# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_superphane-2H2O
_database_code_depnum_ccdc_archive 'CCDC 2072390'
loop_
_audit_author_name
_audit_author_address
'Qing He'
;Hunan University
China
;
_audit_update_record             
;
2021-04-08 deposited with the CCDC.	2021-04-09 downloaded from the CCDC.
;
_audit_creation_date             2021-04-08
# end Validation Reply Form
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(H2 O), 2(C36 H30 N6)'
_chemical_formula_sum            'C72 H64 N12 O2'
_chemical_formula_weight         1129.35
_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 0.0181 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'

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

_cell_length_a                   12.8370(3)
_cell_length_b                   13.5455(2)
_cell_length_c                   19.9735(3)
_cell_angle_alpha                77.7928(13)
_cell_angle_beta                 73.9712(16)
_cell_angle_gamma                70.0209(17)
_cell_volume                     3110.68(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30226
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.9650
_cell_measurement_theta_min      2.3130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            77364
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.962
_diffrn_reflns_theta_min         2.321
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11132
_reflns_number_total             13186
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    ?
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         13186
_refine_ls_number_restraints     1691
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0888
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0883P)²+4.3266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2336
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H2AB-N11
 2.3 with sigma of 0.01
 N8-C45 \\sim N8A-C45A \\sim N7-C38 \\sim N7A-C38A
 with sigma of 0.01
 C37-N7 \\sim C37-N7A
 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(O2) = Uanis(O2A)
Uanis(O1) = Uanis(O1A)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(H46C)=Sof(H46D)=Sof(N8A)=Sof(C41A)=Sof(H41A)=Sof(C40A)=Sof(H40A)=
 Sof(C45A)=Sof(H45A)=Sof(C39A)=Sof(C44A)=Sof(H44A)=Sof(C42A)=Sof(H42A)=1-FVAR(1)
 Sof(H46A)=Sof(H46B)=Sof(N8)=Sof(C42)=Sof(H42)=Sof(C44)=Sof(H44)=Sof(C39)=
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C45)=Sof(H45)=FVAR(1)
 Sof(H37C)=Sof(H37D)=Sof(N7A)=Sof(C38A)=Sof(H38A)=1-FVAR(2)
 Sof(H37A)=Sof(H37B)=Sof(N7)=Sof(C38)=Sof(H38)=FVAR(2)
 Sof(N4)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C18A)=Sof(H18A)=Sof(C17A)=Sof(C19A)=
 Sof(H19A)=Sof(C15A)=Sof(H15A)=Sof(C14A)=Sof(H14A)=Sof(C16A)=Sof(H16A)=1-FVAR(3)
 Sof(N4A)=Sof(C17)=Sof(C18)=Sof(H18)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=
 Sof(C16)=Sof(H16)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20A)=Sof(H20B)=FVAR(3)
 Fixed Sof: O2(0.5) H2A(0.5) H2B(0.5) O2A(0.5) H2AA(0.5) H2AB(0.5) O1(0.5)
 H1C(0.5) H1D(0.5) O1A(0.5) H1AA(0.5) H1AB(0.5)
 Fixed X: O2(0.10617) O1(0.570455) O1A(0.4295)
 Fixed Y: O2(0.482886) O2A(0.5171) O1(0.9188) O1A(1.081203)
 Fixed Z: O2(0.510406) O2A(0.489573) O1(0.0356)
5.a Riding coordinates:
 O2(H2A,H2B), O2A(H2AA,H2AB), O1(H1C,H1D), O1A(H1AA,H1AB)
5.b Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B), C11(H11A,H11B), C46(H46C,H46D), C46(H46A,H46B), C1(H1A,H1B),
 C32(H32A,H32B), C10(H10A,H10B), C59(H59A,H59B), C37(H37A,H37B), C37(H37C,H37D),
  C68(H68A,H68B), C49(H49A,H49B), C23(H23A,H23B), C20(H20A,H20B), C20A(H20C,
 H20D)
5.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C60(H60), C26(H26), C64(H64), C28(H28), C31(H31), C53(H53), C6(H6),
 C8(H8), C62(H62), C30(H30), C52(H52), C4(H4), C12(H12), C57(H57), C50(H50),
 C56(H56), C54(H54), C9(H9), C67(H67), C5(H5), C27(H27), C2(H2), C63(H63),
 C66(H66), C18(H18), C14(H14), C15(H15), C16(H16), C42(H42), C44(H44), C40(H40),
  C41(H41), C45(H45), C19(H19), C38(H38), C41A(H41A), C18A(H18A), C40A(H40A),
 C45A(H45A), C44A(H44A), C19A(H19A), C42A(H42A), C15A(H15A), C14A(H14A),
 C16A(H16A), C38A(H38A)
5.d Fitted hexagon refined as free rotating group:
 C17(C18,C13,C14,C15,C16), C42(C43,C44,C39,C40,C41)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.106170 0.482886 0.510406 0.0641(6) Uani 0.5 1 d . . P A -1
H2A H 0.035680 0.493830 0.514090 0.096 Uiso 0.5 1 d R U P A -1
H2B H 0.115180 0.543820 0.496310 0.096 Uiso 0.5 1 d R U P A -1
O2A O -0.1049(3) 0.517100 0.489573 0.0641(6) Uani 0.5 1 d . . P B -1
H2AA H -0.115621 0.467850 0.474650 0.096 Uiso 0.5 1 d R U P B -1
H2AB H -0.142241 0.573560 0.467750 0.096 Uiso 0.5 1 d DR U P B -1
O1 O 0.570455 0.918800 0.035600 0.0705(7) Uani 0.5 1 d . . P C -1
H1C H 0.526880 0.966530 0.011820 0.106 Uiso 0.5 1 d R U P C -1
H1D H 0.530540 0.918320 0.077430 0.106 Uiso 0.5 1 d R U P C -1
O1A O 0.429500 1.081203 -0.0358(2) 0.0705(7) Uani 0.5 1 d . . P D -1
H1AA H 0.477710 1.091730 -0.073190 0.106 Uiso 0.5 1 d R U P D -1
H1AB H 0.404730 1.139750 -0.018890 0.106 Uiso 0.5 1 d R U P D -1
N11 N -0.2297(2) 0.7291(2) 0.40458(15) 0.0535(6) Uani 1 1 d D U . . .
N1 N 0.4970(2) 0.71607(19) 0.12090(14) 0.0463(6) Uani 1 1 d . U . . .
N10 N -0.1279(2) 0.5211(2) 0.32701(13) 0.0458(6) Uani 1 1 d . U . . .
N5 N 0.9480(2) 0.80012(18) -0.05362(12) 0.0418(5) Uani 1 1 d . U . . .
N3 N 0.3562(2) 0.9556(2) -0.21098(14) 0.0511(6) Uani 1 1 d . U . . .
N2 N 0.1319(2) 0.98437(18) -0.06717(14) 0.0449(5) Uani 1 1 d . U . . .
N12 N 0.2514(3) 0.7649(3) 0.41763(16) 0.0672(8) Uani 1 1 d . U . . .
N6 N 0.5472(2) 1.09690(19) -0.20972(12) 0.0446(5) Uani 1 1 d . U . . .
N9 N 0.3741(2) 0.5384(3) 0.31523(15) 0.0694(9) Uani 1 1 d . U . . .
C7 C 0.2600(2) 0.8344(2) -0.01338(15) 0.0392(6) Uani 1 1 d . U . . .
C33 C 0.8288(2) 0.8370(2) 0.10693(14) 0.0383(6) Uani 1 1 d . U . . .
