#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:09:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180378 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/47/7204721.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_7204721
loop_
_publ_author_name
'Nakamura, A.'
'Sato, T.'
'Kuroda, R.'
_publ_section_title
;
 Novel layered structures of the crystals based on
 C-methylcalix[4]resorcinarene formed at high temperatureElectronic
 supplementary information (ESI) available: Structures of compounds 8,
 9, 10 and 12 (4 figures). See
 http://www.rsc.org/suppdata/ce/b3/b307471d/
;
_journal_issue                   56
_journal_name_full               CrystEngComm
_journal_page_first              318
_journal_paper_doi               10.1039/b307471d
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C65 H64 N4 O8'
_chemical_formula_weight         1029.20
_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                94.1590(10)
_cell_angle_beta                 92.5290(10)
_cell_angle_gamma                100.7580(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7903(8)
_cell_length_b                   14.9265(10)
_cell_length_c                   15.6196(11)
_cell_measurement_reflns_used    16647
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      1.39
_cell_volume                     2688.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      116(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16647
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         11743
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0453P)²+1.1749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                8533
_reflns_number_total             11743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307471d.txt
_cod_data_source_block           nakamura10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204721
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
C1 C 0.9793(2) 0.22196(15) 0.53640(15) 0.0247(5) Uani 1 1 d . . .
H1 H 0.9970 0.1637 0.5345 0.030 Uiso 1 1 calc R . .
C2 C 0.8753(2) 0.23157(15) 0.49671(15) 0.0244(5) Uani 1 1 d . . .
C3 C 0.8519(2) 0.32033(16) 0.49944(16) 0.0257(5) Uani 1 1 d . . .
C4 C 0.9296(2) 0.39392(16) 0.53931(16) 0.0272(5) Uani 1 1 d . . .
H4 H 0.9130 0.4524 0.5393 0.033 Uiso 1 1 calc R . .
C5 C 1.0313(2) 0.38136(16) 0.57903(16) 0.0258(5) Uani 1 1 d . . .
C6 C 1.0590(2) 0.29364(15) 0.57884(15) 0.0235(5) Uani 1 1 d . . .
C7 C 1.1695(2) 0.27910(16) 0.62558(16) 0.0265(5) Uani 1 1 d . . .
H7 H 1.2276 0.3346 0.6215 0.032 Uiso 1 1 calc R . .
C8 C 1.2183(3) 0.19925(18) 0.58373(17) 0.0360(7) Uani 1 1 d . . .
H8A H 1.2878 0.1935 0.6156 0.054 Uiso 1 1 calc R . .
H8B H 1.2355 0.2107 0.5256 0.054 Uiso 1 1 calc R . .
H8C H 1.1623 0.1436 0.5839 0.054 Uiso 1 1 calc R . .
O9 O 0.75122(15) 0.33262(11) 0.45835(12) 0.0315(4) Uani 1 1 d . . .
H9 H 0.7305 0.3775 0.4815 0.047 Uiso 1 1 calc R . .
O10 O 1.10980(15) 0.45436(11) 0.61844(12) 0.0301(4) Uani 1 1 d . . .
H10 H 1.0757 0.4949 0.6351 0.045 Uiso 1 1 calc R . .
C11 C 1.1065(2) 0.18695(16) 0.75280(15) 0.0269(5) Uani 1 1 d . . .
H11 H 1.0838 0.1362 0.7135 0.032 Uiso 1 1 calc R . .
C12 C 1.1530(2) 0.27001(16) 0.72119(16) 0.0263(5) Uani 1 1 d . . .
C13 C 1.1860(2) 0.34548(16) 0.78160(17) 0.0297(6) Uani 1 1 d . . .
C14 C 1.1710(2) 0.33655(18) 0.86767(17) 0.0329(6) Uani 1 1 d . . .
H14 H 1.1935 0.3874 0.9069 0.040 Uiso 1 1 calc R . .
C15 C 1.1229(2) 0.25315(18) 0.89697(16) 0.0301(6) Uani 1 1 d . . .
