#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:40:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180150 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/47/7104700.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_7104700
loop_
_publ_author_name
'Kennedy, Stuart'
'Dalgarno, Scott J'
_publ_section_title
;
 Modulation of nanotube packing through the controlled self-assembly of
 tris-p-carboxylatocalix[4]arenes.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5275
_journal_page_last               5277
_journal_paper_doi               10.1039/b909456c
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety
'C35 H32 O10, 0.5(C11 H11 N), 0.5(C6 H6), 1.5(C5 H5 N)'
_chemical_formula_sum            'C51 H48 N2 O10'
_chemical_formula_weight         848.91
_chemical_name_common            'DiOEt C4 Tri Acid Py'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.829(12)
_cell_angle_beta                 95.031(10)
_cell_angle_gamma                99.029(10)
_cell_formula_units_Z            2
_cell_length_a                   11.517(4)
_cell_length_b                   12.125(4)
_cell_length_c                   15.363(5)
_cell_measurement_reflns_used    116
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.39
_cell_measurement_theta_min      2.59
_cell_volume                     2109.7(11)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Nonius X8 Apex 2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_sigmaI/netI    0.0876
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15713
_diffrn_reflns_theta_full        20.69
_diffrn_reflns_theta_max         20.69
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_correction_T_min  0.9638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         4253
_refine_ls_number_restraints     253
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1200P)²+3.7101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.2306
_reflns_number_gt                2580
_reflns_number_total             4253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909456c.txt
_cod_data_source_block           9Py
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104700
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6874(5) 1.0309(6) 0.2716(4) 0.0797(18) Uiso 1 1 d . . .
N1 N 1.0150(5) 0.6820(4) 0.5239(4) 0.0327(14) Uani 1 1 d . . .
C1 C 0.6605(6) 1.0069(6) 0.5442(5) 0.0353(18) Uani 1 1 d . . .
O2 O 0.5824(9) 0.8657(9) 0.2489(7) 0.159(4) Uiso 1 1 d . . .
H2S H 0.6301 0.8496 0.2143 0.191 Uiso 1 1 calc R . .
C2 C 0.6739(6) 1.0175(6) 0.4556(5) 0.0387(19) Uani 1 1 d . . .
H2 H 0.7163 1.0846 0.4357 0.046 Uiso 1 1 calc R . .
O3 O 0.5840(4) 0.9055(3) 0.6588(3) 0.0325(11) Uani 1 1 d . . .
H3 H 0.5449 0.8437 0.6700 0.039 Uiso 1 1 calc R . .
C3 C 0.6262(6) 0.9317(7) 0.3950(4) 0.0358(18) Uani 1 1 d . . .
O4 O 0.7754(4) 0.4649(4) 0.4550(3) 0.0377(12) Uani 1 1 d . . .
C4 C 0.5655(6) 0.8349(6) 0.4248(4) 0.0312(17) Uani 1 1 d . . .
H4 H 0.5344 0.7757 0.3842 0.037 Uiso 1 1 calc R . .
O5 O 0.8608(4) 0.4119(4) 0.5805(3) 0.0414(13) Uani 1 1 d . . .
H5S H 0.8981 0.3792 0.5462 0.050 Uiso 1 1 calc R . .
C5 C 0.5482(5) 0.8212(5) 0.5120(5) 0.0309(17) Uani 1 1 d . . .
O6 O 0.5027(4) 0.7002(3) 0.7297(3) 0.0316(11) Uani 1 1 d . . .
C6 C 0.5968(5) 0.9091(5) 0.5719(5) 0.0301(17) Uani 1 1 d . . .
O7 O 1.1053(9) 0.5406(10) 0.9451(7) 0.150(3) Uani 1 1 d U . .
C7 C 0.6354(7) 0.9456(7) 0.3035(6) 0.057(2) Uani 1 1 d . . .
O8 O 1.1999(6) 0.6874(6) 0.9821(4) 0.080(2) Uani 1 1 d U . .
H8S H 1.2452 0.6421 0.9979 0.096 Uiso 1 1 calc R . .
C8 C 0.4805(6) 0.7140(5) 0.5432(4) 0.0340(17) Uani 1 1 d . . .
H8A H 0.4374 0.6700 0.4922 0.041 Uiso 1 1 calc R . .