C58 C -0.2422(3) 0.5107(3) 0.33747(16) 0.0514(7) Uani 1 1 d . U . . .
H58A H -0.235761 0.442967 0.323011 0.062 Uiso 1 1 calc R U . . .
H58B H -0.286864 0.569310 0.308103 0.062 Uiso 1 1 calc R U . . .
C22 C 0.8423(2) 0.7531(2) 0.07138(15) 0.0399(6) Uani 1 1 d . U . . .
C71 C 0.3024(3) 0.4861(3) 0.58545(17) 0.0509(7) Uani 1 1 d . U . . .
C24 C 0.8553(2) 0.8610(2) -0.06772(14) 0.0391(6) Uani 1 1 d . U . . .
H24 H 0.785911 0.855033 -0.037020 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2671(3) 1.0579(2) -0.21024(16) 0.0481(7) Uani 1 1 d . U . . .
H11A H 0.193104 1.043030 -0.195692 0.058 Uiso 1 1 calc R U . . .
H11B H 0.273420 1.093141 -0.259324 0.058 Uiso 1 1 calc R U . . .
C60 C -0.2381(3) 0.8237(2) 0.40710(17) 0.0515(7) Uani 1 1 d . U . . .
H60 H -0.308617 0.876601 0.404431 0.062 Uiso 1 1 calc R U . . .
C48 C 0.4005(3) 0.4825(4) 0.44127(18) 0.0629(9) Uani 1 1 d . U . . .
C26 C 0.9481(3) 0.9703(3) -0.16768(17) 0.0535(8) Uani 1 1 d . U . . .
H26 H 1.017696 0.937888 -0.152786 0.064 Uiso 1 1 calc R U . . .
C64 C 0.0301(4) 0.9236(3) 0.4273(2) 0.0725(10) Uani 1 1 d . U . . .
H64 H 0.089530 0.947092 0.431494 0.087 Uiso 1 1 calc R U . . .
C28 C 0.8407(3) 1.0950(3) -0.24687(16) 0.0521(7) Uani 1 1 d . U . . .
H28 H 0.837621 1.147633 -0.286768 0.063 Uiso 1 1 calc R U . . .
C72 C 0.3469(3) 0.3905(3) 0.55746(17) 0.0527(8) Uani 1 1 d . U . . .
C31 C 0.6379(3) 1.1213(2) -0.23551(15) 0.0454(6) Uani 1 1 d . U . . .
H31 H 0.637929 1.177040 -0.273427 0.054 Uiso 1 1 calc R U . . .
C47 C 0.3986(3) 0.3871(3) 0.48604(19) 0.0617(9) Uani 1 1 d . U . . .
C53 C 0.1485(3) 0.6849(3) 0.17854(16) 0.0499(7) Uani 1 1 d . U . . .
H53 H 0.168397 0.727592 0.135698 0.060 Uiso 1 1 calc R U . . .
C55 C 0.0147(2) 0.6020(2) 0.25853(14) 0.0381(6) Uani 1 1 d . U . . .
C6 C 0.2315(3) 0.7594(2) -0.03759(17) 0.0475(7) Uani 1 1 d . U . . .
H6 H 0.176884 0.781855 -0.065802 0.057 Uiso 1 1 calc R U . . .
C8 C 0.3388(2) 0.8006(2) 0.02842(15) 0.0399(6) Uani 1 1 d . U . . .
H8 H 0.357662 0.851500 0.045168 0.048 Uiso 1 1 calc R U . . .
C46 C 0.4569(4) 0.2819(4) 0.4565(2) 0.0834(12) Uani 1 1 d . U . . .
H46C H 0.476726 0.228364 0.496862 0.100 Uiso 0.383(8) 1 calc R U P E 2
H46D H 0.529843 0.287954 0.425339 0.100 Uiso 0.383(8) 1 calc R U P E 2
H46A H 0.532985 0.283833 0.428243 0.100 Uiso 0.617(8) 1 calc R U P E 1
H46B H 0.469191 0.225778 0.496812 0.100 Uiso 0.617(8) 1 calc R U P E 1
C62 C -0.1627(4) 0.9620(3) 0.4185(2) 0.0705(10) Uani 1 1 d . U . . .
H62 H -0.235373 1.011959 0.417424 0.085 Uiso 1 1 calc R U . . .
C1 C 0.5777(3) 0.6687(2) 0.16746(17) 0.0490(7) Uani 1 1 d . U . . .
H1A H 0.613720 0.592439 0.162834 0.059 Uiso 1 1 calc R U . . .
H1B H 0.536476 0.675308 0.216905 0.059 Uiso 1 1 calc R U . . .
C30 C 0.7494(2) 0.9918(2) -0.15126(14) 0.0389(6) Uani 1 1 d . U . . .
H30 H 0.682771 0.974069 -0.125018 0.047 Uiso 1 1 calc R U . . .
C52 C 0.2221(2) 0.6447(3) 0.22296(16) 0.0483(7) Uani 1 1 d . U . . .
H52 H 0.292838 0.659234 0.210636 0.058 Uiso 1 1 calc R U . . .
C3 C 0.3911(2) 0.6925(2) 0.04639(15) 0.0410(6) Uani 1 1 d . U . . .
C4 C 0.3627(3) 0.6193(2) 0.02111(18) 0.0498(7) Uani 1 1 d . U . . .
H4 H 0.398086 0.545675 0.032300 0.060 Uiso 1 1 calc R U . . .
C29 C 0.7436(2) 1.0687(2) -0.21051(14) 0.0412(6) Uani 1 1 d . U . . .
C12 C 0.4158(3) 0.9244(2) -0.16512(16) 0.0454(6) Uani 1 1 d . U . . .
H12 H 0.404768 0.971362 -0.132816 0.054 Uiso 1 1 calc R U . . .
C57 C -0.0962(2) 0.5834(2) 0.27433(15) 0.0421(6) Uani 1 1 d . U . . .
H57 H -0.146309 0.619522 0.243749 0.050 Uiso 1 1 calc R U . . .
C50 C 0.2729(3) 0.5355(3) 0.33385(16) 0.0535(8) Uani 1 1 d . U . . .
H50 H 0.247263 0.502483 0.379513 0.064 Uiso 1 1 calc R U . . .
C56 C 0.0896(2) 0.5616(2) 0.30379(14) 0.0406(6) Uani 1 1 d . U . . .
H56 H 0.069375 0.519563 0.346876 0.049 Uiso 1 1 calc R U . . .
C70 C 0.3080(3) 0.5810(3) 0.54166(18) 0.0553(8) Uani 1 1 d . U . . .
C54 C 0.0456(2) 0.6637(2) 0.19574(15) 0.0441(6) Uani 1 1 d . U . . .
H54 H -0.004470 0.691521 0.164431 0.053 Uiso 1 1 calc R U . . .
C32 C 0.4493(3) 1.1560(3) -0.24179(15) 0.0487(7) Uani 1 1 d . U . . .
H32A H 0.436629 1.109987 -0.269301 0.058 Uiso 1 1 calc R U . . .
H32B H 0.465043 1.218095 -0.274113 0.058 Uiso 1 1 calc R U . . .
C36 C 0.6691(2) 0.7243(2) 0.14831(15) 0.0430(6) Uani 1 1 d . U . . .
C69 C 0.3557(3) 0.5780(3) 0.46935(18) 0.0602(9) Uani 1 1 d . U . . .
C9 C 0.2094(2) 0.9492(2) -0.03372(15) 0.0404(6) Uani 1 1 d . U . . .