C16 C 1.0918(2) 0.17501(16) 0.83929(15) 0.0256(5) Uani 1 1 d . . .
C17 C 1.0423(2) 0.08125(16) 0.86966(15) 0.0269(5) Uani 1 1 d . . .
H17 H 1.0650 0.0839 0.9311 0.032 Uiso 1 1 calc R . .
C18 C 1.0953(2) 0.00537(17) 0.82499(15) 0.0303(6) Uani 1 1 d . . .
H18A H 1.1781 0.0210 0.8325 0.045 Uiso 1 1 calc R . .
H18B H 1.0726 -0.0012 0.7647 0.045 Uiso 1 1 calc R . .
H18C H 1.0684 -0.0512 0.8497 0.045 Uiso 1 1 calc R . .
O19 O 1.23546(17) 0.43064(11) 0.75874(12) 0.0359(4) Uani 1 1 d . . .
H19 H 1.2020 0.4414 0.7146 0.054 Uiso 1 1 calc R . .
O20 O 1.10787(17) 0.25261(13) 0.98351(11) 0.0367(5) Uani 1 1 d . . .
H20 H 1.0528 0.2124 0.9919 0.055 Uiso 1 1 calc R . .
C21 C 0.8471(2) 0.01791(15) 0.78881(15) 0.0257(5) Uani 1 1 d . . .
H21 H 0.8867 -0.0057 0.7450 0.031 Uiso 1 1 calc R . .
C22 C 0.9115(2) 0.06267(16) 0.86184(15) 0.0266(5) Uani 1 1 d . . .
C23 C 0.8488(2) 0.09589(16) 0.92704(15) 0.0285(6) Uani 1 1 d . . .
C24 C 0.7308(2) 0.08838(16) 0.91736(15) 0.0299(6) Uani 1 1 d . . .
H24 H 0.6914 0.1129 0.9608 0.036 Uiso 1 1 calc R . .
C25 C 0.6699(2) 0.04425(16) 0.84291(15) 0.0276(6) Uani 1 1 d . . .
C26 C 0.7275(2) 0.00645(16) 0.77758(15) 0.0260(5) Uani 1 1 d . . .
C27 C 0.6596(2) -0.04318(16) 0.69667(15) 0.0266(5) Uani 1 1 d . . .
H27 H 0.5850 -0.0742 0.7152 0.032 Uiso 1 1 calc R . .
C28 C 0.7160(2) -0.11754(16) 0.65370(15) 0.0268(6) Uani 1 1 d . . .
H28A H 0.7315 -0.1586 0.6953 0.040 Uiso 1 1 calc R . .
H28B H 0.7873 -0.0898 0.6309 0.040 Uiso 1 1 calc R . .
H28C H 0.6649 -0.1509 0.6079 0.040 Uiso 1 1 calc R . .
O29 O 0.90862(16) 0.13587(13) 1.00217(11) 0.0342(4) Uani 1 1 d . . .
H29 H 0.8631 0.1510 1.0361 0.051 Uiso 1 1 calc R . .
O30 O 0.55208(16) 0.03544(13) 0.83356(11) 0.0350(4) Uani 1 1 d . . .
H30 H 0.5296 0.0654 0.8732 0.052 Uiso 1 1 calc R . .
C31 C 0.7148(2) 0.06032(15) 0.57725(15) 0.0242(5) Uani 1 1 d . . .
H31 H 0.7881 0.0461 0.5831 0.029 Uiso 1 1 calc R . .
C32 C 0.6325(2) 0.02351(15) 0.63231(15) 0.0243(5) Uani 1 1 d . . .
C33 C 0.5240(2) 0.04801(16) 0.62449(16) 0.0280(6) Uani 1 1 d . . .
C34 C 0.5013(2) 0.10551(16) 0.56283(16) 0.0284(6) Uani 1 1 d . . .
H34 H 0.4286 0.1209 0.5576 0.034 Uiso 1 1 calc R . .
C35 C 0.5854(2) 0.14013(16) 0.50908(15) 0.0269(5) Uani 1 1 d . . .
C36 C 0.6945(2) 0.11723(15) 0.51390(15) 0.0250(5) Uani 1 1 d . . .
