#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:46:37 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290078 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/26/7132669.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7132669
loop_
_publ_author_name
'Shayan, Mohsen'
'Abdollahi, Maryam F.'
'Lawrence, Mason Chester'
'Guinand, Etienne C.'
'Goulet, Maxime'
'George, Tanner'
'Masuda, Jason D.'
'Katz, Michael J.'
'Laventure, Audrey'
'Werner-Zwanziger, Ulrike'
'Chitnis, Saurabh S.'
_publ_section_title
;
 Rigid PN cages as 3-dimensional building blocks for crystalline or
 amorphous networked materials.
;
_journal_issue                   19
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2629
_journal_page_last               2632
_journal_paper_doi               10.1039/d3cc05804b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C38 H46 N10 O8 P4'
_chemical_formula_sum            'C38 H46 N10 O8 P4'
_chemical_formula_weight         894.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2gwm44
_audit_creation_date             2023-06-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-24 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                96.0190(10)
_cell_angle_beta                 99.7040(10)
_cell_angle_gamma                95.5610(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9127(3)
_cell_length_b                   12.0311(4)
_cell_length_c                   17.7893(7)
_cell_measurement_reflns_used    9147
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      31.44
_cell_measurement_theta_min      2.58
_cell_volume                     2065.42(12)
_computing_cell_refinement       'SAINT V8.40A (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc., 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.00
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            142913
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.508
_diffrn_reflns_theta_min         1.952
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1335 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.9016.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         13734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0564
_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)+(0.0719P)²+1.8354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10840
_reflns_number_total             13734
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05804b2.cif
_cod_data_source_block           mo_2023_06_22_jdm_sc_mf4_1_10__a
_cod_depositor_comments
'Adding full bibliography for 7132669--7132673.cif.'
_cod_database_code               7132669
_shelx_shelxl_version_number     2019/1
_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.
;
_shelx_estimated_absorpt_t_max   0.976
_shelx_estimated_absorpt_t_min   0.907
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14),
 C18(H18), C19(H19), C21(H21), C22(H22), C26(H26), C27(H27), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.78024(4) 0.46746(4) 0.82816(3) 0.01937(9) Uani 1 1 d . . . . .
P2 P 0.73452(5) 0.62731(4) 0.71752(3) 0.02147(10) Uani 1 1 d . . . . .
P3 P 0.55896(5) 0.41372(4) 0.69429(3) 0.02139(10) Uani 1 1 d . . . . .
P4 P 0.53747(5) 0.58400(4) 0.81765(3) 0.01968(9) Uani 1 1 d . . . . .
O1 O 1.3456(2) 0.11539(17) 1.00330(10) 0.0473(5) Uani 1 1 d . . . . .
O2 O 1.37689(17) 0.12558(15) 0.88238(10) 0.0370(3) Uani 1 1 d . . . . .
O3 O 1.0139(2) 0.67378(15) 0.35959(10) 0.0440(4) Uani 1 1 d . . . . .
O4 O 1.07934(17) 0.85588(13) 0.40307(9) 0.0323(3) Uani 1 1 d . . . . .
O5 O 0.46324(18) -0.00685(15) 0.32603(10) 0.0425(4) Uani 1 1 d . . . . .
O6 O 0.68865(16) 0.03115(14) 0.37477(9) 0.0348(3) Uani 1 1 d . . . . .
O7 O 0.01577(19) 0.98629(15) 0.78018(10) 0.0404(4) Uani 1 1 d . . . . .
O8 O -0.02604(16) 0.94727(13) 0.89521(10) 0.0338(3) Uani 1 1 d . . . . .
N1 N 0.88205(18) 0.42456(15) 0.88823(10) 0.0284(3) Uani 1 1 d . . . . .
N2 N 0.8046(2) 0.72184(14) 0.68181(10) 0.0302(3) Uani 1 1 d . . . . .