H9 H 0.236677 0.997933 -0.020944 0.049 Uiso 1 1 calc R U . . .
C65 C 0.0501(3) 0.8170(3) 0.42368(17) 0.0526(7) Uani 1 1 d . U . . .
C10 C 0.0849(2) 1.1006(2) -0.08397(16) 0.0425(6) Uani 1 1 d . U . . .
H10A H 0.028428 1.128305 -0.042011 0.051 Uiso 1 1 calc R U . . .
H10B H 0.043752 1.114689 -0.121911 0.051 Uiso 1 1 calc R U . . .
C67 C 0.1622(3) 0.7386(3) 0.42708(16) 0.0534(8) Uani 1 1 d . U . . .
H67 H 0.167544 0.665538 0.436766 0.064 Uiso 1 1 calc R U . . .
C51 C 0.1932(2) 0.5821(2) 0.28650(14) 0.0433(6) Uani 1 1 d . U . . .
C5 C 0.2831(3) 0.6528(2) -0.0204(2) 0.0546(8) Uani 1 1 d . U . . .
H5 H 0.263943 0.601994 -0.037034 0.066 Uiso 1 1 calc R U . . .
C34 C 0.7388(2) 0.8616(2) 0.16497(15) 0.0410(6) Uani 1 1 d . U . . .
C59 C -0.3312(3) 0.7099(3) 0.3953(2) 0.0566(8) Uani 1 1 d . U . . .
H59A H -0.321422 0.701760 0.345605 0.068 Uiso 1 1 calc R U . . .
H59B H -0.399199 0.770832 0.407617 0.068 Uiso 1 1 calc R U . . .
C35 C 0.6560(2) 0.8075(2) 0.18470(15) 0.0430(6) Uani 1 1 d . U . . .
C27 C 0.9426(3) 1.0458(3) -0.22595(18) 0.0612(9) Uani 1 1 d . U . . .
H27 H 1.008969 1.064201 -0.251868 0.073 Uiso 1 1 calc R U . . .
C21 C 0.7626(3) 0.6959(2) 0.09273(15) 0.0438(6) Uani 1 1 d . U . . .
C37 C 0.2627(4) 0.6829(3) 0.5735(2) 0.0733(10) Uani 1 1 d D U . . .
H37A H 0.308246 0.672761 0.608442 0.088 Uiso 0.674(9) 1 calc R U P F 1
H37B H 0.284957 0.736644 0.535339 0.088 Uiso 0.674(9) 1 calc R U P F 1
H37C H 0.290351 0.740044 0.542014 0.088 Uiso 0.326(9) 1 calc R U P F 2
H37D H 0.280787 0.673600 0.619893 0.088 Uiso 0.326(9) 1 calc R U P F 2
C2 C 0.4724(2) 0.6540(2) 0.09260(16) 0.0452(7) Uani 1 1 d . U . . .
H2 H 0.507667 0.579902 0.101539 0.054 Uiso 1 1 calc R U . . .
C68 C 0.3594(3) 0.6827(3) 0.4223(2) 0.0705(11) Uani 1 1 d . U . . .
H68A H 0.406004 0.713277 0.439170 0.085 Uiso 1 1 calc R U . . .
H68B H 0.399870 0.666107 0.374232 0.085 Uiso 1 1 calc R U . . .
C25 C 0.8515(2) 0.9414(2) -0.13067(14) 0.0383(6) Uani 1 1 d . U . . .
C49 C 0.4523(3) 0.4830(4) 0.36308(19) 0.0761(12) Uani 1 1 d . U . . .
H49A H 0.514006 0.516179 0.351297 0.091 Uiso 1 1 calc R U . . .
H49B H 0.487525 0.408623 0.353448 0.091 Uiso 1 1 calc R U . . .
C23 C 0.9450(2) 0.7237(2) 0.01098(15) 0.0433(6) Uani 1 1 d . U . . .
H23A H 1.014147 0.712223 0.028151 0.052 Uiso 1 1 calc R U . . .
H23B H 0.949412 0.655227 -0.001532 0.052 Uiso 1 1 calc R U . . .
C63 C -0.0745(4) 0.9945(3) 0.4247(3) 0.0833(12) Uani 1 1 d . U . . .
H63 H -0.087125 1.067091 0.427198 0.100 Uiso 1 1 calc R U . . .
C66 C -0.0371(3) 0.7843(2) 0.41719(15) 0.0454(6) Uani 1 1 d . U . . .
H66 H -0.023753 0.711539 0.414893 0.054 Uiso 1 1 calc R U . . .
C61 C -0.1440(3) 0.8555(2) 0.41394(16) 0.0492(7) Uani 1 1 d . U . . .
N7 N 0.1454(4) 0.7348(4) 0.6078(3) 0.0678(14) Uani 0.674(9) 1 d D U P F 1
N8 N 0.4056(9) 0.2496(9) 0.4152(12) 0.068(2) Uani 0.617(8) 1 d D U P E 1
N4A N 0.7569(5) 0.6000(4) -0.0062(3) 0.0491(13) Uani 0.505(6) 1 d . U P G 1
C17 C 0.6377(5) 0.7116(4) -0.0904(3) 0.0489(15) Uani 0.505(6) 1 d G U P G 1
C18 C 0.5572(5) 0.8072(3) -0.1058(2) 0.0454(19) Uani 0.505(6) 1 d G U P G 1
H18 H 0.540227 0.864283 -0.080005 0.054 Uiso 0.505(6) 1 calc R U P G 1
C13 C 0.5014(3) 0.8192(2) -0.15895(18) 0.0558(8) Uani 1 1 d G U . . .
C14 C 0.5263(5) 0.7357(3) -0.1967(3) 0.070(2) Uani 0.505(6) 1 d G U P G 1
H14 H 0.488165 0.743869 -0.233007 0.084 Uiso 0.505(6) 1 calc R U P G 1
C15 C 0.6068(6) 0.6401(3) -0.1813(4) 0.0645(19) Uani 0.505(6) 1 d G U P G 1
H15 H 0.623745 0.582987 -0.207055 0.077 Uiso 0.505(6) 1 calc R U P G 1
C16 C 0.6625(4) 0.6281(3) -0.1281(3) 0.0518(15) Uani 0.505(6) 1 d G U P G 1
H16 H 0.717567 0.562751 -0.117578 0.062 Uiso 0.505(6) 1 calc R U P G 1
C42 C 0.2828(3) 0.1615(3) 0.3431(3) 0.087(2) Uani 0.617(8) 1 d G U P E 1
H42 H 0.362745 0.130985 0.329232 0.104 Uiso 0.617(8) 1 calc R U P E 1
C43 C 0.2386(3) 0.2427(3) 0.38501(19) 0.0639(9) Uani 1 1 d G U . . .