C37 C 0.7883(2) 0.15154(15) 0.45309(15) 0.0259(5) Uani 1 1 d . . .
H37 H 0.7498 0.1751 0.4051 0.031 Uiso 1 1 calc R . .
C38 C 0.8440(2) 0.07417(16) 0.41451(16) 0.0294(6) Uani 1 1 d . . .
H38A H 0.7848 0.0260 0.3877 0.044 Uiso 1 1 calc R . .
H38B H 0.8857 0.0508 0.4593 0.044 Uiso 1 1 calc R . .
H38C H 0.8963 0.0972 0.3724 0.044 Uiso 1 1 calc R . .
O39 O 0.43590(16) 0.01661(13) 0.67606(11) 0.0357(5) Uani 1 1 d . . .
H39 H 0.4627 0.0148 0.7251 0.054 Uiso 1 1 calc R . .
O40 O 0.55589(16) 0.19858(12) 0.45024(12) 0.0328(4) Uani 1 1 d . . .
H40 H 0.6116 0.2395 0.4452 0.049 Uiso 1 1 calc R . .
C41 C 0.8641(2) 0.68552(17) 0.77617(15) 0.0266(5) Uani 1 1 d . . .
C42 C 0.9636(2) 0.72558(17) 0.73851(17) 0.0326(6) Uani 1 1 d . . .
H42 H 0.9880 0.7888 0.7445 0.039 Uiso 1 1 calc R . .
C43 C 1.0260(2) 0.67166(17) 0.69234(17) 0.0335(6) Uani 1 1 d . . .
H43 H 1.0927 0.7001 0.6682 0.040 Uiso 1 1 calc R . .
N44 N 0.99577(19) 0.58054(14) 0.68034(14) 0.0303(5) Uani 1 1 d . . .
C45 C 0.8998(2) 0.54231(17) 0.71593(17) 0.0327(6) Uani 1 1 d . . .
H45 H 0.8772 0.4790 0.7083 0.039 Uiso 1 1 calc R . .
C46 C 0.8318(2) 0.59074(17) 0.76336(16) 0.0299(6) Uani 1 1 d . . .
H46 H 0.7652 0.5605 0.7864 0.036 Uiso 1 1 calc R . .
C47 C 0.7998(2) 0.74212(17) 0.82862(15) 0.0276(6) Uani 1 1 d . . .
H47 H 0.8328 0.8038 0.8395 0.033 Uiso 1 1 calc R . .
C48 C 0.6993(2) 0.71382(17) 0.86200(14) 0.0242(5) Uani 1 1 d . . .
H48 H 0.6616 0.6542 0.8455 0.029 Uiso 1 1 calc R . .
C49 C 0.6418(2) 0.76784(17) 0.92252(14) 0.0236(5) Uani 1 1 d . . .
C50 C 0.5385(2) 0.72833(18) 0.95469(17) 0.0340(6) Uani 1 1 d . . .
H50 H 0.5042 0.6683 0.9364 0.041 Uiso 1 1 calc R . .
C51 C 0.4861(3) 0.77799(19) 1.01410(18) 0.0404(7) Uani 1 1 d . . .
H51 H 0.4159 0.7504 1.0340 0.049 Uiso 1 1 calc R . .
N52 N 0.53172(19) 0.86374(15) 1.04415(13) 0.0307(5) Uani 1 1 d . . .
C53 C 0.6303(2) 0.90161(17) 1.01237(16) 0.0288(6) Uani 1 1 d . . .
H53 H 0.6625 0.9618 1.0317 0.035 Uiso 1 1 calc R . .
C54 C 0.6876(2) 0.85801(17) 0.95324(16) 0.0288(6) Uani 1 1 d . . .
H54 H 0.7566 0.8882 0.9336 0.035 Uiso 1 1 calc R . .
C61 C 0.5509(2) 0.58562(17) 0.63466(16) 0.0295(6) Uani 1 1 d . . .
C62 C 0.6434(3) 0.61895(18) 0.58784(17) 0.0370(7) Uani 1 1 d . . .