H8B H 0.4217 0.7321 0.5822 0.041 Uiso 1 1 calc R . .
O9 O 0.7144(4) 0.8304(4) 0.8311(3) 0.0365(12) Uani 1 1 d . . .
H9 H 0.7308 0.9004 0.8335 0.044 Uiso 1 1 calc R . .
C9 C 0.5625(5) 0.6442(5) 0.5920(4) 0.0273(16) Uani 1 1 d . . .
O10 O 0.7350(4) 1.0560(4) 0.7947(3) 0.0447(13) Uani 1 1 d . . .
C10 C 0.6317(5) 0.5838(5) 0.5460(4) 0.0286(17) Uani 1 1 d . . .
H10 H 0.6229 0.5818 0.4839 0.034 Uiso 1 1 calc R . .
C11 C 0.7137(5) 0.5261(5) 0.5896(5) 0.0284(17) Uani 1 1 d . . .
C12 C 0.7276(6) 0.5308(5) 0.6799(5) 0.0321(17) Uani 1 1 d . . .
H12 H 0.7844 0.4920 0.7093 0.039 Uiso 1 1 calc R . .
C13 C 0.6607(6) 0.5909(5) 0.7296(4) 0.0302(17) Uani 1 1 d . . .
C14 C 0.5742(5) 0.6430(5) 0.6821(4) 0.0285(17) Uani 1 1 d . . .
C15 C 0.7856(6) 0.4644(5) 0.5351(5) 0.0329(17) Uani 1 1 d . . .
C16 C 0.6811(6) 0.5983(5) 0.8275(4) 0.0319(17) Uani 1 1 d . . .
H16A H 0.6793 0.5220 0.8501 0.038 Uiso 1 1 calc R . .
H16B H 0.6160 0.6303 0.8511 0.038 Uiso 1 1 calc R . .
C17 C 0.7972(6) 0.6690(6) 0.8602(4) 0.0306(17) Uani 1 1 d . . .
C18 C 0.8953(6) 0.6201(6) 0.8897(4) 0.0380(19) Uani 1 1 d . . .
H18 H 0.8881 0.5410 0.8903 0.046 Uiso 1 1 calc R . .
C19 C 1.0039(6) 0.6852(6) 0.9182(4) 0.0316(17) Uani 1 1 d . . .
C20 C 1.0152(6) 0.7993(6) 0.9160(4) 0.0375(18) Uani 1 1 d . . .
H20 H 1.0894 0.8431 0.9345 0.045 Uiso 1 1 calc R . .
C21 C 0.9208(6) 0.8528(5) 0.8875(4) 0.0346(18) Uani 1 1 d . . .
C22 C 0.8120(6) 0.7855(6) 0.8601(4) 0.0327(17) Uani 1 1 d . . .
C23 C 1.1035(9) 0.6353(8) 0.9518(6) 0.058(2) Uani 1 1 d U . .
C24 C 0.9356(6) 0.9796(6) 0.8838(5) 0.0416(19) Uani 1 1 d . . .
H24A H 0.8705 1.0062 0.9118 0.050 Uiso 1 1 calc R . .
H24B H 1.0108 1.0124 0.9172 0.050 Uiso 1 1 calc R . .
C25 C 0.9357(6) 1.0196(5) 0.7905(5) 0.0362(18) Uani 1 1 d . . .
C26 C 1.0323(6) 1.0169(5) 0.7443(5) 0.0388(19) Uani 1 1 d . . .
H26 H 1.1020 0.9966 0.7730 0.047 Uiso 1 1 calc R . .
C27 C 1.0301(6) 1.0431(6) 0.6573(5) 0.0412(19) Uani 1 1 d . . .
H27 H 1.0983 1.0426 0.6268 0.049 Uiso 1 1 calc R . .
C28 C 0.9266(6) 1.0704(5) 0.6143(5) 0.0390(19) Uani 1 1 d . . .
H28 H 0.9240 1.0858 0.5538 0.047 Uiso 1 1 calc R . .
C29 C 0.8272(6) 1.0754(5) 0.6593(5) 0.0357(18) Uani 1 1 d . . .
C30 C 0.8335(6) 1.0531(5) 0.7477(5) 0.0382(19) Uani 1 1 d . . .
