uiso 1 1 calc R . . . .
C93 C 1.07160(16) 0.3343(3) 0.42429(8) 0.0523(9) Uani 1 1 d . . . . .
C94 C 1.04563(18) 0.3136(3) 0.37750(9) 0.0628(11) Uani 1 1 d . . . . .
C95 C 0.9974(2) 0.2783(4) 0.33394(10) 0.0848(16) Uani 1 1 d . . . . .
C96 C 0.9414(2) 0.2747(4) 0.31866(10) 0.0807(15) Uani 1 1 d . . . . .
H96 H 0.9037 0.2839 0.3266 0.097 Uiso 1 1 calc R . . . .
C97 C 0.9387(3) 0.2585(5) 0.29291(11) 0.114(2) Uani 1 1 d . . . . .
H97 H 0.9002 0.2606 0.2825 0.137 Uiso 1 1 calc R . . . .
C98 C 0.9940(3) 0.2385(8) 0.28208(13) 0.159(4) Uani 1 1 d . . . . .
C99 C 1.0491(3) 0.2421(11) 0.29636(15) 0.229(7) Uani 1 1 d . . . . .
H99 H 1.0865 0.2313 0.2883 0.275 Uiso 1 1 calc R . . . .
C100 C 1.0521(3) 0.2609(8) 0.32240(13) 0.179(5) Uani 1 1 d . . . . .
H100 H 1.0911 0.2621 0.3324 0.214 Uiso 1 1 calc R . . . .
N29 N 0.64537(14) 0.5163(2) 0.36418(7) 0.0546(8) Uani 1 1 d . . . . .
C101 C 0.6590(3) 0.5826(4) 0.34430(12) 0.105(2) Uani 1 1 d . . . . .
H10B H 0.7024 0.6021 0.3474 0.157 Uiso 1 1 calc GR . . . .
H10C H 0.6311 0.6328 0.3455 0.157 Uiso 1 1 calc GR . . . .
H10D H 0.6526 0.5566 0.3270 0.157 Uiso 1 1 calc GR . . . .
C102 C 0.6585(10) 0.5582(8) 0.3905(2) 0.282(10) Uani 1 1 d . . . . .
H10E H 0.6323 0.6101 0.3917 0.423 Uiso 1 1 calc GR . . . .
H10F H 0.7025 0.5752 0.3928 0.423 Uiso 1 1 calc GR . . . .
H10G H 0.6493 0.5164 0.4040 0.423 Uiso 1 1 calc GR . . . .
C103 C 0.6867(4) 0.4461(5) 0.36483(19) 0.153(3) Uani 1 1 d . . . . .
H10H H 0.6676 0.3953 0.3725 0.229 Uiso 1 1 calc GR . . . .
H10I H 0.7250 0.4618 0.3753 0.229 Uiso 1 1 calc GR . . . .
H10J H 0.6966 0.4320 0.3471 0.229 Uiso 1 1 calc GR . . . .
C104 C 0.5824(4) 0.4969(12) 0.3613(4) 0.352(14) Uani 1 1 d . . . . .
H10K H 0.5757 0.4452 0.3502 0.527 Uiso 1 1 calc GR . . . .
H10L H 0.5596 0.5466 0.3532 0.527 Uiso 1 1 calc GR . . . .
H10M H 0.5674 0.4851 0.3783 0.527 Uiso 1 1 calc GR . . . .
N30 N 0.66552(18) 0.8886(3) 0.50732(9) 0.0848(13) Uani 1 1 d . . . . .
C105 C 0.5986(2) 0.8715(4) 0.50066(10) 0.0850(16) Uani 1 1 d . . . . .
H10N H 0.5939 0.8278 0.4868 0.127 Uiso 1 1 calc GR . . . .
H10O H 0.5779 0.9258 0.4948 0.127 Uiso 1 1 calc GR . . . .
H10P H 0.5797 0.8495 0.5160 0.127 Uiso 1 1 calc GR . . . .
C106 C 0.7000(2) 0.8060(3) 0.50993(10) 0.0749(13) Uani 1 1 d . . . . .
H10Q H 0.6811 0.7683 0.5225 0.112 Uiso 1 1 calc GR . . . .
H10R H 0.7435 0.8178 0.5160 0.112 Uiso 1 1 calc GR . . . .
H10S H 0.6986 0.7766 0.4930 0.112 Uiso 1 1 calc GR . . . .
C107 C 0.6731(3) 0.9384(4) 0.53257(11) 0.0996(19) Uani 1 1 d . . . . .
H10T H 0.6527 0.9062 0.5459 0.149 Uiso 1 1 calc GR . . . .
H10U H 0.6539 0.9962 0.5302 0.149 Uiso 1 1 calc GR . . . .
H10V H 0.7175 0.9450 0.5380 0.149 Uiso 1 1 calc GR . . . .
C108 C 0.6923(3) 0.9426(4) 0.48585(12) 0.0939(17) Uani 1 1 d . . . . .
H10W H 0.7371 0.9508 0.4900 0.141 Uiso 1 1 calc GR . . . .
H10X H 0.6716 0.9997 0.4846 0.141 Uiso 1 1 calc GR . . . .
H10Y H 0.6852 0.9118 0.4693 0.141 Uiso 1 1 calc GR . . . .
N31 N 0.52736(16) 0.2172(2) 0.29536(7) 0.0604(9) Uani 1 1 d . . . . .
C109 C 0.5380(2) 0.2425(3) 0.32288(9) 0.0741(13) Uani 1 1 d . . . . .
H H 0.5072 0.2864 0.3270 0.111 Uiso 1 1 calc GR . . . .
H10Z H 0.5800 0.2669 0.3261 0.111 Uiso 1 1 calc GR . . . .
HA H 0.5340 0.1909 0.3339 0.111 Uiso 1 1 calc GR . . . .
C110 C 0.5715(2) 0.1465(3) 0.28980(9) 0.0676(12) Uani 1 1 d . . . . .
H11B H 0.6142 0.1656 0.2948 0.101 Uiso 1 1 calc GR . . . .
H11C H 0.5673 0.1329 0.2712 0.101 Uiso 1 1 calc GR . . . .
H11D H 0.5622 0.0942 0.2997 0.101 Uiso 1 1 calc GR . . . .
C111 C 0.4616(2) 0.1855(3) 0.28988(10) 0.0726(13) Uani 1 1 d . . . . .
H11E H 0.4552 0.1333 0.3003 0.109 Uiso 1 1 calc GR . . . .
H11F H 0.4543 0.1711 0.2714 0.109 Uiso 1 1 calc GR . . . .
H11G H 0.4326 0.2314 0.2943 0.109 Uiso 1 1 calc GR . . . .
C112 C 0.5389(3) 0.2925(4) 0.27806(14) 0.110(2) Uani 1 1 d . . . . .
H11H H 0.5162 0.3438 0.2836 0.165 Uiso 1 1 calc GR . . . .
H11I H 0.5245 0.2777 0.2601 0.165 Uiso 1 1 calc GR . . . .
H11J H 0.5836 0.3054 0.2791 0.165 Uiso 1 1 calc GR . . . .
N32 N 0.8613(3) 1.0174(4) 0.35100(12) 0.1223(18) Uiso 1 1 d . . . . .
C113 C 0.7995(6) 1.0016(8) 0.3607(2) 0.183(4) Uiso 1 1 d . . . . .
C114 C 0.8359(7) 1.0384(10) 0.3236(3) 0.224(5) Uiso 1 1 d . . . . .
C115 C 0.8828(4) 1.0956(6) 0.36552(17) 0.140(3) Uiso 1 1 d . . . . .
C116 C 0.9125(7) 0.9520(10) 0.3503(3) 0.215(5) Uiso 1 1 d . . . . .
N33 N 0.86982(15) 0.3134(2) 0.50033(7) 0.0563(9) Uani 1 1 d . . . . .
C117 C 0.8178(2) 0.2625(3) 0.48638(10) 0.0740(14) Uani 1 1 d . . . . .
H11K H 0.8200 0.2015 0.4921 0.111 Uiso 1 1 calc GR . . . .
H11L H 0.8217 0.2652 0.4676 0.111 Uiso 1 1 calc GR . . . .
H11M H 0.7778 0.2876 0.4903 0.111 Uiso 1 1 calc GR . . . .
C118 C 0.8714(2) 0.2994(3) 0.52839(9) 0.0716(12) Uani 1 1 d . . . . .
H11N H 0.8775 0.2371 0.5322 0.107 Uiso 1 1 calc GR . . . .
H11O H 0.8319 0.3188 0.5347 0.107 Uiso 1 1 calc GR . . . .
H11P H 0.9058 0.3329 0.5371 0.107 Uiso 1 1 calc GR . . . .
C119 C 0.8613(2) 0.4092(3) 0.49357(13) 0.096(2) Uani 1 1 d . . . . .
H11Q H 0.8195 0.4279 0.4974 0.143 Uiso 1 1 calc GR . . . .
H11R H 0.8663 0.4178 0.4751 0.143 Uiso 1 1 calc GR . . . .
H11S H 0.8925 0.4439 0.5039 0.143 Uiso 1 1 calc GR . . . .
C120 C 0.9303(2) 0.2866(3) 0.49069(8) 0.0662(11) Uani 1 1 d . . . . .
H12B H 0.9634 0.3254 0.4980 0.099 Uiso 1 1 calc GR . . . .
H12C H 0.9274 0.2903 0.4717 0.099 Uiso 1 1 calc GR . . . .
H12D H 0.9398 0.2263 0.4961 0.099 Uiso 1 1 calc GR . . . .
N34 N 0.2357(2) 0.5102(3) 0.40532(8) 0.0777(11) Uiso 1 1 d . . . . .
C1A C 0.2173(7) 0.5945(11) 0.4201(3) 0.225(5) Uiso 1 1 d . . . . .
C1B C 0.1856(8) 0.4496(12) 0.3954(3) 0.251(6) Uiso 1 1 d . . . . .
C1C C 0.2791(7) 0.4586(10) 0.4318(3) 0.227(6) Uiso 1 1 d . . . . .
C1D C 0.2913(8) 0.5223(12) 0.3883(4) 0.254(7) Uiso 1 1 d . . . . .
C121 C 0.1802(5) 0.5217(7) 0.4229(2) 0.157(3) Uiso 1 1 d . . . . .
C122 C 0.2592(7) 0.4237(10) 0.4083(3) 0.215(5) Uiso 1 1 d . . . . .
C123 C 0.2816(6) 0.5822(9) 0.4103(3) 0.197(5) Uiso 1 1 d . . . . .
C124 C 0.1983(7) 0.5261(11) 0.3752(3) 0.233(6) Uiso 1 1 d . . . . .
N35 N 0.4688(3) 1.0697(5) 0.44181(14) 0.137(2) Uani 1 1 d . . . . .
C125 C 0.4908(2) 0.9043(3) 0.43369(11) 0.0823(15) Uani 1 1 d . . . . .
H12E H 0.5345 0.8970 0.4300 0.123 Uiso 1 1 calc GR . . . .
H12F H 0.4637 0.8841 0.4188 0.123 Uiso 1 1 calc GR . . . .
H12G H 0.4826 0.8698 0.4490 0.123 Uiso 1 1 calc GR . . . .
C126 C 0.4788(2) 0.9946(5) 0.43843(12) 0.0995(19) 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 O21 1.540(2) . ?
P1 O22 1.542(2) . ?
P1 O23 1.540(2) . ?
P1 O24 1.533(2) . ?
P2 O25 1.541(2) . ?
P2 O26 1.536(3) . ?
P2 O27 1.552(2) . ?
P2 O28 1.536(2) . ?
O1 N1 1.220(7) . ?
O2 N1 1.195(7) . ?
O3 C7 1.228(5) . ?
O4 C14 1.230(5) . ?
O5 C21 1.243(4) . ?
O6 C30 1.224(5) . ?
O7 C37 1.226(5) . ?
O8 C44 1.212(4) . ?
O9 N14 1.233(5) . ?
O10 N14 1.235(4) . ?
N1 C1 1.472(8) . ?
N2 H2A 0.8800 . ?
N2 C4 1.393(6) . ?
N2 C7 1.389(5) . ?
N3 H3A 0.8800 . ?
N3 C7 1.329(6) . ?
N3 C8 1.425(6) . ?
N4 H4 0.8800 . ?
N4 C13 1.409(5) . ?
N4 C14 1.362(5) . ?
N5 H5A 0.8800 . ?
N5 C14 1.357(5) . ?
N5 C15 1.407(5) . ?
N6 H6A 0.8800 . ?
N6 C20 1.420(5) . ?
N6 C21 1.371(5) . ?
N7 H7 0.8800 . ?
N7 C21 1.341(4) . ?
N7 C22 1.461(5) . ?
N8 H8 0.8800 . ?
N8 C29 1.444(6) . ?
N8 C30 1.363(6) . ?
N9 H9A 0.8800 . ?
N9 C30 1.359(6) . ?
N9 C31 1.409(6) . ?
N10 H10A 0.8800 . ?
N10 C36 1.417(6) . ?
N10 C37 1.369(5) . ?
N11 H11A 0.8800 . ?
N11 C37 1.367(5) . ?
N11 C38 1.404(5) . ?
N12 H12A 0.8800 . ?
N12 C43 1.421(4) . ?
N12 C44 1.367(5) . ?
N13 H13 0.8800 . ?
N13 C44 1.381(5) . ?
N13 C45 1.387(4) . ?
N14 C48 1.457(5) . ?
C1 C2 1.355(9) . ?
C1 C6 1.359(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.365(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.345(7) . ?
C4 C5 1.371(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.366(7) . ?
C6 H6 0.9500 . ?
C8 C9 1.388(6) . ?
C8 C13 1.404(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.360(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.364(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(6) . ?
C15 C16 1.382(6) . ?
C15 C20 1.390(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.359(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.512(5) . ?
C23 C24 1.340(6) . ?
C23 C28 1.327(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.340(8) . ?
C26 C27 1.338(5) . ?
C26 C29 1.516(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(6) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31 C32 1.383(7) . ?
C31 C36 1.423(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.366(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.399(7) . ?
C38 C39 1.396(5) . ?
C38 C43 1.389(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.352(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(6) . ?
C45 C46 1.405(5) . ?
C45 C50 1.389(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.372(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(5) . ?
C48 C49 1.360(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.381(5) . ?
C50 H50 0.9500 . ?
O11 N15 1.238(7) . ?
O12 N15 1.246(8) . ?
O13 C57 1.222(4) . ?
O14 C64 1.227(4) . ?
O15 C71 1.239(5) . ?
O16 C80 1.222(4) . ?
O17 C87 1.231(4) . ?
O18 C94 1.239(5) . ?
O19 N28 1.205(10) . ?
O20 N28 1.211(11) . ?
N15 C51 1.451(6) . ?
N16 H16A 0.8800 . ?
N16 C54 1.396(4) . ?
N16 C57 1.372(5) . ?
N17 H17A 0.8800 . ?
N17 C57 1.360(4) . ?
N17 C58 1.422(4) . ?
N18 H18A 0.8800 . ?
N18 C63 1.406(4) . ?
N18 C64 1.368(4) . ?
N19 H19A 0.8800 . ?
N19 C64 1.378(4) . ?
N19 C65 1.405(4) . ?
N20 H20 0.8800 . ?
N20 C70 1.399(5) . ?
N20 C71 1.381(5) . ?
N21 H21 0.8800 . ?
N21 C71 1.346(5) . ?
N21 C72 1.450(5) . ?
N22 H22 0.8800 . ?
N22 C79 1.447(5) . ?
N22 C80 1.367(5) . ?
N23 H23 0.8800 . ?
N23 C80 1.374(5) . ?
N23 C81 1.421(4) . ?
N24 H24A 0.8800 . ?
N24 C86 1.404(4) . ?
N24 C87 1.365(4) . ?
N25 H25A 0.8800 . ?
N25 C87 1.356(5) . ?
N25 C88 1.418(4) . ?
N26 H26 0.8800 . ?
N26 C93 1.423(5) . ?
N26 C94 1.351(5) . ?
N27 H27A 0.8800 . ?
N27 C94 1.374(5) . ?
N27 C95 1.376(6) . ?
N28 C98 1.457(9) . ?
C51 C52 1.384(7) . ?
C51 C56 1.367(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.362(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(6) . ?
C54 C55 1.407(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.393(6) . ?
C56 H56 0.9500 . ?
C58 C59 1.381(5) . ?
C58 C63 1.412(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.390(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.386(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.379(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.411(5) . ?
C65 C66 1.399(5) . ?
C65 C70 1.417(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.398(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.372(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.367(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.405(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.496(5) . ?
C73 C74 1.390(5) . ?
C73 C78 1.380(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.361(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.363(5) . ?
C76 C77 1.386(5) . ?
C76 C79 1.516(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.383(6) . ?
C78 H78 0.9500 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C81 C82 1.389(5) . ?
C81 C86 1.405(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.383(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.376(5) . ?
C84 H84 0.9500 . ?
C84 C85 1.386(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.393(5) . ?
C88 C89 1.391(5) . ?
C88 C93 1.396(5) . ?
C89 H89 0.9500 . ?
C89 C90 1.379(5) . ?
C90 H90 0.9500 . ?
C90 C91 1.388(6) . ?
C91 H91 0.9500 . ?
C91 C92 1.384(6) . ?
C92 H92 0.9500 . ?
C92 C93 1.398(5) . ?
C95 C96 1.387(7) . ?
C95 C100 1.389(7) . ?
C96 H96 0.9500 . ?
C96 C97 1.350(7) . ?
C97 H97 0.9500 . ?
C97 C98 1.390(9) . ?
C98 C99 1.349(10) . ?
C99 H99 0.9500 . ?
C99 C100 1.373(9) . ?
C100 H100 0.9500 . ?
N29 C101 1.490(6) . ?
N29 C102 1.509(11) . ?
N29 C103 1.394(6) . ?
N29 C104 1.384(10) . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
N30 C105 1.478(6) . ?
N30 C106 1.468(6) . ?
N30 C107 1.508(6) . ?
N30 C108 1.532(8) . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
C105 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
C106 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
C107 H10U 0.9800 . ?
C107 H10V 0.9800 . ?
C108 H10W 0.9800 . ?
C108 H10X 0.9800 . ?
C108 H10Y 0.9800 . ?
N31 C109 1.474(6) . ?
N31 C110 1.484(5) . ?
N31 C111 1.502(5) . ?
N31 C112 1.491(6) . ?
C109 H 0.9800 . ?
C109 H10Z 0.9800 . ?
C109 HA 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
N32 C113 1.479(12) . ?
N32 C114 1.513(15) . ?
N32 C115 1.468(10) . ?
N32 C116 1.492(14) . ?
N33 C117 1.500(5) . ?
N33 C118 1.463(6) . ?
N33 C119 1.515(5) . ?
N33 C120 1.488(5) . ?
C117 H11K 0.9800 . ?
C117 H11L 0.9800 . ?
C117 H11M 0.9800 . ?
C118 H11N 0.9800 . ?
C118 H11O 0.9800 . ?
C118 H11P 0.9800 . ?
C119 H11Q 0.9800 . ?
C119 H11R 0.9800 . ?
C119 H11S 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C120 H12D 0.9800 . ?
N34 C1A 1.565(16) . ?
N34 C1B 1.481(18) . ?
N34 C1C 1.777(16) . ?
N34 C1D 1.552(18) . ?
N34 C121 1.569(11) . ?
N34 C122 1.420(15) . ?
N34 C123 1.490(14) . ?
N34 C124 1.710(16) . ?
C1A C121 1.386(16) . ?
C1A C123 1.524(17) . ?
C1B C121 1.810(19) . ?
C1B C122 1.71(2) . ?
C1B C124 1.61(2) . ?
C1C C122 1.364(17) . ?
C1D C122 1.98(2) . ?
C1D C123 1.485(19) . ?
N35 C126 1.183(9) . ?
C125 H12E 0.9800 . ?
C125 H12F 0.9800 . ?
C125 H12G 0.9800 . ?
C125 C126 1.432(9) . ?

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
O21 P1 O22 109.20(13) . . ?
O21 P1 O23 109.22(13) . . ?
O23 P1 O22 110.58(14) . . ?
O24 P1 O21 109.55(13) . . ?
O24 P1 O22 109.33(13) . . ?
O24 P1 O23 108.94(13) . . ?
O25 P2 O27 108.58(14) . . ?
O26 P2 O25 109.10(14) . . ?
O26 P2 O27 109.13(13) . . ?
O28 P2 O25 109.69(13) . . ?
O28 P2 O26 110.00(14) . . ?
O28 P2 O27 110.30(13) . . ?
O1 N1 C1 119.0(6) . . ?
O2 N1 O1 120.7(6) . . ?
O2 N1 C1 120.0(5) . . ?
C4 N2 H2A 116.8 . . ?
C7 N2 H2A 116.8 . . ?
C7 N2 C4 126.5(3) . . ?
C7 N3 H3A 117.9 . . ?
C7 N3 C8 124.2(3) . . ?
C8 N3 H3A 117.9 . . ?
C13 N4 H4 116.6 . . ?
C14 N4 H4 116.6 . . ?
C14 N4 C13 126.9(3) . . ?
C14 N5 H5A 116.4 . . ?
C14 N5 C15 127.2(3) . . ?
C15 N5 H5A 116.4 . . ?
C20 N6 H6A 118.3 . . ?
C21 N6 H6A 118.3 . . ?
C21 N6 C20 123.3(3) . . ?
C21 N7 H7 118.6 . . ?
C21 N7 C22 122.8(3) . . ?
C22 N7 H7 118.6 . . ?
C29 N8 H8 119.2 . . ?
C30 N8 H8 119.2 . . ?
C30 N8 C29 121.6(4) . . ?
C30 N9 H9A 117.9 . . ?
C30 N9 C31 124.2(4) . . ?
C31 N9 H9A 117.9 . . ?
C36 N10 H10A 116.9 . . ?
C37 N10 H10A 116.9 . . ?
C37 N10 C36 126.3(4) . . ?
C37 N11 H11A 116.1 . . ?
C37 N11 C38 127.7(3) . . ?
C38 N11 H11A 116.1 . . ?
C43 N12 H12A 118.6 . . ?
C44 N12 H12A 118.6 . . ?
C44 N12 C43 122.8(3) . . ?
C44 N13 H13 117.1 . . ?
C44 N13 C45 125.7(3) . . ?
C45 N13 H13 117.1 . . ?
O9 N14 O10 123.2(3) . . ?
O9 N14 C48 118.5(3) . . ?
O10 N14 C48 118.3(4) . . ?
C2 C1 N1 120.4(5) . . ?
C2 C1 C6 119.7(6) . . ?
C6 C1 N1 119.6(5) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(6) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 N2 125.4(4) . . ?
C3 C4 C5 118.0(5) . . ?
C5 C4 N2 116.6(4) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.0(4) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 118.7(5) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
O3 C7 N2 122.8(4) . . ?
O3 C7 N3 123.2(4) . . ?
N3 C7 N2 113.9(3) . . ?
C9 C8 N3 121.8(5) . . ?
C9 C8 C13 118.6(4) . . ?
C13 C8 N3 119.6(4) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.7(6) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.5(5) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(5) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.3(6) . . ?
C13 C12 H12 119.3 . . ?
C8 C13 N4 119.0(4) . . ?
C12 C13 N4 122.6(4) . . ?
C12 C13 C8 118.3(4) . . ?
O4 C14 N4 124.3(4) . . ?
O4 C14 N5 123.1(4) . . ?
N5 C14 N4 112.6(3) . . ?
C16 C15 N5 123.4(4) . . ?
C16 C15 C20 118.2(4) . . ?
C20 C15 N5 118.4(3) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(5) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(4) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 N6 120.4(3) . . ?
C19 C20 N6 119.8(3) . . ?
C19 C20 C15 119.8(4) . . ?
O5 C21 N6 122.8(3) . . ?
O5 C21 N7 122.7(3) . . ?
N7 C21 N6 114.5(3) . . ?
N7 C22 H22A 109.0 . . ?
N7 C22 H22B 109.0 . . ?
N7 C22 C23 113.1(3) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C24 C23 C22 120.1(4) . . ?
C28 C23 C22 124.0(3) . . ?
C28 C23 C24 115.9(4) . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.3(5) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 118.8 . . ?
C26 C25 C24 122.4(4) . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C29 120.8(4) . . ?
C27 C26 C25 115.8(4) . . ?
C27 C26 C29 123.4(4) . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
C23 C28 C27 123.0(4) . . ?
C23 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
N8 C29 C26 114.9(3) . . ?
N8 C29 H29A 108.5 . . ?
N8 C29 H29B 108.5 . . ?
C26 C29 H29A 108.5 . . ?
C26 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
O6 C30 N8 121.7(5) . . ?
O6 C30 N9 125.0(5) . . ?
N9 C30 N8 113.3(4) . . ?
N9 C31 C36 118.6(4) . . ?
C32 C31 N9 122.6(5) . . ?
C32 C31 C36 118.7(5) . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.2(7) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(6) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(7) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.5(7) . . ?
C36 C35 H35 119.7 . . ?
N10 C36 C31 118.4(4) . . ?
C35 C36 N10 122.7(5) . . ?
C35 C36 C31 118.8(5) . . ?
O7 C37 N10 124.0(4) . . ?
O7 C37 N11 124.3(4) . . ?
N11 C37 N10 111.7(3) . . ?
C39 C38 N11 123.1(4) . . ?
C43 C38 N11 117.6(3) . . ?
C43 C38 C39 119.2(4) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.5(4) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.6(4) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 H41 120.5 . . ?
C40 C41 C42 119.0(4) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.4(4) . . ?
C43 C42 H42 119.3 . . ?
C38 C43 N12 120.6(3) . . ?
C38 C43 C42 119.2(3) . . ?
C42 C43 N12 120.2(4) . . ?
O8 C44 N12 124.0(3) . . ?
O8 C44 N13 124.1(3) . . ?
N12 C44 N13 111.8(3) . . ?
N13 C45 C46 116.6(3) . . ?
N13 C45 C50 125.4(3) . . ?
C50 C45 C46 118.0(3) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 C45 121.4(4) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.8(4) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 N14 119.2(4) . . ?
