# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_p4p_para_new
_database_code_depnum_ccdc_archive 'CCDC 1995776'
loop_
_audit_author_name
_audit_author_address
'Oksana Danylyuk'
;Institute of Physical Chemistry of the Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2020-04-08 deposited with the CCDC.	2020-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H24 N4, 2(C8 H4 O4), 17(H2 O)'
_chemical_formula_sum            'C40 H66 N4 O25'
_chemical_formula_weight         1002.96

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.9214(4)
_cell_length_b                   10.9343(3)
_cell_length_c                   20.6594(6)
_cell_angle_alpha                98.174(2)
_cell_angle_beta                 90.822(2)
_cell_angle_gamma                102.662(2)
_cell_volume                     2380.00(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      4.153
_cell_measurement_theta_max      69.9990

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    1.003
_shelx_estimated_absorpt_T_min   0.609
_shelx_estimated_absorpt_T_max   0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7598
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.29
_diffrn_reflns_number            16095
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_av_R_equivalents  0.0128
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.163
_diffrn_reflns_theta_max         69.986
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8835
_reflns_number_gt                8246
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+1.7875P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8835
_refine_ls_number_parameters     738
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C12 C 0.21597(14) 0.00753(15) 0.12436(8) 0.0179(3) Uani 1 1 d . . . . .
H12A H 0.1563 0.0639 0.1247 0.022 Uiso 1 1 calc R U . . .
H12B H 0.1954 -0.0453 0.1596 0.022 Uiso 1 1 calc R U . . .
C27 C -0.26084(15) 0.02595(16) 0.63855(8) 0.0212(3) Uani 1 1 d . . . . .
H27A H -0.3250 0.0772 0.6378 0.025 Uiso 1 1 calc R U . . .
H27B H -0.2708 -0.0168 0.6779 0.025 Uiso 1 1 calc R U . . .
O1W O 0.94105(12) 0.88506(12) 0.14799(7) 0.0284(3) Uani 1 1 d D . . . .
H1W1 H 0.899(2) 0.840(2) 0.1152(10) 0.043 Uiso 1 1 d D U . . .
H2W1 H 0.964(2) 0.834(2) 0.1708(11) 0.043 Uiso 1 1 d D U . . .
O2W O 0.96723(12) 0.73037(12) -0.18864(6) 0.0245(3) Uani 1 1 d . . . . .
H1W2 H 0.957(2) 0.653(2) -0.2042(12) 0.037 Uiso 1 1 d . U . . .
H2W2 H 0.939(2) 0.734(2) -0.1485(13) 0.037 Uiso 1 1 d . U . . .
O3W O 0.64933(12) 0.51749(12) 0.05550(6) 0.0251(3) Uani 1 1 d . . . . .
H1W3 H 0.580(2) 0.540(2) 0.0685(12) 0.038 Uiso 1 1 d . U . . .
H2W3 H 0.710(2) 0.587(2) 0.0547(11) 0.038 Uiso 1 1 d . U . . .
O4W O 0.42966(12) 0.70469(12) 0.30161(6) 0.0238(3) Uani 1 1 d . . . . .
H1W4 H 0.422(2) 0.626(2) 0.2904(11) 0.036 Uiso 1 1 d . U . . .
H2W4 H 0.417(2) 0.713(2) 0.3437(13) 0.036 Uiso 1 1 d . U . . .
O5W O 0.46713(13) 0.90180(13) 0.65007(8) 0.0327(3) Uani 1 1 d . . . . .
H1W5 H 0.489(2) 0.851(3) 0.6739(13) 0.049 Uiso 1 1 d . U . . .
H2W5 H 0.433(3) 0.856(3) 0.6142(14) 0.049 Uiso 1 1 d . U . . .
O6W O 0.19167(12) 0.15091(12) 0.25837(6) 0.0234(3) Uani 1 1 d . . . . .
H1W6 H 0.267(2) 0.201(2) 0.2656(11) 0.035 Uiso 1 1 d . U . . .
H2W6 H 0.152(2) 0.192(2) 0.2414(12) 0.035 Uiso 1 1 d . U . . .