N3 N 0.46677(17) 0.32369(14) 0.63540(10) 0.0274(3) Uani 1 1 d . . . . .
N4 N 0.44421(17) 0.63288(14) 0.86946(10) 0.0262(3) Uani 1 1 d . . . . .
N5 N 0.84157(15) 0.56544(13) 0.77861(9) 0.0211(3) Uani 1 1 d . . . . .
N6 N 0.63858(17) 0.52049(13) 0.65796(8) 0.0230(3) Uani 1 1 d . . . . .
N7 N 0.68545(15) 0.37157(12) 0.75686(9) 0.0205(3) Uani 1 1 d . . . . .
N8 N 0.66403(15) 0.52953(12) 0.87192(8) 0.0202(3) Uani 1 1 d . . . . .
N9 N 0.62236(16) 0.67483(12) 0.77051(9) 0.0206(3) Uani 1 1 d . . . . .
N10 N 0.46037(15) 0.47775(13) 0.74951(9) 0.0227(3) Uani 1 1 d . . . . .
C1 C 0.98739(19) 0.35732(15) 0.89729(11) 0.0239(3) Uani 1 1 d . . . . .
C2 C 1.0468(2) 0.31125(17) 0.83659(11) 0.0283(4) Uani 1 1 d . . . . .
H2 H 1.013391 0.325124 0.785572 0.034 Uiso 1 1 calc R U . . .
C3 C 1.1541(2) 0.24560(17) 0.85042(11) 0.0286(4) Uani 1 1 d . . . . .
H3 H 1.194545 0.216428 0.808906 0.034 Uiso 1 1 calc R U . . .
C4 C 1.2029(2) 0.22203(16) 0.92460(11) 0.0256(3) Uani 1 1 d . . . . .
C5 C 1.1429(2) 0.26685(18) 0.98500(11) 0.0307(4) Uani 1 1 d . . . . .
H5 H 1.174276 0.250732 1.035730 0.037 Uiso 1 1 calc R U . . .
C6 C 1.0383(2) 0.33435(17) 0.97169(11) 0.0285(4) Uani 1 1 d . . . . .
H6 H 1.000444 0.365637 1.013636 0.034 Uiso 1 1 calc R U . . .
C7 C 1.3137(2) 0.14989(18) 0.94233(12) 0.0299(4) Uani 1 1 d . . . . .
C8 C 1.4832(3) 0.0516(2) 0.89576(15) 0.0405(5) Uani 1 1 d . . . . .
H8A H 1.523213 0.038239 0.849331 0.061 Uiso 1 1 calc R U . . .
H8B H 1.442904 -0.020146 0.908429 0.061 Uiso 1 1 calc R U . . .
H8C H 1.555341 0.086800 0.938554 0.061 Uiso 1 1 calc R U . . .
C9 C 0.8661(2) 0.72436(16) 0.61775(11) 0.0274(4) Uani 1 1 d . . . . .
C10 C 0.9299(2) 0.82776(16) 0.60442(11) 0.0272(4) Uani 1 1 d . . . . .
H10 H 0.936931 0.891715 0.641641 0.033 Uiso 1 1 calc R U . . .
C11 C 0.9828(2) 0.83836(17) 0.53815(11) 0.0276(4) Uani 1 1 d . . . . .
H11 H 1.025394 0.909348 0.530281 0.033 Uiso 1 1 calc R U . . .
C12 C 0.9741(2) 0.74530(17) 0.48243(11) 0.0272(4) Uani 1 1 d . . . . .
C13 C 0.9178(2) 0.64078(18) 0.49731(13) 0.0345(4) Uani 1 1 d . . . . .
H13 H 0.914769 0.576299 0.461066 0.041 Uiso 1 1 calc R U . . .
C14 C 0.8663(3) 0.62968(17) 0.56403(13) 0.0359(5) Uani 1 1 d . . . . .
H14 H 0.830602 0.557447 0.573737 0.043 Uiso 1 1 calc R U . . .