C44 C 0.1216(3) 0.2873(3) 0.4053(2) 0.0503(17) Uani 0.617(8) 1 d G U P E 1
H44 H 0.091335 0.342788 0.433942 0.060 Uiso 0.617(8) 1 calc R U P E 1
C39 C 0.0488(3) 0.2508(4) 0.3837(3) 0.0557(15) Uani 0.617(8) 1 d G U P E 1
C40 C 0.0931(4) 0.1697(4) 0.3417(3) 0.0771(17) Uani 0.617(8) 1 d G U P E 1
H40 H 0.043342 0.144712 0.326948 0.093 Uiso 0.617(8) 1 calc R U P E 1
C41 C 0.2100(5) 0.1250(4) 0.3215(3) 0.0901(19) Uani 0.617(8) 1 d G U P E 1
H41 H 0.240278 0.069534 0.292806 0.108 Uiso 0.617(8) 1 calc R U P E 1
C45 C 0.3015(8) 0.2739(8) 0.4187(6) 0.0530(18) Uani 0.617(8) 1 d D U P E 1
H45 H 0.256421 0.323459 0.450604 0.064 Uiso 0.617(8) 1 calc R U P E 1
C19 C 0.6928(16) 0.6866(15) -0.0267(7) 0.046(2) Uani 0.505(6) 1 d . U P G 1
H19 H 0.675841 0.743171 -0.000485 0.055 Uiso 0.505(6) 1 calc R U P G 1
C38 C 0.0784(5) 0.7004(4) 0.5906(3) 0.0508(13) Uani 0.674(9) 1 d D U P F 1
H38 H 0.106699 0.644954 0.562015 0.061 Uiso 0.674(9) 1 calc R U P F 1
C20 C 0.7924(7) 0.5891(6) 0.0597(4) 0.0478(15) Uani 0.505(6) 1 d . U P G 1
H20A H 0.875736 0.555473 0.051322 0.057 Uiso 0.505(6) 1 calc R U P G 1
H20B H 0.756718 0.540142 0.095094 0.057 Uiso 0.505(6) 1 calc R U P G 1
N8A N 0.4044(16) 0.2297(17) 0.414(2) 0.074(3) Uani 0.383(8) 1 d D U P E 2
N4 N 0.6955(13) 0.6886(12) -0.0096(5) 0.0438(18) Uani 0.495(6) 1 d . U P G 2
N7A N 0.1360(7) 0.7022(10) 0.5794(6) 0.072(3) Uani 0.326(9) 1 d D U P F 2
C41A C 0.2458(12) 0.1566(11) 0.2830(8) 0.088(2) Uani 0.383(8) 1 d . U P E 2
H41A H 0.290959 0.119486 0.244348 0.105 Uiso 0.383(8) 1 calc R U P E 2
C20A C 0.7588(7) 0.6267(6) 0.0457(4) 0.0457(14) Uani 0.495(6) 1 d . U P G 2
H20C H 0.721650 0.573407 0.073811 0.055 Uiso 0.495(6) 1 calc R U P G 2
H20D H 0.837359 0.588425 0.023003 0.055 Uiso 0.495(6) 1 calc R U P G 2
C18A C 0.5711(8) 0.7796(7) -0.1144(5) 0.0472(16) Uani 0.495(6) 1 d . U P G 2
H18A H 0.567968 0.823953 -0.082409 0.057 Uiso 0.495(6) 1 calc R U P G 2
C17A C 0.6457(6) 0.6810(6) -0.1115(5) 0.0479(15) Uani 0.495(6) 1 d . U P G 2
C40A C 0.1308(11) 0.1825(9) 0.2955(8) 0.078(2) Uani 0.383(8) 1 d . U P E 2
H40A H 0.095766 0.164348 0.265642 0.094 Uiso 0.383(8) 1 calc R U P E 2
C45A C 0.3084(13) 0.2950(13) 0.4292(10) 0.061(3) Uani 0.383(8) 1 d D U P E 2
H45A H 0.281195 0.353281 0.455373 0.073 Uiso 0.383(8) 1 calc R U P E 2
C39A C 0.0633(11) 0.2374(10) 0.3540(7) 0.063(2) Uani 0.383(8) 1 d . U P E 2
C44A C 0.1181(11) 0.2660(10) 0.3955(7) 0.052(2) Uani 0.383(8) 1 d . U P E 2
H44A H 0.071506 0.303902 0.433553 0.062 Uiso 0.383(8) 1 calc R U P E 2
C19A C 0.7084(6) 0.6392(5) -0.0596(4) 0.0494(14) Uani 0.495(6) 1 d . U P G 2
H19A H 0.762682 0.570958 -0.061944 0.059 Uiso 0.495(6) 1 calc R U P G 2
C42A C 0.2993(13) 0.1837(11) 0.3259(8) 0.080(2) Uani 0.383(8) 1 d . U P E 2
H42A H 0.379997 0.162029 0.315697 0.096 Uiso 0.383(8) 1 calc R U P E 2
C15A C 0.5828(8) 0.6502(7) -0.2092(6) 0.073(2) Uani 0.495(6) 1 d . U P G 2
H15A H 0.587440 0.605649 -0.241543 0.088 Uiso 0.495(6) 1 calc R U P G 2
C14A C 0.5034(10) 0.7529(8) -0.2084(6) 0.072(2) Uani 0.495(6) 1 d . U P G 2
H14A H 0.452686 0.778078 -0.239349 0.087 Uiso 0.495(6) 1 calc R U P G 2
C16A C 0.6543(8) 0.6152(6) -0.1619(5) 0.0613(19) Uani 0.495(6) 1 d . U P G 2
H16A H 0.709224 0.547129 -0.162923 0.074 Uiso 0.495(6) 1 calc R U P G 2
C38A C 0.0584(10) 0.7380(9) 0.6300(6) 0.064(2) Uani 0.326(9) 1 d D U P F 2
H38A H 0.085868 0.751999 0.665431 0.076 Uiso 0.326(9) 1 calc R U P F 2


_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
O2 H2A 0.8499 . ?
O2 H2B 0.8502 . ?
O2A H2AA 0.8502 . ?
O2A H2AB 0.8538 . ?
O1 H1C 0.8522 . ?
O1 H1D 0.8510 . ?
O1A H1AA 0.8496 . ?
O1A H1AB 0.8516 . ?
N11 C60 1.260(4) . ?
N11 C59 1.478(4) . ?
N1 C1 1.475(4) . ?
N1 C2 1.268(4) . ?
N10 C58 1.475(4) . ?
N10 C57 1.268(3) . ?
N5 C24 1.262(3) . ?
N5 C23 1.474(3) . ?
N3 C11 1.465(4) . ?
N3 C12 1.267(4) . ?
N2 C9 1.254(4) . ?
N2 C10 1.481(3) . ?
N12 C67 1.266(4) . ?
N12 C68 1.464(5) . ?
N6 C31 1.260(4) . ?
N6 C32 1.473(4) . ?
N9 C50 1.260(4) . ?
N9 C49 1.482(4) . ?
C7 C6 1.398(4) . ?
C7 C8 1.385(4) . ?
C7 C9 1.481(4) . ?
C33 C22 1.402(4) . ?
C33 C10 1.533(4) 2_675 ?
C33 C34 1.396(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C71 1.522(5) 2_566 ?
C22 C21 1.410(4) . ?
C22 C23 1.522(4) . ?
C71 C72 1.393(5) . ?
C71 C70 1.405(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.479(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C34 1.528(4) 2_675 ?
C60 H60 0.9500 . ?
C60 C61 1.462(5) . ?
C48 C47 1.411(5) . ?
C48 C69 1.393(6) . ?
C48 C49 1.519(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(4) . ?
C26 C25 1.392(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.391(5) . ?
C64 C63 1.365(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(4) . ?
C28 C27 1.385(5) . ?
C72 C47 1.401(5) . ?
C72 C59 1.523(4) 2_566 ?
C31 H31 0.9500 . ?
C31 C29 1.470(4) . ?
C47 C46 1.524(6) . ?
C53 H53 0.9500 . ?
C53 C52 1.372(4) . ?
C53 C54 1.383(4) . ?
C55 C57 1.467(4) . ?
C55 C56 1.398(4) . ?
C55 C54 1.392(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.380(4) . ?
C8 H8 0.9500 . ?
C8 C3 1.401(4) . ?
C46 H46C 0.9900 . ?