O7W O 1.27899(12) 0.80653(12) 0.21881(7) 0.0279(3) Uani 1 1 d . . . . .
H1W7 H 1.315(2) 0.767(2) 0.2409(13) 0.042 Uiso 1 1 d . U . . .
H2W7 H 1.199(3) 0.769(2) 0.2211(12) 0.042 Uiso 1 1 d . U . . .
O8W O -0.36444(12) -0.09446(13) 0.29893(7) 0.0275(3) Uani 1 1 d . . . . .
H1W8 H -0.425(2) -0.156(2) 0.2902(12) 0.041 Uiso 1 1 d . U . . .
H2W8 H -0.401(2) -0.029(2) 0.3153(12) 0.041 Uiso 1 1 d . U . . .
O9W O 0.27628(12) 0.49726(13) 0.16216(6) 0.0274(3) Uani 1 1 d . . . . .
H1W9 H 0.222(2) 0.530(2) 0.1819(12) 0.041 Uiso 1 1 d . U . . .
H2W9 H 0.318(2) 0.472(2) 0.1946(12) 0.041 Uiso 1 1 d . U . . .
O10W O 0.81995(13) 0.04157(13) 0.22839(7) 0.0305(3) Uani 1 1 d . . . . .
H110 H 0.761(2) -0.011(2) 0.2446(12) 0.046 Uiso 1 1 d . U . . .
H210 H 0.863(2) -0.008(2) 0.2015(13) 0.046 Uiso 1 1 d . U . . .
O11W O 0.57319(12) 0.40736(13) -0.07347(7) 0.0308(3) Uani 1 1 d . . . . .
H111 H 0.628(2) 0.433(2) -0.1065(13) 0.046 Uiso 1 1 d . U . . .
H211 H 0.612(2) 0.454(2) -0.0314(13) 0.046 Uiso 1 1 d . U . . .
O12W O -0.04542(14) 0.21449(14) 0.33471(7) 0.0343(3) Uani 1 1 d . . . . .
H112 H -0.080(3) 0.168(3) 0.2937(14) 0.051 Uiso 1 1 d . U . . .
H212 H 0.026(3) 0.273(3) 0.3263(13) 0.051 Uiso 1 1 d . U . . .
O13W O 1.16523(13) 0.43183(13) 0.34049(7) 0.0309(3) Uani 1 1 d . . . . .
H113 H 1.232(3) 0.420(2) 0.3233(13) 0.046 Uiso 1 1 d . U . . .
H213 H 1.133(2) 0.476(2) 0.3129(13) 0.046 Uiso 1 1 d . U . . .
O14W O 0.5000 0.0000 0.0000 0.1005(13) Uani 1 2 d S . P . .
O15W O 0.58907(19) 0.83081(18) 0.06127(13) 0.0697(6) Uani 1 1 d . . . . .
H115 H 0.657(4) 0.808(4) 0.049(2) 0.104 Uiso 1 1 d . U . . .
H215 H 0.528(4) 0.752(4) 0.0685(19) 0.104 Uiso 1 1 d . U . . .
O16W O 0.1484(3) 0.5276(3) 0.54593(16) 0.0432(9) Uani 0.523(4) 1 d . . P A 1
O18W O -0.1090(3) -0.4957(3) 0.52127(16) 0.0362(9) Uani 0.477(4) 1 d . . P A 2
O17W O 0.0000 0.0000 0.5000 0.160(2) Uani 1 2 d S . P . .
O2X O 0.44685(11) 0.26640(11) 0.28411(6) 0.0230(3) Uani 1 1 d . . . . .
O1X O 0.39268(10) 0.44548(11) 0.26999(6) 0.0216(2) Uani 1 1 d . . . . .
O3X O 1.02191(11) 0.71296(11) 0.21546(6) 0.0233(3) Uani 1 1 d . . . . .
O4X O 1.07417(11) 0.53813(11) 0.23890(6) 0.0239(3) Uani 1 1 d . . . . .