C15 C 1.0224(2) 0.75225(17) 0.40901(11) 0.0282(4) Uani 1 1 d . . . . .
C16 C 1.1387(3) 0.8668(2) 0.33505(13) 0.0370(5) Uani 1 1 d . . . . .
H16A H 1.064990 0.866435 0.290734 0.056 Uiso 1 1 calc R U . . .
H16B H 1.191771 0.803606 0.325938 0.056 Uiso 1 1 calc R U . . .
H16C H 1.199759 0.937654 0.342326 0.056 Uiso 1 1 calc R U . . .
C17 C 0.49477(19) 0.26141(15) 0.57034(10) 0.0237(3) Uani 1 1 d . . . . .
C18 C 0.6239(2) 0.26683(17) 0.54773(12) 0.0297(4) Uani 1 1 d . . . . .
H18 H 0.698218 0.318094 0.576411 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6443(2) 0.19809(17) 0.48391(12) 0.0296(4) Uani 1 1 d . . . . .
H19 H 0.733011 0.201392 0.470208 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5363(2) 0.12442(16) 0.43976(11) 0.0272(4) Uani 1 1 d . . . . .
C21 C 0.4069(2) 0.12313(18) 0.45978(12) 0.0321(4) Uani 1 1 d . . . . .
H21 H 0.331408 0.075516 0.428884 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3858(2) 0.19002(17) 0.52398(12) 0.0292(4) Uani 1 1 d . . . . .
H22 H 0.296363 0.187390 0.536702 0.035 Uiso 1 1 calc R U . . .
C23 C 0.5556(2) 0.04399(17) 0.37467(12) 0.0306(4) Uani 1 1 d . . . . .
C24 C 0.7146(3) -0.0554(2) 0.31833(14) 0.0395(5) Uani 1 1 d . . . . .
H24A H 0.675724 -0.039331 0.266760 0.059 Uiso 1 1 calc R U . . .
H24B H 0.671636 -0.128531 0.327281 0.059 Uiso 1 1 calc R U . . .
H24C H 0.814255 -0.057233 0.322595 0.059 Uiso 1 1 calc R U . . .
C25 C 0.34425(19) 0.70534(15) 0.85791(11) 0.0236(3) Uani 1 1 d . . . . .
C26 C 0.2768(2) 0.73510(17) 0.91923(12) 0.0290(4) Uani 1 1 d . . . . .
H26 H 0.300009 0.704545 0.966209 0.035 Uiso 1 1 calc R U . . .
C27 C 0.1772(2) 0.80825(17) 0.91219(12) 0.0295(4) Uani 1 1 d . . . . .
H27 H 0.132719 0.827225 0.954291 0.035 Uiso 1 1 calc R U . . .
C28 C 0.14173(19) 0.85414(15) 0.84417(11) 0.0253(3) Uani 1 1 d . . . . .
C29 C 0.2069(2) 0.82483(16) 0.78272(11) 0.0261(3) Uani 1 1 d . . . . .
H29 H 0.182893 0.855513 0.735857 0.031 Uiso 1 1 calc R U . . .
C30 C 0.3066(2) 0.75129(16) 0.78920(11) 0.0261(3) Uani 1 1 d . . . . .
H30 H 0.349817 0.731852 0.746651 0.031 Uiso 1 1 calc R U . . .
C31 C 0.0389(2) 0.93562(16) 0.83516(12) 0.0269(4) Uani 1 1 d . . . . .
C32 C -0.1243(2) 1.02780(18) 0.89199(16) 0.0375(5) Uani 1 1 d . . . . .
H32A H -0.181402 1.018083 0.840598 0.056 Uiso 1 1 calc R U . . .
H32B H -0.075326 1.104104 0.902911 0.056 Uiso 1 1 calc R U . . .
H32C H -0.183030 1.016116 0.930254 0.056 Uiso 1 1 calc R U . . .