C46 H46D 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 N8 1.40(2) . ?
C46 N8A 1.60(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(6) . ?
C62 C61 1.397(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C36 1.524(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.402(3) . ?
C30 C25 1.387(4) . ?
C52 H52 0.9500 . ?
C52 C51 1.402(4) . ?
C3 C4 1.390(4) . ?
C3 C2 1.473(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.478(4) . ?
C57 H57 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.477(4) . ?
C56 H56 0.9500 . ?
C56 C51 1.387(4) . ?
C70 C69 1.408(5) . ?
C70 C37 1.505(6) . ?
C54 H54 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C35 1.518(4) 2_675 ?
C36 C35 1.406(4) . ?
C36 C21 1.397(4) . ?
C69 C68 1.534(5) . ?
C9 H9 0.9500 . ?
C65 C67 1.477(5) . ?
C65 C66 1.381(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C67 H67 0.9500 . ?
C5 H5 0.9500 . ?
C34 C35 1.414(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C27 H27 0.9500 . ?
C21 C20 1.599(8) . ?
C21 C20A 1.482(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 N7 1.463(7) . ?
C37 N7A 1.530(9) . ?
C2 H2 0.9500 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C63 H63 0.9500 . ?
C66 H66 0.9500 . ?
C66 C61 1.392(4) . ?
N7 C38 1.257(6) . ?
N8 C45 1.247(8) . ?
N4A C19 1.242(18) . ?
N4A C20 1.473(9) . ?
C17 C18 1.3900 . ?
C17 C16 1.3900 . ?
C17 C19 1.543(14) . ?
C18 H18 0.9500 . ?
C18 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 C18A 1.338(10) . ?
C13 C14A 1.459(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C42 C41 1.3900 . ?
C43 C44 1.3900 . ?
C43 C45 1.394(9) . ?
C43 C45A 1.796(19) . ?
C43 C44A 1.431(15) . ?
C43 C42A 1.450(15) . ?
C44 H44 0.9500 . ?
C44 C39 1.3900 . ?
C39 C40 1.3900 . ?
C39 C38 1.520(8) 2_566 ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C45 H45 0.9500 . ?
C19 H19 0.9500 . ?
C38 H38 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N8A C45A 1.246(9) . ?
N4 C20A 1.489(14) . ?
N4 C19A 1.261(13) . ?
N7A C38A 1.253(8) . ?
C41A H41A 0.9500 . ?
C41A C40A 1.358(18) . ?
C41A C42A 1.405(19) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C18A H18A 0.9500 . ?
C18A C17A 1.351(10) . ?
C17A C19A 1.395(10) . ?
C17A C16A 1.438(11) . ?
C40A H40A 0.9500 . ?
C40A C39A 1.428(17) . ?
C45A H45A 0.9500 . ?
C39A C44A 1.407(18) . ?
C39A C38A 1.437(17) 2_566 ?
C44A H44A 0.9500 . ?
C19A H19A 0.9500 . ?
C42A H42A 0.9500 . ?
C15A H15A 0.9500 . ?
C15A C14A 1.417(12) . ?
C15A C16A 1.398(12) . ?
C14A H14A 0.9500 . ?
C16A H16A 0.9500 . ?
C38A H38A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H2A O2 H2B 104.1 . . ?
H2AA O2A H2AB 103.7 . . ?
H1C O1 H1D 103.8 . . ?
H1AA O1A H1AB 104.0 . . ?
C60 N11 C59 116.4(3) . . ?
C2 N1 C1 117.9(2) . . ?
C57 N10 C58 117.4(2) . . ?
C24 N5 C23 118.8(2) . . ?
C12 N3 C11 120.4(3) . . ?
C9 N2 C10 118.6(2) . . ?
C67 N12 C68 119.7(3) . . ?
C31 N6 C32 117.3(2) . . ?
C50 N9 C49 119.0(3) . . ?
C6 C7 C9 120.7(3) . . ?
C8 C7 C6 119.5(2) . . ?
C8 C7 C9 119.7(2) . . ?
C22 C33 C10 120.1(3) . 2_675 ?
C34 C33 C22 120.1(2) . . ?
C34 C33 C10 119.7(3) . 2_675 ?
N10 C58 H58A 109.8 . . ?
N10 C58 H58B 109.8 . . ?
N10 C58 C71 109.6(2) . 2_566 ?
H58A C58 H58B 108.2 . . ?
C71 C58 H58A 109.8 2_566 . ?
C71 C58 H58B 109.8 2_566 . ?
C33 C22 C21 119.9(3) . . ?
C33 C22 C23 119.1(2) . . ?
C21 C22 C23 121.0(3) . . ?
C72 C71 C58 120.4(3) . 2_566 ?
C72 C71 C70 119.9(3) . . ?
C70 C71 C58 119.6(3) . 2_566 ?
N5 C24 H24 119.1 . . ?
N5 C24 C25 121.9(3) . . ?
C25 C24 H24 119.1 . . ?
N3 C11 H11A 107.2 . . ?
N3 C11 H11B 107.2 . . ?
N3 C11 C34 120.3(2) . 2_675 ?
H11A C11 H11B 106.9 . . ?
C34 C11 H11A 107.2 2_675 . ?
C34 C11 H11B 107.2 2_675 . ?
N11 C60 H60 118.6 . . ?
N11 C60 C61 122.8(3) . . ?
C61 C60 H60 118.6 . . ?
C47 C48 C49 121.3(4) . . ?
C69 C48 C47 119.5(3) . . ?
C69 C48 C49 119.2(4) . . ?
C27 C26 H26 120.1 . . ?
C27 C26 C25 119.9(3) . . ?
C25 C26 H26 120.1 . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.2(4) . . ?
C29 C28 H28 119.6 . . ?
C29 C28 C27 120.9(3) . . ?
C27 C28 H28 119.6 . . ?
C71 C72 C47 120.9(3) . . ?
C71 C72 C59 118.8(3) . 2_566 ?
C47 C72 C59 120.1(3) . 2_566 ?
N6 C31 H31 118.0 . . ?
N6 C31 C29 124.0(2) . . ?
C29 C31 H31 118.0 . . ?
C48 C47 C46 119.5(4) . . ?
C72 C47 C48 119.4(4) . . ?
C72 C47 C46 121.0(3) . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(3) . . ?
C54 C53 H53 119.8 . . ?
C56 C55 C57 123.0(2) . . ?
C54 C55 C57 118.1(2) . . ?
C54 C55 C56 118.9(2) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C3 121.0(3) . . ?
C3 C8 H8 119.5 . . ?
C47 C46 H46C 105.9 . . ?
C47 C46 H46D 105.9 . . ?
C47 C46 H46A 107.3 . . ?
C47 C46 H46B 107.3 . . ?
C47 C46 N8A 125.8(6) . . ?
H46C C46 H46D 106.2 . . ?
H46A C46 H46B 106.9 . . ?
N8 C46 C47 120.0(5) . . ?
N8 C46 H46A 107.3 . . ?
N8 C46 H46B 107.3 . . ?
N8A C46 H46C 105.9 . . ?
N8A C46 H46D 105.9 . . ?
C63 C62 H62 120.1 . . ?
C63 C62 C61 119.7(4) . . ?
C61 C62 H62 120.1 . . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
N1 C1 C36 110.3(2) . . ?
H1A C1 H1B 108.1 . . ?
C36 C1 H1A 109.6 . . ?
C36 C1 H1B 109.6 . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C25 C30 C29 120.5(2) . . ?
C53 C52 H52 119.9 . . ?