H62 H 0.6676 0.6818 0.5867 0.044 Uiso 1 1 calc R . .
C63 C 0.7005(2) 0.55995(18) 0.54259(17) 0.0345(6) Uani 1 1 d . . .
H63 H 0.7624 0.5848 0.5113 0.041 Uiso 1 1 calc R . .
N64 N 0.67163(19) 0.46929(14) 0.54139(14) 0.0332(5) Uani 1 1 d . . .
C65 C 0.5836(3) 0.43675(19) 0.5867(2) 0.0455(8) Uani 1 1 d . . .
H65 H 0.5619 0.3736 0.5869 0.055 Uiso 1 1 calc R . .
C66 C 0.5213(3) 0.4910(2) 0.6341(2) 0.0442(7) Uani 1 1 d . . .
H66 H 0.4604 0.4642 0.6653 0.053 Uiso 1 1 calc R . .
C67 C 0.4893(2) 0.65018(17) 0.68193(16) 0.0307(6) Uani 1 1 d . . .
H67 H 0.5154 0.7125 0.6783 0.037 Uiso 1 1 calc R . .
C68 C 0.4010(2) 0.62546(18) 0.72834(16) 0.0306(6) Uani 1 1 d . . .
H68 H 0.3745 0.5630 0.7308 0.037 Uiso 1 1 calc R . .
C69 C 0.3398(2) 0.68819(17) 0.77706(15) 0.0285(6) Uani 1 1 d . . .
C70 C 0.2619(3) 0.65144(19) 0.83536(17) 0.0384(7) Uani 1 1 d . . .
H70 H 0.2471 0.5888 0.8409 0.046 Uiso 1 1 calc R . .
C71 C 0.2071(3) 0.70826(19) 0.88476(18) 0.0413(7) Uani 1 1 d . . .
H71 H 0.1562 0.6823 0.9240 0.050 Uiso 1 1 calc R . .
N72 N 0.2226(2) 0.79864(15) 0.87974(13) 0.0349(5) Uani 1 1 d . . .
C73 C 0.2952(2) 0.83379(18) 0.82261(16) 0.0322(6) Uani 1 1 d . . .
H73 H 0.3064 0.8965 0.8176 0.039 Uiso 1 1 calc R . .
C74 C 0.3550(2) 0.78252(18) 0.77014(16) 0.0305(6) Uani 1 1 d . . .
H74 H 0.4045 0.8103 0.7310 0.037 Uiso 1 1 calc R . .
C81 C 0.4498(4) 0.6951(3) 0.2045(3) 0.0286(12) Uani 0.499(3) 1 d PD A 1
C82 C 0.4345(6) 0.6213(4) 0.1417(4) 0.0342(14) Uani 0.499(3) 1 d PD A 1
H82 H 0.4986 0.5987 0.1237 0.041 Uiso 0.499(3) 1 calc PR A 1
C83 C 0.3264(7) 0.5817(5) 0.1063(4) 0.034(2) Uani 0.499(3) 1 d PD A 1
C84 C 0.2305(5) 0.6170(4) 0.1339(4) 0.0368(15) Uani 0.499(3) 1 d PD A 1
H84 H 0.1578 0.5895 0.1097 0.044 Uiso 0.499(3) 1 calc PR A 1
C85 C 0.2372(17) 0.6877(13) 0.1930(9) 0.030(3) Uani 0.499(3) 1 d PD A 1
C86 C 0.3530(4) 0.7270(3) 0.2309(3) 0.0274(12) Uani 0.499(3) 1 d PD A 1
H86 H 0.3618 0.7748 0.2738 0.033 Uiso 0.499(3) 1 calc PR A 1
C87 C 0.5680(5) 0.7398(4) 0.2401(4) 0.0479(17) Uani 0.499(3) 1 d PD A 1
H87A H 0.6184 0.7509 0.1939 0.072 Uiso 0.499(3) 1 calc PR A 1
H87B H 0.5972 0.7003 0.2779 0.072 Uiso 0.499(3) 1 calc PR A 1