C31 C 0.7138(6) 1.1001(6) 0.6103(5) 0.047(2) Uani 1 1 d . . .
H31A H 0.7307 1.1712 0.5795 0.056 Uiso 1 1 calc R . .
H31B H 0.6558 1.1092 0.6527 0.056 Uiso 1 1 calc R . .
C32 C 0.3901(6) 0.6300(6) 0.7411(5) 0.0425(19) Uani 1 1 d . . .
H32A H 0.4033 0.5665 0.7785 0.051 Uiso 1 1 calc R . .
H32B H 0.3518 0.5997 0.6837 0.051 Uiso 1 1 calc R . .
C33 C 0.3127(6) 0.6986(6) 0.7827(5) 0.051(2) Uani 1 1 d . . .
H33A H 0.3491 0.7249 0.8409 0.077 Uiso 1 1 calc R . .
H33B H 0.2355 0.6532 0.7881 0.077 Uiso 1 1 calc R . .
H33C H 0.3025 0.7629 0.7465 0.077 Uiso 1 1 calc R . .
C34 C 0.7409(7) 1.1549(6) 0.8513(5) 0.057(2) Uani 1 1 d . . .
H34A H 0.8207 1.1725 0.8826 0.068 Uiso 1 1 calc R . .
H34B H 0.6833 1.1390 0.8954 0.068 Uiso 1 1 calc R . .
C35 C 0.7152(8) 1.2532(6) 0.8011(6) 0.071(3) Uani 1 1 d . . .
H35A H 0.7651 1.2634 0.7524 0.106 Uiso 1 1 calc R . .
H35B H 0.7315 1.3201 0.8395 0.106 Uiso 1 1 calc R . .
H35C H 0.6319 1.2411 0.7781 0.106 Uiso 1 1 calc R . .
C36 C 0.9258(6) 0.7327(5) 0.4934(5) 0.0333(18) Uani 1 1 d . . .
H36 H 0.9070 0.7321 0.4319 0.040 Uiso 1 1 calc R . .
C37 C 0.8597(6) 0.7854(5) 0.5452(5) 0.0347(18) Uani 1 1 d . . .
H37 H 0.7977 0.8213 0.5199 0.042 Uiso 1 1 calc R . .
C38 C 0.8838(6) 0.7858(5) 0.6334(5) 0.0317(17) Uani 1 1 d . . .
H38 H 0.8381 0.8211 0.6705 0.038 Uiso 1 1 calc R . .
C39 C 0.9762(6) 0.7339(5) 0.6688(5) 0.0358(18) Uani 1 1 d . . .
H39 H 0.9960 0.7339 0.7301 0.043 Uiso 1 1 calc R . .
C40 C 1.0380(6) 0.6823(6) 0.6112(5) 0.0372(18) Uani 1 1 d . . .
H40 H 1.1000 0.6451 0.6346 0.045 Uiso 1 1 calc R . .
C56 C 0.1786(15) 0.3720(16) 0.7243(14) 0.052(4) Uani 0.50 1 d PDU A 2
H56 H 0.1910 0.4132 0.6728 0.063 Uiso 0.50 1 calc PR A 2
C61 C 0.2617(17) 0.3112(16) 0.7600(15) 0.061(4) Uani 0.50 1 d PDU A 2
H61 H 0.3324 0.3108 0.7325 0.073 Uiso 0.50 1 calc PR A 2
C54 C 0.1942(14) 0.2651(17) 0.8247(14) 0.056(3) Uani 0.50 1 d PDU B 1
H54 H 0.2422 0.2123 0.8452 0.067 Uiso 0.50 1 calc PR B 1
C53 C 0.1018(13) 0.2835(13) 0.8682(13) 0.046(3) Uani 0.50 1 d PDU B 1
H53 H 0.0859 0.2429 0.9194 0.055 Uiso 0.50 1 calc PR B 1
C52 C 0.0310(14) 0.3580(11) 0.8411(12) 0.049(3) Uani 0.50 1 d PDU B 1
H52 H -0.0333 0.3690 0.8732 0.059 Uiso 0.50 1 calc PR B 1
C51 C 0.0513(15) 0.4151(13) 0.7705(12) 0.056(3) Uani 0.50 1 d PDU B 1
H51 H 0.0014 0.4673 0.7517 0.067 Uiso 0.50 1 calc PR B 1