C49 C48 N14 119.6(4) . . ?
C49 C48 C47 121.1(3) . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.5(4) . . ?
C50 C49 H49 119.7 . . ?
C45 C50 H50 120.0 . . ?
C49 C50 C45 120.1(4) . . ?
C49 C50 H50 120.0 . . ?
O11 N15 O12 123.8(5) . . ?
O11 N15 C51 119.5(5) . . ?
O12 N15 C51 116.7(6) . . ?
C54 N16 H16A 116.8 . . ?
C57 N16 H16A 116.8 . . ?
C57 N16 C54 126.4(3) . . ?
C57 N17 H17A 118.1 . . ?
C57 N17 C58 123.8(3) . . ?
C58 N17 H17A 118.1 . . ?
C63 N18 H18A 116.8 . . ?
C64 N18 H18A 116.8 . . ?
C64 N18 C63 126.3(3) . . ?
C64 N19 H19A 116.2 . . ?
C64 N19 C65 127.7(3) . . ?
C65 N19 H19A 116.2 . . ?
C70 N20 H20 117.1 . . ?
C71 N20 H20 117.1 . . ?
C71 N20 C70 125.8(3) . . ?
C71 N21 H21 119.7 . . ?
C71 N21 C72 120.7(3) . . ?
C72 N21 H21 119.7 . . ?
C79 N22 H22 118.7 . . ?
C80 N22 H22 118.7 . . ?
C80 N22 C79 122.6(3) . . ?
C80 N23 H23 117.9 . . ?
C80 N23 C81 124.1(3) . . ?
C81 N23 H23 117.9 . . ?
C86 N24 H24A 116.7 . . ?
C87 N24 H24A 116.7 . . ?
C87 N24 C86 126.5(3) . . ?
C87 N25 H25A 117.1 . . ?
C87 N25 C88 125.9(3) . . ?
C88 N25 H25A 117.1 . . ?
C93 N26 H26 117.6 . . ?
C94 N26 H26 117.6 . . ?
C94 N26 C93 124.7(3) . . ?
C94 N27 H27A 116.4 . . ?
C94 N27 C95 127.1(4) . . ?
C95 N27 H27A 116.4 . . ?
O19 N28 O20 123.0(7) . . ?
O19 N28 C98 116.2(9) . . ?
O20 N28 C98 120.8(8) . . ?
C52 C51 N15 117.7(5) . . ?
C56 C51 N15 119.8(5) . . ?
C56 C51 C52 122.5(4) . . ?
C51 C52 H52 121.1 . . ?
C53 C52 C51 117.8(4) . . ?
C53 C52 H52 121.1 . . ?
C52 C53 H53 118.8 . . ?
C52 C53 C54 122.4(4) . . ?
C54 C53 H53 118.8 . . ?
N16 C54 C55 124.6(4) . . ?
C53 C54 N16 117.0(3) . . ?
C53 C54 C55 118.4(3) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.6(4) . . ?
C56 C55 H55 120.2 . . ?
C51 C56 C55 119.2(5) . . ?
C51 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
O13 C57 N16 123.7(3) . . ?
O13 C57 N17 124.3(3) . . ?
N17 C57 N16 111.9(3) . . ?
C59 C58 N17 121.6(3) . . ?
C59 C58 C63 120.0(3) . . ?
C63 C58 N17 118.4(3) . . ?
C58 C59 H59 119.4 . . ?
C58 C59 C60 121.1(3) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 H60 120.3 . . ?
C61 C60 C59 119.3(3) . . ?
C61 C60 H60 120.3 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.6(3) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.7(3) . . ?
C63 C62 H62 119.7 . . ?
N18 C63 C58 118.8(3) . . ?
N18 C63 C62 122.8(3) . . ?
C62 C63 C58 118.3(3) . . ?
O14 C64 N18 124.2(3) . . ?
O14 C64 N19 124.2(3) . . ?
N18 C64 N19 111.6(3) . . ?
N19 C65 C70 117.9(3) . . ?
C66 C65 N19 122.8(3) . . ?
C66 C65 C70 119.2(3) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.4(4) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 120.1 . . ?
C68 C67 C66 119.8(4) . . ?
C68 C67 H67 120.1 . . ?
C67 C68 H68 119.6 . . ?
C69 C68 C67 120.9(4) . . ?
C69 C68 H68 119.6 . . ?
C68 C69 H69 119.4 . . ?
C68 C69 C70 121.2(4) . . ?
C70 C69 H69 119.4 . . ?
N20 C70 C65 119.8(3) . . ?
N20 C70 C69 121.8(4) . . ?
C69 C70 C65 118.3(4) . . ?
O15 C71 N20 122.8(4) . . ?
O15 C71 N21 123.7(4) . . ?
N21 C71 N20 113.5(3) . . ?
N21 C72 H72A 108.7 . . ?
N21 C72 H72B 108.7 . . ?
N21 C72 C73 114.3(3) . . ?
H72A C72 H72B 107.6 . . ?
C73 C72 H72A 108.7 . . ?
C73 C72 H72B 108.7 . . ?
C74 C73 C72 120.5(3) . . ?
C78 C73 C72 123.0(3) . . ?
C78 C73 C74 116.5(3) . . ?
C73 C74 H74 119.0 . . ?
C75 C74 C73 122.0(3) . . ?
C75 C74 H74 119.0 . . ?
C74 C75 H75 119.2 . . ?
C74 C75 C76 121.7(3) . . ?
C76 C75 H75 119.2 . . ?
C75 C76 C77 117.5(3) . . ?
C75 C76 C79 121.0(3) . . ?
C77 C76 C79 121.4(3) . . ?
C76 C77 H77 119.5 . . ?
C78 C77 C76 120.9(4) . . ?
C78 C77 H77 119.5 . . ?
C73 C78 C77 121.3(4) . . ?
C73 C78 H78 119.4 . . ?
C77 C78 H78 119.4 . . ?
N22 C79 C76 113.5(3) . . ?
N22 C79 H79A 108.9 . . ?
N22 C79 H79B 108.9 . . ?
C76 C79 H79A 108.9 . . ?
C76 C79 H79B 108.9 . . ?
H79A C79 H79B 107.7 . . ?
O16 C80 N22 123.8(3) . . ?
O16 C80 N23 124.1(3) . . ?
N22 C80 N23 112.1(3) . . ?
C82 C81 N23 121.4(3) . . ?
C82 C81 C86 119.2(3) . . ?
C86 C81 N23 119.3(3) . . ?
C81 C82 H82 119.7 . . ?
C83 C82 C81 120.6(3) . . ?
C83 C82 H82 119.7 . . ?
C82 C83 H83 119.8 . . ?
C84 C83 C82 120.3(3) . . ?
C84 C83 H83 119.8 . . ?
C83 C84 H84 120.0 . . ?
C83 C84 C85 120.0(4) . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 119.8 . . ?
C84 C85 C86 120.4(3) . . ?
C86 C85 H85 119.8 . . ?
N24 C86 C81 118.3(3) . . ?
C85 C86 N24 122.3(3) . . ?
C85 C86 C81 119.4(3) . . ?
O17 C87 N24 123.5(3) . . ?
O17 C87 N25 124.6(3) . . ?
N25 C87 N24 111.9(3) . . ?
C89 C88 N25 121.1(3) . . ?
C89 C88 C93 119.6(3) . . ?
C93 C88 N25 119.2(3) . . ?
C88 C89 H89 119.6 . . ?
C90 C89 C88 120.8(4) . . ?
C90 C89 H89 119.6 . . ?
C89 C90 H90 120.3 . . ?
C89 C90 C91 119.4(4) . . ?
C91 C90 H90 120.3 . . ?
C90 C91 H91 119.7 . . ?
C92 C91 C90 120.7(4) . . ?
C92 C91 H91 119.7 . . ?
C91 C92 H92 120.1 . . ?
C91 C92 C93 119.8(4) . . ?
C93 C92 H92 120.1 . . ?
C88 C93 N26 119.4(3) . . ?
C88 C93 C92 119.4(4) . . ?
C92 C93 N26 121.0(4) . . ?
O18 C94 N26 123.5(4) . . ?
O18 C94 N27 123.6(4) . . ?
N26 C94 N27 112.9(3) . . ?
N27 C95 C96 118.2(4) . . ?
N27 C95 C100 123.3(5) . . ?
C96 C95 C100 118.4(5) . . ?
C95 C96 H96 118.8 . . ?
C97 C96 C95 122.4(5) . . ?
C97 C96 H96 118.8 . . ?
C96 C97 H97 121.1 . . ?
C96 C97 C98 117.7(6) . . ?
C98 C97 H97 121.1 . . ?
C97 C98 N28 117.2(7) . . ?
C99 C98 N28 121.1(6) . . ?
C99 C98 C97 121.1(6) . . ?
C98 C99 H99 119.5 . . ?
C98 C99 C100 121.0(6) . . ?
C100 C99 H99 119.5 . . ?
C95 C100 H100 120.4 . . ?
C99 C100 C95 119.1(6) . . ?
C99 C100 H100 120.4 . . ?
C101 N29 C102 107.4(6) . . ?
C103 N29 C101 112.3(5) . . ?
C103 N29 C102 103.4(7) . . ?
C104 N29 C101 108.5(6) . . ?
C104 N29 C102 107.5(12) . . ?
C104 N29 C103 117.1(9) . . ?
N29 C101 H10B 109.5 . . ?
N29 C101 H10C 109.5 . . ?
N29 C101 H10D 109.5 . . ?
H10B C101 H10C 109.5 . . ?
H10B C101 H10D 109.5 . . ?
H10C C101 H10D 109.5 . . ?
N29 C102 H10E 109.5 . . ?
N29 C102 H10F 109.5 . . ?
N29 C102 H10G 109.5 . . ?
H10E C102 H10F 109.5 . . ?
H10E C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
N29 C103 H10H 109.5 . . ?
N29 C103 H10I 109.5 . . ?
N29 C103 H10J 109.5 . . ?
H10H C103 H10I 109.5 . . ?
H10H C103 H10J 109.5 . . ?
H10I C103 H10J 109.5 . . ?
N29 C104 H10K 109.5 . . ?
N29 C104 H10L 109.5 . . ?
N29 C104 H10M 109.5 . . ?
H10K C104 H10L 109.5 . . ?
H10K C104 H10M 109.5 . . ?
H10L C104 H10M 109.5 . . ?
C105 N30 C107 109.1(4) . . ?
C105 N30 C108 110.1(4) . . ?
C106 N30 C105 110.2(4) . . ?
C106 N30 C107 109.7(4) . . ?
C106 N30 C108 108.3(4) . . ?
C107 N30 C108 109.5(5) . . ?
N30 C105 H10N 109.5 . . ?
N30 C105 H10O 109.5 . . ?
N30 C105 H10P 109.5 . . ?
H10N C105 H10O 109.5 . . ?
H10N C105 H10P 109.5 . . ?
H10O C105 H10P 109.5 . . ?
N30 C106 H10Q 109.5 . . ?
N30 C106 H10R 109.5 . . ?
N30 C106 H10S 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
H10Q C106 H10S 109.5 . . ?
H10R C106 H10S 109.5 . . ?
N30 C107 H10T 109.5 . . ?
N30 C107 H10U 109.5 . . ?
N30 C107 H10V 109.5 . . ?
H10T C107 H10U 109.5 . . ?
H10T C107 H10V 109.5 . . ?
H10U C107 H10V 109.5 . . ?
N30 C108 H10W 109.5 . . ?
N30 C108 H10X 109.5 . . ?
N30 C108 H10Y 109.5 . . ?
H10W C108 H10X 109.5 . . ?
H10W C108 H10Y 109.5 . . ?
H10X C108 H10Y 109.5 . . ?
C109 N31 C110 109.0(3) . . ?
C109 N31 C111 109.8(4) . . ?
C109 N31 C112 110.8(4) . . ?
C110 N31 C111 109.7(3) . . ?
C110 N31 C112 107.9(4) . . ?
C112 N31 C111 109.7(4) . . ?
N31 C109 H 109.5 . . ?
N31 C109 H10Z 109.5 . . ?
N31 C109 HA 109.5 . . ?
H C109 H10Z 109.5 . . ?
H C109 HA 109.5 . . ?
H10Z C109 HA 109.5 . . ?
N31 C110 H11B 109.5 . . ?
N31 C110 H11C 109.5 . . ?
N31 C110 H11D 109.5 . . ?
H11B C110 H11C 109.5 . . ?
H11B C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?
N31 C111 H11E 109.5 . . ?
N31 C111 H11F 109.5 . . ?
N31 C111 H11G 109.5 . . ?
H11E C111 H11F 109.5 . . ?
H11E C111 H11G 109.5 . . ?
H11F C111 H11G 109.5 . . ?
N31 C112 H11H 109.5 . . ?
N31 C112 H11I 109.5 . . ?
N31 C112 H11J 109.5 . . ?
H11H C112 H11I 109.5 . . ?
H11H C112 H11J 109.5 . . ?
H11I C112 H11J 109.5 . . ?
C113 N32 C114 95.0(8) . . ?
C113 N32 C116 125.9(9) . . ?
C115 N32 C113 102.4(7) . . ?
C115 N32 C114 112.4(8) . . ?
C115 N32 C116 110.8(8) . . ?
C116 N32 C114 109.4(9) . . ?
C117 N33 C119 108.6(3) . . ?
C118 N33 C117 110.9(4) . . ?
C118 N33 C119 111.3(4) . . ?
C118 N33 C120 109.9(3) . . ?
C120 N33 C117 109.6(3) . . ?
C120 N33 C119 106.5(4) . . ?
N33 C117 H11K 109.5 . . ?
N33 C117 H11L 109.5 . . ?
N33 C117 H11M 109.5 . . ?
H11K C117 H11L 109.5 . . ?
H11K C117 H11M 109.5 . . ?
H11L C117 H11M 109.5 . . ?
N33 C118 H11N 109.5 . . ?
N33 C118 H11O 109.5 . . ?
N33 C118 H11P 109.5 . . ?
H11N C118 H11O 109.5 . . ?
H11N C118 H11P 109.5 . . ?
H11O C118 H11P 109.5 . . ?
N33 C119 H11Q 109.5 . . ?
N33 C119 H11R 109.5 . . ?
N33 C119 H11S 109.5 . . ?
H11Q C119 H11R 109.5 . . ?
H11Q C119 H11S 109.5 . . ?
H11R C119 H11S 109.5 . . ?
N33 C120 H12B 109.5 . . ?
N33 C120 H12C 109.5 . . ?
N33 C120 H12D 109.5 . . ?
H12B C120 H12C 109.5 . . ?
H12B C120 H12D 109.5 . . ?
H12C C120 H12D 109.5 . . ?
C1A N34 C1C 97.4(8) . . ?
C1A N34 C121 52.5(6) . . ?
C1A N34 C124 102.0(8) . . ?
C1B N34 C1A 118.7(9) . . ?
C1B N34 C1C 108.1(9) . . ?
C1B N34 C1D 116.9(10) . . ?
C1B N34 C121 72.7(8) . . ?
C1B N34 C123 167.8(9) . . ?
C1B N34 C124 60.0(8) . . ?
C1D N34 C1A 114.4(9) . . ?
C1D N34 C1C 96.1(8) . . ?
C1D N34 C121 166.6(9) . . ?
C1D N34 C124 78.3(8) . . ?
C121 N34 C1C 89.0(6) . . ?
C121 N34 C124 100.7(7) . . ?
C122 N34 C1A 144.7(9) . . ?
C122 N34 C1B 72.4(9) . . ?
C122 N34 C1C 48.9(7) . . ?
C122 N34 C1D 83.5(9) . . ?
C122 N34 C121 108.9(8) . . ?
C122 N34 C123 116.4(9) . . ?
C122 N34 C124 111.6(9) . . ?
C123 N34 C1A 59.8(7) . . ?
C123 N34 C1C 84.0(7) . . ?
C123 N34 C1D 58.4(8) . . ?
C123 N34 C121 110.1(7) . . ?
C123 N34 C124 107.9(8) . . ?
C124 N34 C1C 160.5(8) . . ?
C121 C1A N34 63.9(8) . . ?
C121 C1A C123 119.0(13) . . ?
C123 C1A N34 57.6(8) . . ?
N34 C1B C121 55.9(7) . . ?
N34 C1B C122 52.2(8) . . ?
N34 C1B C124 67.1(10) . . ?
C122 C1B C121 87.3(10) . . ?
C124 C1B C121 95.2(11) . . ?
C124 C1B C122 102.7(12) . . ?
C122 C1C N34 51.8(9) . . ?
N34 C1D C122 45.4(6) . . ?
C123 C1D N34 58.7(9) . . ?
C123 C1D C122 89.8(11) . . ?
N34 C121 C1B 51.4(6) . . ?
C1A C121 N34 63.6(8) . . ?
C1A C121 C1B 109.4(11) . . ?
N34 C122 C1B 55.4(8) . . ?
N34 C122 C1D 51.1(7) . . ?
C1B C122 C1D 88.5(11) . . ?
C1C C122 N34 79.3(11) . . ?
C1C C122 C1B 117.9(14) . . ?
C1C C122 C1D 93.8(12) . . ?
N34 C123 C1A 62.6(8) . . ?
C1D C123 N34 62.9(9) . . ?
C1D C123 C1A 121.2(13) . . ?
C1B C124 N34 52.9(8) . . ?
H12E C125 H12F 109.5 . . ?
H12E C125 H12G 109.5 . . ?
H12F C125 H12G 109.5 . . ?
C126 C125 H12E 109.5 . . ?
C126 C125 H12F 109.5 . . ?
C126 C125 H12G 109.5 . . ?
N35 C126 C125 178.6(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O22 0.88 1.94 2.801(4) 164.2 .
N3 H3A O21 0.88 1.91 2.776(4) 168.0 .
N4 H4 O21 0.88 2.02 2.837(4) 154.7 .
N5 H5A O23 0.88 1.84 2.714(4) 171.2 .
N6 H6A O23 0.88 2.10 2.935(4) 157.6 .
N7 H7 O24 0.88 1.94 2.816(4) 170.3 .
N8 H8 O28 0.88 2.09 2.942(4) 162.2 .
N9 H9A O26 0.88 1.94 2.805(4) 166.5 .
N10 H10A O26 0.88 1.97 2.830(4) 166.2 .
N11 H11A O25 0.88 1.88 2.712(4) 156.8 .
N12 H12A O25 0.88 1.88 2.711(4) 157.7 .
N13 H13 O27 0.88 1.96 2.838(4) 171.7 .
C2 H2 O20 0.95 2.42 3.270(11) 148.4 2_655
C3 H3 O3 0.95 2.21 2.838(7) 122.3 .
C5 H5 O22 0.95 2.58 3.342(5) 137.2 .
C12 H12 O4 0.95 2.32 2.881(7) 117.1 .
C16 H16 O4 0.95 2.40 2.915(7) 113.8 .
C32 H32 O6 0.95 2.33 2.843(8) 113.6 .
C35 H35 O7 0.95 2.32 2.868(7) 115.9 .
C39 H39 O7 0.95 2.38 2.923(6) 116.0 .
C46 H46 O27 0.95 2.64 3.394(4) 136.7 .
C50 H50 O8 0.95 2.21 2.821(5) 121.3 .
N16 H16A O21 0.88 1.99 2.851(4) 164.7 .
N17 H17A O24 0.88 1.85 2.711(3) 167.5 .
N18 H18A O24 0.88 1.86 2.715(3) 165.0 .
N19 H19A O22 0.88 2.16 2.915(4) 143.3 .
N20 H20 O22 0.88 1.83 2.703(4) 170.9 .
N21 H21 O23 0.88 2.12 2.897(4) 146.6 .
N22 H22 O25 0.88 1.95 2.767(4) 154.3 .
N23 H23 O28 0.88 2.04 2.862(4) 155.9 .
N24 H24A O28 0.88 1.87 2.735(4) 169.6 .
N25 H25A O27 0.88 1.94 2.804(4) 165.9 .
N26 H26 O27 0.88 1.92 2.782(4) 167.5 .
N27 H27A O26 0.88 1.96 2.813(4) 163.7 .
C53 H53 O21 0.95 2.47 3.256(5) 140.2 .
C55 H55 O13 0.95 2.23 2.830(5) 120.1 .
C56 H56 O15 0.95 2.58 3.433(6) 149.2 1_565
C62 H62 O14 0.95 2.43 2.928(5) 112.8 .
C66 H66 O14 0.95 2.22 2.849(5) 123.1 .
C85 H85 O17 0.95 2.39 2.893(4) 112.9 .
C89 H89 O17 0.95 2.41 2.896(5) 111.3 .
C96 H96 O26 0.95 2.53 3.288(5) 137.2 .
C100 H100 O18 0.95 2.20 2.810(7) 121.0 .
C102 H10E N7 0.98 2.72 3.625(12) 153.1 .
C105 H10N O5 0.98 2.59 3.381(6) 137.8 .
C106 H10S O5 0.98 2.60 3.435(5) 142.5 .
C108 H10W O9 0.98 2.56 3.503(6) 160.4 3_766
C108 H10Y O5 0.98 2.38 3.259(6) 149.4 .
C109 H O15 0.98 2.41 3.321(6) 155.3 .
C109 HA O13 0.98 2.49 3.351(6) 146.3 1_545
C110 H11B O7 0.98 2.37 3.197(5) 141.9 .
C110 H11D O13 0.98 2.47 3.329(6) 146.4 1_545
C111 H11E O13 0.98 2.55 3.394(5) 143.9 1_545
C111 H11F O14 0.98 2.44 3.394(6) 164.0 2_645
C117 H11K O10 0.98 2.59 3.454(5) 147.8 3_756
C118 H11P O17 0.98 2.46 3.315(6) 145.9 3_766
C119 H11Q O16 0.98 2.61 3.390(5) 136.5 .
C119 H11S O17 0.98 2.34 3.228(5) 149.6 3_766
C120 H12B O17 0.98 2.63 3.443(5) 140.3 3_766
C125 H12F O21 0.98 2.50 3.432(6) 159.2 .

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
O1 N1 C1 C2 10.0(17) . . . . ?
O1 N1 C1 C6 -164.5(10) . . . . ?
O2 N1 C1 C2 -176.5(12) . . . . ?
O2 N1 C1 C6 9.0(16) . . . . ?
O9 N14 C48 C47 3.2(5) . . . . ?
O9 N14 C48 C49 -177.7(4) . . . . ?
O10 N14 C48 C47 -176.7(4) . . . . ?
O10 N14 C48 C49 2.4(5) . . . . ?
N1 C1 C2 C3 -177.7(11) . . . . ?
N1 C1 C6 C5 173.8(8) . . . . ?
N2 C4 C5 C6 -179.3(5) . . . . ?
N3 C8 C9 C10 -179.9(5) . . . . ?
N3 C8 C13 N4 1.4(6) . . . . ?
N3 C8 C13 C12 177.8(4) . . . . ?
N5 C15 C16 C17 -178.7(5) . . . . ?
N5 C15 C20 N6 -0.4(5) . . . . ?
N5 C15 C20 C19 -177.4(3) . . . . ?
N7 C22 C23 C24 -72.5(7) . . . . ?
N7 C22 C23 C28 108.0(5) . . . . ?
N9 C31 C32 C33 179.5(5) . . . . ?
N9 C31 C36 N10 0.5(6) . . . . ?
N9 C31 C36 C35 -178.8(4) . . . . ?
N11 C38 C39 C40 -176.6(4) . . . . ?
N11 C38 C43 N12 -3.4(5) . . . . ?
N11 C38 C43 C42 176.7(3) . . . . ?
N13 C45 C46 C47 177.6(4) . . . . ?
N13 C45 C50 C49 -179.1(4) . . . . ?
N14 C48 C49 C50 178.9(4) . . . . ?
C1 C2 C3 C4 5(2) . . . . ?
C2 C1 C6 C5 -0.8(13) . . . . ?
C2 C3 C4 N2 175.0(10) . . . . ?
C2 C3 C4 C5 -1.8(14) . . . . ?
C3 C4 C5 C6 -2.3(9) . . . . ?
C4 N2 C7 O3 6.1(7) . . . . ?
C4 N2 C7 N3 -175.4(4) . . . . ?
C4 C5 C6 C1 3.6(9) . . . . ?
C6 C1 C2 C3 -3.2(19) . . . . ?
C7 N2 C4 C3 7.8(10) . . . . ?
C7 N2 C4 C5 -175.4(4) . . . . ?
C7 N3 C8 C9 -37.1(7) . . . . ?
C7 N3 C8 C13 143.0(5) . . . . ?
C8 N3 C7 O3 0.7(7) . . . . ?
C8 N3 C7 N2 -177.7(4) . . . . ?
C8 C9 C10 C11 1.6(9) . . . . ?
C9 C8 C13 N4 -178.5(4) . . . . ?
C9 C8 C13 C12 -2.1(7) . . . . ?
C9 C10 C11 C12 -0.9(9) . . . . ?
C10 C11 C12 C13 -1.4(8) . . . . ?
C11 C12 C13 N4 179.1(4) . . . . ?
C11 C12 C13 C8 2.8(7) . . . . ?
C13 N4 C14 O4 5.4(7) . . . . ?
C13 N4 C14 N5 -174.7(4) . . . . ?
C13 C8 C9 C10 0.0(8) . . . . ?
C14 N4 C13 C8 -162.4(4) . . . . ?
C14 N4 C13 C12 21.4(6) . . . . ?
C14 N5 C15 C16 34.0(6) . . . . ?
C14 N5 C15 C20 -148.5(4) . . . . ?
C15 N5 C14 O4 -15.4(6) . . . . ?
C15 N5 C14 N4 164.6(4) . . . . ?
C15 C16 C17 C18 -5.6(8) . . . . ?
C16 C15 C20 N6 177.3(4) . . . . ?
C16 C15 C20 C19 0.3(6) . . . . ?
C16 C17 C18 C19 3.3(8) . . . . ?
C17 C18 C19 C20 0.6(7) . . . . ?
C18 C19 C20 N6 -179.6(4) . . . . ?
C18 C19 C20 C15 -2.5(6) . . . . ?