C53 C52 C51 120.2(3) . . ?
C51 C52 H52 119.9 . . ?
C8 C3 C2 122.3(3) . . ?
C4 C3 C8 118.6(3) . . ?
C4 C3 C2 119.0(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.7 . . ?
C28 C29 C31 119.0(2) . . ?
C28 C29 C30 118.8(3) . . ?
C30 C29 C31 122.2(2) . . ?
N3 C12 H12 118.1 . . ?
N3 C12 C13 123.8(3) . . ?
C13 C12 H12 118.1 . . ?
N10 C57 C55 122.9(2) . . ?
N10 C57 H57 118.6 . . ?
C55 C57 H57 118.6 . . ?
N9 C50 H50 119.2 . . ?
N9 C50 C51 121.7(3) . . ?
C51 C50 H50 119.2 . . ?
C55 C56 H56 119.6 . . ?
C51 C56 C55 120.7(2) . . ?
C51 C56 H56 119.6 . . ?
C71 C70 C69 119.1(4) . . ?
C71 C70 C37 119.0(3) . . ?
C69 C70 C37 121.9(3) . . ?
C53 C54 C55 120.6(3) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
N6 C32 H32A 109.7 . . ?
N6 C32 H32B 109.7 . . ?
N6 C32 C35 109.7(2) . 2_675 ?
H32A C32 H32B 108.2 . . ?
C35 C32 H32A 109.7 2_675 . ?
C35 C32 H32B 109.7 2_675 . ?
C35 C36 C1 119.7(3) . . ?
C21 C36 C1 120.0(3) . . ?
C21 C36 C35 120.2(3) . . ?
C48 C69 C70 121.0(3) . . ?
C48 C69 C68 120.7(3) . . ?
C70 C69 C68 118.2(4) . . ?
N2 C9 C7 122.4(3) . . ?
N2 C9 H9 118.8 . . ?
C7 C9 H9 118.8 . . ?
C64 C65 C67 121.2(3) . . ?
C66 C65 C64 119.1(3) . . ?
C66 C65 C67 119.7(3) . . ?
N2 C10 C33 116.1(2) . 2_675 ?
N2 C10 H10A 108.3 . . ?
N2 C10 H10B 108.3 . . ?
C33 C10 H10A 108.3 2_675 . ?
C33 C10 H10B 108.3 2_675 . ?
H10A C10 H10B 107.4 . . ?
N12 C67 C65 122.7(3) . . ?
N12 C67 H67 118.6 . . ?
C65 C67 H67 118.6 . . ?
C52 C51 C50 120.9(3) . . ?
C56 C51 C52 119.2(3) . . ?
C56 C51 C50 119.9(3) . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C33 C34 C11 120.4(3) . 2_675 ?
C33 C34 C35 120.1(3) . . ?
C35 C34 C11 119.4(3) . 2_675 ?
N11 C59 C72 109.1(2) . 2_566 ?
N11 C59 H59A 109.9 . . ?
N11 C59 H59B 109.9 . . ?
C72 C59 H59A 109.9 2_566 . ?
C72 C59 H59B 109.9 2_566 . ?
H59A C59 H59B 108.3 . . ?
C36 C35 C32 120.6(3) . 2_675 ?
C36 C35 C34 119.5(3) . . ?
C34 C35 C32 119.8(3) . 2_675 ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C22 C21 C20 118.0(4) . . ?
C22 C21 C20A 120.0(4) . . ?
C36 C21 C22 120.0(3) . . ?
C36 C21 C20 121.3(3) . . ?
C36 C21 C20A 117.9(4) . . ?
C70 C37 H37A 105.3 . . ?
C70 C37 H37B 105.3 . . ?
C70 C37 H37C 112.1 . . ?
C70 C37 H37D 112.1 . . ?
C70 C37 N7A 98.2(6) . . ?
H37A C37 H37B 106.0 . . ?
H37C C37 H37D 109.8 . . ?
N7 C37 C70 127.9(3) . . ?
N7 C37 H37A 105.3 . . ?
N7 C37 H37B 105.3 . . ?
N7A C37 H37C 112.1 . . ?
N7A C37 H37D 112.1 . . ?
N1 C2 C3 122.4(3) . . ?
N1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
N12 C68 C69 118.0(3) . . ?
N12 C68 H68A 107.8 . . ?
N12 C68 H68B 107.8 . . ?
C69 C68 H68A 107.8 . . ?
C69 C68 H68B 107.8 . . ?
H68A C68 H68B 107.1 . . ?
C26 C25 C24 120.8(3) . . ?
C30 C25 C24 119.4(2) . . ?
C30 C25 C26 119.7(2) . . ?
N9 C49 C48 116.6(3) . . ?
N9 C49 H49A 108.1 . . ?
N9 C49 H49B 108.1 . . ?
C48 C49 H49A 108.1 . . ?
C48 C49 H49B 108.1 . . ?
H49A C49 H49B 107.3 . . ?
N5 C23 C22 117.0(2) . . ?
N5 C23 H23A 108.0 . . ?
N5 C23 H23B 108.0 . . ?
C22 C23 H23A 108.0 . . ?
C22 C23 H23B 108.0 . . ?
H23A C23 H23B 107.3 . . ?
C64 C63 C62 120.9(4) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C65 C66 H66 119.3 . . ?
C65 C66 C61 121.5(3) . . ?
C61 C66 H66 119.3 . . ?
C62 C61 C60 118.5(3) . . ?
C66 C61 C60 122.9(3) . . ?
C66 C61 C62 118.5(3) . . ?
C38 N7 C37 109.9(5) . . ?
C45 N8 C46 126.2(14) . . ?
C19 N4A C20 118.6(9) . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C19 123.4(8) . . ?
C16 C17 C19 116.1(8) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 C17 120.0 . . ?
C13 C18 H18 120.0 . . ?
C18 C13 C12 111.8(3) . . ?
C14 C13 C12 128.2(3) . . ?
C14 C13 C18 120.0 . . ?
C18A C13 C12 128.8(5) . . ?
C18A C13 C14A 119.1(7) . . ?
C14A C13 C12 112.1(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 C45 124.8(5) . . ?
C44 C43 C45 114.5(5) . . ?
C44A C43 C45A 125.4(8) . . ?
C44A C43 C42A 111.6(9) . . ?
C42A C43 C45A 122.4(8) . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C39 120.0 . . ?
C39 C44 H44 120.0 . . ?
C44 C39 C38 117.9(4) . 2_566 ?
C40 C39 C44 120.0 . . ?
C40 C39 C38 122.0(4) . 2_566 ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
N8 C45 C43 132.5(13) . . ?
N8 C45 H45 113.7 . . ?
C43 C45 H45 113.7 . . ?
N4A C19 C17 126.7(13) . . ?
N4A C19 H19 116.7 . . ?
C17 C19 H19 116.7 . . ?
N7 C38 C39 118.8(6) . 2_566 ?
N7 C38 H38 120.6 . . ?
C39 C38 H38 120.6 2_566 . ?
C21 C20 H20A 108.2 . . ?
C21 C20 H20B 108.2 . . ?
N4A C20 C21 116.5(5) . . ?
N4A C20 H20A 108.2 . . ?
N4A C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
C45A N8A C46 92(2) . . ?
C19A N4 C20A 115.0(11) . . ?
C38A N7A C37 124.7(11) . . ?
C40A C41A H41A 119.3 . . ?
C40A C41A C42A 121.4(13) . . ?
C42A C41A H41A 119.3 . . ?
C21 C20A N4 111.7(7) . . ?
C21 C20A H20C 109.3 . . ?