C2X C 0.60864(15) 0.43956(15) 0.26415(7) 0.0172(3) Uani 1 1 d . . . . .
C4X C 0.82985(15) 0.44449(15) 0.27765(8) 0.0189(3) Uani 1 1 d . . . . .
H4X H 0.8952 0.4107 0.2939 0.023 Uiso 1 1 calc R U . . .
C8X C 0.99551(15) 0.60487(15) 0.23214(8) 0.0191(3) Uani 1 1 d . . . . .
C6X C 0.76298(15) 0.59947(15) 0.22192(8) 0.0189(3) Uani 1 1 d . . . . .
H6X H 0.7824 0.6715 0.1999 0.023 Uiso 1 1 calc R U . . .
C5X C 0.85965(15) 0.54898(15) 0.24438(7) 0.0173(3) Uani 1 1 d . . . . .
C7X C 0.63850(15) 0.54493(15) 0.23159(8) 0.0187(3) Uani 1 1 d . . . . .
H7X H 0.5733 0.5796 0.2159 0.022 Uiso 1 1 calc R U . . .
C1X C 0.47309(15) 0.37869(15) 0.27353(7) 0.0176(3) Uani 1 1 d . . . . .
C3X C 0.70577(15) 0.38982(15) 0.28710(8) 0.0188(3) Uani 1 1 d . . . . .
H3X H 0.6865 0.3181 0.3093 0.023 Uiso 1 1 calc R U . . .
O2Y O 0.81134(11) 0.73854(11) 0.03599(6) 0.0221(3) Uani 1 1 d . . . . .
O1Y O 0.89318(11) 0.76168(11) -0.06090(6) 0.0215(2) Uani 1 1 d . . . . .
C2Y C 0.94017(14) 0.59943(14) -0.00586(8) 0.0170(3) Uani 1 1 d . . . . .
C3Y C 0.96012(15) 0.56514(15) 0.05546(8) 0.0185(3) Uani 1 1 d . . . . .
H3Y H 0.9329 0.6094 0.0935 0.022 Uiso 1 1 calc R U . . .
C4Y C 0.98047(15) 0.53332(15) -0.06115(8) 0.0185(3) Uani 1 1 d . . . . .
H4Y H 0.9673 0.5557 -0.1031 0.022 Uiso 1 1 calc R U . . .
C1Y C 0.87719(14) 0.70773(14) -0.01145(8) 0.0173(3) Uani 1 1 d . . . . .
O1Z O 0.38834(12) 0.75023(11) 0.42971(6) 0.0254(3) Uani 1 1 d . . . . .
C3Z C 0.47509(16) 0.52560(16) 0.43793(8) 0.0207(3) Uani 1 1 d . . . . .
H3Z H 0.4582 0.5425 0.3952 0.025 Uiso 1 1 calc R U . . .
O2Z O 0.3283(4) 0.7532(4) 0.5323(2) 0.0203(9) Uani 0.468(7) 1 d . . P B 1
O20W O -0.1265(5) 0.1295(6) 0.4432(2) 0.081(2) Uani 0.468(7) 1 d . . P B 1
O2ZA O 0.3771(5) 0.7891(5) 0.5364(2) 0.0320(10) Uani 0.532(7) 1 d . . P B 2
O19W O 0.1204(3) 0.7533(4) 0.53765(14) 0.0620(17) Uani 0.532(7) 1 d . . P B 2
C2Z C 0.44804(15) 0.60407(15) 0.49235(8) 0.0181(3) Uani 1 1 d . . . . .
C1Z C 0.39261(16) 0.71671(16) 0.48458(8) 0.0219(3) Uani 1 1 d . . . . .
C4Z C 0.52661(16) 0.42275(16) 0.44547(8) 0.0224(3) Uani 1 1 d . . . . .
H4Z H 0.5448 0.3701 0.4078 0.027 Uiso 1 1 calc R U . . .
N4 N -0.26322(13) -0.22430(13) 0.46124(7) 0.0220(3) Uani 1 1 d . . . . .
C18 C -0.10780(15) -0.23654(15) 0.37926(7) 0.0186(3) Uani 1 1 d . . . . .