C20 N6 C21 O5 4.6(5) . . . . ?
C20 N6 C21 N7 -176.3(3) . . . . ?
C20 C15 C16 C17 3.8(7) . . . . ?
C21 N6 C20 C15 135.6(4) . . . . ?
C21 N6 C20 C19 -47.3(5) . . . . ?
C21 N7 C22 C23 96.2(4) . . . . ?
C22 N7 C21 O5 2.2(5) . . . . ?
C22 N7 C21 N6 -176.9(3) . . . . ?
C22 C23 C24 C25 176.7(8) . . . . ?
C22 C23 C28 C27 -177.6(4) . . . . ?
C23 C24 C25 C26 1.1(17) . . . . ?
C24 C23 C28 C27 2.9(9) . . . . ?
C24 C25 C26 C27 2.6(14) . . . . ?
C24 C25 C26 C29 -178.3(9) . . . . ?
C25 C26 C27 C28 -3.6(9) . . . . ?
C25 C26 C29 N8 84.9(8) . . . . ?
C26 C27 C28 C23 0.8(8) . . . . ?
C27 C26 C29 N8 -96.2(5) . . . . ?
C28 C23 C24 C25 -3.8(13) . . . . ?
C29 N8 C30 O6 -5.2(6) . . . . ?
C29 N8 C30 N9 177.0(3) . . . . ?
C29 C26 C27 C28 177.5(4) . . . . ?
C30 N8 C29 C26 88.9(5) . . . . ?
C30 N9 C31 C32 27.8(7) . . . . ?
C30 N9 C31 C36 -154.8(4) . . . . ?
C31 N9 C30 O6 4.7(7) . . . . ?
C31 N9 C30 N8 -177.6(4) . . . . ?
C31 C32 C33 C34 0.7(10) . . . . ?
C32 C31 C36 N10 178.0(4) . . . . ?
C32 C31 C36 C35 -1.3(7) . . . . ?
C32 C33 C34 C35 -4.5(11) . . . . ?
C33 C34 C35 C36 5.3(11) . . . . ?
C34 C35 C36 N10 178.4(5) . . . . ?
C34 C35 C36 C31 -2.3(8) . . . . ?
C36 N10 C37 O7 5.9(7) . . . . ?
C36 N10 C37 N11 -175.7(4) . . . . ?
C36 C31 C32 C33 2.1(8) . . . . ?
C37 N10 C36 C31 154.9(4) . . . . ?
C37 N10 C36 C35 -25.7(7) . . . . ?
C37 N11 C38 C39 -25.0(6) . . . . ?
C37 N11 C38 C43 157.7(4) . . . . ?
C38 N11 C37 O7 -0.6(6) . . . . ?
C38 N11 C37 N10 -179.0(3) . . . . ?
C38 C39 C40 C41 -0.1(6) . . . . ?
C39 C38 C43 N12 179.1(3) . . . . ?
C39 C38 C43 C42 -0.8(5) . . . . ?
C39 C40 C41 C42 -0.4(7) . . . . ?
C40 C41 C42 C43 0.3(6) . . . . ?
C41 C42 C43 N12 -179.6(4) . . . . ?
C41 C42 C43 C38 0.3(6) . . . . ?
C43 N12 C44 O8 -2.7(6) . . . . ?
C43 N12 C44 N13 174.6(3) . . . . ?
C43 C38 C39 C40 0.7(6) . . . . ?
C44 N12 C43 C38 -130.5(4) . . . . ?
C44 N12 C43 C42 49.3(5) . . . . ?
C44 N13 C45 C46 179.2(4) . . . . ?
C44 N13 C45 C50 -2.0(6) . . . . ?
C45 N13 C44 O8 -5.7(6) . . . . ?
C45 N13 C44 N12 176.9(3) . . . . ?
C45 C46 C47 C48 1.3(6) . . . . ?
C46 C45 C50 C49 -0.2(6) . . . . ?
C46 C47 C48 N14 179.5(4) . . . . ?
C46 C47 C48 C49 0.5(6) . . . . ?
C47 C48 C49 C50 -2.1(6) . . . . ?
C48 C49 C50 C45 1.9(6) . . . . ?
C50 C45 C46 C47 -1.4(6) . . . . ?
O11 N15 C51 C52 -1.8(9) . . . . ?
O11 N15 C51 C56 179.5(6) . . . . ?
O12 N15 C51 C52 177.9(7) . . . . ?
O12 N15 C51 C56 -0.8(10) . . . . ?
O19 N28 C98 C97 178.9(14) . . . . ?
O19 N28 C98 C99 7(2) . . . . ?
O20 N28 C98 C97 1(2) . . . . ?
O20 N28 C98 C99 -170.4(15) . . . . ?
N15 C51 C52 C53 -177.6(5) . . . . ?
N15 C51 C56 C55 178.7(5) . . . . ?
N16 C54 C55 C56 -178.3(4) . . . . ?
N17 C58 C59 C60 178.8(3) . . . . ?
N17 C58 C63 N18 -1.2(4) . . . . ?
N17 C58 C63 C62 -177.6(3) . . . . ?
N19 C65 C66 C67 -174.5(3) . . . . ?
N19 C65 C70 N20 -4.3(5) . . . . ?
N19 C65 C70 C69 173.7(3) . . . . ?
N21 C72 C73 C74 82.3(5) . . . . ?
N21 C72 C73 C78 -95.9(5) . . . . ?
N23 C81 C82 C83 -176.0(3) . . . . ?
N23 C81 C86 N24 -2.0(5) . . . . ?
N23 C81 C86 C85 174.7(3) . . . . ?
N25 C88 C89 C90 -178.3(4) . . . . ?
N25 C88 C93 N26 -2.4(6) . . . . ?
N25 C88 C93 C92 -177.9(4) . . . . ?
N27 C95 C96 C97 177.7(6) . . . . ?
N27 C95 C100 C99 -179.6(10) . . . . ?
N28 C98 C99 C100 175.0(14) . . . . ?
C51 C52 C53 C54 -1.4(7) . . . . ?
C52 C51 C56 C55 0.0(9) . . . . ?
C52 C53 C54 N16 179.6(4) . . . . ?
C52 C53 C54 C55 0.5(6) . . . . ?
C53 C54 C55 C56 0.7(7) . . . . ?
C54 N16 C57 O13 -1.6(5) . . . . ?
C54 N16 C57 N17 177.8(3) . . . . ?
C54 C55 C56 C51 -0.9(8) . . . . ?
C56 C51 C52 C53 1.1(8) . . . . ?
C57 N16 C54 C53 171.0(3) . . . . ?
C57 N16 C54 C55 -9.9(6) . . . . ?
C57 N17 C58 C59 39.7(5) . . . . ?
C57 N17 C58 C63 -143.3(3) . . . . ?
C58 N17 C57 O13 -2.0(5) . . . . ?
C58 N17 C57 N16 178.7(3) . . . . ?
C58 C59 C60 C61 -1.7(5) . . . . ?
C59 C58 C63 N18 175.9(3) . . . . ?
C59 C58 C63 C62 -0.4(5) . . . . ?
C59 C60 C61 C62 0.2(5) . . . . ?
C60 C61 C62 C63 1.1(5) . . . . ?
C61 C62 C63 N18 -177.2(3) . . . . ?
C61 C62 C63 C58 -1.0(5) . . . . ?
C63 N18 C64 O14 -3.4(5) . . . . ?
C63 N18 C64 N19 177.0(3) . . . . ?
C63 C58 C59 C60 1.8(5) . . . . ?
C64 N18 C63 C58 153.7(3) . . . . ?
C64 N18 C63 C62 -30.1(5) . . . . ?
C64 N19 C65 C66 -7.3(5) . . . . ?
C64 N19 C65 C70 175.7(3) . . . . ?
C65 N19 C64 O14 -3.0(5) . . . . ?
C65 N19 C64 N18 176.6(3) . . . . ?
C65 C66 C67 C68 0.3(6) . . . . ?
C66 C65 C70 N20 178.6(3) . . . . ?
C66 C65 C70 C69 -3.3(5) . . . . ?
C66 C67 C68 C69 -2.2(6) . . . . ?
C67 C68 C69 C70 1.2(6) . . . . ?
C68 C69 C70 N20 179.5(4) . . . . ?
C68 C69 C70 C65 1.5(6) . . . . ?
C70 N20 C71 O15 0.5(6) . . . . ?
C70 N20 C71 N21 -178.1(3) . . . . ?
C70 C65 C66 C67 2.4(5) . . . . ?
C71 N20 C70 C65 -142.3(4) . . . . ?
C71 N20 C70 C69 39.7(5) . . . . ?
C71 N21 C72 C73 89.4(4) . . . . ?
C72 N21 C71 O15 6.4(5) . . . . ?
C72 N21 C71 N20 -175.0(3) . . . . ?
C72 C73 C74 C75 178.0(4) . . . . ?
C72 C73 C78 C77 -178.7(4) . . . . ?
C73 C74 C75 C76 0.8(6) . . . . ?
C74 C73 C78 C77 2.9(7) . . . . ?
C74 C75 C76 C77 2.7(6) . . . . ?
C74 C75 C76 C79 -178.2(4) . . . . ?
C75 C76 C77 C78 -3.3(7) . . . . ?
C75 C76 C79 N22 -72.4(5) . . . . ?
C76 C77 C78 C73 0.5(8) . . . . ?
C77 C76 C79 N22 106.6(5) . . . . ?
C78 C73 C74 C75 -3.6(6) . . . . ?
C79 N22 C80 O16 -2.0(5) . . . . ?
C79 N22 C80 N23 177.0(3) . . . . ?
C79 C76 C77 C78 177.6(4) . . . . ?
C80 N22 C79 C76 97.3(4) . . . . ?
C80 N23 C81 C82 -50.7(5) . . . . ?
C80 N23 C81 C86 132.4(3) . . . . ?
C81 N23 C80 O16 6.0(5) . . . . ?
C81 N23 C80 N22 -173.0(3) . . . . ?
C81 C82 C83 C84 -0.6(6) . . . . ?
C82 C81 C86 N24 -179.0(3) . . . . ?
C82 C81 C86 C85 -2.3(5) . . . . ?
C82 C83 C84 C85 1.6(6) . . . . ?
C83 C84 C85 C86 -3.0(6) . . . . ?
C84 C85 C86 N24 179.9(3) . . . . ?
C84 C85 C86 C81 3.3(5) . . . . ?
C86 N24 C87 O17 -8.4(6) . . . . ?
C86 N24 C87 N25 170.6(3) . . . . ?
C86 C81 C82 C83 0.9(5) . . . . ?
C87 N24 C86 C81 -149.5(4) . . . . ?
C87 N24 C86 C85 33.9(6) . . . . ?
C87 N25 C88 C89 36.9(6) . . . . ?
C87 N25 C88 C93 -145.3(4) . . . . ?
C88 N25 C87 O17 -9.8(6) . . . . ?
C88 N25 C87 N24 171.1(3) . . . . ?
C88 C89 C90 C91 -3.7(6) . . . . ?
C89 C88 C93 N26 175.5(4) . . . . ?
C89 C88 C93 C92 -0.1(6) . . . . ?
C89 C90 C91 C92 -0.2(7) . . . . ?
C90 C91 C92 C93 3.9(7) . . . . ?
C91 C92 C93 N26 -179.3(4) . . . . ?
C91 C92 C93 C88 -3.8(7) . . . . ?
C93 N26 C94 O18 -3.5(7) . . . . ?
C93 N26 C94 N27 177.1(4) . . . . ?
C93 C88 C89 C90 3.9(6) . . . . ?
C94 N26 C93 C88 145.8(4) . . . . ?
C94 N26 C93 C92 -38.7(6) . . . . ?
C94 N27 C95 C96 -173.0(5) . . . . ?
C94 N27 C95 C100 7.5(11) . . . . ?
C95 N27 C94 O18 7.6(8) . . . . ?
C95 N27 C94 N26 -173.0(5) . . . . ?
C95 C96 C97 C98 4.9(12) . . . . ?
C96 C95 C100 C99 0.9(16) . . . . ?
C96 C97 C98 N28 -177.0(10) . . . . ?
C96 C97 C98 C99 -5.2(16) . . . . ?
C97 C98 C99 C100 4(2) . . . . ?
C98 C99 C100 C95 -1(2) . . . . ?
C100 C95 C96 C97 -2.8(11) . . . . ?
N34 C1A C121 C1B -24.0(9) . . . . ?
N34 C1A C123 C1D 24.0(13) . . . . ?
N34 C1B C121 C1A 27.8(11) . . . . ?
N34 C1B C122 C1C 51.7(13) . . . . ?
N34 C1B C122 C1D -41.9(8) . . . . ?
N34 C1C C122 C1B -41.1(11) . . . . ?
N34 C1C C122 C1D 49.2(7) . . . . ?
N34 C1D C123 C1A -24.0(13) . . . . ?
C1A N34 C1B C121 -26.3(10) . . . . ?
C1A N34 C1B C122 -143.4(10) . . . . ?
C1A N34 C1B C124 87.6(11) . . . . ?
C1A N34 C1C C122 168.4(11) . . . . ?
C1A N34 C1D C122 148.3(10) . . . . ?
C1A N34 C1D C123 21.8(11) . . . . ?
C1A N34 C121 C1B 150.6(11) . . . . ?
C1A N34 C122 C1B 115.0(16) . . . . ?
C1A N34 C122 C1C -20.2(19) . . . . ?
C1A N34 C122 C1D -124.1(16) . . . . ?
C1A N34 C123 C1D -156.9(12) . . . . ?
C1A N34 C124 C1B -116.3(11) . . . . ?
C1B N34 C1A C121 32.3(12) . . . . ?
C1B N34 C1A C123 -166.1(11) . . . . ?
C1B N34 C1C C122 45.0(12) . . . . ?
C1B N34 C1D C122 -66.5(11) . . . . ?
C1B N34 C1D C123 167.0(11) . . . . ?
C1B N34 C121 C1A -150.6(11) . . . . ?
C1B N34 C122 C1C -135.2(12) . . . . ?
C1B N34 C122 C1D 120.9(11) . . . . ?
C1B N34 C123 C1A 86(4) . . . . ?
C1B N34 C123 C1D -71(5) . . . . ?
C1C N34 C1A C121 -83.0(9) . . . . ?
C1C N34 C1A C123 78.6(8) . . . . ?
C1C N34 C1B C121 83.1(8) . . . . ?
C1C N34 C1B C122 -34.0(9) . . . . ?
C1C N34 C1B C124 -163.0(9) . . . . ?
C1C N34 C1D C122 47.4(7) . . . . ?
C1C N34 C1D C123 -79.1(9) . . . . ?
C1C N34 C121 C1A 100.1(10) . . . . ?
C1C N34 C121 C1B -109.3(10) . . . . ?
C1C N34 C122 C1B 135.2(12) . . . . ?
C1C N34 C122 C1D -103.9(11) . . . . ?
C1C N34 C123 C1A -102.1(9) . . . . ?
C1C N34 C123 C1D 100.9(10) . . . . ?
C1C N34 C124 C1B 56(3) . . . . ?
C1D N34 C1A C121 176.8(10) . . . . ?
C1D N34 C1A C123 -21.5(11) . . . . ?
C1D N34 C1B C121 -170.0(9) . . . . ?
C1D N34 C1B C122 72.9(11) . . . . ?
C1D N34 C1B C124 -56.1(12) . . . . ?
C1D N34 C1C C122 -75.9(11) . . . . ?
C1D N34 C121 C1A -13(4) . . . . ?
C1D N34 C121 C1B 138(4) . . . . ?
C1D N34 C122 C1B -120.9(11) . . . . ?
C1D N34 C122 C1C 103.9(11) . . . . ?
C1D N34 C123 C1A 156.9(12) . . . . ?
C1D N34 C124 C1B 130.9(12) . . . . ?
C121 N34 C1A C123 161.7(11) . . . . ?
C121 N34 C1B C122 -117.1(9) . . . . ?
C121 N34 C1B C124 113.9(9) . . . . ?
C121 N34 C1C C122 116.5(11) . . . . ?
C121 N34 C1D C122 159(4) . . . . ?
C121 N34 C1D C123 33(4) . . . . ?
C121 N34 C122 C1B 64.0(9) . . . . ?
C121 N34 C122 C1C -71.1(11) . . . . ?
C121 N34 C122 C1D -175.0(9) . . . . ?
C121 N34 C123 C1A -15.4(9) . . . . ?
C121 N34 C123 C1D -172.4(10) . . . . ?
C121 N34 C124 C1B -62.7(9) . . . . ?
C121 C1A C123 N34 18.8(11) . . . . ?
C121 C1A C123 C1D 43(2) . . . . ?
C121 C1B C122 N34 -47.6(7) . . . . ?
C121 C1B C122 C1C 4.1(16) . . . . ?
C121 C1B C122 C1D -89.4(10) . . . . ?
C121 C1B C124 N34 49.5(7) . . . . ?
C122 N34 C1A C121 -67.8(17) . . . . ?
C122 N34 C1A C123 93.8(16) . . . . ?
C122 N34 C1B C121 117.1(9) . . . . ?
C122 N34 C1B C124 -129.0(11) . . . . ?
C122 N34 C1D C123 -126.5(10) . . . . ?
C122 N34 C121 C1A 145.6(11) . . . . ?
C122 N34 C121 C1B -63.8(10) . . . . ?
C122 N34 C123 C1A -140.0(10) . . . . ?
C122 N34 C123 C1D 63.1(12) . . . . ?
C122 N34 C124 C1B 52.8(11) . . . . ?
C122 C1B C121 N34 44.8(7) . . . . ?
C122 C1B C121 C1A 72.5(12) . . . . ?
C122 C1B C124 N34 -39.0(8) . . . . ?
C122 C1D C123 N34 -34.9(6) . . . . ?
C122 C1D C123 C1A -58.9(15) . . . . ?
C123 N34 C1A C121 -161.7(11) . . . . ?
C123 N34 C1B C121 -106(4) . . . . ?
C123 N34 C1B C122 137(4) . . . . ?
C123 N34 C1B C124 8(5) . . . . ?
C123 N34 C1C C122 -133.2(11) . . . . ?
C123 N34 C1D C122 126.5(10) . . . . ?
C123 N34 C121 C1A 16.8(10) . . . . ?
C123 N34 C121 C1B 167.4(10) . . . . ?
C123 N34 C122 C1B -170.8(10) . . . . ?
C123 N34 C122 C1C 54.1(12) . . . . ?
C123 N34 C122 C1D -49.8(9) . . . . ?
C123 N34 C124 C1B -178.1(10) . . . . ?
C123 C1A C121 N34 -17.7(10) . . . . ?
C123 C1A C121 C1B -41.7(16) . . . . ?
C124 N34 C1A C121 94.4(9) . . . . ?
C124 N34 C1A C123 -103.9(9) . . . . ?
C124 N34 C1B C121 -113.9(9) . . . . ?
C124 N34 C1B C122 129.0(11) . . . . ?
C124 N34 C1C C122 -4(3) . . . . ?
C124 N34 C1D C122 -113.7(9) . . . . ?
C124 N34 C1D C123 119.8(10) . . . . ?
C124 N34 C121 C1A -97.0(10) . . . . ?
C124 N34 C121 C1B 53.7(9) . . . . ?
C124 N34 C122 C1B -46.3(9) . . . . ?
C124 N34 C122 C1C 178.5(10) . . . . ?
C124 N34 C122 C1D 74.6(9) . . . . ?
C124 N34 C123 C1A 93.7(9) . . . . ?
C124 N34 C123 C1D -63.3(10) . . . . ?
C124 C1B C121 N34 -57.8(9) . . . . ?
C124 C1B C121 C1A -30.0(14) . . . . ?
C124 C1B C122 N34 47.2(10) . . . . ?
C124 C1B C122 C1C 98.9(16) . . . . ?
C124 C1B C122 C1D 5.3(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.689 0.041 0.031 48 14 ' '
2 1.000 0.091 0.250 2227 404 ' '
3 1.000 0.114 0.750 2227 407 ' '
4 0.311 -0.041 0.969 48 14 ' '
5 0.500 0.000 0.500 225 50 ' '
6 0.500 0.500 1.000 225 50 ' '
7 0.689 0.459 0.531 48 14 ' '
8 0.311 0.541 0.469 48 14 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_01_a
_database_code_depnum_ccdc_archive 'CCDC 1892631'
loop_
_audit_author_name
_audit_author_address
'Dan Zhang'
;Northwest University
China
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C95 H147 N17 O15 P'
_chemical_formula_weight         1798.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   22.5953(16)
_cell_length_b                   26.3348(18)
_cell_length_c                   19.0456(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.180(4)
_cell_angle_gamma                90
_cell_volume                     11034.4(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      66.84

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_F_000             3884
_exptl_transmission_factor_min   0.5335
_exptl_transmission_factor_max   0.7528
_exptl_crystal_size_max          1.800
_exptl_crystal_size_mid          1.200
_exptl_crystal_size_min          0.800
_exptl_absorpt_coefficient_mu    0.726
_shelx_estimated_absorpt_T_min   0.355
_shelx_estimated_absorpt_T_max   0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5335
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean none
_diffrn_reflns_number            25064
_diffrn_reflns_av_unetI/netI     0.1184
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.383
_diffrn_reflns_theta_max         66.950
_diffrn_reflns_theta_full        66.950
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             14700
_reflns_number_gt                9257
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_max     0.975
_reflns_Friedel_fraction_full    0.975

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'Refined as a 2-component perfect inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.0500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14700
_refine_ls_number_parameters     1084
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1703
_refine_ls_R_factor_gt           0.1108
_refine_ls_wR_factor_ref         0.3009
_refine_ls_wR_factor_gt          0.2720
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001

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
C1 C -0.0237(5) 0.3343(5) 0.3225(6) 0.123(4) Uani 1 1 d . . . . .
C2 C -0.0191(6) 0.3659(5) 0.3812(6) 0.122(4) Uani 1 1 d . . . . .
H2 H -0.0546 0.3734 0.3982 0.147 Uiso 1 1 calc R U . . .
C3 C 0.0326(5) 0.3858(4) 0.4139(5) 0.107(3) Uani 1 1 d . . . . .
H3 H 0.0346 0.4072 0.4546 0.128 Uiso 1 1 calc R U . . .
C4 C 0.0866(5) 0.3755(4) 0.3888(5) 0.102(3) Uani 1 1 d . . . . .
C5 C 0.0802(5) 0.3451(5) 0.3303(5) 0.115(3) Uani 1 1 d . . . . .
H5 H 0.1154 0.3396 0.3121 0.138 Uiso 1 1 calc R U . . .
C6 C 0.0273(5) 0.3211(4) 0.2943(5) 0.112(3) Uani 1 1 d . . . . .
H6 H 0.0255 0.2983 0.2551 0.134 Uiso 1 1 calc R U . . .
C7 C 0.1596(5) 0.4230(5) 0.4806(5) 0.108(3) Uani 1 1 d . . . . .
C8 C 0.2497(4) 0.4647(5) 0.5577(4) 0.105(3) Uani 1 1 d . . . . .
C9 C 0.2377(5) 0.4567(6) 0.6252(5) 0.128(4) Uani 1 1 d . . . . .
H9 H 0.2076 0.4327 0.6303 0.153 Uiso 1 1 calc R U . . .
C10 C 0.2687(6) 0.4831(7) 0.6852(6) 0.142(5) Uani 1 1 d . . . . .
H10 H 0.2612 0.4757 0.7313 0.170 Uiso 1 1 calc R U . . .
C11 C 0.3104(6) 0.5201(6) 0.6787(6) 0.128(4) Uani 1 1 d . . . . .
H11 H 0.3307 0.5388 0.7198 0.154 Uiso 1 1 calc R U . . .
C12 C 0.3223(5) 0.5298(6) 0.6113(6) 0.126(4) Uani 1 1 d . . . . .
H12 H 0.3510 0.5553 0.6067 0.152 Uiso 1 1 calc R U . . .
C13 C 0.2927(4) 0.5026(4) 0.5504(5) 0.105(3) Uani 1 1 d . . . . .
C14 C 0.3232(5) 0.5532(4) 0.4546(6) 0.109(3) Uani 1 1 d . . . . .
C15 C 0.3414(6) 0.5863(5) 0.3377(6) 0.123(4) Uani 1 1 d . . . . .
C16 C 0.3319(7) 0.6380(6) 0.3463(7) 0.138(4) Uani 1 1 d . . . . .
H16 H 0.3130 0.6497 0.3831 0.166 Uiso 1 1 calc R U . . .
C17 C 0.3506(7) 0.6720(5) 0.2999(8) 0.142(5) Uani 1 1 d . . . . .
H17 H 0.3448 0.7074 0.3054 0.170 Uiso 1 1 calc R U . . .
C18 C 0.3768(7) 0.6555(5) 0.2467(7) 0.131(4) Uani 1 1 d . . . . .
H18 H 0.3883 0.6795 0.2150 0.157 Uiso 1 1 calc R U . . .
C19 C 0.3872(6) 0.6051(4) 0.2377(7) 0.129(4) Uani 1 1 d . . . . .
H19 H 0.4066 0.5945 0.2010 0.155 Uiso 1 1 calc R U . . .
C20 C 0.3688(5) 0.5688(4) 0.2833(6) 0.111(3) Uani 1 1 d . . . . .
C21 C 0.4155(5) 0.4920(4) 0.2438(6) 0.110(3) Uani 1 1 d . . . . .
C22 C 0.4470(4) 0.4082(4) 0.2081(5) 0.106(3) Uani 1 1 d . . . . .
H22A H 0.4242 0.3780 0.1857 0.127 Uiso 1 1 calc R U . . .
H22B H 0.4622 0.4263 0.1702 0.127 Uiso 1 1 calc R U . . .
C23 C 0.4999(4) 0.3912(5) 0.2653(5) 0.107(3) Uani 1 1 d . . . . .
C24 C 0.4950(4) 0.3473(4) 0.3031(5) 0.107(3) Uani 1 1 d . . . . .
H24 H 0.4582 0.3285 0.2920 0.128 Uiso 1 1 calc R U . . .