C57 C 0.0753(15) 0.3713(12) 0.7662(12) 0.053(3) Uani 0.50 1 d PDU A 2
H57 H 0.0162 0.4122 0.7433 0.063 Uiso 0.50 1 calc PR A 2
C55 C 0.2192(16) 0.3257(16) 0.7476(14) 0.056(4) Uani 0.50 1 d PDU B 1
H55 H 0.2833 0.3158 0.7148 0.067 Uiso 0.50 1 calc PR B 1
N60 N 0.2459(14) 0.2539(15) 0.8310(13) 0.068(3) Uani 0.50 1 d PDU A 2
C59 C 0.1484(15) 0.2565(14) 0.8668(14) 0.057(4) Uani 0.50 1 d PDU A 2
H59 H 0.1388 0.2145 0.9181 0.068 Uiso 0.50 1 calc PR A 2
C58 C 0.0596(16) 0.3111(13) 0.8404(12) 0.054(4) Uani 0.50 1 d PDU A 2
H58 H -0.0091 0.3083 0.8708 0.064 Uiso 0.50 1 calc PR A 2
C65 C 0.488(2) 0.088(2) 1.0563(18) 0.084(5) Uani 0.50 1 d PDU . 1
H65 H 0.4775 0.1487 1.0933 0.101 Uiso 0.50 1 calc PR . 1
C62 C 0.441(3) 0.084(2) 1.0140(16) 0.083(4) Uani 0.50 1 d PDU . 2
H62 H 0.3945 0.1405 1.0250 0.099 Uiso 0.50 1 calc PR . 2
C66 C 0.414(2) 0.064(2) 0.9791(18) 0.085(4) Uani 0.50 1 d PDU C 1
H66 H 0.3549 0.1090 0.9661 0.101 Uiso 0.50 1 calc PR C 1
C63 C 0.440(2) 0.042(2) 0.9288(15) 0.083(4) Uani 0.50 1 d PDU D 2
H63 H 0.4036 0.0732 0.8794 0.100 Uiso 0.50 1 calc PR D 2
C67 C 0.421(2) -0.023(2) 0.9194(14) 0.078(4) Uani 0.50 1 d PDU . 1
H67 H 0.3691 -0.0382 0.8673 0.094 Uiso 0.50 1 calc PR . 1
C64 C 0.497(3) -0.0479(19) 0.9227(17) 0.080(5) Uani 0.50 1 d PDU . 2
H64 H 0.4905 -0.0862 0.8677 0.096 Uiso 0.50 1 calc PR . 2
C71 C 0.6271(13) 0.5109(11) 1.0357(8) 0.039(4) Uiso 0.50 1 d PD E -1
H71 H 0.7035 0.5315 1.0653 0.047 Uiso 0.50 1 calc PR E -1
C68 C 0.4122(17) 0.4606(14) 0.9550(9) 0.059(5) Uiso 0.50 1 d PD E -1
H68 H 0.3365 0.4373 0.9249 0.071 Uiso 0.50 1 calc PR E -1
C72 C 0.5534(13) 0.5903(13) 1.0393(8) 0.040(4) Uiso 0.50 1 d PD E -1
H72 H 0.5788 0.6600 1.0696 0.048 Uiso 0.50 1 calc PR E -1
C69 C 0.4983(15) 0.3899(14) 0.9580(9) 0.061(5) Uiso 0.50 1 d PD E -1
H69 H 0.4769 0.3191 0.9287 0.073 Uiso 0.50 1 calc PR E -1
C73 C 0.4393(14) 0.5637(13) 0.9964(9) 0.048(5) Uiso 0.50 1 d PD E -1
H73 H 0.3841 0.6143 0.9960 0.058 Uiso 0.50 1 calc PR E -1
N70 N 0.6074(13) 0.4134(12) 0.9982(8) 0.066(5) Uiso 0.50 1 d PD E -1
C50 C 0.1425(14) 0.4002(15) 0.7244(14) 0.046(4) Uani 0.50 1 d PDU B 1
H50 H 0.1547 0.4428 0.6736 0.055 Uiso 0.50 1 calc PR B 1
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'
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
C36 N1 C40 116.7(6) . . ?