C33 C 0.9836(2) 0.55969(17) 0.76358(13) 0.0298(4) Uani 1 1 d . . . . .
H33A H 1.044143 0.547312 0.810769 0.045 Uiso 1 1 calc R U . . .
H33B H 1.017271 0.630565 0.746722 0.045 Uiso 1 1 calc R U . . .
H33C H 0.983323 0.497416 0.723333 0.045 Uiso 1 1 calc R U . . .
C34 C 0.5398(3) 0.5636(2) 0.59673(12) 0.0367(5) Uani 1 1 d . . . . .
H34A H 0.485489 0.499814 0.562543 0.055 Uiso 1 1 calc R U . . .
H34B H 0.591797 0.610238 0.566895 0.055 Uiso 1 1 calc R U . . .
H34C H 0.478019 0.608756 0.620918 0.055 Uiso 1 1 calc R U . . .
C35 C 0.6420(2) 0.26166(16) 0.78329(13) 0.0308(4) Uani 1 1 d . . . . .
H35A H 0.721513 0.235746 0.814296 0.046 Uiso 1 1 calc R U . . .
H35B H 0.605731 0.205740 0.738513 0.046 Uiso 1 1 calc R U . . .
H35C H 0.570212 0.271593 0.814335 0.046 Uiso 1 1 calc R U . . .
C36 C 0.6360(2) 0.49069(19) 0.94483(12) 0.0321(4) Uani 1 1 d . . . . .
H36A H 0.570774 0.421923 0.933370 0.048 Uiso 1 1 calc R U . . .
H36B H 0.596394 0.549346 0.973654 0.048 Uiso 1 1 calc R U . . .
H36C H 0.722217 0.475159 0.975620 0.048 Uiso 1 1 calc R U . . .
C37 C 0.6627(2) 0.79127(16) 0.81089(12) 0.0283(4) Uani 1 1 d . . . . .
H37A H 0.602639 0.806537 0.848317 0.042 Uiso 1 1 calc R U . . .
H37B H 0.653285 0.845342 0.773317 0.042 Uiso 1 1 calc R U . . .
H37C H 0.758612 0.798500 0.837572 0.042 Uiso 1 1 calc R U . . .
C38 C 0.3081(2) 0.4603(2) 0.72965(18) 0.0466(6) Uani 1 1 d . . . . .
H38A H 0.269296 0.465990 0.776878 0.070 Uiso 1 1 calc R U . . .
H38B H 0.278430 0.385585 0.700761 0.070 Uiso 1 1 calc R U . . .
H38C H 0.275745 0.517922 0.698165 0.070 Uiso 1 1 calc R U . . .
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'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-1vnnr 2023
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 N5 117.38(9) . . ?
N1 P1 N7 117.72(9) . . ?
N1 P1 N8 108.65(9) . . ?
N5 P1 N7 102.09(8) . . ?
N5 P1 N8 104.33(7) . . ?
N8 P1 N7 105.28(8) . . ?
N2 P2 N5 114.55(9) . . ?
N2 P2 N6 117.82(9) . . ?
N2 P2 N9 111.55(9) . . ?
N5 P2 N6 104.72(8) . . ?
N5 P2 N9 103.96(8) . . ?
N9 P2 N6 102.70(8) . . ?
N3 P3 N6 115.96(9) . . ?
N3 P3 N7 117.97(9) . . ?
N3 P3 N10 108.78(9) . . ?
N7 P3 N6 104.15(8) . . ?
N10 P3 N6 103.71(8) . . ?
N10 P3 N7 104.85(8) . . ?
N4 P4 N8 108.81(8) . . ?
N4 P4 N9 117.06(8) . . ?
N4 P4 N10 115.35(9) . . ?
N8 P4 N9 103.81(8) . . ?
N8 P4 N10 105.47(8) . . ?
N9 P4 N10 105.16(8) . . ?