C25 C 0.5422(5) 0.3303(4) 0.3559(6) 0.109(3) Uani 1 1 d . . . . .
H25 H 0.5380 0.2995 0.3803 0.131 Uiso 1 1 calc R U . . .
C26 C 0.5979(4) 0.3582(5) 0.3752(5) 0.105(3) Uani 1 1 d . . . . .
C27 C 0.6004(5) 0.4024(6) 0.3376(5) 0.119(4) Uani 1 1 d . . . . .
H27 H 0.6365 0.4222 0.3497 0.143 Uiso 1 1 calc R U . . .
C28 C 0.5543(5) 0.4194(4) 0.2839(5) 0.110(3) Uani 1 1 d . . . . .
H28 H 0.5586 0.4500 0.2592 0.133 Uiso 1 1 calc R U . . .
C29 C 0.6480(5) 0.3404(5) 0.4321(5) 0.114(3) Uani 1 1 d . . . . .
H29A H 0.6585 0.3055 0.4198 0.137 Uiso 1 1 calc R U . . .
H29B H 0.6837 0.3622 0.4323 0.137 Uiso 1 1 calc R U . . .
C30 C 0.6192(5) 0.2978(4) 0.5333(7) 0.112(3) Uani 1 1 d . . . . .
C31 C 0.6070(5) 0.2579(4) 0.6448(6) 0.109(3) Uani 1 1 d . . . . .
C32 C 0.5575(6) 0.2241(6) 0.6199(8) 0.133(4) Uani 1 1 d . . . . .
H32 H 0.5314 0.2296 0.5738 0.160 Uiso 1 1 calc R U . . .
C33 C 0.5469(7) 0.1848(5) 0.6598(11) 0.145(5) Uani 1 1 d . . . . .
H33 H 0.5120 0.1643 0.6433 0.175 Uiso 1 1 calc R U . . .
C34 C 0.5878(7) 0.1736(5) 0.7268(11) 0.147(5) Uani 1 1 d . . . . .
H34 H 0.5831 0.1435 0.7525 0.176 Uiso 1 1 calc R U . . .
C35 C 0.6346(6) 0.2073(4) 0.7539(8) 0.132(4) Uani 1 1 d . . . . .
H35 H 0.6599 0.2021 0.8006 0.158 Uiso 1 1 calc R U . . .
C36 C 0.6444(5) 0.2487(4) 0.7128(6) 0.107(3) Uani 1 1 d . . . . .
C37 C 0.7489(5) 0.2699(4) 0.7836(5) 0.107(3) Uani 1 1 d . . . . .
C38 C 0.8529(5) 0.3060(5) 0.8237(5) 0.115(3) Uani 1 1 d . . . . .
C39 C 0.8871(6) 0.2620(5) 0.8415(6) 0.119(3) Uani 1 1 d . . . . .
H39 H 0.8693 0.2303 0.8246 0.143 Uiso 1 1 calc R U . . .
C40 C 0.9445(7) 0.2627(6) 0.8821(6) 0.133(4) Uani 1 1 d . . . . .
H40 H 0.9650 0.2316 0.8964 0.159 Uiso 1 1 calc R U . . .
C41 C 0.9727(6) 0.3067(7) 0.9024(6) 0.135(4) Uani 1 1 d . . . . .
H41 H 1.0141 0.3069 0.9277 0.162 Uiso 1 1 calc R U . . .
C42 C 0.9416(6) 0.3513(5) 0.8865(6) 0.124(3) Uani 1 1 d . . . . .
H42 H 0.9613 0.3820 0.9051 0.148 Uiso 1 1 calc R U . . .
C43 C 0.8830(5) 0.3542(4) 0.8447(5) 0.108(3) Uani 1 1 d . . . . .
C44 C 0.8547(5) 0.4413(5) 0.8633(6) 0.117(3) Uani 1 1 d . . . . .
C45 C 0.8224(5) 0.5323(4) 0.8464(6) 0.114(3) Uani 1 1 d . . . . .
C46 C 0.7845(5) 0.5663(5) 0.8048(6) 0.123(4) Uani 1 1 d . . . . .
H46 H 0.7577 0.5536 0.7625 0.147 Uiso 1 1 calc R U . . .
C47 C 0.7816(6) 0.6166(6) 0.8186(6) 0.127(4) Uani 1 1 d . . . . .
H47 H 0.7561 0.6384 0.7850 0.152 Uiso 1 1 calc R U . . .
C48 C 0.8161(7) 0.6357(6) 0.8822(8) 0.152(5) Uani 1 1 d . . . . .
C49 C 0.8546(11) 0.6003(8) 0.9295(11) 0.234(13) Uani 1 1 d . . . . .
H49 H 0.8745 0.6100 0.9770 0.281 Uiso 1 1 calc R U . . .
C50 C 0.8616(12) 0.5548(9) 0.9062(12) 0.250(14) Uani 1 1 d . . . . .
H50 H 0.8954 0.5355 0.9312 0.300 Uiso 1 1 calc R U . . .
C51 C 0.6595(6) 0.0677(5) 0.4268(8) 0.138(4) Uani 1 1 d . . . . .
H51A H 0.6807 0.0414 0.4604 0.165 Uiso 1 1 calc R U . . .
H51B H 0.6869 0.0775 0.3953 0.165 Uiso 1 1 calc R U . . .
C52 C 0.6029(6) 0.0444(6) 0.3803(8) 0.140(4) Uani 1 1 d . . . . .
H52A H 0.5829 0.0229 0.4108 0.168 Uiso 1 1 calc R U . . .
H52B H 0.5742 0.0718 0.3595 0.168 Uiso 1 1 calc R U . . .
C53 C 0.6163(7) 0.0130(5) 0.3209(6) 0.132(4) Uani 1 1 d . . . . .
H53A H 0.6440 -0.0149 0.3421 0.159 Uiso 1 1 calc R U . . .
H53B H 0.6379 0.0343 0.2919 0.159 Uiso 1 1 calc R U . . .
C54 C 0.5605(8) -0.0097(6) 0.2713(8) 0.145(5) Uani 1 1 d . . . . .
H54A H 0.5413 -0.0339 0.2983 0.218 Uiso 1 1 calc R U . . .
H54B H 0.5724 -0.0272 0.2313 0.218 Uiso 1 1 calc R U . . .
H54C H 0.5316 0.0175 0.2521 0.218 Uiso 1 1 calc R U . . .
C55 C 0.6032(6) 0.1038(8) 0.5116(8) 0.170(7) Uani 1 1 d . . . . .
H55A H 0.5652 0.0916 0.4792 0.204 Uiso 1 1 calc R U . . .
H55B H 0.5944 0.1368 0.5320 0.204 Uiso 1 1 calc R U . . .
C56 C 0.6226(6) 0.0666(8) 0.5714(9) 0.172(8) Uani 1 1 d . . . . .
H56A H 0.6514 0.0837 0.6115 0.207 Uiso 1 1 calc R U . . .
H56B H 0.6447 0.0385 0.5542 0.207 Uiso 1 1 calc R U . . .
C57 C 0.5701(8) 0.0441(11) 0.6008(12) 0.210(9) Uani 1 1 d . U . . .
H57A H 0.5444 0.0724 0.6108 0.252 Uiso 1 1 calc R U . . .
H57B H 0.5448 0.0229 0.5625 0.252 Uiso 1 1 calc R U . . .
C58 C 0.5875(9) 0.0136(13) 0.6650(12) 0.226(11) Uani 1 1 d . U . . .
C59 C 0.7114(5) 0.1283(5) 0.5148(9) 0.152(5) Uani 1 1 d . . . . .
H59A H 0.7288 0.0992 0.5455 0.183 Uiso 1 1 calc R U . . .
H59B H 0.7387 0.1353 0.4820 0.183 Uiso 1 1 calc R U . . .
C60 C 0.7130(9) 0.1734(8) 0.5626(12) 0.208(10) Uani 1 1 d . . . . .
H60A H 0.6897 0.1666 0.5998 0.250 Uiso 1 1 calc R U . . .
H60B H 0.6954 0.2034 0.5342 0.250 Uiso 1 1 calc R U . . .
C61 C 0.7836(11) 0.1827(9) 0.5994(16) 0.238(12) Uani 1 1 d . . . . .
H61A H 0.7988 0.1541 0.6323 0.286 Uiso 1 1 calc R U . . .
H61B H 0.8070 0.1831 0.5614 0.286 Uiso 1 1 calc R U . . .
C62 C 0.7936(12) 0.2288(10) 0.6386(14) 0.228(10) Uani 1 1 d . . . . .
H62A H 0.8370 0.2323 0.6610 0.341 Uiso 1 1 calc R U . . .
H62B H 0.7703 0.2287 0.6761 0.341 Uiso 1 1 calc R U . . .
H62C H 0.7805 0.2574 0.6057 0.341 Uiso 1 1 calc R U . . .
C63 C 0.6263(8) 0.1576(5) 0.4171(9) 0.151(6) Uani 1 1 d . . . . .
H63A H 0.5863 0.1485 0.3861 0.181 Uiso 1 1 calc R U . . .
H63B H 0.6201 0.1870 0.4469 0.181 Uiso 1 1 calc R U . . .
C64 C 0.6678(9) 0.1736(6) 0.3694(14) 0.188(8) Uani 1 1 d . . . . .
H64A H 0.6802 0.1431 0.3458 0.225 Uiso 1 1 calc R U . . .
H64B H 0.7049 0.1891 0.3994 0.225 Uiso 1 1 calc R U . . .
C65 C 0.6366(10) 0.2126(8) 0.3096(12) 0.202(9) Uani 1 1 d . . . . .
C66 C 0.5900(10) 0.1906(9) 0.2529(10) 0.187(7) Uani 1 1 d . . . . .
C67 C 0.7484(8) 0.8827(5) 0.0532(7) 0.144(5) Uani 1 1 d . . . . .
H67A H 0.7633 0.8678 0.1018 0.173 Uiso 1 1 calc R U . . .
H67B H 0.7082 0.8983 0.0515 0.173 Uiso 1 1 calc R U . . .
C68 C 0.7940(9) 0.9251(6) 0.0405(8) 0.163(6) Uani 1 1 d . . . . .
H68A H 0.8365 0.9139 0.0594 0.195 Uiso 1 1 calc R U . . .
H68B H 0.7882 0.9322 -0.0117 0.195 Uiso 1 1 calc R U . . .
C69 C 0.7812(9) 0.9713(6) 0.0791(10) 0.162(5) Uani 1 1 d . . . . .
H69A H 0.7395 0.9838 0.0581 0.195 Uiso 1 1 calc R U . . .
H69B H 0.7846 0.9637 0.1307 0.195 Uiso 1 1 calc R U . . .
C70 C 0.8264(9) 1.0099(6) 0.0707(8) 0.163(6) Uani 1 1 d . . . . .
H70A H 0.8151 1.0428 0.0878 0.245 Uiso 1 1 calc R U . . .
H70B H 0.8277 1.0125 0.0198 0.245 Uiso 1 1 calc R U . . .
H70C H 0.8666 0.9999 0.0991 0.245 Uiso 1 1 calc R U . . .
C71 C 0.7115(8) 0.8619(5) -0.0773(6) 0.144(5) Uani 1 1 d . . . . .
H71A H 0.7111 0.8350 -0.1137 0.173 Uiso 1 1 calc R U . . .
H71B H 0.7378 0.8896 -0.0880 0.173 Uiso 1 1 calc R U . . .
C72 C 0.6470(9) 0.8828(6) -0.0884(8) 0.161(6) Uani 1 1 d . . . . .
H72A H 0.6181 0.8546 -0.0882 0.193 Uiso 1 1 calc R U . . .
H72B H 0.6445 0.9063 -0.0485 0.193 Uiso 1 1 calc R U . . .
C73 C 0.6309(9) 0.9098(9) -0.1571(10) 0.191(6) Uani 1 1 d D U . . .
H73A H 0.6374 0.8870 -0.1960 0.229 Uiso 1 1 calc R U . . .
H73B H 0.6581 0.9395 -0.1553 0.229 Uiso 1 1 calc R U . . .
C74 C 0.5672(12) 0.9274(13) -0.1744(19) 0.266(12) Uani 1 1 d D U . . .
C75 C 0.6992(8) 0.8003(7) 0.0187(7) 0.157(5) Uani 1 1 d . . . . .
H75A H 0.7194 0.7866 0.0666 0.188 Uiso 1 1 calc R U . . .
H75B H 0.6613 0.8172 0.0236 0.188 Uiso 1 1 calc R U . . .
C76 C 0.6829(11) 0.7560(7) -0.0341(9) 0.188(8) Uani 1 1 d . . . . .
H76A H 0.6603 0.7689 -0.0814 0.225 Uiso 1 1 calc R U . . .
H76B H 0.7206 0.7396 -0.0410 0.225 Uiso 1 1 calc R U . . .
C77 C 0.6445(11) 0.7174(8) -0.0063(10) 0.195(8) Uani 1 1 d . U . . .
H77A H 0.6069 0.7345 -0.0002 0.234 Uiso 1 1 calc R U . . .
H77B H 0.6670 0.7063 0.0421 0.234 Uiso 1 1 calc R U . . .
C78 C 0.626(3) 0.6701(15) -0.0530(15) 0.38(3) Uani 1 1 d . U . . .
C79 C 0.8020(8) 0.8207(6) -0.0077(8) 0.151(5) Uani 1 1 d . . . . .
H79A H 0.8248 0.8486 -0.0244 0.181 Uiso 1 1 calc R U . . .
H79B H 0.7963 0.7936 -0.0447 0.181 Uiso 1 1 calc R U . . .
C80 C 0.8408(8) 0.7997(5) 0.0612(9) 0.156(6) Uani 1 1 d . . . . .
H80A H 0.8239 0.7667 0.0722 0.188 Uiso 1 1 calc R U . . .
H80B H 0.8396 0.8233 0.1014 0.188 Uiso 1 1 calc R U . . .
C81 C 0.9079(10) 0.7921(6) 0.0556(9) 0.170(6) Uani 1 1 d . . . . .
H81A H 0.9086 0.7727 0.0113 0.203 Uiso 1 1 calc R U . . .
H81B H 0.9266 0.8257 0.0516 0.203 Uiso 1 1 calc R U . . .
C82 C 0.9441(10) 0.7649(8) 0.1186(13) 0.200(8) Uani 1 1 d . . . . .
H82A H 0.9863 0.7768 0.1283 0.299 Uiso 1 1 calc R U . . .
H82B H 0.9429 0.7284 0.1087 0.299 Uiso 1 1 calc R U . . .
H82C H 0.9272 0.7715 0.1608 0.299 Uiso 1 1 calc R U . . .
N1 N -0.0805(6) 0.3091(6) 0.2869(8) 0.150(4) Uani 1 1 d . . . . .
N2 N 0.1428(4) 0.3969(3) 0.4183(4) 0.107(3) Uani 1 1 d . . . . .
H2A H 0.1709 0.3929 0.3935 0.128 Uiso 1 1 calc R U . . .
N3 N 0.2193(3) 0.4396(4) 0.4969(4) 0.110(3) Uani 1 1 d . . . . .
H3A H 0.2403 0.4333 0.4643 0.132 Uiso 1 1 calc R U . . .
N4 N 0.3039(4) 0.5113(3) 0.4816(4) 0.102(2) Uani 1 1 d . . . . .
H4 H 0.2972 0.4851 0.4520 0.123 Uiso 1 1 calc R U . . .
N5 N 0.3216(4) 0.5508(3) 0.3824(4) 0.107(3) Uani 1 1 d . . . . .
H5A H 0.3057 0.5228 0.3608 0.128 Uiso 1 1 calc R U . . .
N6 N 0.3742(5) 0.5157(3) 0.2758(5) 0.116(3) Uani 1 1 d . . . . .
H6A H 0.3492 0.4963 0.2930 0.139 Uiso 1 1 calc R U . . .
N7 N 0.4048(4) 0.4424(3) 0.2362(4) 0.107(3) Uani 1 1 d . . . . .
H7 H 0.3724 0.4295 0.2478 0.129 Uiso 1 1 calc R U . . .
N8 N 0.6377(4) 0.3396(4) 0.5051(5) 0.117(3) Uani 1 1 d . . . . .
H8 H 0.6439 0.3675 0.5312 0.140 Uiso 1 1 calc R U . . .
N9 N 0.6189(4) 0.3016(3) 0.6033(5) 0.106(2) Uani 1 1 d . . . . .
H9A H 0.6261 0.3313 0.6247 0.127 Uiso 1 1 calc R U . . .
N10 N 0.6949(4) 0.2832(3) 0.7395(5) 0.109(3) Uani 1 1 d . . . . .
H10A H 0.6901 0.3152 0.7260 0.131 Uiso 1 1 calc R U . . .
N11 N 0.7918(4) 0.3070(4) 0.7816(4) 0.109(3) Uani 1 1 d . . . . .
H11A H 0.7807 0.3330 0.7525 0.131 Uiso 1 1 calc R U . . .
N12 N 0.8511(4) 0.3985(4) 0.8221(5) 0.119(3) Uani 1 1 d . . . . .
H12A H 0.8272 0.3990 0.7786 0.143 Uiso 1 1 calc R U . . .
N13 N 0.8216(4) 0.4811(4) 0.8249(5) 0.116(3) Uani 1 1 d . . . . .
H13 H 0.7978 0.4735 0.7829 0.139 Uiso 1 1 calc R U . . .
N14 N 0.8165(9) 0.6875(5) 0.9006(8) 0.198(8) Uani 1 1 d . . . . .
N15 N 0.7414(6) 0.8402(4) -0.0042(5) 0.138(4) Uani 1 1 d . . . . .
N16 N 0.6500(4) 0.1116(4) 0.4685(6) 0.133(3) Uani 1 1 d . . . . .
O1 O -0.1251(5) 0.3203(6) 0.3110(7) 0.192(5) Uani 1 1 d . . . . .
O2 O -0.0849(5) 0.2839(4) 0.2320(7) 0.154(3) Uani 1 1 d . . . . .
O3 O 0.1247(3) 0.4364(3) 0.5181(4) 0.124(3) Uani 1 1 d . . . . .
O4 O 0.3444(4) 0.5927(3) 0.4910(4) 0.122(2) Uani 1 1 d . . . . .
O5 O 0.4581(4) 0.5146(3) 0.2267(4) 0.128(3) Uani 1 1 d . . . . .
O6 O 0.6029(3) 0.2577(3) 0.4968(4) 0.119(2) Uani 1 1 d . . . . .
O7 O 0.7604(4) 0.2314(4) 0.8193(4) 0.134(3) Uani 1 1 d . . . . .
O8 O 0.8823(4) 0.4447(4) 0.9250(4) 0.138(3) Uani 1 1 d . . . . .
O9 O 0.8416(14) 0.7015(7) 0.9566(12) 0.363(19) Uani 1 1 d . . . . .
O10 O 0.7850(5) 0.7168(5) 0.8588(6) 0.164(4) Uani 1 1 d . . . . .
O11 O 0.2718(3) 0.4672(2) 0.2969(3) 0.0948(19) Uani 1 1 d . . . . .
O12 O 0.3259(3) 0.3830(2) 0.3054(3) 0.099(2) Uani 1 1 d . . . . .
O13 O 0.3010(3) 0.4203(3) 0.4152(3) 0.103(2) Uani 1 1 d . . . . .
O14 O 0.2174(3) 0.3862(3) 0.3175(3) 0.102(2) Uani 1 1 d . . . . .
P1 P 0.27941(11) 0.41390(9) 0.33358(12) 0.0970(14) Uani 1 1 d . . . . .
N18 N 0.5000 0.4598(4) 0.5000 0.098(3) Uiso 1 2 d S . P . .
C92 C 0.4611(13) 0.4866(11) 0.5405(15) 0.231(10) Uiso 1 1 d . . . . .
C91 C 0.462(2) 0.4344(18) 0.439(3) 0.330(19) Uiso 1 1 d . . . . .
C83 C 0.5084(12) 0.6872(11) 0.4200(10) 0.226(9) Uiso 1 1 d D . . . .
C87 C 0.5273(10) 0.7518(9) 0.5086(14) 0.212(9) Uiso 1 1 d D . . . .
C85 C 0.5486(13) 0.6223(12) 0.3048(15) 0.228(9) Uiso 1 1 d . . . . .
C84 C 0.5386(15) 0.6369(14) 0.3874(19) 0.266(12) Uiso 1 1 d . . . . .
C90 C 0.6919(12) 0.7852(11) 0.5526(15) 0.233(10) Uiso 1 1 d D . . . .
C88 C 0.5858(10) 0.7275(8) 0.5323(11) 0.182(6) Uiso 1 1 d . . . . .
C86 C 0.548(3) 0.672(3) 0.273(3) 0.39(3) Uiso 1 1 d . . . . .
C89 C 0.6210(13) 0.7720(12) 0.5161(16) 0.238(10) Uiso 1 1 d D . . . .
N17 N 0.5000 0.6993(10) 0.5000 0.198(8) Uiso 1 2 d DS . P . .
O15 O 0.8291(6) 0.8978(6) 0.8506(8) 0.198(5) Uiso 1 1 d . . . . .
C95 C 0.7851(7) 0.8424(7) 0.7577(8) 0.152(5) Uiso 1 1 d . . . . .
C94 C 0.8341(10) 0.8558(9) 0.8113(11) 0.184(6) Uiso 1 1 d . . . . .
C93 C 0.8874(10) 0.8275(9) 0.8288(12) 0.195(7) Uiso 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
C1 C2 1.379(16) . ?
C1 C6 1.423(16) . ?
C1 N1 1.465(16) . ?
C2 C3 1.304(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.434(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.353(14) . ?
C4 N2 1.386(13) . ?
C5 C6 1.386(16) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O3 1.231(12) . ?
C7 N2 1.348(13) . ?
C7 N3 1.383(13) . ?
C8 N3 1.374(12) . ?
C8 C9 1.390(13) . ?
C8 C13 1.422(15) . ?
C9 C10 1.383(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.38(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(15) . ?
C12 H12 0.9500 . ?
C13 N4 1.410(12) . ?
C14 O4 1.281(12) . ?
C14 N4 1.332(13) . ?
C14 N5 1.368(13) . ?
C15 C16 1.395(18) . ?
C15 C20 1.399(16) . ?
C15 N5 1.406(14) . ?
C16 C17 1.39(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.36(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.364(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.416(16) . ?
C19 H19 0.9500 . ?
C20 N6 1.414(13) . ?
C21 O5 1.238(13) . ?
C21 N7 1.329(13) . ?
C21 N6 1.375(14) . ?
C22 C23 1.490(14) . ?
C22 N7 1.496(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.380(15) . ?
C23 C28 1.410(13) . ?
C24 C25 1.363(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.433(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(17) . ?
C26 C29 1.455(15) . ?
C27 C28 1.359(16) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 N8 1.460(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O6 1.270(13) . ?
C30 N8 1.335(14) . ?
C30 N9 1.339(14) . ?
C31 C36 1.396(16) . ?
C31 C32 1.422(17) . ?
C31 N9 1.456(13) . ?
C32 C33 1.336(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.43(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(18) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(16) . ?
C35 H35 0.9500 . ?
C36 N10 1.457(13) . ?
C37 O7 1.218(13) . ?
C37 N10 1.360(15) . ?
C37 N11 1.382(13) . ?
C38 C39 1.391(17) . ?
C38 N11 1.431(14) . ?
C38 C43 1.452(16) . ?
C39 C40 1.351(18) . ?
C39 H39 0.9500 . ?
C40 C41 1.34(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.368(19) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(17) . ?
C42 H42 0.9500 . ?
C43 N12 1.386(14) . ?
C44 O8 1.202(13) . ?
C44 N12 1.366(14) . ?
C44 N13 1.394(14) . ?
C45 C46 1.361(16) . ?
C45 C50 1.404(19) . ?
C45 N13 1.408(13) . ?
C46 C47 1.356(17) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(18) . ?
C47 H47 0.9500 . ?
C48 N14 1.409(19) . ?
C48 C49 1.44(2) . ?
C49 C50 1.30(2) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 N16 1.446(15) . ?
C51 C52 1.511(18) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.488(17) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.52(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 N16 1.492(18) . ?
C55 C56 1.49(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.54(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.44(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C59 C60 1.49(2) . ?
C59 N16 1.529(14) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.61(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.42(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.51(3) . ?
C63 N16 1.574(19) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.58(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.45(3) . ?
C67 N15 1.548(16) . ?
C67 C68 1.57(2) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.48(2) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.48(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 N15 1.514(17) . ?
C71 C72 1.53(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.46(2) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.48(2) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C75 C76 1.53(2) . ?
C75 N15 1.548(19) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.51(2) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.53(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C79 N15 1.478(19) . ?
C79 C80 1.51(2) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.56(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.48(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
N1 O2 1.222(16) . ?
N1 O1 1.234(17) . ?
N2 H2A 0.8800 . ?
N3 H3A 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5A 0.8800 . ?
N6 H6A 0.8800 . ?
N7 H7 0.8800 . ?
N8 H8 0.8800 . ?
N9 H9A 0.8800 . ?
N10 H10A 0.8800 . ?
N11 H11A 0.8800 . ?
N12 H12A 0.8800 . ?
N13 H13 0.8800 . ?
N14 O9 1.149(17) . ?
N14 O10 1.215(15) . ?
O11 P1 1.559(6) . ?
O12 P1 1.522(6) . ?
O13 P1 1.529(7) . ?
O14 P1 1.547(7) . ?
N18 C91 1.44(5) 2_656 ?
N18 C91 1.44(5) . ?
N18 C92 1.47(3) . ?
N18 C92 1.47(3) 2_656 ?
C83 N17 1.610(15) . ?
C83 C84 1.67(4) . ?
C87 C87 1.20(4) 2_656 ?
C87 C88 1.44(3) . ?
C87 N17 1.51(2) . ?
C85 C86 1.45(6) . ?
C85 C84 1.68(4) . ?
C90 C89 1.63(2) . ?
C88 C89 1.49(3) . ?
N17 C87 1.51(2) 2_656 ?
N17 C83 1.610(15) 2_656 ?
O15 C94 1.36(2) . ?