N3 N 0.13182(13) -0.10818(13) 0.36091(7) 0.0213(3) Uani 1 1 d . . . . .
C22 C -0.31265(15) -0.12074(16) 0.46150(8) 0.0219(3) Uani 1 1 d . . . . .
H22 H -0.3426 -0.1017 0.4215 0.026 Uiso 1 1 calc R U . . .
C23 C -0.31967(15) -0.04308(16) 0.51921(8) 0.0217(3) Uani 1 1 d . . . . .
H23 H -0.3552 0.0288 0.5192 0.026 Uiso 1 1 calc R U . . .
C16 C 0.03209(16) -0.06843(16) 0.33810(8) 0.0231(3) Uani 1 1 d . . . . .
H16 H 0.0457 0.0033 0.3158 0.028 Uiso 1 1 calc R U . . .
C24 C -0.27465(14) -0.07027(15) 0.57743(8) 0.0169(3) Uani 1 1 d . . . . .
C21 C -0.23815(16) -0.29633(16) 0.39761(8) 0.0238(4) Uani 1 1 d . . . . .
H21A H -0.3008 -0.2926 0.3633 0.029 Uiso 1 1 calc R U . . .
H21B H -0.2438 -0.3863 0.4021 0.029 Uiso 1 1 calc R U . . .
C20 C 0.11428(17) -0.21520(16) 0.38892(8) 0.0241(4) Uani 1 1 d . . . . .
H20 H 0.1847 -0.2451 0.4022 0.029 Uiso 1 1 calc R U . . .
C25 C -0.23207(16) -0.18046(16) 0.57680(9) 0.0239(4) Uani 1 1 d . . . . .
H25 H -0.2069 -0.2036 0.6167 0.029 Uiso 1 1 calc R U . . .
C17 C -0.08827(16) -0.13168(17) 0.34723(8) 0.0232(3) Uani 1 1 d . . . . .
H17 H -0.1579 -0.1034 0.3316 0.028 Uiso 1 1 calc R U . . .
C26 C -0.22612(16) -0.25674(16) 0.51847(9) 0.0239(4) Uani 1 1 d . . . . .
H26 H -0.1961 -0.3321 0.5181 0.029 Uiso 1 1 calc R U . . .
C19 C -0.00538(17) -0.28038(16) 0.39812(9) 0.0252(4) Uani 1 1 d . . . . .
H19 H -0.0177 -0.3557 0.4175 0.030 Uiso 1 1 calc R U . . .
N2 N 0.34815(13) 0.08409(13) 0.13447(6) 0.0184(3) Uani 1 1 d . . . . .
N1 N 0.76830(12) 0.20503(13) 0.06303(7) 0.0190(3) Uani 1 1 d . . . . .
C9 C 0.59680(14) 0.20629(14) 0.13606(7) 0.0153(3) Uani 1 1 d . . . . .
C11 C 0.43731(16) 0.03444(15) 0.16093(8) 0.0198(3) Uani 1 1 d . . . . .
H11 H 0.4134 -0.0422 0.1788 0.024 Uiso 1 1 calc R U . . .
C7 C 0.37952(16) 0.19758(15) 0.11233(8) 0.0196(3) Uani 1 1 d . . . . .
H7 H 0.3159 0.2340 0.0964 0.024 Uiso 1 1 calc R U . . .
C1 C 0.74458(15) 0.25368(15) 0.00839(8) 0.0201(3) Uani 1 1 d . . . . .
H1 H 0.7196 0.3323 0.0125 0.024 Uiso 1 1 calc R U . . .
C3 C 0.79216(13) 0.07521(14) -0.05872(7) 0.0146(3) Uani 1 1 d . . . . .
C5 C 0.81252(15) 0.09745(15) 0.05817(8) 0.0196(3) Uani 1 1 d . . . . .
H5 H 0.8348 0.0674 0.0966 0.024 Uiso 1 1 calc R U . . .
C4 C 0.82501(15) 0.03186(15) -0.00252(8) 0.0196(3) Uani 1 1 d . . . . .