C21 C20A H20D 109.3 . . ?
N4 C20A H20C 109.3 . . ?
N4 C20A H20D 109.3 . . ?
H20C C20A H20D 107.9 . . ?
C13 C18A H18A 117.6 . . ?
C13 C18A C17A 124.8(9) . . ?
C17A C18A H18A 117.6 . . ?
C18A C17A C19A 122.8(8) . . ?
C18A C17A C16A 117.8(7) . . ?
C19A C17A C16A 119.3(7) . . ?
C41A C40A H40A 120.5 . . ?
C41A C40A C39A 119.1(12) . . ?
C39A C40A H40A 120.5 . . ?
C43 C45A H45A 131.7 . . ?
N8A C45A C43 97(2) . . ?
N8A C45A H45A 131.7 . . ?
C40A C39A C38A 120.2(12) . 2_566 ?
C44A C39A C40A 118.8(11) . . ?
C44A C39A C38A 121.0(12) . 2_566 ?
C43 C44A H44A 117.4 . . ?
C39A C44A C43 125.2(11) . . ?
C39A C44A H44A 117.4 . . ?
N4 C19A C17A 122.4(9) . . ?
N4 C19A H19A 118.8 . . ?
C17A C19A H19A 118.8 . . ?
C43 C42A H42A 118.1 . . ?
C41A C42A C43 123.9(13) . . ?
C41A C42A H42A 118.1 . . ?
C14A C15A H15A 120.4 . . ?
C16A C15A H15A 120.4 . . ?
C16A C15A C14A 119.1(9) . . ?
C13 C14A H14A 120.8 . . ?
C15A C14A C13 118.3(10) . . ?
C15A C14A H14A 120.8 . . ?
C17A C16A H16A 119.6 . . ?
C15A C16A C17A 120.7(7) . . ?
C15A C16A H16A 119.6 . . ?
N7A C38A H38A 113.0 . . ?
C39A C38A H38A 113.0 2_566 . ?

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
N11 C60 C61 C62 -178.0(3) . . . . ?
N11 C60 C61 C66 1.0(5) . . . . ?
N1 C1 C36 C35 95.0(3) . . . . ?
N1 C1 C36 C21 -82.0(3) . . . . ?
N5 C24 C25 C26 -15.2(4) . . . . ?
N5 C24 C25 C30 167.5(3) . . . . ?
N3 C12 C13 C18 177.8(3) . . . . ?
N3 C12 C13 C14 -4.9(5) . . . . ?
N3 C12 C13 C18A 177.6(6) . . . . ?
N3 C12 C13 C14A -4.2(7) . . . . ?
N6 C31 C29 C28 174.0(3) . . . . ?
N6 C31 C29 C30 -5.5(5) . . . . ?
N9 C50 C51 C52 -9.3(5) . . . . ?
N9 C50 C51 C56 168.8(4) . . . . ?
C7 C6 C5 C4 0.3(5) . . . . ?
C7 C8 C3 C4 0.3(4) . . . . ?
C7 C8 C3 C2 -178.0(3) . . . . ?
C33 C22 C21 C36 1.3(4) . . . . ?
C33 C22 C21 C20 -169.7(4) . . . . ?
C33 C22 C21 C20A 164.4(4) . . . . ?
C33 C22 C23 N5 -69.0(3) . . . . ?
C33 C34 C35 C32 -172.2(2) . . . 2_675 ?
C33 C34 C35 C36 4.1(4) . . . . ?
C58 N10 C57 C55 179.1(3) . . . . ?
C58 C71 C72 C47 177.5(3) 2_566 . . . ?
C58 C71 C72 C59 1.8(4) 2_566 . . 2_566 ?
C58 C71 C70 C69 -174.9(2) 2_566 . . . ?
C58 C71 C70 C37 5.1(4) 2_566 . . . ?
C22 C33 C34 C11 171.2(2) . . . 2_675 ?
C22 C33 C34 C35 -5.0(4) . . . . ?
C22 C21 C20 N4A -89.0(6) . . . . ?
C22 C21 C20A N4 -80.4(8) . . . . ?
C71 C72 C47 C48 -3.2(4) . . . . ?
C71 C72 C47 C46 174.4(3) . . . . ?
C71 C70 C69 C48 -2.1(4) . . . . ?
C71 C70 C69 C68 179.2(3) . . . . ?
C71 C70 C37 N7 -63.9(5) . . . . ?
C71 C70 C37 N7A -78.8(5) . . . . ?
C24 N5 C23 C22 -27.0(4) . . . . ?
C11 N3 C12 C13 175.3(3) . . . . ?
C11 C34 C35 C32 11.5(4) 2_675 . . 2_675 ?
C11 C34 C35 C36 -172.1(2) 2_675 . . . ?
C60 N11 C59 C72 -138.8(3) . . . 2_566 ?
C48 C47 C46 N8 -75.8(10) . . . . ?
C48 C47 C46 N8A -81.5(16) . . . . ?
C48 C69 C68 N12 119.8(4) . . . . ?
C64 C65 C67 N12 -16.2(5) . . . . ?
C64 C65 C66 C61 0.2(5) . . . . ?
C72 C71 C70 C69 1.9(4) . . . . ?
C72 C71 C70 C37 -178.1(3) . . . . ?
C72 C47 C46 N8 106.5(10) . . . . ?
C72 C47 C46 N8A 100.9(16) . . . . ?
C31 N6 C32 C35 -132.2(3) . . . 2_675 ?
C47 C48 C69 C70 -0.4(4) . . . . ?
C47 C48 C69 C68 178.3(3) . . . . ?
C47 C48 C49 N9 116.6(4) . . . . ?
C47 C46 N8 C45 -28(2) . . . . ?
C47 C46 N8A C45A -11(3) . . . . ?
C53 C52 C51 C50 178.1(3) . . . . ?
C53 C52 C51 C56 0.0(5) . . . . ?
C55 C56 C51 C52 0.3(4) . . . . ?
C55 C56 C51 C50 -177.8(3) . . . . ?
C6 C7 C8 C3 0.5(4) . . . . ?
C6 C7 C9 N2 7.1(4) . . . . ?
C8 C7 C6 C5 -0.8(5) . . . . ?
C8 C7 C9 N2 -174.8(3) . . . . ?
C8 C3 C4 C5 -0.8(5) . . . . ?
C8 C3 C2 N1 2.5(4) . . . . ?
C46 N8 C45 C43 -174.9(9) . . . . ?
C46 N8A C45A C43 -179.1(12) . . . . ?
C1 N1 C2 C3 178.7(3) . . . . ?
C1 C36 C35 C32 -1.3(4) . . . 2_675 ?
C1 C36 C35 C34 -177.6(2) . . . . ?
C1 C36 C21 C22 174.9(2) . . . . ?
C1 C36 C21 C20 -14.4(5) . . . . ?
C1 C36 C21 C20A 11.4(5) . . . . ?
C52 C53 C54 C55 0.5(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C3 C2 N1 -175.7(3) . . . . ?
C29 C28 C27 C26 -0.8(6) . . . . ?
C29 C30 C25 C24 179.7(3) . . . . ?
C29 C30 C25 C26 2.3(4) . . . . ?
C12 N3 C11 C34 13.2(4) . . . 2_675 ?
C12 C13 C14 C15 -177.0(3) . . . . ?
C12 C13 C18A C17A 178.6(5) . . . . ?
C12 C13 C14A C15A 179.0(7) . . . . ?
C57 N10 C58 C71 -135.7(3) . . . 2_566 ?
C57 C55 C56 C51 -179.6(3) . . . . ?