C95 C94 1.37(2) . ?
C94 C93 1.39(3) . ?

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
C2 C1 C6 122.4(11) . . ?
C2 C1 N1 123.0(12) . . ?
C6 C1 N1 114.5(12) . . ?
C3 C2 C1 121.6(11) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 120.2(10) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 N2 119.4(9) . . ?
C5 C4 C3 116.5(10) . . ?
N2 C4 C3 123.9(9) . . ?
C4 C5 C6 126.7(10) . . ?
C4 C5 H5 116.7 . . ?
C6 C5 H5 116.7 . . ?
C5 C6 C1 112.5(10) . . ?
C5 C6 H6 123.8 . . ?
C1 C6 H6 123.8 . . ?
O3 C7 N2 124.6(9) . . ?
O3 C7 N3 120.0(9) . . ?
N2 C7 N3 115.0(8) . . ?
N3 C8 C9 122.7(10) . . ?
N3 C8 C13 118.5(8) . . ?
C9 C8 C13 118.6(9) . . ?
C10 C9 C8 121.3(13) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 120.5(11) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 119.5(11) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 120.9(13) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 N4 122.4(11) . . ?
C12 C13 C8 119.2(9) . . ?
N4 C13 C8 118.4(8) . . ?
O4 C14 N4 125.5(9) . . ?
O4 C14 N5 120.1(11) . . ?
N4 C14 N5 114.3(9) . . ?
C16 C15 C20 121.0(11) . . ?
C16 C15 N5 119.9(12) . . ?
C20 C15 N5 119.1(10) . . ?
C17 C16 C15 118.4(14) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C18 C17 C16 121.1(12) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 121.4(12) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 119.8(13) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 118.2(10) . . ?
C15 C20 N6 117.6(10) . . ?
C19 C20 N6 124.2(11) . . ?
O5 C21 N7 125.2(11) . . ?
O5 C21 N6 123.0(10) . . ?
N7 C21 N6 111.7(9) . . ?
C23 C22 N7 112.9(7) . . ?
C23 C22 H22A 109.0 . . ?
N7 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
N7 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C28 118.6(10) . . ?
C24 C23 C22 119.1(9) . . ?
C28 C23 C22 122.2(11) . . ?
C25 C24 C23 121.2(10) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 120.9(10) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 116.1(9) . . ?
C27 C26 C29 123.0(10) . . ?
C25 C26 C29 120.9(11) . . ?
C28 C27 C26 123.7(11) . . ?
C28 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
C27 C28 C23 119.4(11) . . ?
C27 C28 H28 120.3 . . ?
C23 C28 H28 120.3 . . ?
N8 C29 C26 116.6(9) . . ?
N8 C29 H29A 108.1 . . ?
C26 C29 H29A 108.1 . . ?
N8 C29 H29B 108.1 . . ?
C26 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
O6 C30 N8 123.0(11) . . ?
O6 C30 N9 122.7(11) . . ?
N8 C30 N9 114.3(10) . . ?
C36 C31 C32 117.6(11) . . ?
C36 C31 N9 119.5(10) . . ?
C32 C31 N9 122.8(11) . . ?
C33 C32 C31 121.6(14) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 120.4(14) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 118.9(15) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 119.9(15) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 121.2(11) . . ?
C35 C36 N10 120.3(11) . . ?
C31 C36 N10 118.4(9) . . ?
O7 C37 N10 127.4(11) . . ?
O7 C37 N11 122.9(11) . . ?
N10 C37 N11 109.7(10) . . ?
C39 C38 N11 124.3(12) . . ?
C39 C38 C43 117.6(11) . . ?
N11 C38 C43 118.0(10) . . ?
C40 C39 C38 122.4(13) . . ?
C40 C39 H39 118.8 . . ?
C38 C39 H39 118.8 . . ?
C41 C40 C39 120.6(14) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 119.7(13) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C43 123.4(13) . . ?
C41 C42 H42 118.3 . . ?
C43 C42 H42 118.3 . . ?
C42 C43 N12 125.9(11) . . ?
C42 C43 C38 115.9(11) . . ?
N12 C43 C38 118.2(10) . . ?
O8 C44 N12 124.9(11) . . ?
O8 C44 N13 123.7(11) . . ?
N12 C44 N13 111.5(9) . . ?
C46 C45 C50 113.1(12) . . ?
C46 C45 N13 119.7(10) . . ?
C50 C45 N13 127.1(12) . . ?
C45 C46 C47 125.6(11) . . ?
C45 C46 H46 117.2 . . ?
C47 C46 H46 117.2 . . ?
C46 C47 C48 118.9(13) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
C47 C48 N14 122.8(15) . . ?
C47 C48 C49 116.9(14) . . ?
N14 C48 C49 120.2(13) . . ?
C50 C49 C48 119.1(15) . . ?
C50 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C49 C50 C45 124.1(16) . . ?
C49 C50 H50 117.9 . . ?
C45 C50 H50 117.9 . . ?
N16 C51 C52 115.7(10) . . ?
N16 C51 H51A 108.3 . . ?
C52 C51 H51A 108.4 . . ?
N16 C51 H51B 108.4 . . ?
C52 C51 H51B 108.4 . . ?
H51A C51 H51B 107.4 . . ?
C53 C52 C51 112.2(11) . . ?
C53 C52 H52A 109.2 . . ?
C51 C52 H52A 109.2 . . ?
C53 C52 H52B 109.2 . . ?
C51 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C52 C53 C54 114.0(11) . . ?
C52 C53 H53A 108.7 . . ?
C54 C53 H53A 108.7 . . ?
C52 C53 H53B 108.7 . . ?
C54 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N16 C55 C56 112.9(12) . . ?
N16 C55 H55A 109.0 . . ?
C56 C55 H55A 109.0 . . ?
N16 C55 H55B 109.0 . . ?
C56 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 C57 114.5(15) . . ?
C55 C56 H56A 108.6 . . ?
C57 C56 H56A 108.6 . . ?
C55 C56 H56B 108.6 . . ?
C57 C56 H56B 108.6 . . ?
H56A C56 H56B 107.6 . . ?
C58 C57 C56 116.0(17) . . ?
C58 C57 H57A 108.3 . . ?
C56 C57 H57A 108.3 . . ?
C58 C57 H57B 108.3 . . ?
C56 C57 H57B 108.3 . . ?
H57A C57 H57B 107.4 . . ?
C60 C59 N16 118.3(11) . . ?
C60 C59 H59A 107.7 . . ?
N16 C59 H59A 107.7 . . ?
C60 C59 H59B 107.7 . . ?
N16 C59 H59B 107.7 . . ?
H59A C59 H59B 107.1 . . ?
C59 C60 C61 105.7(15) . . ?
C59 C60 H60A 110.6 . . ?
C61 C60 H60A 110.6 . . ?
C59 C60 H60B 110.6 . . ?
C61 C60 H60B 110.6 . . ?
H60A C60 H60B 108.7 . . ?
C62 C61 C60 113(2) . . ?
C62 C61 H61A 109.1 . . ?
C60 C61 H61A 109.1 . . ?
C62 C61 H61B 109.1 . . ?
C60 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 N16 114.9(12) . . ?
C64 C63 H63A 108.5 . . ?
N16 C63 H63A 108.5 . . ?
C64 C63 H63B 108.5 . . ?
N16 C63 H63B 108.5 . . ?
H63A C63 H63B 107.5 . . ?
C63 C64 C65 112.4(17) . . ?
C63 C64 H64A 109.1 . . ?
C65 C64 H64A 109.1 . . ?
C63 C64 H64B 109.1 . . ?
C65 C64 H64B 109.1 . . ?
H64A C64 H64B 107.9 . . ?
C66 C65 C64 114.0(18) . . ?
N15 C67 C68 111.6(10) . . ?
N15 C67 H67A 109.3 . . ?
C68 C67 H67A 109.3 . . ?
N15 C67 H67B 109.3 . . ?
C68 C67 H67B 109.3 . . ?
H67A C67 H67B 108.0 . . ?
C69 C68 C67 107.2(11) . . ?
C69 C68 H68A 110.3 . . ?
C67 C68 H68A 110.3 . . ?
C69 C68 H68B 110.3 . . ?
C67 C68 H68B 110.3 . . ?
H68A C68 H68B 108.5 . . ?
C70 C69 C68 107.0(14) . . ?
C70 C69 H69A 110.3 . . ?
C68 C69 H69A 110.3 . . ?
C70 C69 H69B 110.3 . . ?
C68 C69 H69B 110.3 . . ?
H69A C69 H69B 108.6 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N15 C71 C72 118.4(11) . . ?
N15 C71 H71A 107.7 . . ?
C72 C71 H71A 107.7 . . ?
N15 C71 H71B 107.7 . . ?
C72 C71 H71B 107.7 . . ?
H71A C71 H71B 107.1 . . ?
C73 C72 C71 109.5(15) . . ?
C73 C72 H72A 109.8 . . ?
C71 C72 H72A 109.8 . . ?
C73 C72 H72B 109.8 . . ?
C71 C72 H72B 109.8 . . ?
H72A C72 H72B 108.2 . . ?
C72 C73 C74 113(2) . . ?
C72 C73 H73A 109.1 . . ?
C74 C73 H73A 109.1 . . ?
C72 C73 H73B 109.1 . . ?
C74 C73 H73B 109.1 . . ?
H73A C73 H73B 107.8 . . ?
C76 C75 N15 113.9(10) . . ?
C76 C75 H75A 108.8 . . ?
N15 C75 H75A 108.8 . . ?
C76 C75 H75B 108.8 . . ?
N15 C75 H75B 108.8 . . ?
H75A C75 H75B 107.7 . . ?
C77 C76 C75 110.8(13) . . ?
C77 C76 H76A 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 108.1 . . ?
C76 C77 C78 116.4(17) . . ?
C76 C77 H77A 108.2 . . ?
C78 C77 H77A 108.2 . . ?
C76 C77 H77B 108.2 . . ?
C78 C77 H77B 108.2 . . ?
H77A C77 H77B 107.4 . . ?
N15 C79 C80 116.6(11) . . ?
N15 C79 H79A 108.1 . . ?
C80 C79 H79A 108.1 . . ?
N15 C79 H79B 108.1 . . ?
C80 C79 H79B 108.1 . . ?
H79A C79 H79B 107.3 . . ?
C79 C80 C81 111.6(12) . . ?
C79 C80 H80A 109.3 . . ?
C81 C80 H80A 109.3 . . ?
C79 C80 H80B 109.3 . . ?
C81 C80 H80B 109.3 . . ?
H80A C80 H80B 108.0 . . ?
C82 C81 C80 112.0(16) . . ?
C82 C81 H81A 109.2 . . ?
C80 C81 H81A 109.2 . . ?
C82 C81 H81B 109.2 . . ?
C80 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O2 N1 O1 122.2(13) . . ?
O2 N1 C1 122.2(14) . . ?
O1 N1 C1 115.0(15) . . ?
C7 N2 C4 127.7(8) . . ?
C7 N2 H2A 116.1 . . ?
C4 N2 H2A 116.1 . . ?
C8 N3 C7 128.0(8) . . ?
C8 N3 H3A 116.0 . . ?
C7 N3 H3A 116.0 . . ?
C14 N4 C13 129.5(9) . . ?
C14 N4 H4 115.2 . . ?
C13 N4 H4 115.2 . . ?
C14 N5 C15 129.7(9) . . ?
C14 N5 H5A 115.1 . . ?
C15 N5 H5A 115.1 . . ?
C21 N6 C20 125.3(9) . . ?
C21 N6 H6A 117.3 . . ?
C20 N6 H6A 117.3 . . ?
C21 N7 C22 121.0(9) . . ?
C21 N7 H7 119.5 . . ?
C22 N7 H7 119.5 . . ?
C30 N8 C29 121.8(10) . . ?
C30 N8 H8 119.1 . . ?
C29 N8 H8 119.1 . . ?
C30 N9 C31 121.7(9) . . ?
C30 N9 H9A 119.1 . . ?
C31 N9 H9A 119.1 . . ?
C37 N10 C36 125.2(9) . . ?
C37 N10 H10A 117.4 . . ?
C36 N10 H10A 117.4 . . ?
C37 N11 C38 124.4(10) . . ?
C37 N11 H11A 117.8 . . ?
C38 N11 H11A 117.8 . . ?
C44 N12 C43 123.9(9) . . ?
C44 N12 H12A 118.0 . . ?
C43 N12 H12A 118.0 . . ?
C44 N13 C45 126.8(9) . . ?
C44 N13 H13 116.6 . . ?
C45 N13 H13 116.6 . . ?
O9 N14 O10 119.8(14) . . ?
O9 N14 C48 120.9(15) . . ?
O10 N14 C48 118.9(13) . . ?
C79 N15 C71 108.2(10) . . ?
C79 N15 C75 114.4(12) . . ?
C71 N15 C75 109.9(12) . . ?
C79 N15 C67 109.7(12) . . ?
C71 N15 C67 109.2(10) . . ?
C75 N15 C67 105.3(10) . . ?
C51 N16 C55 113.9(12) . . ?
C51 N16 C59 108.5(9) . . ?
C55 N16 C59 112.7(11) . . ?
C51 N16 C63 110.3(11) . . ?
C55 N16 C63 105.4(12) . . ?
C59 N16 C63 105.8(11) . . ?
O12 P1 O13 109.4(4) . . ?
O12 P1 O14 110.2(4) . . ?
O13 P1 O14 108.5(4) . . ?
O12 P1 O11 109.8(3) . . ?
O13 P1 O11 109.5(4) . . ?
O14 P1 O11 109.5(4) . . ?
C91 N18 C91 124(4) 2_656 . ?
C91 N18 C92 97(2) 2_656 . ?
C91 N18 C92 109(2) . . ?
C91 N18 C92 109(2) 2_656 2_656 ?
C91 N18 C92 97(2) . 2_656 ?
C92 N18 C92 123(2) . 2_656 ?
N17 C83 C84 131(2) . . ?
C87 C87 C88 153.3(14) 2_656 . ?
C87 C87 N17 66.5(9) 2_656 . ?
C88 C87 N17 87.1(15) . . ?
C86 C85 C84 101(3) . . ?
C85 C84 C83 133(3) . . ?
C87 C88 C89 94.6(19) . . ?
C88 C89 C90 127(2) . . ?
C87 N17 C87 47.0(18) 2_656 . ?
C87 N17 C83 102.3(17) 2_656 . ?
C87 N17 C83 98.6(17) . . ?
C87 N17 C83 98.6(17) 2_656 2_656 ?
C87 N17 C83 102.3(17) . 2_656 ?
C83 N17 C83 157(3) . 2_656 ?
O15 C94 C95 117.8(19) . . ?
O15 C94 C93 119(2) . . ?
C95 C94 C93 123(2) . . ?

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
C6 C1 C2 C3 0.5(19) . . . . ?
N1 C1 C2 C3 176.6(12) . . . . ?
C1 C2 C3 C4 0.6(17) . . . . ?
C2 C3 C4 C5 0.6(15) . . . . ?
C2 C3 C4 N2 177.0(10) . . . . ?
N2 C4 C5 C6 -179.7(10) . . . . ?
C3 C4 C5 C6 -3.1(16) . . . . ?
C4 C5 C6 C1 4.0(16) . . . . ?
C2 C1 C6 C5 -2.5(16) . . . . ?
N1 C1 C6 C5 -179.0(10) . . . . ?
N3 C8 C9 C10 -179.3(11) . . . . ?
C13 C8 C9 C10 -3.0(18) . . . . ?
C8 C9 C10 C11 3(2) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C10 C11 C12 C13 0.0(19) . . . . ?
C11 C12 C13 N4 -179.7(10) . . . . ?
C11 C12 C13 C8 0.3(16) . . . . ?
N3 C8 C13 C12 177.6(10) . . . . ?
C9 C8 C13 C12 1.2(15) . . . . ?
N3 C8 C13 N4 -2.4(14) . . . . ?
C9 C8 C13 N4 -178.8(10) . . . . ?
C20 C15 C16 C17 -0.5(19) . . . . ?
N5 C15 C16 C17 -178.2(11) . . . . ?
C15 C16 C17 C18 0.8(19) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C17 C18 C19 C20 2(2) . . . . ?
C16 C15 C20 C19 0.7(18) . . . . ?
N5 C15 C20 C19 178.5(10) . . . . ?
C16 C15 C20 N6 -177.0(11) . . . . ?
N5 C15 C20 N6 0.8(16) . . . . ?
C18 C19 C20 C15 -1.4(18) . . . . ?
C18 C19 C20 N6 176.2(12) . . . . ?
N7 C22 C23 C24 89.7(11) . . . . ?
N7 C22 C23 C28 -88.2(10) . . . . ?
C28 C23 C24 C25 -1.9(14) . . . . ?
C22 C23 C24 C25 -179.9(9) . . . . ?
C23 C24 C25 C26 1.5(15) . . . . ?
C24 C25 C26 C27 0.1(14) . . . . ?
C24 C25 C26 C29 179.4(10) . . . . ?
C25 C26 C27 C28 -1.2(15) . . . . ?
C29 C26 C27 C28 179.5(10) . . . . ?
C26 C27 C28 C23 0.8(16) . . . . ?
C24 C23 C28 C27 0.8(14) . . . . ?
C22 C23 C28 C27 178.7(9) . . . . ?
C27 C26 C29 N8 113.5(11) . . . . ?
C25 C26 C29 N8 -65.8(13) . . . . ?
C36 C31 C32 C33 0.0(17) . . . . ?
N9 C31 C32 C33 -178.7(11) . . . . ?
C31 C32 C33 C34 -4(2) . . . . ?
C32 C33 C34 C35 7(2) . . . . ?
C33 C34 C35 C36 -5.9(19) . . . . ?
C34 C35 C36 C31 1.5(18) . . . . ?
C34 C35 C36 N10 -177.4(11) . . . . ?
C32 C31 C36 C35 1.5(15) . . . . ?
N9 C31 C36 C35 -179.7(10) . . . . ?
C32 C31 C36 N10 -179.5(9) . . . . ?
N9 C31 C36 N10 -0.7(13) . . . . ?
N11 C38 C39 C40 -179.2(10) . . . . ?
C43 C38 C39 C40 5.6(15) . . . . ?
C38 C39 C40 C41 -5.2(18) . . . . ?
C39 C40 C41 C42 4.9(19) . . . . ?
C40 C41 C42 C43 -5.6(19) . . . . ?
C41 C42 C43 N12 -174.6(11) . . . . ?
C41 C42 C43 C38 5.9(16) . . . . ?
C39 C38 C43 C42 -5.7(13) . . . . ?
N11 C38 C43 C42 178.8(9) . . . . ?
C39 C38 C43 N12 174.7(9) . . . . ?
N11 C38 C43 N12 -0.8(12) . . . . ?
C50 C45 C46 C47 -2(2) . . . . ?
N13 C45 C46 C47 -178.7(12) . . . . ?
C45 C46 C47 C48 -5(2) . . . . ?
C46 C47 C48 N14 179.2(16) . . . . ?
C46 C47 C48 C49 1(2) . . . . ?
C47 C48 C49 C50 10(4) . . . . ?
N14 C48 C49 C50 -168(3) . . . . ?
C48 C49 C50 C45 -18(5) . . . . ?
C46 C45 C50 C49 14(4) . . . . ?
N13 C45 C50 C49 -169(3) . . . . ?
N16 C51 C52 C53 159.1(13) . . . . ?
C51 C52 C53 C54 -178.0(13) . . . . ?
N16 C55 C56 C57 -160.7(13) . . . . ?
C55 C56 C57 C58 -171.6(18) . . . . ?
N16 C59 C60 C61 -176.6(18) . . . . ?
C59 C60 C61 C62 171(2) . . . . ?
N16 C63 C64 C65 169.4(12) . . . . ?
C63 C64 C65 C66 -72(2) . . . . ?
N15 C67 C68 C69 160.0(14) . . . . ?
C67 C68 C69 C70 176.6(15) . . . . ?
N15 C71 C72 C73 170.0(14) . . . . ?
C71 C72 C73 C74 175(2) . . . . ?
N15 C75 C76 C77 177.0(17) . . . . ?
C75 C76 C77 C78 -178(3) . . . . ?
N15 C79 C80 C81 -166.8(13) . . . . ?
C79 C80 C81 C82 -171.9(15) . . . . ?
C2 C1 N1 O2 175.0(13) . . . . ?
C6 C1 N1 O2 -8.6(18) . . . . ?
C2 C1 N1 O1 3.5(19) . . . . ?
C6 C1 N1 O1 180.0(13) . . . . ?
O3 C7 N2 C4 -7.8(18) . . . . ?
N3 C7 N2 C4 179.5(9) . . . . ?
C5 C4 N2 C7 -171.6(10) . . . . ?
C3 C4 N2 C7 12.1(16) . . . . ?
C9 C8 N3 C7 32.3(17) . . . . ?
C13 C8 N3 C7 -143.9(10) . . . . ?
O3 C7 N3 C8 10.3(17) . . . . ?
N2 C7 N3 C8 -176.7(10) . . . . ?
O4 C14 N4 C13 11.3(17) . . . . ?
N5 C14 N4 C13 -171.7(9) . . . . ?
C12 C13 N4 C14 -26.5(15) . . . . ?
C8 C13 N4 C14 153.5(10) . . . . ?
O4 C14 N5 C15 1.2(17) . . . . ?
N4 C14 N5 C15 -175.9(10) . . . . ?
C16 C15 N5 C14 -39.7(18) . . . . ?
C20 C15 N5 C14 142.5(11) . . . . ?
O5 C21 N6 C20 10.3(18) . . . . ?
N7 C21 N6 C20 -171.9(10) . . . . ?
C15 C20 N6 C21 -157.5(11) . . . . ?
C19 C20 N6 C21 24.9(18) . . . . ?
O5 C21 N7 C22 2.8(17) . . . . ?
N6 C21 N7 C22 -175.0(8) . . . . ?
C23 C22 N7 C21 84.1(12) . . . . ?
O6 C30 N8 C29 -8.0(16) . . . . ?
N9 C30 N8 C29 172.5(9) . . . . ?
C26 C29 N8 C30 95.2(13) . . . . ?
O6 C30 N9 C31 7.7(15) . . . . ?
N8 C30 N9 C31 -172.7(9) . . . . ?
C36 C31 N9 C30 133.7(10) . . . . ?
C32 C31 N9 C30 -47.6(14) . . . . ?
O7 C37 N10 C36 -15.9(16) . . . . ?
N11 C37 N10 C36 162.9(8) . . . . ?
C35 C36 N10 C37 30.8(15) . . . . ?
C31 C36 N10 C37 -148.2(9) . . . . ?
O7 C37 N11 C38 -3.6(15) . . . . ?
N10 C37 N11 C38 177.6(8) . . . . ?
C39 C38 N11 C37 34.6(14) . . . . ?
C43 C38 N11 C37 -150.2(9) . . . . ?
O8 C44 N12 C43 -5.1(19) . . . . ?
N13 C44 N12 C43 175.3(10) . . . . ?
C42 C43 N12 C44 -37.3(16) . . . . ?
C38 C43 N12 C44 142.3(10) . . . . ?
O8 C44 N13 C45 11(2) . . . . ?
N12 C44 N13 C45 -169.8(10) . . . . ?
C46 C45 N13 C44 -175.8(12) . . . . ?
C50 C45 N13 C44 8(3) . . . . ?
C47 C48 N14 O9 173(3) . . . . ?
C49 C48 N14 O9 -9(4) . . . . ?
C47 C48 N14 O10 0(3) . . . . ?
C49 C48 N14 O10 178(2) . . . . ?
C80 C79 N15 C71 177.0(13) . . . . ?
C80 C79 N15 C75 -60.0(17) . . . . ?
C80 C79 N15 C67 58.0(16) . . . . ?
C72 C71 N15 C79 177.7(13) . . . . ?
C72 C71 N15 C75 52.1(16) . . . . ?
C72 C71 N15 C67 -62.9(17) . . . . ?
C76 C75 N15 C79 -63.2(19) . . . . ?
C76 C75 N15 C71 58.8(18) . . . . ?
C76 C75 N15 C67 176.2(15) . . . . ?
C68 C67 N15 C79 52.6(16) . . . . ?
C68 C67 N15 C71 -65.8(16) . . . . ?
C68 C67 N15 C75 176.2(13) . . . . ?
C52 C51 N16 C55 50.8(18) . . . . ?
C52 C51 N16 C59 177.1(14) . . . . ?
C52 C51 N16 C63 -67.5(17) . . . . ?
C56 C55 N16 C51 67.9(15) . . . . ?
C56 C55 N16 C59 -56.2(17) . . . . ?
C56 C55 N16 C63 -171.1(12) . . . . ?
C60 C59 N16 C51 179.8(17) . . . . ?
C60 C59 N16 C55 -53(2) . . . . ?
C60 C59 N16 C63 61(2) . . . . ?
C64 C63 N16 C51 -58.4(16) . . . . ?
C64 C63 N16 C55 178.2(13) . . . . ?
C64 C63 N16 C59 58.7(15) . . . . ?
C86 C85 C84 C83 23(5) . . . . ?
N17 C83 C84 C85 180(3) . . . . ?
C87 C87 C88 C89 167(8) 2_656 . . . ?
N17 C87 C88 C89 158.9(17) . . . . ?
C87 C88 C89 C90 156(3) . . . . ?
C88 C87 N17 C87 176(3) . . . 2_656 ?
C87 C87 N17 C83 99(3) 2_656 . . . ?
C88 C87 N17 C83 -85.2(17) . . . . ?
C87 C87 N17 C83 -90(3) 2_656 . . 2_656 ?
C88 C87 N17 C83 85.6(17) . . . 2_656 ?
C84 C83 N17 C87 177(3) . . . 2_656 ?
C84 C83 N17 C87 130(3) . . . . ?