C7 O2 C8 114.95(18) . . ?
C15 O4 C16 115.41(17) . . ?
C23 O6 C24 115.82(18) . . ?
C31 O8 C32 115.75(18) . . ?
C1 N1 P1 142.75(15) . . ?
C9 N2 P2 133.45(15) . . ?
C17 N3 P3 130.53(14) . . ?
C25 N4 P4 132.34(14) . . ?
P2 N5 P1 120.63(9) . . ?
C33 N5 P1 116.76(13) . . ?
C33 N5 P2 117.38(13) . . ?
P2 N6 P3 119.84(9) . . ?
C34 N6 P2 110.99(13) . . ?
C34 N6 P3 110.75(14) . . ?
P3 N7 P1 119.17(8) . . ?
C35 N7 P1 113.77(12) . . ?
C35 N7 P3 112.20(12) . . ?
P4 N8 P1 118.42(9) . . ?
C36 N8 P1 118.01(12) . . ?
C36 N8 P4 117.65(12) . . ?
P2 N9 P4 119.09(9) . . ?
C37 N9 P2 114.88(12) . . ?
C37 N9 P4 115.98(12) . . ?
P3 N10 P4 118.04(9) . . ?
C38 N10 P3 121.55(14) . . ?
C38 N10 P4 119.14(14) . . ?
N1 C1 C2 123.99(17) . . ?
N1 C1 C6 117.81(17) . . ?
C6 C1 C2 118.20(17) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.65(18) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.73(18) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 118.69(17) . . ?
C3 C4 C7 123.06(18) . . ?
C5 C4 C7 118.23(17) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.71(18) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.00(18) . . ?
C5 C6 H6 119.5 . . ?
O1 C7 O2 122.59(19) . . ?
O1 C7 C4 124.8(2) . . ?
O2 C7 C4 112.65(17) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 118.15(18) . . ?
N2 C9 C14 123.99(18) . . ?
C10 C9 C14 117.84(18) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.19(18) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.55(18) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C15 123.17(18) . . ?
C13 C12 C11 118.53(18) . . ?
C13 C12 C15 118.30(18) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.96(19) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.68(19) . . ?
C13 C14 H14 119.7 . . ?
O3 C15 O4 123.10(19) . . ?
O3 C15 C12 124.41(19) . . ?
O4 C15 C12 112.48(17) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 124.50(17) . . ?
N3 C17 C22 117.55(17) . . ?
C22 C17 C18 117.95(17) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.69(18) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.79(19) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C23 122.52(18) . . ?
C21 C20 C19 118.54(18) . . ?
C21 C20 C23 118.88(18) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.16(19) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.74(19) . . ?
C21 C22 H22 119.6 . . ?
O5 C23 O6 122.32(19) . . ?
O5 C23 C20 125.0(2) . . ?
O6 C23 C20 112.68(18) . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 C26 117.80(17) . . ?
N4 C25 C30 124.25(16) . . ?
C30 C25 C26 117.96(16) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.99(18) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.58(18) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 119.09(17) . . ?
C27 C28 C31 122.25(17) . . ?
C29 C28 C31 118.64(18) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.69(18) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.68(17) . . ?
C29 C30 H30 119.7 . . ?
O7 C31 O8 123.39(18) . . ?
O7 C31 C28 124.22(19) . . ?
O8 C31 C28 112.38(17) . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 H33A 109.5 . . ?
N5 C33 H33B 109.5 . . ?
N5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 H34A 109.5 . . ?
N6 C34 H34B 109.5 . . ?
N6 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 H35A 109.5 . . ?
N7 C35 H35B 109.5 . . ?
N7 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N8 C36 H36A 109.5 . . ?
N8 C36 H36B 109.5 . . ?
N8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N9 C37 H37A 109.5 . . ?
N9 C37 H37B 109.5 . . ?
N9 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N10 C38 H38A 109.5 . . ?