C6 C1 C2 118.5(7) . . ?
C6 C1 C31 120.1(6) . . ?
C2 C1 C31 121.4(7) . . ?
C1 C2 C3 121.5(6) . . ?
C4 C3 C2 118.6(6) . . ?
C4 C3 C7 120.4(7) . . ?
C2 C3 C7 121.0(7) . . ?
C3 C4 C5 122.1(7) . . ?
C4 C5 C6 118.3(6) . . ?
C4 C5 C8 121.1(6) . . ?
C6 C5 C8 120.6(6) . . ?
C14 O6 C32 111.2(5) . . ?
O3 C6 C1 115.6(6) . . ?
O3 C6 C5 123.4(6) . . ?
C1 C6 C5 121.0(6) . . ?
O1 C7 O2 117.2(9) . . ?
O1 C7 C3 124.1(8) . . ?
O2 C7 C3 118.6(8) . . ?
C5 C8 C9 111.5(5) . . ?
C14 C9 C10 118.5(6) . . ?
C14 C9 C8 121.4(6) . . ?
C10 C9 C8 120.1(6) . . ?
C30 O10 C34 115.3(5) . . ?
C11 C10 C9 121.0(6) . . ?
C12 C11 C10 119.3(6) . . ?
C12 C11 C15 123.1(6) . . ?
C10 C11 C15 117.6(6) . . ?
C11 C12 C13 122.1(6) . . ?
C12 C13 C14 116.3(6) . . ?
C12 C13 C16 121.0(6) . . ?
C14 C13 C16 122.7(6) . . ?
C9 C14 O6 119.5(6) . . ?
C9 C14 C13 122.6(6) . . ?
O6 C14 C13 117.8(6) . . ?
O4 C15 O5 123.4(6) . . ?
O4 C15 C11 122.3(6) . . ?
O5 C15 C11 114.3(6) . . ?
C13 C16 C17 113.1(5) . . ?
C22 C17 C18 117.3(6) . . ?
C22 C17 C16 121.4(6) . . ?
C18 C17 C16 121.3(6) . . ?
C17 C18 C19 121.5(6) . . ?
C20 C19 C18 119.4(6) . . ?
C20 C19 C23 118.9(7) . . ?
C18 C19 C23 121.7(7) . . ?
C19 C20 C21 121.8(6) . . ?
C20 C21 C22 117.8(6) . . ?
C20 C21 C24 121.0(6) . . ?
C22 C21 C24 121.2(6) . . ?
O9 C22 C17 115.7(6) . . ?
O9 C22 C21 122.0(6) . . ?
C17 C22 C21 122.3(6) . . ?
O7 C23 O8 112.0(10) . . ?
O7 C23 C19 122.4(11) . . ?
O8 C23 C19 125.2(8) . . ?
C25 C24 C21 112.1(6) . . ?
C26 C25 C30 118.8(7) . . ?
C26 C25 C24 120.6(6) . . ?
C30 C25 C24 120.5(7) . . ?
C25 C26 C27 121.5(7) . . ?
C26 C27 C28 119.4(7) . . ?
C29 C28 C27 120.8(7) . . ?
C30 C29 C28 118.4(6) . . ?
C30 C29 C31 121.6(7) . . ?
C28 C29 C31 119.9(7) . . ?
C29 C30 O10 120.0(6) . . ?
C29 C30 C25 121.0(7) . . ?
O10 C30 C25 118.9(7) . . ?
C29 C31 C1 111.8(6) . . ?
O6 C32 C33 108.9(6) . . ?
O10 C34 C35 111.9(7) . . ?
N1 C36 C37 123.9(6) . . ?
C38 C37 C36 119.1(6) . . ?
C37 C38 C39 119.4(6) . . ?
C40 C39 C38 117.5(6) . . ?
N1 C40 C39 123.5(6) . . ?
C61 C56 C57 117.9(18) . . ?
N60 C61 C56 121.8(19) . . ?
C53 C54 C55 119.6(18) . . ?
C54 C53 C52 122.1(18) . . ?
C51 C52 C53 120.0(16) . . ?
C52 C51 C50 120.5(16) . . ?