C84 C83 N17 C83 -27(2) . . . 2_656 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N13 H13 O11 0.88 1.93 2.782(11) 163.0 2_656
N12 H12A O14 0.88 1.91 2.774(11) 167.7 2_656
N11 H11A O14 0.88 1.94 2.788(11) 161.1 2_656
N10 H10A O12 0.88 1.89 2.769(11) 176.1 2_656
N9 H9A O12 0.88 2.04 2.861(11) 155.9 2_656
N8 H8 O13 0.88 1.99 2.788(12) 151.0 2_656
N7 H7 O12 0.88 2.08 2.904(10) 155.3 .
N6 H6A O11 0.88 1.93 2.754(11) 155.9 .
N5 H5A O11 0.88 1.95 2.817(10) 169.6 .
N4 H4 O13 0.88 1.86 2.703(11) 160.9 .
N3 H3A O13 0.88 1.86 2.721(9) 165.7 .
N2 H2A O14 0.88 1.98 2.843(9) 166.2 .
C79 H79B O9 0.99 2.63 3.38(2) 132.1 1_554
C75 H75A O7 0.99 2.57 3.516(18) 160.2 4_656
C71 H71B O15 0.99 2.60 3.39(2) 136.7 1_554
C67 H67B O8 0.99 2.51 3.481(19) 167.0 4_656
C63 H63B O6 0.99 2.16 3.146(14) 171.2 .
C60 H60B O6 0.99 2.50 3.358(17) 145.1 .
C59 H59B O4 0.99 2.61 3.277(16) 125.0 3_545
C50 H50 O8 0.95 2.41 2.95(2) 115.5 .
C46 H46 O11 0.95 2.56 3.325(13) 137.5 2_656
C39 H39 O7 0.95 2.44 2.910(16) 110.3 .
C35 H35 O7 0.95 2.35 2.902(17) 116.7 .
C19 H19 O5 0.95 2.40 2.908(16) 113.2 .
C12 H12 O4 0.95 2.39 2.961(16) 118.4 .
C5 H5 O14 0.95 2.59 3.346(13) 136.5 .
C3 H3 O3 0.95 2.25 2.856(13) 120.6 .
N13 H13 O11 0.88 1.93 2.782(11) 163.0 2_656
N12 H12A O14 0.88 1.91 2.774(11) 167.7 2_656
N11 H11A O14 0.88 1.94 2.788(11) 161.1 2_656
N10 H10A O12 0.88 1.89 2.769(11) 176.1 2_656
N9 H9A O12 0.88 2.04 2.861(11) 155.9 2_656
N8 H8 O13 0.88 1.99 2.788(12) 151.0 2_656
N7 H7 O12 0.88 2.08 2.904(10) 155.3 .
N6 H6A O11 0.88 1.93 2.754(11) 155.9 .
N5 H5A O11 0.88 1.95 2.817(10) 169.6 .
N4 H4 O13 0.88 1.86 2.703(11) 160.9 .
N3 H3A O13 0.88 1.86 2.721(9) 165.7 .
N2 H2A O14 0.88 1.98 2.843(9) 166.2 .
C79 H79B O9 0.99 2.63 3.38(2) 132.1 1_554
C75 H75A O7 0.99 2.57 3.516(18) 160.2 4_656
C71 H71B O15 0.99 2.60 3.39(2) 136.7 1_554
C67 H67B O8 0.99 2.51 3.481(19) 167.0 4_656
C63 H63B O6 0.99 2.16 3.146(14) 171.2 .
C60 H60B O6 0.99 2.50 3.358(17) 145.1 .
C59 H59B O4 0.99 2.61 3.277(16) 125.0 3_545
C50 H50 O8 0.95 2.41 2.95(2) 115.5 .
C46 H46 O11 0.95 2.56 3.325(13) 137.5 2_656
C39 H39 O7 0.95 2.44 2.910(16) 110.3 .
C35 H35 O7 0.95 2.35 2.902(17) 116.7 .
C19 H19 O5 0.95 2.40 2.908(16) 113.2 .
C12 H12 O4 0.95 2.39 2.961(16) 118.4 .
C5 H5 O14 0.95 2.59 3.346(13) 136.5 .
C3 H3 O3 0.95 2.25 2.856(13) 120.6 .
N13 H13 O11 0.88 1.93 2.782(11) 163.0 2_656
N12 H12A O14 0.88 1.91 2.774(11) 167.7 2_656
N11 H11A O14 0.88 1.94 2.788(11) 161.1 2_656
N10 H10A O12 0.88 1.89 2.769(11) 176.1 2_656
N9 H9A O12 0.88 2.04 2.861(11) 155.9 2_656
N8 H8 O13 0.88 1.99 2.788(12) 151.0 2_656
N7 H7 O12 0.88 2.08 2.904(10) 155.3 .
N6 H6A O11 0.88 1.93 2.754(11) 155.9 .
N5 H5A O11 0.88 1.95 2.817(10) 169.6 .
N4 H4 O13 0.88 1.86 2.703(11) 160.9 .
N3 H3A O13 0.88 1.86 2.721(9) 165.7 .
N2 H2A O14 0.88 1.98 2.843(9) 166.2 .
C79 H79B O9 0.99 2.63 3.38(2) 132.1 1_554
C75 H75A O7 0.99 2.57 3.516(18) 160.2 4_656
C71 H71B O15 0.99 2.60 3.39(2) 136.7 1_554
C67 H67B O8 0.99 2.51 3.481(19) 167.0 4_656
C63 H63B O6 0.99 2.16 3.146(14) 171.2 .
C60 H60B O6 0.99 2.50 3.358(17) 145.1 .
C59 H59B O4 0.99 2.61 3.277(16) 125.0 3_545
C50 H50 O8 0.95 2.41 2.95(2) 115.5 .
C46 H46 O11 0.95 2.56 3.325(13) 137.5 2_656
C42 H42 O8 0.95 2.52 2.971(17) 108.9 .
C39 H39 O7 0.95 2.44 2.910(16) 110.3 .
C35 H35 O7 0.95 2.35 2.902(17) 116.7 .
C19 H19 O5 0.95 2.40 2.908(16) 113.2 .
C12 H12 O4 0.95 2.39 2.961(16) 118.4 .
C5 H5 O14 0.95 2.59 3.346(13) 136.5 .
C3 H3 O3 0.95 2.25 2.856(13) 120.6 .
N13 H13 O11 0.88 1.93 2.782(11) 163.0 2_656
N12 H12A O14 0.88 1.91 2.774(11) 167.7 2_656
N11 H11A O14 0.88 1.94 2.788(11) 161.1 2_656
N10 H10A O12 0.88 1.89 2.769(11) 176.1 2_656
N9 H9A O12 0.88 2.04 2.861(11) 155.9 2_656
N8 H8 O13 0.88 1.99 2.788(12) 151.0 2_656
N7 H7 O12 0.88 2.08 2.904(10) 155.3 .
N6 H6A O11 0.88 1.93 2.754(11) 155.9 .
N5 H5A O11 0.88 1.95 2.817(10) 169.6 .
N4 H4 O13 0.88 1.86 2.703(11) 160.9 .
N3 H3A O13 0.88 1.86 2.721(9) 165.7 .
N2 H2A O14 0.88 1.98 2.843(9) 166.2 .
C79 H79B O9 0.99 2.63 3.38(2) 132.1 1_554
C75 H75A O7 0.99 2.57 3.516(18) 160.2 4_656
C71 H71B O15 0.99 2.60 3.39(2) 136.7 1_554
C67 H67B O8 0.99 2.51 3.481(19) 167.0 4_656
C63 H63B O6 0.99 2.16 3.146(14) 171.2 .
C60 H60B O6 0.99 2.50 3.358(17) 145.1 .
C50 H50 O8 0.95 2.41 2.95(2) 115.5 .
C46 H46 O11 0.95 2.56 3.325(13) 137.5 2_656
C39 H39 O7 0.95 2.44 2.910(16) 110.3 .
C35 H35 O7 0.95 2.35 2.902(17) 116.7 .
C19 H19 O5 0.95 2.40 2.908(16) 113.2 .
C12 H12 O4 0.95 2.39 2.961(16) 118.4 .
C5 H5 O14 0.95 2.59 3.346(13) 136.5 .
C3 H3 O3 0.95 2.25 2.856(13) 120.6 .
N13 H13 O11 0.88 1.93 2.782(11) 163.0 2_656
N12 H12A O14 0.88 1.91 2.774(11) 167.7 2_656
N11 H11A O14 0.88 1.94 2.788(11) 161.1 2_656
N10 H10A O12 0.88 1.89 2.769(11) 176.1 2_656
N9 H9A O12 0.88 2.04 2.861(11) 155.9 2_656
N8 H8 O13 0.88 1.99 2.788(12) 151.0 2_656
N7 H7 O12 0.88 2.08 2.904(10) 155.3 .
N6 H6A O11 0.88 1.93 2.754(11) 155.9 .
N5 H5A O11 0.88 1.95 2.817(10) 169.6 .
N4 H4 O13 0.88 1.86 2.703(11) 160.9 .
N3 H3A O13 0.88 1.86 2.721(9) 165.7 .
N2 H2A O14 0.88 1.98 2.843(9) 166.2 .
C79 H79B O9 0.99 2.63 3.38(2) 132.1 1_554
C75 H75A O7 0.99 2.57 3.516(18) 160.2 4_656
C67 H67B O8 0.99 2.51 3.481(19) 167.0 4_656
C63 H63B O6 0.99 2.16 3.146(14) 171.2 .
C60 H60B O6 0.99 2.50 3.358(17) 145.1 .
C50 H50 O8 0.95 2.41 2.95(2) 115.5 .
C46 H46 O11 0.95 2.56 3.325(13) 137.5 2_656
C39 H39 O7 0.95 2.44 2.910(16) 110.3 .
C35 H35 O7 0.95 2.35 2.902(17) 116.7 .
C19 H19 O5 0.95 2.40 2.908(16) 113.2 .
C12 H12 O4 0.95 2.39 2.961(16) 118.4 .
C5 H5 O14 0.95 2.59 3.346(13) 136.5 .
C3 H3 O3 0.95 2.25 2.856(13) 120.6 .
C59 H59B O4 0.99 2.61 3.277(16) 125.0 3_545
C3 H3 O3 0.95 2.25 2.856(13) 120.6 .
C5 H5 O14 0.95 2.59 3.346(13) 136.5 .
C12 H12 O4 0.95 2.39 2.961(16) 118.4 .
C19 H19 O5 0.95 2.40 2.908(16) 113.2 .
C35 H35 O7 0.95 2.35 2.902(17) 116.7 .
C39 H39 O7 0.95 2.44 2.910(16) 110.3 .
C46 H46 O11 0.95 2.56 3.325(13) 137.5 2_656
C50 H50 O8 0.95 2.41 2.95(2) 115.5 .
C60 H60B O6 0.99 2.50 3.358(17) 145.1 .
C63 H63B O6 0.99 2.16 3.146(14) 171.2 .
C67 H67B O8 0.99 2.51 3.481(19) 167.0 4_656
C75 H75A O7 0.99 2.57 3.516(18) 160.2 4_656
C79 H79B O9 0.99 2.63 3.38(2) 132.1 1_554
N3 H3A O13 0.88 1.86 2.721(9) 165.7 .
N4 H4 O13 0.88 1.86 2.703(11) 160.9 .
N5 H5A O11 0.88 1.95 2.817(10) 169.6 .
N6 H6A O11 0.88 1.93 2.754(11) 155.9 .
N7 H7 O12 0.88 2.08 2.904(10) 155.3 .
N8 H8 O13 0.88 1.99 2.788(12) 151.0 2_656
N9 H9A O12 0.88 2.04 2.861(11) 155.9 2_656
N10 H10A O12 0.88 1.89 2.769(11) 176.1 2_656
N11 H11A O14 0.88 1.94 2.788(11) 161.1 2_656
N12 H12A O14 0.88 1.91 2.774(11) 167.7 2_656
N13 H13 O11 0.88 1.93 2.782(11) 163.0 2_656
C3 H3 O3 0.95 2.25 2.856(13) 120.6 .
C5 H5 O14 0.95 2.59 3.346(13) 136.5 .
C12 H12 O4 0.95 2.39 2.961(16) 118.4 .
C19 H19 O5 0.95 2.40 2.908(16) 113.2 .
C35 H35 O7 0.95 2.35 2.902(17) 116.7 .
C39 H39 O7 0.95 2.44 2.910(16) 110.3 .
C46 H46 O11 0.95 2.56 3.325(13) 137.5 2_656
C50 H50 O8 0.95 2.41 2.95(2) 115.5 .
C60 H60B O6 0.99 2.50 3.358(17) 145.1 .
C63 H63B O6 0.99 2.16 3.146(14) 171.2 .
C67 H67B O8 0.99 2.51 3.481(19) 167.0 4_656
C71 H71B O15 0.99 2.60 3.39(2) 136.7 1_554
C75 H75A O7 0.99 2.57 3.516(18) 160.2 4_656
C79 H79B O9 0.99 2.63 3.38(2) 132.1 1_554
N2 H2A O14 0.88 1.98 2.843(9) 166.2 .
N3 H3A O13 0.88 1.86 2.721(9) 165.7 .
N4 H4 O13 0.88 1.86 2.703(11) 160.9 .
N5 H5A O11 0.88 1.95 2.817(10) 169.6 .
N6 H6A O11 0.88 1.93 2.754(11) 155.9 .
N7 H7 O12 0.88 2.08 2.904(10) 155.3 .
N8 H8 O13 0.88 1.99 2.788(12) 151.0 2_656
N9 H9A O12 0.88 2.04 2.861(11) 155.9 2_656
N10 H10A O12 0.88 1.89 2.769(11) 176.1 2_656
N11 H11A O14 0.88 1.94 2.788(11) 161.1 2_656
N12 H12A O14 0.88 1.91 2.774(11) 167.7 2_656
N13 H13 O11 0.88 1.93 2.782(11) 163.0 2_656
C3 H3 O3 0.95 2.25 2.856(13) 120.6 .
C5 H5 O14 0.95 2.59 3.346(13) 136.5 .
C12 H12 O4 0.95 2.39 2.961(16) 118.4 .
C19 H19 O5 0.95 2.40 2.908(16) 113.2 .
C35 H35 O7 0.95 2.35 2.902(17) 116.7 .
C39 H39 O7 0.95 2.44 2.910(16) 110.3 .
C42 H42 O8 0.95 2.52 2.971(17) 108.9 .
C46 H46 O11 0.95 2.56 3.325(13) 137.5 2_656
C50 H50 O8 0.95 2.41 2.95(2) 115.5 .
C59 H59B O4 0.99 2.61 3.277(16) 125.0 3_545
C60 H60B O6 0.99 2.50 3.358(17) 145.1 .
C63 H63B O6 0.99 2.16 3.146(14) 171.2 .
C67 H67B O8 0.99 2.51 3.481(19) 167.0 4_656
C71 H71B O15 0.99 2.60 3.39(2) 136.7 1_554
C75 H75A O7 0.99 2.57 3.516(18) 160.2 4_656
C79 H79B O9 0.99 2.63 3.38(2) 132.1 1_554
N2 H2A O14 0.88 1.98 2.843(9) 166.2 .
N3 H3A O13 0.88 1.86 2.721(9) 165.7 .
N4 H4 O13 0.88 1.86 2.703(11) 160.9 .
N5 H5A O11 0.88 1.95 2.817(10) 169.6 .
N6 H6A O11 0.88 1.93 2.754(11) 155.9 .
N7 H7 O12 0.88 2.08 2.904(10) 155.3 .
N8 H8 O13 0.88 1.99 2.788(12) 151.0 2_656
N9 H9A O12 0.88 2.04 2.861(11) 155.9 2_656
N10 H10A O12 0.88 1.89 2.769(11) 176.1 2_656
N11 H11A O14 0.88 1.94 2.788(11) 161.1 2_656
N12 H12A O14 0.88 1.91 2.774(11) 167.7 2_656
N13 H13 O11 0.88 1.93 2.782(11) 163.0 2_656
C3 H3 O3 0.95 2.25 2.856(13) 120.6 .
C5 H5 O14 0.95 2.59 3.346(13) 136.5 .
C12 H12 O4 0.95 2.39 2.961(16) 118.4 .
C19 H19 O5 0.95 2.40 2.908(16) 113.2 .
C35 H35 O7 0.95 2.35 2.902(17) 116.7 .
C39 H39 O7 0.95 2.44 2.910(16) 110.3 .
C42 H42 O8 0.95 2.52 2.971(17) 108.9 .
C46 H46 O11 0.95 2.56 3.325(13) 137.5 2_656
C50 H50 O8 0.95 2.41 2.95(2) 115.5 .
C59 H59B O4 0.99 2.61 3.277(16) 125.0 3_545
C60 H60B O6 0.99 2.50 3.358(17) 145.1 .
C63 H63B O6 0.99 2.16 3.146(14) 171.2 .
C67 H67B O8 0.99 2.51 3.481(19) 167.0 4_656
C71 H71B O15 0.99 2.60 3.39(2) 136.7 1_554
C75 H75A O7 0.99 2.57 3.516(18) 160.2 4_656
C79 H79B O9 0.99 2.63 3.38(2) 132.1 1_554
N2 H2A O14 0.88 1.98 2.843(9) 166.2 .
N3 H3A O13 0.88 1.86 2.721(9) 165.7 .
N4 H4 O13 0.88 1.86 2.703(11) 160.9 .
N5 H5A O11 0.88 1.95 2.817(10) 169.6 .
N6 H6A O11 0.88 1.93 2.754(11) 155.9 .
N7 H7 O12 0.88 2.08 2.904(10) 155.3 .
N8 H8 O13 0.88 1.99 2.788(12) 151.0 2_656
N9 H9A O12 0.88 2.04 2.861(11) 155.9 2_656
N10 H10A O12 0.88 1.89 2.769(11) 176.1 2_656
N11 H11A O14 0.88 1.94 2.788(11) 161.1 2_656
N12 H12A O14 0.88 1.91 2.774(11) 167.7 2_656
N13 H13 O11 0.88 1.93 2.782(11) 163.0 2_656
C3 H3 O3 0.95 2.25 2.856(13) 120.6 .
C5 H5 O14 0.95 2.59 3.346(13) 136.5 .
C12 H12 O4 0.95 2.39 2.961(16) 118.4 .
C19 H19 O5 0.95 2.40 2.908(16) 113.2 .
C35 H35 O7 0.95 2.35 2.902(17) 116.7 .
C39 H39 O7 0.95 2.44 2.910(16) 110.3 .
C42 H42 O8 0.95 2.52 2.971(17) 108.9 .
C46 H46 O11 0.95 2.56 3.325(13) 137.5 2_656
C50 H50 O8 0.95 2.41 2.95(2) 115.5 .
C59 H59B O4 0.99 2.61 3.277(16) 125.0 3_545
C60 H60B O6 0.99 2.50 3.358(17) 145.1 .
C63 H63B O6 0.99 2.16 3.146(14) 171.2 .
C67 H67B O8 0.99 2.51 3.481(19) 167.0 4_656
C71 H71B O15 0.99 2.60 3.39(2) 136.7 1_554
C75 H75A O7 0.99 2.57 3.516(18) 160.2 4_656
C79 H79B O9 0.99 2.63 3.38(2) 132.1 1_554
N2 H2A O14 0.88 1.98 2.843(9) 166.2 .
N3 H3A O13 0.88 1.86 2.721(9) 165.7 .
N4 H4 O13 0.88 1.86 2.703(11) 160.9 .
N5 H5A O11 0.88 1.95 2.817(10) 169.6 .
N6 H6A O11 0.88 1.93 2.754(11) 155.9 .
N7 H7 O12 0.88 2.08 2.904(10) 155.3 .
N8 H8 O13 0.88 1.99 2.788(12) 151.0 2_656
N9 H9A O12 0.88 2.04 2.861(11) 155.9 2_656
N10 H10A O12 0.88 1.89 2.769(11) 176.1 2_656
N11 H11A O14 0.88 1.94 2.788(11) 161.1 2_656
N12 H12A O14 0.88 1.91 2.774(11) 167.7 2_656
N13 H13 O11 0.88 1.93 2.782(11) 163.0 2_656
C3 H3 O3 0.95 2.25 2.856(13) 120.6 .
C5 H5 O14 0.95 2.59 3.346(13) 136.5 .
C12 H12 O4 0.95 2.39 2.961(16) 118.4 .
C19 H19 O5 0.95 2.40 2.908(16) 113.2 .
C35 H35 O7 0.95 2.35 2.902(17) 116.7 .
C39 H39 O7 0.95 2.44 2.910(16) 110.3 .
C46 H46 O11 0.95 2.56 3.325(13) 137.5 2_656
C50 H50 O8 0.95 2.41 2.95(2) 115.5 .
C59 H59B O4 0.99 2.61 3.277(16) 125.0 3_545
C60 H60B O6 0.99 2.50 3.358(17) 145.1 .
C63 H63B O6 0.99 2.16 3.146(14) 171.2 .
C67 H67B O8 0.99 2.51 3.481(19) 167.0 4_656
C71 H71B O15 0.99 2.60 3.39(2) 136.7 1_554
C75 H75A O7 0.99 2.57 3.516(18) 160.2 4_656
C79 H79B O9 0.99 2.63 3.38(2) 132.1 1_554
N2 H2A O14 0.88 1.98 2.843(9) 166.2 .
N3 H3A O13 0.88 1.86 2.721(9) 165.7 .
N4 H4 O13 0.88 1.86 2.703(11) 160.9 .
N5 H5A O11 0.88 1.95 2.817(10) 169.6 .
N6 H6A O11 0.88 1.93 2.754(11) 155.9 .
N7 H7 O12 0.88 2.08 2.904(10) 155.3 .
N8 H8 O13 0.88 1.99 2.788(12) 151.0 2_656
N9 H9A O12 0.88 2.04 2.861(11) 155.9 2_656
N10 H10A O12 0.88 1.89 2.769(11) 176.1 2_656
N11 H11A O14 0.88 1.94 2.788(11) 161.1 2_656
N12 H12A O14 0.88 1.91 2.774(11) 167.7 2_656
N13 H13 O11 0.88 1.93 2.782(11) 163.0 2_656

_refine_diff_density_max         0.033
_refine_diff_density_min         -0.018
_refine_diff_density_rms         0.003


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 0.065 0.000 875 232 ' '
2 0.492 0.565 0.000 875 232 ' '
_platon_squeeze_details          
;
;

_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_TEA
_database_code_depnum_ccdc_archive 'CCDC 1892630'
loop_
_audit_author_name
_audit_author_address
'Dan Zhang'
;Northwest University
China
;
_audit_update_record             
;
2019-01-22 deposited with the CCDC.	2019-05-15 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     2014/7
_chemical_name_common            ?
_chemical_formula_moiety         
'C50 H44 N14 O10, 2(C8 H20 N), C3.5 N0.5, O4 P, C4 N0.5, 3(C3 O)'
_chemical_formula_sum            'C85 H126 N17 O17 P'
_chemical_formula_weight         1688.99
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   35.9168(11)
_cell_length_b                   35.9168(11)
_cell_length_c                   32.8056(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     42320(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    7891
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      22.5740
_cell_measurement_theta_min      2.1520
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             14496
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.1196
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            68954
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.947
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  34.00   0.50   20.00    --    7.20  57.00  60.00   50
  2  ω    -53.00  23.00   0.50   20.00    --   -7.40 -57.00  60.00  152
  3  ω    -97.00 -68.00   0.50   20.00    --   -7.40 -57.00  60.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0149444000
_diffrn_orient_matrix_UB_12      0.0129318000
_diffrn_orient_matrix_UB_13      -0.0001926000
_diffrn_orient_matrix_UB_21      0.0023880000
_diffrn_orient_matrix_UB_22      -0.0024910000
_diffrn_orient_matrix_UB_23      0.0212892000
_diffrn_orient_matrix_UB_31      0.0126985000
_diffrn_orient_matrix_UB_32      -0.0147064000
_diffrn_orient_matrix_UB_33      -0.0037694000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9746
_reflns_number_total             18551
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.335
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         18551
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1610
_refine_ls_R_factor_gt           0.1007
_refine_ls_restrained_S_all      1.182
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1500P)²+0.5351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2820
_refine_ls_wR_factor_ref         0.3029
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N17-C69
 1.49 with sigma of 0.02
 C67-N17
 1.49 with sigma of 0.02
 C69-C70
 1.54 with sigma of 0.02
 C67-C68
 1.54 with sigma of 0.02
 C73-C74
 1.54 with sigma of 0.02
 C82-C83
 1.54 with sigma of 0.02
 C82-O17
 1.35 with sigma of 0.02
 C79-O16
 1.35 with sigma of 0.02
 N18-C73
 1.49 with sigma of 0.02
 N18-C71
 1.49 with sigma of 0.02
 N18-C72
 2.2 with sigma of 0.02
 C71-C72
 1.54 with sigma of 0.02
3. Rigid bond restraints
 C69, C70
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N18, C73, C74
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
N18 \\sim C73: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
: with sigma of 0.001 and sigma for terminal atoms of 0.002
: with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C29(H29A,H29B), C51(H51A,H51B), C53(H53A,H53B), C55(H55A,
 H55B), C57(H57A,H57B), C59(H59A,H59B), C61(H61A,H61B), C63(H63A,H63B),
 C65(H65A,H65B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C24(H24), C25(H25), C27(H27), C28(H28),
  C32(H32), C33(H33), C34(H34), C35(H35), C39(H39), C40(H40), C41(H41),
 C42(H42), C46(H46), C47(H47), C49(H49), C50(H50), N2(H2A), N3(H3A), N4(H4),
 N5(H5A), N6(H6A), N7(H7), N8(H8), N9(H9A), N10(H10A), N11(H11A), N12(H12A),
 N13(H13)
5.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C58(H58A,H58B,
 H58C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C66(H66A,
 H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.95582(4) -0.06354(4) 0.08752(4) 0.0382(4) Uani 1 1 d . . . . .
C2 C 0.92051(4) -0.05402(4) 0.10023(4) 0.0420(4) Uani 1 1 d . . . . .
H2 H 0.9068 -0.0698 0.1180 0.050 Uiso 1 1 calc R . . . .
C3 C 0.90580(4) -0.02144(3) 0.08667(4) 0.0355(4) Uani 1 1 d . . . . .