N10 C38 H38B 109.5 . . ?
N10 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.5099(17) . ?
P1 N5 1.6721(16) . ?
P1 N7 1.7041(16) . ?
P1 N8 1.6845(15) . ?
P2 N2 1.5252(17) . ?
P2 N5 1.6718(16) . ?
P2 N6 1.6782(16) . ?
P2 N9 1.6779(15) . ?
P3 N3 1.5341(17) . ?
P3 N6 1.6853(16) . ?
P3 N7 1.6850(16) . ?
P3 N10 1.6807(16) . ?
P4 N4 1.5260(15) . ?
P4 N8 1.6790(15) . ?
P4 N9 1.6904(15) . ?
P4 N10 1.6914(16) . ?
O1 C7 1.205(3) . ?
O2 C7 1.345(3) . ?
O2 C8 1.449(3) . ?
O3 C15 1.207(3) . ?
O4 C15 1.340(2) . ?
O4 C16 1.444(2) . ?
O5 C23 1.214(3) . ?
O6 C23 1.342(3) . ?
O6 C24 1.442(3) . ?
O7 C31 1.207(3) . ?
O8 C31 1.339(2) . ?
O8 C32 1.437(2) . ?
N1 C1 1.380(2) . ?
N2 C9 1.382(2) . ?
N3 C17 1.394(2) . ?
N4 C25 1.386(2) . ?
N5 C33 1.484(2) . ?
N6 C34 1.507(3) . ?
N7 C35 1.498(2) . ?
N8 C36 1.484(2) . ?
N9 C37 1.491(2) . ?
N10 C38 1.480(3) . ?
C1 C2 1.405(3) . ?
C1 C6 1.401(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(3) . ?
C4 C5 1.399(3) . ?
C4 C7 1.478(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(3) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.401(3) . ?
C9 C14 1.408(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(3) . ?
C12 C13 1.395(3) . ?
C12 C15 1.473(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.403(3) . ?
C17 C22 1.398(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(3) . ?
C20 C21 1.386(3) . ?
C20 C23 1.480(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(3) . ?
C22 H22 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.405(2) . ?
C25 C30 1.402(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(3) . ?
C28 C29 1.392(3) . ?
C28 C31 1.482(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(3) . ?
C30 H30 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 N1 C1 C2 8.8(4) . . . . ?
P1 N1 C1 C6 -171.5(2) . . . . ?
P2 N2 C9 C10 -175.70(18) . . . . ?
P2 N2 C9 C14 5.7(4) . . . . ?
P3 N3 C17 C18 3.4(3) . . . . ?
P3 N3 C17 C22 -175.55(16) . . . . ?
P4 N4 C25 C26 -179.40(17) . . . . ?
P4 N4 C25 C30 0.2(3) . . . . ?
N1 P1 N5 P2 -173.66(10) . . . . ?
N1 P1 N5 C33 32.54(17) . . . . ?
N1 P1 N7 P3 173.49(10) . . . . ?
N1 P1 N7 C35 37.54(16) . . . . ?
N1 P1 N8 P4 -179.53(10) . . . . ?
N1 P1 N8 C36 -27.20(18) . . . . ?
N1 C1 C2 C3 179.1(2) . . . . ?
N1 C1 C6 C5 179.4(2) . . . . ?
N2 P2 N5 P1 174.99(10) . . . . ?
N2 P2 N5 C33 -31.37(17) . . . . ?
N2 P2 N6 P3 179.94(10) . . . . ?
N2 P2 N6 C34 -48.95(17) . . . . ?
N2 P2 N9 P4 -177.95(11) . . . . ?
N2 P2 N9 C37 -33.81(16) . . . . ?
N2 C9 C10 C11 -174.29(19) . . . . ?
N2 C9 C14 C13 173.5(2) . . . . ?
N3 P3 N6 P2 176.47(10) . . . . ?