H87C H 0.5644 0.7968 0.2716 0.072 Uiso 0.499(3) 1 calc PR A 1
C88 C 0.3119(8) 0.5046(4) 0.0352(4) 0.062(2) Uani 0.499(3) 1 d PD A 1
H88A H 0.3066 0.5292 -0.0197 0.093 Uiso 0.499(3) 1 calc PR A 1
H88B H 0.2427 0.4611 0.0422 0.093 Uiso 0.499(3) 1 calc PR A 1
H88C H 0.3774 0.4749 0.0380 0.093 Uiso 0.499(3) 1 calc PR A 1
C89 C 0.1387(5) 0.7237(4) 0.2292(4) 0.0464(17) Uani 0.499(3) 1 d PD A 1
H89A H 0.0681 0.6938 0.1982 0.070 Uiso 0.499(3) 1 calc PR A 1
H89B H 0.1497 0.7884 0.2239 0.070 Uiso 0.499(3) 1 calc PR A 1
H89C H 0.1348 0.7122 0.2887 0.070 Uiso 0.499(3) 1 calc PR A 1
C91 C 0.1731(4) 0.5715(3) 0.0790(3) 0.0311(13) Uani 0.501(3) 1 d PD A 2
C92 C 0.2825(6) 0.5491(4) 0.0746(4) 0.0279(13) Uani 0.501(3) 1 d PD A 2
H92 H 0.2948 0.5068 0.0309 0.034 Uiso 0.501(3) 1 calc PR A 2
C93 C 0.3728(6) 0.5873(5) 0.1325(5) 0.0281(17) Uani 0.501(3) 1 d PD A 2
C94 C 0.3536(5) 0.6511(3) 0.1977(3) 0.0311(13) Uani 0.501(3) 1 d PD A 2
H94 H 0.4148 0.6768 0.2367 0.037 Uiso 0.501(3) 1 calc PR A 2
C95 C 0.2516(17) 0.6773(12) 0.2069(8) 0.020(2) Uani 0.501(3) 1 d PD A 2
C96 C 0.1575(5) 0.6363(4) 0.1434(3) 0.0298(12) Uani 0.501(3) 1 d PD A 2
H96 H 0.0862 0.6541 0.1464 0.036 Uiso 0.501(3) 1 calc PR A 2
C97 C 0.0740(5) 0.5255(5) 0.0183(4) 0.0492(17) Uani 0.501(3) 1 d PD A 2
H97A H 0.1012 0.5164 -0.0381 0.074 Uiso 0.501(3) 1 calc PR A 2
H97B H 0.0165 0.5633 0.0162 0.074 Uiso 0.501(3) 1 calc PR A 2
H97C H 0.0407 0.4675 0.0379 0.074 Uiso 0.501(3) 1 calc PR A 2
C98 C 0.4904(5) 0.5596(4) 0.1281(4) 0.0408(14) Uani 0.501(3) 1 d PD A 2
H98A H 0.5032 0.5254 0.1762 0.061 Uiso 0.501(3) 1 calc PR A 2
H98B H 0.5497 0.6134 0.1297 0.061 Uiso 0.501(3) 1 calc PR A 2
H98C H 0.4923 0.5224 0.0756 0.061 Uiso 0.501(3) 1 calc PR A 2
C99 C 0.2276(6) 0.7455(4) 0.2744(3) 0.0407(15) Uani 0.501(3) 1 d PD A 2
H99A H 0.1839 0.7144 0.3175 0.061 Uiso 0.501(3) 1 calc PR A 2
H99B H 0.1841 0.7861 0.2490 0.061 Uiso 0.501(3) 1 calc PR A 2
H99C H 0.2994 0.7800 0.3003 0.061 Uiso 0.501(3) 1 calc PR A 2
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
C2 C1 C6 124.4(2) . . ?
C1 C2 C3 116.5(2) . . ?
C1 C2 C37 123.2(2) . . ?
C3 C2 C37 120.3(2) . . ?
O9 C3 C4 120.8(2) . . ?
O9 C3 C2 118.0(2) . . ?
C4 C3 C2 121.2(2) . . ?