H4 H 0.8562 -0.0432 -0.0059 0.024 Uiso 1 1 calc R U . . .
C10 C 0.56221(16) 0.09468(15) 0.16195(8) 0.0197(3) Uani 1 1 d . . . . .
H10 H 0.6244 0.0596 0.1804 0.024 Uiso 1 1 calc R U . . .
C6 C 0.73392(15) 0.26332(15) 0.12821(8) 0.0194(3) Uani 1 1 d . . . . .
H6A H 0.7477 0.3564 0.1303 0.023 Uiso 1 1 calc R U . . .
H6B H 0.7863 0.2452 0.1636 0.023 Uiso 1 1 calc R U . . .
C8 C 0.50366(16) 0.25954(15) 0.11301(8) 0.0201(3) Uani 1 1 d . . . . .
H8 H 0.5257 0.3390 0.0976 0.024 Uiso 1 1 calc R U . . .
C2 C 0.75638(15) 0.19010(15) -0.05276(8) 0.0198(3) Uani 1 1 d . . . . .
H2 H 0.7401 0.2248 -0.0908 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C12 N2 1.497(2) . ?
C12 C3 1.509(2) 2_655 ?
C27 N3 1.495(2) 2_556 ?
C27 C24 1.507(2) . ?
O2X C1X 1.250(2) . ?
O1X C1X 1.267(2) . ?
O3X C8X 1.252(2) . ?
O4X C8X 1.261(2) . ?
C2X C7X 1.396(2) . ?
C2X C3X 1.399(2) . ?
C2X C1X 1.512(2) . ?
C4X C3X 1.385(2) . ?
C4X C5X 1.397(2) . ?
C8X C5X 1.515(2) . ?
C6X C7X 1.389(2) . ?
C6X C5X 1.396(2) . ?
O2Y C1Y 1.274(2) . ?
O1Y C1Y 1.246(2) . ?
C2Y C4Y 1.393(2) . ?
C2Y C3Y 1.399(2) . ?
C2Y C1Y 1.511(2) . ?
C3Y C4Y 1.391(2) 2_765 ?
C4Y C3Y 1.391(2) 2_765 ?
O1Z C1Z 1.243(2) . ?
C3Z C4Z 1.389(2) . ?
C3Z C2Z 1.391(2) . ?
O2Z C1Z 1.286(5) . ?
O2ZA C1Z 1.274(5) . ?
C2Z C4Z 1.395(2) 2_666 ?
C2Z C1Z 1.513(2) . ?
C4Z C2Z 1.395(2) 2_666 ?
N4 C22 1.356(2) . ?
N4 C26 1.362(2) . ?
N4 C21 1.495(2) . ?
C18 C19 1.381(2) . ?
C18 C17 1.382(2) . ?
C18 C21 1.509(2) . ?
N3 C20 1.356(2) . ?
N3 C16 1.360(2) . ?
N3 C27 1.495(2) 2_556 ?
C22 C23 1.375(2) . ?
C23 C24 1.388(2) . ?
C16 C17 1.374(2) . ?
C24 C25 1.382(2) . ?
C20 C19 1.375(3) . ?
C25 C26 1.376(3) . ?
N2 C11 1.357(2) . ?
N2 C7 1.359(2) . ?
N1 C5 1.358(2) . ?
N1 C1 1.359(2) . ?
N1 C6 1.495(2) . ?
C9 C10 1.381(2) . ?
C9 C8 1.388(2) . ?
C9 C6 1.511(2) . ?
C11 C10 1.377(2) . ?
C7 C8 1.375(2) . ?
C1 C2 1.375(2) . ?
C3 C2 1.385(2) . ?
C3 C4 1.386(2) . ?
C3 C12 1.509(2) 2_655 ?
C5 C4 1.377(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C12 C3 106.70(12) . 2_655 ?
N3 C27 C24 106.22(12) 2_556 . ?
C7X C2X C3X 119.12(14) . . ?
C7X C2X C1X 120.44(14) . . ?
C3X C2X C1X 120.43(14) . . ?