C57 C55 C54 C53 179.2(3) . . . . ?
C50 N9 C49 C48 -34.7(6) . . . . ?
C56 C55 C57 N10 -6.8(5) . . . . ?
C56 C55 C54 C53 -0.2(5) . . . . ?
C70 C71 C72 C47 0.8(4) . . . . ?
C70 C71 C72 C59 -175.0(3) . . . 2_566 ?
C70 C69 C68 N12 -61.5(4) . . . . ?
C70 C37 N7 C38 -18.9(7) . . . . ?
C70 C37 N7A C38A 141.1(12) . . . . ?
C54 C53 C52 C51 -0.4(5) . . . . ?
C54 C55 C57 N10 173.8(3) . . . . ?
C54 C55 C56 C51 -0.2(4) . . . . ?
C32 N6 C31 C29 -178.8(3) . . . . ?
C36 C21 C20 N4A 100.2(6) . . . . ?
C36 C21 C20A N4 83.1(8) . . . . ?
C69 C48 C47 C72 3.1(4) . . . . ?
C69 C48 C47 C46 -174.6(3) . . . . ?
C69 C48 C49 N9 -64.5(5) . . . . ?
C69 C70 C37 N7 116.1(4) . . . . ?
C69 C70 C37 N7A 101.2(5) . . . . ?
C9 N2 C10 C33 40.7(4) . . . 2_675 ?
C9 C7 C6 C5 177.4(3) . . . . ?
C9 C7 C8 C3 -177.7(3) . . . . ?
C65 C64 C63 C62 0.0(7) . . . . ?
C65 C66 C61 C60 -180.0(3) . . . . ?
C65 C66 C61 C62 -1.0(5) . . . . ?
C10 N2 C9 C7 178.8(3) . . . . ?
C10 C33 C22 C21 180.0(2) 2_675 . . . ?
C10 C33 C22 C23 1.3(3) 2_675 . . . ?
C10 C33 C34 C11 -6.5(4) 2_675 . . 2_675 ?
C10 C33 C34 C35 177.3(2) 2_675 . . . ?
C67 N12 C68 C69 -27.5(6) . . . . ?
C67 C65 C66 C61 179.9(3) . . . . ?
C34 C33 C22 C21 2.3(4) . . . . ?
C34 C33 C22 C23 -176.4(2) . . . . ?
C59 N11 C60 C61 -178.1(3) . . . . ?
C59 C72 C47 C48 172.5(3) 2_566 . . . ?
C59 C72 C47 C46 -9.9(4) 2_566 . . . ?
C35 C36 C21 C22 -2.2(4) . . . . ?
C35 C36 C21 C20 168.5(4) . . . . ?
C35 C36 C21 C20A -165.6(4) . . . . ?
C27 C26 C25 C24 -179.6(3) . . . . ?
C27 C26 C25 C30 -2.3(5) . . . . ?
C27 C28 C29 C31 -178.7(3) . . . . ?
C27 C28 C29 C30 0.8(5) . . . . ?
C21 C22 C23 N5 112.3(3) . . . . ?
C21 C36 C35 C32 175.7(2) . . . 2_675 ?
C21 C36 C35 C34 -0.5(4) . . . . ?
C37 C70 C69 C48 177.9(3) . . . . ?
C37 C70 C69 C68 -0.8(4) . . . . ?
C37 N7 C38 C39 -175.9(15) . . . 2_566 ?
C37 N7A C38A C39A 179.5(11) . . . 2_566 ?
C2 N1 C1 C36 131.7(3) . . . . ?
C2 C3 C4 C5 177.5(3) . . . . ?
C68 N12 C67 C65 179.5(3) . . . . ?
C25 C26 C27 C28 1.5(6) . . . . ?
C25 C30 C29 C28 -1.6(4) . . . . ?
C25 C30 C29 C31 177.9(3) . . . . ?
C49 N9 C50 C51 -175.4(4) . . . . ?
C49 C48 C47 C72 -178.1(3) . . . . ?
C49 C48 C47 C46 4.3(5) . . . . ?
C49 C48 C69 C70 -179.3(3) . . . . ?
C49 C48 C69 C68 -0.6(4) . . . . ?
C23 N5 C24 C25 178.5(2) . . . . ?
C23 C22 C21 C36 180.0(2) . . . . ?
C23 C22 C21 C20 9.0(5) . . . . ?
C23 C22 C21 C20A -16.9(5) . . . . ?
C63 C64 C65 C67 -179.4(4) . . . . ?
C63 C64 C65 C66 0.3(6) . . . . ?
C63 C62 C61 C60 -179.7(4) . . . . ?
C63 C62 C61 C66 1.3(6) . . . . ?
C66 C65 C67 N12 164.1(3) . . . . ?
C61 C62 C63 C64 -0.8(7) . . . . ?
C17 C18 C13 C12 177.5(3) . . . . ?
C17 C18 C13 C14 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C18 C17 C19 N4A 172.9(11) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C18A C17A C19A -173.3(8) . . . . ?
C13 C18A C17A C16A 2.7(12) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C16 C17 C19 N4A 0(2) . . . . ?
C42 C43 C44 C39 0.0 . . . . ?
C42 C43 C45 N8 9(2) . . . . ?
C43 C42 C41 C40 0.0 . . . . ?
C43 C44 C39 C40 0.0 . . . . ?
C43 C44 C39 C38 177.9(5) . . . 2_566 ?
C44 C43 C45 N8 178.5(16) . . . . ?
C44 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C41 C42 C43 C45 169.3(6) . . . . ?
C45 C43 C44 C39 -170.4(6) . . . . ?
C19 N4A C20 C21 -10.3(12) . . . . ?
C19 C17 C18 C13 -172.2(10) . . . . ?
C19 C17 C16 C15 172.8(9) . . . . ?
C38 C39 C40 C41 -177.8(5) 2_566 . . . ?
C20 N4A C19 C17 -174.3(11) . . . . ?
C41A C40A C39A C44A 2.1(18) . . . . ?
C41A C40A C39A C38A -177.5(12) . . . 2_566 ?
C20A N4 C19A C17A 172.7(8) . . . . ?
C18A C13 C14A C15A -2.6(12) . . . . ?
C18A C17A C19A N4 3.6(14) . . . . ?
C18A C17A C16A C15A -3.8(13) . . . . ?
C40A C41A C42A C43 -2(2) . . . . ?
C40A C39A C44A C43 -1.4(17) . . . . ?
C45A C43 C44A C39A 170.4(11) . . . . ?
C45A C43 C42A C41A -169.1(13) . . . . ?
C44A C43 C45A N8A 164(2) . . . . ?
C44A C43 C42A C41A 2.3(17) . . . . ?
C19A N4 C20A C21 166.1(10) . . . . ?
C19A C17A C16A C15A 172.3(9) . . . . ?
C42A C43 C45A N8A -26(2) . . . . ?
C42A C43 C44A C39A -0.7(14) . . . . ?
C42A C41A C40A C39A -1(2) . . . . ?
C14A C13 C18A C17A 0.5(12) . . . . ?
C14A C15A C16A C17A 1.7(15) . . . . ?
C16A C17A C19A N4 -172.2(11) . . . . ?
C16A C15A C14A C13 1.4(14) . . . . ?
C38A C39A C44A C43 178.2(11) 2_566 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_superphane-2H2O     
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PROBLEM: D-H Bond Without Acceptor  O2A      --H2AA     .     Please Check 
RESPONSE: The water hydrogen atoms were disordered and can be only 
partially determined based on the diffraction.
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