H3 H 0.8815 -0.0145 0.0952 0.043 Uiso 1 1 calc R . . . .
C4 C 0.92560(3) 0.00238(3) 0.06026(3) 0.0312(4) Uani 1 1 d . . . . .
C5 C 0.96171(3) -0.00799(4) 0.04855(4) 0.0325(4) Uani 1 1 d . . . . .
H5 H 0.9758 0.0078 0.0312 0.039 Uiso 1 1 calc R . . . .
C6 C 0.97663(4) -0.04087(4) 0.06204(4) 0.0377(4) Uani 1 1 d . . . . .
H6 H 1.0010 -0.0481 0.0540 0.045 Uiso 1 1 calc R . . . .
C7 C 0.91513(3) 0.05597(4) 0.01460(4) 0.0344(4) Uani 1 1 d . . . . .
C8 C 0.89236(4) 0.11270(3) -0.01953(4) 0.0346(4) Uani 1 1 d . . . . .
C9 C 0.92078(4) 0.11622(4) -0.04801(4) 0.0394(4) Uani 1 1 d . . . . .
H9 H 0.9431 0.1024 -0.0443 0.047 Uiso 1 1 calc R . . . .
C10 C 0.91743(4) 0.13924(4) -0.08159(4) 0.0455(4) Uani 1 1 d . . . . .
H10 H 0.9373 0.1410 -0.1007 0.055 Uiso 1 1 calc R . . . .
C11 C 0.88535(4) 0.15962(4) -0.08742(4) 0.0475(4) Uani 1 1 d . . . . .
H11 H 0.8825 0.1747 -0.1110 0.057 Uiso 1 1 calc R . . . .
C12 C 0.85753(4) 0.15788(4) -0.05860(4) 0.0438(4) Uani 1 1 d . . . . .
H12 H 0.8360 0.1730 -0.0620 0.053 Uiso 1 1 calc R . . . .
C13 C 0.85979(4) 0.13498(4) -0.02487(4) 0.0355(4) Uani 1 1 d . . . . .
C14 C 0.79520(4) 0.14464(3) 0.00030(4) 0.0369(4) Uani 1 1 d . . . . .
C15 C 0.73949(4) 0.15341(4) 0.04376(4) 0.0386(4) Uani 1 1 d . . . . .
C16 C 0.71292(4) 0.16165(4) 0.01359(5) 0.0521(5) Uani 1 1 d . . . . .
H16 H 0.7174 0.1555 -0.0141 0.063 Uiso 1 1 calc R . . . .
C17 C 0.67969(4) 0.17920(5) 0.02531(5) 0.0625(5) Uani 1 1 d . . . . .
H17 H 0.6617 0.1855 0.0052 0.075 Uiso 1 1 calc R . . . .
C18 C 0.67305(4) 0.18726(5) 0.06478(5) 0.0617(5) Uani 1 1 d . . . . .
H18 H 0.6503 0.1990 0.0720 0.074 Uiso 1 1 calc R . . . .
C19 C 0.69851(4) 0.17893(4) 0.09511(5) 0.0548(5) Uani 1 1 d . . . . .
H19 H 0.6931 0.1847 0.1228 0.066 Uiso 1 1 calc R . . . .
C20 C 0.73261(4) 0.16182(4) 0.08456(5) 0.0445(4) Uani 1 1 d . . . . .
C21 C 0.76997(4) 0.17897(3) 0.14441(4) 0.0375(4) Uani 1 1 d . . . . .
C22 C 0.81145(4) 0.18869(4) 0.20201(4) 0.0465(4) Uani 1 1 d . . . . .
H22A H 0.8227 0.1723 0.2229 0.056 Uiso 1 1 calc R . . . .
H22B H 0.7908 0.2024 0.2152 0.056 Uiso 1 1 calc R . . . .
C23 C 0.84039(4) 0.21653(3) 0.18845(4) 0.0363(4) Uani 1 1 d . . . . .
C24 C 0.84860(4) 0.24647(4) 0.21346(4) 0.0445(4) Uani 1 1 d . . . . .
H24 H 0.8364 0.2487 0.2390 0.053 Uiso 1 1 calc R . . . .
C25 C 0.87428(4) 0.27333(4) 0.20191(4) 0.0433(4) Uani 1 1 d . . . . .
H25 H 0.8794 0.2937 0.2196 0.052 Uiso 1 1 calc R . . . .
C26 C 0.89268(4) 0.27062(3) 0.16431(4) 0.0352(4) Uani 1 1 d . . . . .
C27 C 0.88535(4) 0.24003(3) 0.14082(4) 0.0377(4) Uani 1 1 d . . . . .
H27 H 0.8983 0.2371 0.1158 0.045 Uiso 1 1 calc R . . . .
C28 C 0.85985(4) 0.21338(4) 0.15224(4) 0.0389(4) Uani 1 1 d . . . . .
H28 H 0.8556 0.1925 0.1350 0.047 Uiso 1 1 calc R . . . .
C29 C 0.91780(4) 0.30184(4) 0.14988(4) 0.0407(4) Uani 1 1 d . . . . .
H29A H 0.9289 0.3142 0.1740 0.049 Uiso 1 1 calc R . . . .
H29B H 0.9384 0.2910 0.1337 0.049 Uiso 1 1 calc R . . . .
C30 C 0.89811(4) 0.32492(4) 0.08413(4) 0.0384(4) Uani 1 1 d . . . . .
C31 C 0.87358(4) 0.35588(4) 0.02267(4) 0.0448(4) Uani 1 1 d . . . . .
C32 C 0.90074(5) 0.34547(4) -0.00549(5) 0.0593(5) Uani 1 1 d . . . . .
H32 H 0.9240 0.3365 0.0043 0.071 Uiso 1 1 calc R . . . .
C33 C 0.89507(5) 0.34770(5) -0.04661(5) 0.0704(6) Uani 1 1 d . . . . .
H33 H 0.9141 0.3405 -0.0651 0.085 Uiso 1 1 calc R . . . .
C34 C 0.86119(6) 0.36060(5) -0.06110(5) 0.0761(6) Uani 1 1 d . . . . .
H34 H 0.8567 0.3615 -0.0896 0.091 Uiso 1 1 calc R . . . .
C35 C 0.83399(5) 0.37214(4) -0.03419(4) 0.0575(5) Uani 1 1 d . . . . .
H35 H 0.8113 0.3819 -0.0444 0.069 Uiso 1 1 calc R . . . .
C36 C 0.83939(4) 0.36961(4) 0.00780(4) 0.0438(4) Uani 1 1 d . . . . .
C37 C 0.77531(4) 0.38297(3) 0.03332(4) 0.0402(4) Uani 1 1 d . . . . .
C38 C 0.72061(4) 0.40372(4) 0.07371(4) 0.0448(4) Uani 1 1 d . . . . .
C39 C 0.69276(4) 0.38717(4) 0.05109(5) 0.0547(5) Uani 1 1 d . . . . .
H39 H 0.6990 0.3694 0.0307 0.066 Uiso 1 1 calc R . . . .
C40 C 0.65563(4) 0.39623(4) 0.05785(5) 0.0587(5) Uani 1 1 d . . . . .
H40 H 0.6366 0.3850 0.0419 0.070 Uiso 1 1 calc R . . . .
C41 C 0.64658(4) 0.42158(5) 0.08774(5) 0.0666(5) Uani 1 1 d . . . . .
H41 H 0.6212 0.4275 0.0926 0.080 Uiso 1 1 calc R . . . .
C42 C 0.67353(4) 0.43821(4) 0.11037(4) 0.0505(5) Uani 1 1 d . . . . .
H42 H 0.6666 0.4554 0.1310 0.061 Uiso 1 1 calc R . . . .
C43 C 0.71106(4) 0.43056(4) 0.10398(4) 0.0409(4) Uani 1 1 d . . . . .
C44 C 0.74010(4) 0.48589(4) 0.13281(4) 0.0388(4) Uani 1 1 d . . . . .
C45 C 0.78031(4) 0.53525(4) 0.16086(4) 0.0442(4) Uani 1 1 d . . . . .
C46 C 0.75633(5) 0.56583(4) 0.15524(5) 0.0633(5) Uani 1 1 d . . . . .
H46 H 0.7310 0.5621 0.1479 0.076 Uiso 1 1 calc R . . . .
C47 C 0.77005(6) 0.60088(5) 0.16053(6) 0.0862(7) Uani 1 1 d . . . . .
H47 H 0.7543 0.6216 0.1552 0.103 Uiso 1 1 calc R . . . .
C48 C 0.80647(5) 0.60721(5) 0.17352(6) 0.0728(6) Uani 1 1 d . . . . .
C49 C 0.82952(5) 0.57769(4) 0.18278(6) 0.0675(6) Uani 1 1 d . . . . .
H49 H 0.8537 0.5816 0.1937 0.081 Uiso 1 1 calc R . . . .
C50 C 0.81615(4) 0.54203(4) 0.17560(5) 0.0558(5) Uani 1 1 d . . . . .
H50 H 0.8320 0.5214 0.1809 0.067 Uiso 1 1 calc R . . . .
C51 C 0.74576(5) 0.25764(4) 0.05580(5) 0.0623(5) Uani 1 1 d . . . . .
H51A H 0.7455 0.2488 0.0844 0.075 Uiso 1 1 calc R . . . .
H51B H 0.7358 0.2373 0.0386 0.075 Uiso 1 1 calc R . . . .
C52 C 0.71964(6) 0.29062(5) 0.05248(5) 0.0914(7) Uani 1 1 d . . . . .
H52A H 0.7287 0.3109 0.0698 0.137 Uiso 1 1 calc GR . . . .
H52B H 0.6947 0.2832 0.0614 0.137 Uiso 1 1 calc GR . . . .
H52C H 0.7186 0.2991 0.0241 0.137 Uiso 1 1 calc GR . . . .
C53 C 0.80555(5) 0.22832(4) 0.04951(5) 0.0580(5) Uani 1 1 d . . . . .
H53A H 0.8051 0.2221 0.0789 0.070 Uiso 1 1 calc R . . . .
H53B H 0.7915 0.2087 0.0350 0.070 Uiso 1 1 calc R . . . .
C54 C 0.84504(5) 0.22703(5) 0.03538(5) 0.0737(6) Uani 1 1 d . . . . .
H54A H 0.8458 0.2284 0.0056 0.110 Uiso 1 1 calc GR . . . .
H54B H 0.8565 0.2037 0.0444 0.110 Uiso 1 1 calc GR . . . .
H54C H 0.8588 0.2481 0.0469 0.110 Uiso 1 1 calc GR . . . .
C55 C 0.78721(7) 0.27825(5) -0.00107(5) 0.0895(8) Uani 1 1 d . . . . .
H55A H 0.7750 0.3029 -0.0029 0.107 Uiso 1 1 calc R . . . .
H55B H 0.8137 0.2815 -0.0088 0.107 Uiso 1 1 calc R . . . .
C56 C 0.76890(9) 0.25228(6) -0.03140(6) 0.1169(11) Uani 1 1 d . . . . .
H56A H 0.7788 0.2271 -0.0278 0.175 Uiso 1 1 calc GR . . . .
H56B H 0.7741 0.2609 -0.0592 0.175 Uiso 1 1 calc GR . . . .
H56C H 0.7419 0.2521 -0.0268 0.175 Uiso 1 1 calc GR . . . .
C57 C 0.80250(6) 0.29498(4) 0.06824(5) 0.0726(6) Uani 1 1 d . . . . .
H57A H 0.7890 0.3184 0.0623 0.087 Uiso 1 1 calc R . . . .
H57B H 0.8285 0.2983 0.0591 0.087 Uiso 1 1 calc R . . . .
C58 C 0.80268(4) 0.28917(4) 0.11355(4) 0.0512(5) Uani 1 1 d . . . . .
H58A H 0.7772 0.2849 0.1231 0.077 Uiso 1 1 calc GR . . . .
H58B H 0.8129 0.3113 0.1270 0.077 Uiso 1 1 calc GR . . . .
H58C H 0.8181 0.2675 0.1202 0.077 Uiso 1 1 calc GR . . . .
C59 C 0.81781(4) 0.51536(4) 0.06598(4) 0.0478(4) Uani 1 1 d . . . . .
H59A H 0.8283 0.4908 0.0736 0.057 Uiso 1 1 calc R . . . .
H59B H 0.7987 0.5218 0.0866 0.057 Uiso 1 1 calc R . . . .
C60 C 0.84871(5) 0.54412(4) 0.06794(5) 0.0576(5) Uani 1 1 d . . . . .
H60A H 0.8682 0.5377 0.0482 0.086 Uiso 1 1 calc GR . . . .
H60B H 0.8593 0.5445 0.0954 0.086 Uiso 1 1 calc GR . . . .
H60C H 0.8386 0.5687 0.0614 0.086 Uiso 1 1 calc GR . . . .
C61 C 0.82658(4) 0.50191(4) -0.00767(4) 0.0506(5) Uani 1 1 d . . . . .
H61A H 0.8131 0.4996 -0.0339 0.061 Uiso 1 1 calc R . . . .
H61B H 0.8445 0.5227 -0.0104 0.061 Uiso 1 1 calc R . . . .
C62 C 0.84793(5) 0.46677(4) -0.00050(5) 0.0600(5) Uani 1 1 d . . . . .
H62A H 0.8632 0.4694 0.0241 0.090 Uiso 1 1 calc GR . . . .
H62B H 0.8641 0.4618 -0.0240 0.090 Uiso 1 1 calc GR . . . .
H62C H 0.8305 0.4460 0.0031 0.090 Uiso 1 1 calc GR . . . .
C63 C 0.76992(4) 0.48124(4) 0.03021(4) 0.0493(4) Uani 1 1 d . . . . .
H63A H 0.7823 0.4593 0.0425 0.059 Uiso 1 1 calc R . . . .
H63B H 0.7510 0.4901 0.0499 0.059 Uiso 1 1 calc R . . . .
C64 C 0.75012(5) 0.46867(5) -0.00735(5) 0.0650(5) Uani 1 1 d . . . . .
H64A H 0.7399 0.4903 -0.0217 0.097 Uiso 1 1 calc GR . . . .
H64B H 0.7298 0.4518 0.0002 0.097 Uiso 1 1 calc GR . . . .
H64C H 0.7676 0.4556 -0.0252 0.097 Uiso 1 1 calc GR . . . .
C65 C 0.78066(4) 0.54819(4) 0.01159(4) 0.0536(5) Uani 1 1 d . . . . .
H65A H 0.8005 0.5662 0.0044 0.064 Uiso 1 1 calc R . . . .
H65B H 0.7659 0.5434 -0.0133 0.064 Uiso 1 1 calc R . . . .
C66 C 0.75562(6) 0.56568(5) 0.04307(5) 0.0768(6) Uani 1 1 d . . . . .
H66A H 0.7362 0.5479 0.0509 0.115 Uiso 1 1 calc GR . . . .
H66B H 0.7441 0.5881 0.0317 0.115 Uiso 1 1 calc GR . . . .
H66C H 0.7703 0.5724 0.0671 0.115 Uiso 1 1 calc GR . . . .
C67 C 0.96582(7) 0.24332(14) 0.97964(8) 0.2458(18) Uani 1 1 d D . . . .
C68 C 0.92995(6) 0.23262(9) 0.98475(7) 0.1305(10) Uani 1 1 d D . . . .
C69 C 1.00635(9) 0.22562(8) 1.02751(8) 0.1371(11) Uani 1 1 d D U . . .
C70 C 1.0000 0.2500 1.06401(7) 0.0675(8) Uani 1 2 d DS TU P . .
N1 N 0.97133(3) -0.09865(3) 0.10184(4) 0.0605(4) Uani 1 1 d . . . . .
N2 N 0.90832(3) 0.03553(3) 0.04959(3) 0.0344(3) Uani 1 1 d . . . . .
H2A H 0.8915 0.0443 0.0666 0.041 Uiso 1 1 calc R . . . .
N3 N 0.89430(3) 0.08798(3) 0.01333(3) 0.0332(3) Uani 1 1 d . . . . .
H3A H 0.8810 0.0934 0.0351 0.040 Uiso 1 1 calc R . . . .
N4 N 0.83100(3) 0.13159(3) 0.00416(3) 0.0360(3) Uani 1 1 d . . . . .
H4 H 0.8365 0.1200 0.0270 0.043 Uiso 1 1 calc R . . . .
N5 N 0.77427(3) 0.13648(3) 0.03386(3) 0.0368(3) Uani 1 1 d . . . . .
H5A H 0.7829 0.1195 0.0507 0.044 Uiso 1 1 calc R . . . .
N6 N 0.75928(3) 0.15401(3) 0.11477(3) 0.0404(3) Uani 1 1 d . . . . .
H6A H 0.7698 0.1319 0.1147 0.048 Uiso 1 1 calc R . . . .
N7 N 0.79598(3) 0.16545(3) 0.16989(3) 0.0386(3) Uani 1 1 d . . . . .
H7 H 0.8037 0.1423 0.1671 0.046 Uiso 1 1 calc R . . . .
N8 N 0.89905(3) 0.32933(3) 0.12562(3) 0.0353(3) Uani 1 1 d . . . . .
H8 H 0.8883 0.3487 0.1372 0.042 Uiso 1 1 calc R . . . .
N9 N 0.87953(3) 0.35392(3) 0.06437(3) 0.0395(3) Uani 1 1 d . . . . .
H9A H 0.8710 0.3723 0.0795 0.047 Uiso 1 1 calc R . . . .
N10 N 0.81331(3) 0.38271(3) 0.03683(3) 0.0407(3) Uani 1 1 d . . . . .
H10A H 0.8225 0.3917 0.0596 0.049 Uiso 1 1 calc R . . . .
N11 N 0.75887(3) 0.39487(3) 0.06823(3) 0.0395(3) Uani 1 1 d . . . . .
H11A H 0.7734 0.3974 0.0897 0.047 Uiso 1 1 calc R . . . .
N12 N 0.73930(3) 0.44827(3) 0.12744(3) 0.0384(3) Uani 1 1 d . . . . .
H12A H 0.7567 0.4345 0.1388 0.046 Uiso 1 1 calc R . . . .
N13 N 0.77088(3) 0.49845(3) 0.15341(3) 0.0376(3) Uani 1 1 d . . . . .
H13 H 0.7862 0.4814 0.1629 0.045 Uiso 1 1 calc R . . . .
N14 N 0.82049(5) 0.64477(4) 0.17845(6) 0.1001(7) Uani 1 1 d . . . . .
N15 N 0.78538(4) 0.26463(3) 0.04368(4) 0.0621(4) Uani 1 1 d . . . . .
N16 N 0.79898(3) 0.51173(3) 0.02514(3) 0.0441(3) Uani 1 1 d . . . . .
N17 N 1.0000 0.2500 0.98701(5) 0.1224(13) Uani 1 2 d DS T P . .
O1 O 1.00085(4) -0.10910(4) 0.08749(5) 0.1208(5) Uani 1 1 d . . . . .
O2 O 0.95452(3) -0.11657(3) 0.12737(3) 0.0747(4) Uani 1 1 d . . . . .
O3 O 0.93622(2) 0.04515(2) -0.01230(2) 0.0380(3) Uani 1 1 d . . . . .
O4 O 0.78344(3) 0.16133(3) -0.02968(3) 0.0473(3) Uani 1 1 d . . . . .
O5 O 0.75765(3) 0.21050(2) 0.14681(3) 0.0491(3) Uani 1 1 d . . . . .
O6 O 0.91136(3) 0.29823(2) 0.06635(3) 0.0444(3) Uani 1 1 d . . . . .
O7 O 0.75822(3) 0.37387(3) 0.00221(3) 0.0523(3) Uani 1 1 d . . . . .
O8 O 0.71518(3) 0.50694(3) 0.12027(3) 0.0532(3) Uani 1 1 d . . . . .
O9 O 0.85153(5) 0.64926(4) 0.19335(6) 0.1180(6) Uani 1 1 d . . . . .
O10 O 0.80062(6) 0.67104(4) 0.16797(6) 0.1420(8) Uani 1 1 d . . . . .
O11 O 0.84773(2) 0.41776(2) 0.09807(2) 0.0353(3) Uani 1 1 d . . . . .
O12 O 0.83449(2) 0.45615(2) 0.16006(3) 0.0365(3) Uani 1 1 d . . . . .
O13 O 0.86197(2) 0.39237(2) 0.16796(2) 0.0346(3) Uani 1 1 d . . . . .
O14 O 0.79549(2) 0.39983(2) 0.14434(2) 0.0366(3) Uani 1 1 d . . . . .
P1 P 0.83511(2) 0.41618(2) 0.14268(2) 0.03241(9) Uani 1 1 d . . . . .
N18 N 0.7500 0.7500 0.2500 0.9417(3) Uiso 1 2 d DS TU P . .
C74 C 0.68803(19) 0.7671(3) 0.2559(2) 0.442(5) Uiso 1 1 d D U . . .
C73 C 0.71855(16) 0.7607(5) 0.2227(2) 0.9418(3) Uiso 1 1 d D U . . .
O17 O 0.65795(10) 0.50990(9) 0.02445(10) 0.2456(13) Uiso 1 1 d D . . . .
C82 C 0.64084(10) 0.54309(11) 0.04070(13) 0.2090(17) Uiso 1 1 d D . . . .
C83 C 0.60739(10) 0.53565(12) 0.02653(13) 0.1971(16) Uiso 1 1 d D . . . .
O15 O 0.6978(2) 0.3319(2) 0.9380(2) 0.467(4) Uiso 1 1 d . . . . .
C75 C 0.74318(12) 0.34276(12) 0.89938(13) 0.1954(16) Uiso 1 1 d . . . . .
C77 C 0.69828(13) 0.39499(14) 0.91961(15) 0.2173(18) Uiso 1 1 d . . . . .
C76 C 0.70745(17) 0.35300(17) 0.90826(18) 0.267(2) Uiso 1 1 d . . . . .
C81 C 0.6528(2) 0.5774(2) 0.0544(2) 0.313(3) Uiso 1 1 d . . . . .
O16 O 0.90055(14) 0.31297(13) -0.15928(15) 0.356(2) Uiso 1 1 d D . . . .
C78 C 0.85171(14) 0.26190(14) -0.11514(15) 0.2219(18) Uiso 1 1 d . . . . .
C79 C 0.8794(3) 0.2812(2) -0.1526(5) 0.748(14) Uiso 1 1 d D . . . .
C80 C 0.83988(15) 0.29753(15) -0.16932(16) 0.240(2) Uiso 1 1 d . . . . .
C72 C 0.7740(4) 0.7950(2) 0.28784(17) 1.35(4) Uiso 1 1 d D . . . .
C71 C 0.7719(3) 0.78481(18) 0.24252(18) 0.651(11) Uiso 1 1 d 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
C1 C2 1.3783(19) . ?
C1 C6 1.3858(18) . ?
C1 N1 1.4565(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.3588(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.4101(17) . ?
C4 C5 1.4031(17) . ?
C4 N2 1.3875(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.3701(18) . ?
C6 H6 0.9500 . ?
C7 N2 1.3846(16) . ?
C7 N3 1.3724(16) . ?
C7 O3 1.2262(15) . ?
C8 C9 1.3895(18) . ?
C8 C13 1.4283(18) . ?
C8 N3 1.3980(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.3826(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.3810(18) . ?
C13 N4 1.4109(16) . ?
C14 N4 1.3744(17) . ?
C14 N5 1.3650(17) . ?
C14 O4 1.2272(16) . ?
C15 C16 1.406(2) . ?
C15 C20 1.394(2) . ?
C15 N5 1.4268(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.403(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.348(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.413(2) . ?
C20 N6 1.4068(18) . ?
C21 N6 1.3774(16) . ?
C21 N7 1.3443(17) . ?
C21 O5 1.2183(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5094(19) . ?
C22 N7 1.4545(17) . ?
C23 C24 1.3844(18) . ?
C23 C28 1.3829(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.4025(18) . ?
C26 C27 1.3676(18) . ?
C26 C29 1.5151(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.3768(18) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 N8 1.4359(17) . ?
C30 N8 1.3704(16) . ?
C30 N9 1.3965(17) . ?
C30 O6 1.2192(16) . ?
C31 C32 1.394(2) . ?
C31 C36 1.410(2) . ?
C31 N9 1.3864(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.367(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.3943(19) . ?
C36 N10 1.4161(18) . ?
C37 N10 1.3696(18) . ?
C37 N11 1.3575(17) . ?
C37 O7 1.2352(16) . ?
C38 C39 1.380(2) . ?
C38 C43 1.4259(19) . ?
C38 N11 1.4220(18) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.358(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.3913(19) . ?
C43 N12 1.4232(17) . ?
C44 N12 1.3632(17) . ?
C44 N13 1.3720(17) . ?
C44 O8 1.2416(16) . ?
C45 C46 1.408(2) . ?
C45 C50 1.397(2) . ?
C45 N13 1.3863(17) . ?
C46 H46 0.9500 . ?
C46 C47 1.363(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.394(3) . ?
C48 C49 1.379(2) . ?
C48 N14 1.449(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.388(2) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.515(3) . ?
C51 N15 1.499(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.493(2) . ?
C53 N15 1.504(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.514(3) . ?
C55 N15 1.549(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.501(2) . ?
C57 N15 1.489(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.517(2) . ?
C59 N16 1.5065(18) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.496(2) . ?
C61 N16 1.5052(18) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.493(2) . ?
C63 N16 1.5219(18) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.507(2) . ?
C65 N16 1.5315(18) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.355(3) . ?
C67 N17 1.274(3) . ?
C69 C69 1.810(6) 3_755 ?
C69 C70 1.501(3) . ?
C69 N17 1.607(3) . ?
C70 C69 1.501(3) 3_755 ?
N1 O1 1.2191(18) . ?
N1 O2 1.2166(17) . ?
N2 H2A 0.8800 . ?
N3 H3A 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5A 0.8800 . ?
N6 H6A 0.8800 . ?
N7 H7 0.8800 . ?
N8 H8 0.8800 . ?
N9 H9A 0.8800 . ?
N10 H10A 0.8800 . ?
N11 H11A 0.8800 . ?
N12 H12A 0.8800 . ?