C58 C57 C56 119.8(17) . . ?
C50 C55 C54 114.7(18) . . ?
C59 N60 C61 117.3(17) . . ?
N60 C59 C58 128(2) . . ?
C59 C58 C57 115.1(18) . . ?
C66 C65 C67 121(2) . 2_657 ?
C64 C62 C63 121(2) 2_657 . ?
C65 C66 C67 125(3) . . ?
C64 C63 C62 114(2) . . ?
C66 C67 C65 114(2) . 2_657 ?
C62 C64 C63 125(2) 2_657 . ?
N70 C71 C72 129.6(15) . . ?
C73 C68 C69 119.0(16) . . ?
C71 C72 C73 117.3(14) . . ?
N70 C69 C68 125.9(17) . . ?
C68 C73 C72 116.2(14) . . ?
C71 N70 C69 112.0(16) . . ?
C51 C50 C55 123.2(18) . . ?
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
O1 C7 1.241(9) . ?
N1 C36 1.333(8) . ?
N1 C40 1.343(8) . ?
C1 C6 1.387(9) . ?
C1 C2 1.389(10) . ?
C1 C31 1.524(10) . ?
O2 C7 1.311(12) . ?
C2 C3 1.397(10) . ?
O3 C6 1.356(8) . ?
C3 C4 1.374(9) . ?
C3 C7 1.429(11) . ?
O4 C15 1.227(8) . ?
C4 C5 1.380(9) . ?
O5 C15 1.311(8) . ?
C5 C6 1.411(9) . ?
C5 C8 1.514(9) . ?
O6 C14 1.401(7) . ?
O6 C32 1.461(8) . ?
O7 C23 1.155(11) . ?
O8 C23 1.236(11) . ?
C8 C9 1.521(9) . ?
O9 C22 1.368(7) . ?
C9 C14 1.380(9) . ?
C9 C10 1.393(9) . ?
O10 C30 1.402(8) . ?
O10 C34 1.461(8) . ?
C10 C11 1.392(9) . ?
C11 C12 1.382(9) . ?
C11 C15 1.498(9) . ?
C12 C13 1.404(9) . ?
C13 C14 1.417(9) . ?
C13 C16 1.501(9) . ?
C16 C17 1.512(9) . ?
C17 C22 1.396(9) . ?
C17 C18 1.401(9) . ?
C18 C19 1.401(10) . ?
C19 C20 1.371(9) . ?
C19 C23 1.439(11) . ?
C20 C21 1.393(9) . ?
C21 C22 1.411(9) . ?
C21 C24 1.522(9) . ?
C24 C25 1.519(10) . ?
C25 C26 1.375(10) . ?
C25 C30 1.416(9) . ?
C26 C27 1.376(10) . ?
C27 C28 1.400(9) . ?
C28 C29 1.398(10) . ?
C29 C30 1.387(10) . ?
C29 C31 1.523(9) . ?
C32 C33 1.487(10) . ?
C34 C35 1.483(10) . ?
C36 C37 1.366(9) . ?
C37 C38 1.358(9) . ?
C38 C39 1.395(9) . ?
C39 C40 1.384(9) . ?
C56 C61 1.380(17) . ?
C56 C57 1.401(17) . ?
C61 N60 1.312(16) . ?
C54 C53 1.350(17) . ?
C54 C55 1.431(17) . ?
C53 C52 1.356(16) . ?
C52 C51 1.314(16) . ?
C51 C50 1.351(16) . ?
C57 C58 1.372(17) . ?
C55 C50 1.389(17) . ?
N60 C59 1.297(17) . ?
C59 C58 1.340(17) . ?
C65 C66 1.399(18) . ?
C65 C67 1.44(3) 2_657 ?
C62 C64 1.28(3) 2_657 ?
C62 C63 1.398(18) . ?
C66 C67 1.403(19) . ?
C63 C64 1.363(19) . ?
C67 C65 1.44(3) 2_657 ?
C64 C62 1.28(3) 2_657 ?
C71 N70 1.287(15) . ?
C71 C72 1.383(17) . ?
C68 C73 1.373(16) . ?
C68 C69 1.406(18) . ?
C72 C73 1.404(16) . ?
C69 N70 1.338(16) . ?