C3X C4X C5X 120.47(15) . . ?
O3X C8X O4X 124.52(15) . . ?
O3X C8X C5X 118.14(14) . . ?
O4X C8X C5X 117.33(14) . . ?
C7X C6X C5X 120.31(15) . . ?
C6X C5X C4X 119.23(15) . . ?
C6X C5X C8X 120.81(14) . . ?
C4X C5X C8X 119.95(14) . . ?
C6X C7X C2X 120.44(15) . . ?
O2X C1X O1X 123.97(15) . . ?
O2X C1X C2X 118.58(14) . . ?
O1X C1X C2X 117.45(14) . . ?
C4X C3X C2X 120.41(15) . . ?
C4Y C2Y C3Y 119.00(15) . . ?
C4Y C2Y C1Y 120.88(14) . . ?
C3Y C2Y C1Y 120.11(14) . . ?
C4Y C3Y C2Y 120.49(15) 2_765 . ?
C3Y C4Y C2Y 120.50(15) 2_765 . ?
O1Y C1Y O2Y 124.27(14) . . ?
O1Y C1Y C2Y 118.97(14) . . ?
O2Y C1Y C2Y 116.76(14) . . ?
C4Z C3Z C2Z 120.56(15) . . ?
C3Z C2Z C4Z 118.68(15) . 2_666 ?
C3Z C2Z C1Z 120.90(14) . . ?
C4Z C2Z C1Z 120.43(15) 2_666 . ?
O1Z C1Z O2ZA 121.3(2) . . ?
O1Z C1Z O2Z 123.2(3) . . ?
O1Z C1Z C2Z 119.27(15) . . ?
O2ZA C1Z C2Z 117.7(2) . . ?
O2Z C1Z C2Z 115.7(3) . . ?
C3Z C4Z C2Z 120.76(16) . 2_666 ?
C22 N4 C26 120.49(15) . . ?
C22 N4 C21 119.74(14) . . ?
C26 N4 C21 119.52(14) . . ?
C19 C18 C17 119.04(16) . . ?
C19 C18 C21 120.47(15) . . ?
C17 C18 C21 120.35(15) . . ?
C20 N3 C16 120.67(15) . . ?
C20 N3 C27 119.56(14) . 2_556 ?
C16 N3 C27 119.45(14) . 2_556 ?
N4 C22 C23 120.45(15) . . ?
C22 C23 C24 119.69(15) . . ?
N3 C16 C17 120.16(16) . . ?
C25 C24 C23 118.98(15) . . ?
C25 C24 C27 120.97(15) . . ?
C23 C24 C27 119.77(14) . . ?
N4 C21 C18 107.76(13) . . ?
N3 C20 C19 119.96(16) . . ?
C26 C25 C24 120.09(16) . . ?
C16 C17 C18 119.82(16) . . ?
N4 C26 C25 120.03(15) . . ?
C20 C19 C18 120.09(16) . . ?
C11 N2 C7 120.72(14) . . ?
C11 N2 C12 119.34(13) . . ?
C7 N2 C12 119.73(13) . . ?
C5 N1 C1 120.42(14) . . ?
C5 N1 C6 119.71(13) . . ?
C1 N1 C6 119.61(13) . . ?
C10 C9 C8 118.92(14) . . ?
C10 C9 C6 120.18(14) . . ?
C8 C9 C6 120.72(14) . . ?
N2 C11 C10 120.31(14) . . ?
N2 C7 C8 119.83(15) . . ?
N1 C1 C2 120.55(15) . . ?
C2 C3 C4 118.81(14) . . ?
C2 C3 C12 120.84(14) . 2_655 ?
C4 C3 C12 120.10(14) . 2_655 ?
N1 C5 C4 120.01(15) . . ?
C5 C4 C3 120.13(14) . . ?
C11 C10 C9 119.80(15) . . ?
N1 C6 C9 107.40(12) . . ?
C7 C8 C9 120.17(14) . . ?
C1 C2 C3 119.72(15) . . ?

_refine_diff_density_max         0.722
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.051

_shelxl_version_number           2013-3