N13 H13 0.8800 . ?
N14 O9 1.228(3) . ?
N14 O10 1.232(2) . ?
N17 C67 1.274(3) 3_755 ?
N17 C69 1.607(3) 3_755 ?
O11 P1 1.5332(9) . ?
O12 P1 1.5448(9) . ?
O13 P1 1.5327(9) . ?
O14 P1 1.5405(9) . ?
N18 C73 1.493(7) . ?
N18 C73 1.493(7) 13_665 ?
N18 C71 1.497(7) . ?
N18 C71 1.497(7) 13_665 ?
C74 C73 1.563(9) . ?
C73 C72 2.048(19) 13_665 ?
C73 C71 2.023(16) 13_665 ?
O17 C82 1.443(5) . ?
C82 C83 1.316(5) . ?
C82 C81 1.381(8) . ?
O15 C76 1.282(10) . ?
C75 C76 1.366(7) . ?
C77 C76 1.588(8) . ?
O16 C79 1.388(9) . ?
C78 C79 1.726(14) . ?
C79 C80 1.631(12) . ?
C72 C73 2.048(19) 13_665 ?
C72 C71 1.533(8) . ?
C71 C73 2.023(16) 13_665 ?

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
C2 C1 C6 122.20(12) . . ?
C2 C1 N1 117.99(12) . . ?
C6 C1 N1 119.81(12) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.20(12) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.83(12) . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 118.26(11) . . ?
N2 C4 C3 116.73(11) . . ?
N2 C4 C5 124.91(11) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.12(11) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.37(12) . . ?
C5 C6 H6 120.3 . . ?
N3 C7 N2 111.92(10) . . ?
O3 C7 N2 122.54(12) . . ?
O3 C7 N3 125.47(11) . . ?
C9 C8 C13 117.92(11) . . ?
C9 C8 N3 122.66(12) . . ?
N3 C8 C13 119.41(11) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.76(13) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.05(13) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.16(13) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 118.8 . . ?
C11 C12 C13 122.31(13) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C8 118.69(12) . . ?
C12 C13 N4 123.31(12) . . ?
N4 C13 C8 117.98(11) . . ?
N5 C14 N4 111.58(11) . . ?
O4 C14 N4 124.24(12) . . ?
O4 C14 N5 124.18(12) . . ?
C16 C15 N5 121.58(12) . . ?
C20 C15 C16 120.64(12) . . ?
C20 C15 N5 117.77(11) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.61(15) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.67(15) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.81(15) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.37(15) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 C19 118.88(13) . . ?
C15 C20 N6 120.83(12) . . ?
N6 C20 C19 120.29(13) . . ?
N7 C21 N6 113.41(11) . . ?
O5 C21 N6 123.34(12) . . ?
O5 C21 N7 123.23(12) . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
N7 C22 H22A 108.4 . . ?
N7 C22 H22B 108.4 . . ?
N7 C22 C23 115.45(11) . . ?
C24 C23 C22 119.13(12) . . ?
C28 C23 C22 123.16(11) . . ?
C28 C23 C24 117.70(12) . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.33(13) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.34(12) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C29 120.27(11) . . ?
C27 C26 C25 117.43(12) . . ?
C27 C26 C29 122.21(11) . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.23(12) . . ?
C28 C27 H27 118.9 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.87(12) . . ?
C27 C28 H28 119.6 . . ?
C26 C29 H29A 108.8 . . ?
C26 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
N8 C29 C26 113.75(11) . . ?
N8 C29 H29A 108.8 . . ?
N8 C29 H29B 108.8 . . ?
N8 C30 N9 112.75(11) . . ?
O6 C30 N8 123.80(12) . . ?
O6 C30 N9 123.43(12) . . ?
C32 C31 C36 118.28(13) . . ?
N9 C31 C32 122.16(13) . . ?
N9 C31 C36 119.55(12) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.27(16) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.27(16) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.15(15) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 120.93(15) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 N10 117.36(12) . . ?
C35 C36 C31 119.04(13) . . ?
C35 C36 N10 123.42(13) . . ?
N11 C37 N10 111.39(11) . . ?
O7 C37 N10 124.25(12) . . ?
O7 C37 N11 124.35(13) . . ?
C39 C38 C43 119.42(13) . . ?
C39 C38 N11 122.43(12) . . ?
N11 C38 C43 118.14(12) . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.58(14) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.65(15) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.77(15) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.42(14) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 C38 118.13(13) . . ?
C42 C43 N12 121.37(12) . . ?
N12 C43 C38 120.48(12) . . ?
N12 C44 N13 113.99(11) . . ?
O8 C44 N12 123.06(12) . . ?
O8 C44 N13 122.95(12) . . ?
C50 C45 C46 118.25(13) . . ?
N13 C45 C46 124.84(13) . . ?
N13 C45 C50 116.90(12) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 C45 118.87(17) . . ?
C47 C46 H46 120.6 . . ?
C46 C47 H47 119.0 . . ?
C46 C47 C48 121.91(18) . . ?
C48 C47 H47 119.0 . . ?
C47 C48 N14 120.79(16) . . ?
C49 C48 C47 120.35(16) . . ?
C49 C48 N14 118.84(17) . . ?
C48 C49 H49 121.2 . . ?
C48 C49 C50 117.66(16) . . ?
C50 C49 H49 121.2 . . ?
C45 C50 H50 118.7 . . ?
C49 C50 C45 122.58(14) . . ?
C49 C50 H50 118.7 . . ?
H51A C51 H51B 107.4 . . ?
C52 C51 H51A 108.3 . . ?
C52 C51 H51B 108.3 . . ?
N15 C51 H51A 108.3 . . ?
N15 C51 H51B 108.3 . . ?
N15 C51 C52 115.97(14) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H53A C53 H53B 107.3 . . ?
C54 C53 H53A 108.2 . . ?
C54 C53 H53B 108.2 . . ?
C54 C53 N15 116.43(13) . . ?
N15 C53 H53A 108.2 . . ?
N15 C53 H53B 108.2 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H55A C55 H55B 107.6 . . ?
C56 C55 H55A 108.7 . . ?
C56 C55 H55B 108.7 . . ?
C56 C55 N15 114.20(15) . . ?
N15 C55 H55A 108.7 . . ?
N15 C55 H55B 108.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H57A C57 H57B 107.4 . . ?
C58 C57 H57A 108.3 . . ?
C58 C57 H57B 108.3 . . ?
N15 C57 H57A 108.3 . . ?
N15 C57 H57B 108.3 . . ?
N15 C57 C58 115.84(13) . . ?
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 . . ?
H59A C59 H59B 107.5 . . ?
C60 C59 H59A 108.5 . . ?
C60 C59 H59B 108.5 . . ?
N16 C59 H59A 108.5 . . ?
N16 C59 H59B 108.5 . . ?
N16 C59 C60 115.15(11) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H61A C61 H61B 107.5 . . ?
C62 C61 H61A 108.5 . . ?
C62 C61 H61B 108.5 . . ?
C62 C61 N16 115.02(12) . . ?
N16 C61 H61A 108.5 . . ?
N16 C61 H61B 108.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H63A C63 H63B 107.3 . . ?
C64 C63 H63A 108.0 . . ?
C64 C63 H63B 108.0 . . ?
C64 C63 N16 117.01(12) . . ?
N16 C63 H63A 108.0 . . ?
N16 C63 H63B 108.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
H65A C65 H65B 107.6 . . ?
C66 C65 H65A 108.6 . . ?
C66 C65 H65B 108.6 . . ?
C66 C65 N16 114.45(12) . . ?
N16 C65 H65A 108.6 . . ?
N16 C65 H65B 108.6 . . ?
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 . . ?
N17 C67 C68 161.1(3) . . ?
C70 C69 C69 52.92(12) . 3_755 ?
C70 C69 N17 108.66(18) . . ?
N17 C69 C69 55.74(10) . 3_755 ?
C69 C70 C69 74.2(2) . 3_755 ?
O1 N1 C1 118.33(13) . . ?
O2 N1 C1 119.36(12) . . ?
O2 N1 O1 122.31(13) . . ?
C4 N2 H2A 117.1 . . ?
C7 N2 C4 125.81(10) . . ?
C7 N2 H2A 117.1 . . ?
C7 N3 C8 125.63(10) . . ?
C7 N3 H3A 117.2 . . ?
C8 N3 H3A 117.2 . . ?
C13 N4 H4 116.8 . . ?
C14 N4 C13 126.43(11) . . ?
C14 N4 H4 116.8 . . ?
C14 N5 C15 125.04(11) . . ?
C14 N5 H5A 117.5 . . ?
C15 N5 H5A 117.5 . . ?
C20 N6 H6A 118.1 . . ?
C21 N6 C20 123.87(11) . . ?
C21 N6 H6A 118.1 . . ?
C21 N7 C22 120.56(11) . . ?
C21 N7 H7 119.7 . . ?
C22 N7 H7 119.7 . . ?
C29 N8 H8 120.6 . . ?
C30 N8 C29 118.85(10) . . ?
C30 N8 H8 120.6 . . ?
C30 N9 H9A 117.6 . . ?
C31 N9 C30 124.73(11) . . ?
C31 N9 H9A 117.6 . . ?
C36 N10 H10A 116.4 . . ?
C37 N10 C36 127.22(11) . . ?
C37 N10 H10A 116.4 . . ?
C37 N11 C38 126.68(11) . . ?
C37 N11 H11A 116.7 . . ?
C38 N11 H11A 116.7 . . ?
C43 N12 H12A 119.1 . . ?
C44 N12 C43 121.86(11) . . ?
C44 N12 H12A 119.1 . . ?
C44 N13 C45 126.67(11) . . ?
C44 N13 H13 116.7 . . ?
C45 N13 H13 116.7 . . ?
O9 N14 C48 118.82(16) . . ?
O9 N14 O10 122.45(17) . . ?
O10 N14 C48 118.72(18) . . ?
C51 N15 C53 106.16(12) . . ?
C51 N15 C55 110.16(14) . . ?
C53 N15 C55 111.96(12) . . ?
C57 N15 C51 111.79(13) . . ?
C57 N15 C53 111.55(13) . . ?
C57 N15 C55 105.32(12) . . ?
C59 N16 C63 105.84(10) . . ?
C59 N16 C65 112.14(10) . . ?
C61 N16 C59 111.14(11) . . ?
C61 N16 C63 111.18(10) . . ?
C61 N16 C65 106.00(10) . . ?
C63 N16 C65 110.64(11) . . ?
C67 N17 C67 158.1(3) 3_755 . ?
C67 N17 C69 101.0(2) . . ?
C67 N17 C69 101.0(2) 3_755 3_755 ?
C67 N17 C69 97.0(2) . 3_755 ?
C67 N17 C69 97.1(2) 3_755 . ?
C69 N17 C69 68.5(2) 3_755 . ?
O11 P1 O12 108.79(5) . . ?
O11 P1 O14 108.72(5) . . ?
O13 P1 O11 110.55(5) . . ?
O13 P1 O12 109.14(5) . . ?
O13 P1 O14 110.47(5) . . ?
O14 P1 O12 109.14(5) . . ?
C73 N18 C73 180.0(4) . 13_665 ?
C73 N18 C71 94.8(7) . . ?
C73 N18 C71 85.2(7) 13_665 . ?
C73 N18 C71 94.8(7) 13_665 13_665 ?
C73 N18 C71 85.2(7) . 13_665 ?
C71 N18 C71 180.0 13_665 . ?
N18 C73 C74 98.6(5) . . ?
N18 C73 C72 75.5(7) . 13_665 ?
N18 C73 C71 47.5(5) . 13_665 ?
C74 C73 C72 110.7(9) . 13_665 ?
C74 C73 C71 81.0(6) . 13_665 ?
C71 C73 C72 44.2(4) 13_665 13_665 ?
C83 C82 O17 95.2(3) . . ?
C83 C82 C81 125.5(5) . . ?
C81 C82 O17 136.4(4) . . ?
O15 C76 C75 104.8(6) . . ?
O15 C76 C77 109.1(6) . . ?
C75 C76 C77 120.0(5) . . ?
O16 C79 C78 139.3(11) . . ?
O16 C79 C80 97.3(6) . . ?
C80 C79 C78 83.2(5) . . ?
C71 C72 C73 67.0(4) . 13_665 ?
N18 C71 C73 47.3(3) . 13_665 ?
N18 C71 C72 93.8(5) . . ?
C72 C71 C73 68.7(5) . 13_665 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O14 0.95 2.45 3.1870(15) 133.8 16_645
C5 H5 O3 0.95 2.42 2.9098(15) 111.7 .
C6 H6 O3 0.95 2.64 3.5334(15) 157.0 9_755
C9 H9 O1 0.95 2.47 3.1091(19) 124.3 9_755
C9 H9 O3 0.95 2.32 2.8627(16) 115.4 .
C12 H12 O4 0.95 2.21 2.8280(17) 122.1 .
C16 H16 O4 0.95 2.44 2.9035(17) 110.1 .
C35 H35 O7 0.95 2.46 2.973(2) 113.7 .
C39 H39 O7 0.95 2.33 2.8858(18) 116.9 .
C46 H46 O8 0.95 2.25 2.8239(19) 117.9 .
C50 H50 O12 0.95 2.44 3.1951(17) 135.9 .
C51 H51A O5 0.99 2.50 3.4586(18) 161.6 .
C53 H53B N5 0.99 2.67 3.5226(18) 145.0 .
C55 H55A O7 0.99 2.62 3.590(2) 165.3 .
C56 H56A O4 0.98 2.37 3.308(2) 160.7 .
C57 H57A N10 0.99 2.61 3.3379(18) 130.7 .
C59 H59B N13 0.99 2.55 3.3818(17) 141.3 .
C61 H61B N2 0.99 2.67 3.4594(18) 137.2 11_565
C62 H62A N7 0.98 2.68 3.6172(19) 159.1 14_665
C62 H62C N10 0.98 2.60 3.4871(19) 150.0 .
C63 H63A N11 0.99 2.60 3.3669(17) 134.0 .
C64 H64A N13 0.98 2.72 3.4769(19) 134.0 6_544
C65 H65A N4 0.99 2.61 3.5368(18) 156.4 11_565
N2 H2A O14 0.88 1.96 2.8058(13) 160.0 16_645
N3 H3A O13 0.88 1.88 2.7493(13) 170.6 16_645
N4 H4 O13 0.88 1.98 2.8175(13) 158.7 16_645
N5 H5A O12 0.88 1.84 2.7141(13) 171.0 16_645
N6 H6A O12 0.88 2.07 2.9050(13) 157.0 16_645
N7 H7 O11 0.88 1.97 2.8211(13) 163.6 16_645
N8 H8 O13 0.88 2.09 2.9717(13) 176.2 .
N9 H9A O11 0.88 1.93 2.7901(13) 164.0 .
N10 H10A O11 0.88 1.81 2.6740(14) 165.7 .
N11 H11A O14 0.88 1.96 2.8276(13) 167.0 .
N12 H12A O14 0.88 1.88 2.7215(14) 160.2 .
N13 H13 O12 0.88 1.96 2.7524(13) 149.2 .

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
C1 C2 C3 C4 0.1(2) . . . . ?
C2 C1 C6 C5 -0.6(2) . . . . ?
C2 C1 N1 O1 172.57(14) . . . . ?
C2 C1 N1 O2 -7.12(19) . . . . ?
C2 C3 C4 C5 -1.12(19) . . . . ?
C2 C3 C4 N2 -177.77(12) . . . . ?
C3 C4 C5 C6 1.29(18) . . . . ?
C3 C4 N2 C7 -155.14(12) . . . . ?
C4 C5 C6 C1 -0.46(19) . . . . ?
C5 C4 N2 C7 28.46(19) . . . . ?
C6 C1 C2 C3 0.8(2) . . . . ?
C6 C1 N1 O1 -7.7(2) . . . . ?
C6 C1 N1 O2 172.63(13) . . . . ?
C8 C9 C10 C11 0.3(2) . . . . ?
C8 C13 N4 C14 -166.22(12) . . . . ?
C9 C8 C13 C12 2.16(18) . . . . ?
C9 C8 C13 N4 -179.62(11) . . . . ?
C9 C8 N3 C7 -25.42(19) . . . . ?
C9 C10 C11 C12 2.7(2) . . . . ?
C10 C11 C12 C13 -3.3(2) . . . . ?
C11 C12 C13 C8 0.8(2) . . . . ?
C11 C12 C13 N4 -177.32(13) . . . . ?
C12 C13 N4 C14 11.9(2) . . . . ?
C13 C8 C9 C10 -2.74(19) . . . . ?
C13 C8 N3 C7 153.50(12) . . . . ?
C15 C16 C17 C18 -1.4(2) . . . . ?
C15 C20 N6 C21 132.73(14) . . . . ?
C16 C15 C20 C19 -0.3(2) . . . . ?
C16 C15 C20 N6 -179.28(12) . . . . ?
C16 C15 N5 C14 39.31(19) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C17 C18 C19 C20 0.6(2) . . . . ?
C18 C19 C20 C15 -0.7(2) . . . . ?
C18 C19 C20 N6 178.33(13) . . . . ?
C19 C20 N6 C21 -46.28(19) . . . . ?
C20 C15 C16 C17 1.3(2) . . . . ?
C20 C15 N5 C14 -140.36(13) . . . . ?
C22 C23 C24 C25 -178.32(13) . . . . ?
C22 C23 C28 C27 178.42(13) . . . . ?
C23 C22 N7 C21 -77.95(16) . . . . ?
C23 C24 C25 C26 -0.1(2) . . . . ?
C24 C23 C28 C27 -2.7(2) . . . . ?
C24 C25 C26 C27 -2.6(2) . . . . ?
C24 C25 C26 C29 173.94(13) . . . . ?
C25 C26 C27 C28 2.7(2) . . . . ?
C25 C26 C29 N8 -91.14(15) . . . . ?
C26 C27 C28 C23 0.0(2) . . . . ?
C26 C29 N8 C30 -91.14(14) . . . . ?
C27 C26 C29 N8 85.20(15) . . . . ?
C28 C23 C24 C25 2.7(2) . . . . ?
C29 C26 C27 C28 -173.76(12) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C31 C36 N10 C37 -151.41(13) . . . . ?
C32 C31 C36 C35 0.2(2) . . . . ?
C32 C31 C36 N10 -175.23(13) . . . . ?
C32 C31 N9 C30 -40.4(2) . . . . ?
C32 C33 C34 C35 2.0(3) . . . . ?
C33 C34 C35 C36 -2.7(3) . . . . ?
C34 C35 C36 C31 1.6(2) . . . . ?
C34 C35 C36 N10 176.71(15) . . . . ?
C35 C36 N10 C37 33.4(2) . . . . ?
C36 C31 C32 C33 -0.9(2) . . . . ?
C36 C31 N9 C30 141.09(13) . . . . ?
C38 C39 C40 C41 -0.9(2) . . . . ?
C38 C43 N12 C44 131.74(13) . . . . ?
C39 C38 C43 C42 1.9(2) . . . . ?
C39 C38 C43 N12 -179.44(12) . . . . ?
C39 C38 N11 C37 28.6(2) . . . . ?
C39 C40 C41 C42 0.8(2) . . . . ?
C40 C41 C42 C43 0.6(2) . . . . ?
C41 C42 C43 C38 -2.0(2) . . . . ?
C41 C42 C43 N12 179.39(14) . . . . ?
C42 C43 N12 C44 -49.65(18) . . . . ?
C43 C38 C39 C40 -0.5(2) . . . . ?
C43 C38 N11 C37 -151.82(13) . . . . ?
C45 C46 C47 C48 -3.7(3) . . . . ?
C46 C45 C50 C49 -3.5(2) . . . . ?
C46 C45 N13 C44 12.7(2) . . . . ?
C46 C47 C48 C49 -2.1(3) . . . . ?
C46 C47 C48 N14 179.29(18) . . . . ?
C47 C48 C49 C50 5.0(3) . . . . ?
C47 C48 N14 O9 173.6(2) . . . . ?
C47 C48 N14 O10 -5.5(3) . . . . ?
C48 C49 C50 C45 -2.2(3) . . . . ?
C49 C48 N14 O9 -5.0(3) . . . . ?
C49 C48 N14 O10 175.9(2) . . . . ?
C50 C45 C46 C47 6.3(2) . . . . ?
C50 C45 N13 C44 -168.28(13) . . . . ?
C52 C51 N15 C53 180.00(13) . . . . ?
C52 C51 N15 C55 -58.58(17) . . . . ?
C52 C51 N15 C57 58.16(17) . . . . ?
C54 C53 N15 C51 173.99(13) . . . . ?
C54 C53 N15 C55 53.74(19) . . . . ?
C54 C53 N15 C57 -64.01(17) . . . . ?
C56 C55 N15 C51 -55.7(2) . . . . ?
C56 C55 N15 C53 62.2(2) . . . . ?
C56 C55 N15 C57 -176.41(19) . . . . ?
C58 C57 N15 C51 57.92(19) . . . . ?
C58 C57 N15 C53 -60.78(19) . . . . ?
C58 C57 N15 C55 177.54(16) . . . . ?
C60 C59 N16 C61 58.16(15) . . . . ?
C60 C59 N16 C63 178.98(12) . . . . ?
C60 C59 N16 C65 -60.29(16) . . . . ?
C62 C61 N16 C59 57.88(16) . . . . ?
C62 C61 N16 C63 -59.74(16) . . . . ?
C62 C61 N16 C65 179.96(12) . . . . ?
C64 C63 N16 C59 -172.81(13) . . . . ?
C64 C63 N16 C61 -52.01(16) . . . . ?
C64 C63 N16 C65 65.50(16) . . . . ?
C66 C65 N16 C59 -50.72(17) . . . . ?
C66 C65 N16 C61 -172.16(13) . . . . ?
C66 C65 N16 C63 67.19(16) . . . . ?
C68 C67 N17 C67 162.8(13) . . . 3_755 ?
C68 C67 N17 C69 -51.7(13) . . . 3_755 ?
C68 C67 N17 C69 17.7(13) . . . . ?
C69 C69 N17 C67 99.1(3) 3_755 . . 3_755 ?
C69 C69 N17 C67 -93.3(3) 3_755 . . . ?
C70 C69 N17 C67 -93.3(3) . . . . ?
C70 C69 N17 C67 99.1(3) . . . 3_755 ?
C70 C69 N17 C69 -0.003(1) . . . 3_755 ?
N1 C1 C2 C3 -179.46(12) . . . . ?
N1 C1 C6 C5 179.64(12) . . . . ?
N2 C4 C5 C6 177.64(12) . . . . ?
N2 C7 N3 C8 -173.87(11) . . . . ?
N3 C7 N2 C4 -178.37(11) . . . . ?
N3 C8 C9 C10 176.20(12) . . . . ?
N3 C8 C13 C12 -176.81(12) . . . . ?
N3 C8 C13 N4 1.41(17) . . . . ?
N4 C14 N5 C15 164.11(11) . . . . ?
N5 C14 N4 C13 179.53(11) . . . . ?
N5 C15 C16 C17 -178.36(13) . . . . ?
N5 C15 C20 C19 179.41(12) . . . . ?
N5 C15 C20 N6 0.39(19) . . . . ?
N6 C21 N7 C22 177.58(11) . . . . ?
N7 C21 N6 C20 -179.72(12) . . . . ?
N7 C22 C23 C24 161.32(12) . . . . ?
N7 C22 C23 C28 -19.78(19) . . . . ?
N8 C30 N9 C31 -178.02(12) . . . . ?
N9 C30 N8 C29 -179.05(11) . . . . ?
N9 C31 C32 C33 -179.41(15) . . . . ?
N9 C31 C36 C35 178.76(13) . . . . ?
N9 C31 C36 N10 3.34(19) . . . . ?
N10 C37 N11 C38 170.29(11) . . . . ?
N11 C37 N10 C36 175.26(11) . . . . ?
N11 C38 C39 C40 179.03(13) . . . . ?
N11 C38 C43 C42 -177.67(12) . . . . ?
N11 C38 C43 N12 0.98(19) . . . . ?
N12 C44 N13 C45 175.41(12) . . . . ?
N13 C44 N12 C43 -174.93(11) . . . . ?
N13 C45 C46 C47 -174.69(15) . . . . ?
N13 C45 C50 C49 177.44(15) . . . . ?
N14 C48 C49 C50 -176.42(17) . . . . ?
N17 C69 C70 C69 0.004(1) . . . 3_755 ?
O3 C7 N2 C4 4.61(19) . . . . ?
O3 C7 N3 C8 3.0(2) . . . . ?
O4 C14 N4 C13 0.0(2) . . . . ?
O4 C14 N5 C15 -16.3(2) . . . . ?
O5 C21 N6 C20 -1.2(2) . . . . ?
O5 C21 N7 C22 -1.0(2) . . . . ?
O6 C30 N8 C29 2.35(19) . . . . ?
O6 C30 N9 C31 0.6(2) . . . . ?
O7 C37 N10 C36 -5.4(2) . . . . ?
O7 C37 N11 C38 -9.0(2) . . . . ?
O8 C44 N12 C43 5.23(19) . . . . ?
O8 C44 N13 C45 -4.7(2) . . . . ?
C73 N18 C71 C73 179.998(1) . . . 13_665 ?
C73 N18 C71 C72 -56.3(7) 13_665 . . . ?
C73 N18 C71 C72 123.7(7) . . . . ?
C73 C72 C71 N18 41.0(4) 13_665 . . . ?
C71 N18 C73 C74 69.3(9) 13_665 . . . ?
C71 N18 C73 C74 -110.7(9) . . . . ?
C71 N18 C73 C72 -39.9(4) 13_665 . . 13_665 ?
C71 N18 C73 C72 140.1(4) . . . 13_665 ?
C71 N18 C73 C71 180.003(1) . . . 13_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.532
_oxdiff_exptl_absorpt_empirical_full_min 0.443

# SQUEEZE RESULTS (Version = 201118)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.250 0.625 3044 351 ' '
2 0.000 0.750 0.375 3035 351 ' '
3 0.500 0.250 0.875 3035 351 ' '
4 0.500 0.750 0.125 3025 350 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