N3 P3 N6 C34 45.26(16) . . . . ?
N3 P3 N7 P1 -174.46(10) . . . . ?
N3 P3 N7 C35 -37.88(16) . . . . ?
N3 P3 N10 P4 -178.11(10) . . . . ?
N3 P3 N10 C38 -11.1(2) . . . . ?
N3 C17 C18 C19 177.12(19) . . . . ?
N3 C17 C22 C21 -178.05(19) . . . . ?
N4 P4 N8 P1 178.80(10) . . . . ?
N4 P4 N8 C36 26.37(17) . . . . ?
N4 P4 N9 P2 175.87(10) . . . . ?
N4 P4 N9 C37 32.10(17) . . . . ?
N4 P4 N10 P3 -175.84(10) . . . . ?
N4 P4 N10 C38 16.8(2) . . . . ?
N4 C25 C26 C27 179.1(2) . . . . ?
N4 C25 C30 C29 -178.91(19) . . . . ?
N5 P1 N1 C1 -73.3(3) . . . . ?
N5 P1 N7 P3 -56.43(11) . . . . ?
N5 P1 N7 C35 167.61(13) . . . . ?
N5 P1 N8 P4 54.52(11) . . . . ?
N5 P1 N8 C36 -153.15(15) . . . . ?
N5 P2 N2 C9 86.7(2) . . . . ?
N5 P2 N6 P3 51.30(12) . . . . ?
N5 P2 N6 C34 -177.59(13) . . . . ?
N5 P2 N9 P4 -53.99(12) . . . . ?
N5 P2 N9 C37 90.15(14) . . . . ?
N6 P2 N2 C9 -37.1(3) . . . . ?
N6 P2 N5 P1 -54.43(12) . . . . ?
N6 P2 N5 C33 99.21(14) . . . . ?
N6 P2 N9 P4 54.94(12) . . . . ?
N6 P2 N9 C37 -160.92(13) . . . . ?
N6 P3 N3 C17 52.2(2) . . . . ?
N6 P3 N7 P1 55.37(11) . . . . ?
N6 P3 N7 C35 -168.04(12) . . . . ?
N6 P3 N10 P4 -54.14(12) . . . . ?
N6 P3 N10 C38 112.88(19) . . . . ?
N7 P1 N1 C1 49.3(3) . . . . ?
N7 P1 N5 P2 56.05(11) . . . . ?
N7 P1 N5 C33 -97.75(14) . . . . ?
N7 P1 N8 P4 -52.58(11) . . . . ?
N7 P1 N8 C36 99.75(16) . . . . ?
N7 P3 N3 C17 -72.3(2) . . . . ?
N7 P3 N6 P2 -52.17(12) . . . . ?
N7 P3 N6 C34 176.61(13) . . . . ?
N7 P3 N10 P4 54.83(12) . . . . ?
N7 P3 N10 C38 -138.15(19) . . . . ?
N8 P1 N1 C1 168.7(2) . . . . ?
N8 P1 N5 P2 -53.40(12) . . . . ?
N8 P1 N5 C33 152.80(14) . . . . ?
N8 P1 N7 P3 52.28(11) . . . . ?
N8 P1 N7 C35 -83.67(14) . . . . ?
N8 P4 N4 C25 165.19(18) . . . . ?
N8 P4 N9 P2 55.97(11) . . . . ?
N8 P4 N9 C37 -87.80(14) . . . . ?
N8 P4 N10 P3 -55.74(12) . . . . ?
N8 P4 N10 C38 136.92(18) . . . . ?
N9 P2 N2 C9 -155.5(2) . . . . ?
N9 P2 N5 P1 53.00(12) . . . . ?
N9 P2 N5 C33 -153.36(13) . . . . ?
N9 P2 N6 P3 -57.05(12) . . . . ?
N9 P2 N6 C34 74.06(15) . . . . ?
N9 P4 N4 C25 48.0(2) . . . . ?
N9 P4 N8 P1 -55.85(11) . . . . ?
N9 P4 N8 C36 151.72(14) . . . . ?
N9 P4 N10 P3 53.62(12) . . . . ?
N9 P4 N10 C38 -113.72(19) . . . . ?
N10 P3 N3 C17 168.53(17) . . . . ?
N10 P3 N6 P2 57.31(12) . . . . ?
N10 P3 N6 C34 -73.90(14) . . . . ?
N10 P3 N7 P1 -53.27(11) . . . . ?
N10 P3 N7 C35 83.32(14) . . . . ?
N10 P4 N4 C25 -76.6(2) . . . . ?
N10 P4 N8 P1 54.49(11) . . . . ?
N10 P4 N8 C36 -97.94(15) . . . . ?
N10 P4 N9 P2 -54.59(12) . . . . ?
N10 P4 N9 C37 161.64(13) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C2 C3 C4 C7 178.1(2) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C3 C4 C7 O1 -169.4(2) . . . . ?
C3 C4 C7 O2 10.4(3) . . . . ?
C4 C5 C6 C1 1.6(3) . . . . ?
C5 C4 C7 O1 9.3(3) . . . . ?
C5 C4 C7 O2 -170.81(19) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
C7 C4 C5 C6 -179.6(2) . . . . ?
C8 O2 C7 O1 2.0(3) . . . . ?
C8 O2 C7 C4 -177.87(19) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C9 C14 C13 -5.2(4) . . . . ?
C10 C11 C12 C13 -3.4(3) . . . . ?
C10 C11 C12 C15 176.97(19) . . . . ?
C11 C12 C13 C14 2.7(3) . . . . ?
C11 C12 C15 O3 -178.7(2) . . . . ?
C11 C12 C15 O4 2.2(3) . . . . ?
C12 C13 C14 C9 1.7(4) . . . . ?
C13 C12 C15 O3 1.7(3) . . . . ?
C13 C12 C15 O4 -177.40(19) . . . . ?
C14 C9 C10 C11 4.4(3) . . . . ?
C15 C12 C13 C14 -177.7(2) . . . . ?
C16 O4 C15 O3 -3.8(3) . . . . ?
C16 O4 C15 C12 175.34(18) . . . . ?
C17 C18 C19 C20 1.7(3) . . . . ?
C18 C17 C22 C21 2.9(3) . . . . ?
C18 C19 C20 C21 1.6(3) . . . . ?
C18 C19 C20 C23 -175.5(2) . . . . ?
C19 C20 C21 C22 -2.6(3) . . . . ?
C19 C20 C23 O5 -165.7(2) . . . . ?
C19 C20 C23 O6 14.9(3) . . . . ?
C20 C21 C22 C17 0.3(3) . . . . ?
C21 C20 C23 O5 17.2(3) . . . . ?
C21 C20 C23 O6 -162.2(2) . . . . ?
C22 C17 C18 C19 -3.9(3) . . . . ?
C23 C20 C21 C22 174.6(2) . . . . ?
C24 O6 C23 O5 -6.3(3) . . . . ?
C24 O6 C23 C20 173.12(18) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C26 C25 C30 C29 0.7(3) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C26 C27 C28 C31 -178.0(2) . . . . ?
C27 C28 C29 C30 -0.4(3) . . . . ?
C27 C28 C31 O7 171.8(2) . . . . ?
C27 C28 C31 O8 -8.0(3) . . . . ?
C28 C29 C30 C25 -0.3(3) . . . . ?
C29 C28 C31 O7 -6.7(3) . . . . ?
C29 C28 C31 O8 173.45(18) . . . . ?
C30 C25 C26 C27 -0.5(3) . . . . ?
C31 C28 C29 C30 178.23(18) . . . . ?
C32 O8 C31 O7 -1.9(3) . . . . ?
C32 O8 C31 C28 177.99(17) . . . . ?