C5 C4 C3 120.6(2) . . ?
C4 C5 O10 121.0(2) . . ?
C4 C5 C6 120.7(2) . . ?
O10 C5 C6 118.2(2) . . ?
C1 C6 C5 116.6(2) . . ?
C1 C6 C7 122.5(2) . . ?
C5 C6 C7 120.8(2) . . ?
C6 C7 C12 111.25(19) . . ?
C6 C7 C8 113.1(2) . . ?
C12 C7 C8 111.9(2) . . ?
C16 C11 C12 124.2(2) . . ?
C11 C12 C13 116.8(2) . . ?
C11 C12 C7 122.2(2) . . ?
C13 C12 C7 121.0(2) . . ?
O19 C13 C14 117.1(2) . . ?
O19 C13 C12 122.4(2) . . ?
C14 C13 C12 120.6(2) . . ?
C13 C14 C15 121.2(2) . . ?
O20 C15 C14 116.4(2) . . ?
O20 C15 C16 123.3(2) . . ?
C14 C15 C16 120.3(2) . . ?
C11 C16 C15 116.8(2) . . ?
C11 C16 C17 121.4(2) . . ?
C15 C16 C17 121.8(2) . . ?
C22 C17 C16 110.8(2) . . ?
C22 C17 C18 113.5(2) . . ?
C16 C17 C18 111.7(2) . . ?
C26 C21 C22 124.0(2) . . ?
C21 C22 C23 116.3(2) . . ?
C21 C22 C17 123.1(2) . . ?
C23 C22 C17 120.4(2) . . ?
C24 C23 O29 120.5(2) . . ?
C24 C23 C22 121.4(2) . . ?
O29 C23 C22 118.1(2) . . ?
C23 C24 C25 120.4(2) . . ?
O30 C25 C24 120.6(2) . . ?
O30 C25 C26 118.9(2) . . ?
C24 C25 C26 120.5(3) . . ?
C21 C26 C25 117.2(2) . . ?
C21 C26 C27 122.7(2) . . ?
C25 C26 C27 120.1(2) . . ?
C28 C27 C32 111.19(19) . . ?
C28 C27 C26 113.7(2) . . ?
C32 C27 C26 112.02(19) . . ?
C32 C31 C36 124.1(2) . . ?
C31 C32 C33 117.2(2) . . ?
C31 C32 C27 120.9(2) . . ?
C33 C32 C27 121.9(2) . . ?
O39 C33 C34 117.3(2) . . ?
O39 C33 C32 122.5(2) . . ?
C34 C33 C32 120.2(2) . . ?
C35 C34 C33 120.7(2) . . ?
C34 C35 O40 116.9(2) . . ?
C34 C35 C36 121.3(2) . . ?
O40 C35 C36 121.9(2) . . ?
C31 C36 C35 116.5(2) . . ?
C31 C36 C37 120.9(2) . . ?
C35 C36 C37 122.6(2) . . ?
C2 C37 C36 110.71(19) . . ?
C2 C37 C38 113.5(2) . . ?
C36 C37 C38 112.13(19) . . ?
C42 C41 C46 116.9(2) . . ?
C42 C41 C47 120.3(2) . . ?
C46 C41 C47 122.8(2) . . ?
C43 C42 C41 119.9(2) . . ?
N44 C43 C42 123.4(3) . . ?
C45 N44 C43 116.6(2) . . ?
N44 C45 C46 124.1(2) . . ?
C45 C46 C41 119.0(2) . . ?
C48 C47 C41 126.3(2) . . ?
C47 C48 C49 126.1(2) . . ?
C50 C49 C54 116.5(2) . . ?
C50 C49 C48 119.9(2) . . ?
C54 C49 C48 123.6(2) . . ?
C49 C50 C51 120.1(2) . . ?
N52 C51 C50 123.0(3) . . ?
C53 N52 C51 116.7(2) . . ?
N52 C53 C54 124.3(2) . . ?
C53 C54 C49 119.5(2) . . ?
C62 C61 C66 116.2(2) . . ?
C62 C61 C67 119.8(2) . . ?
C66 C61 C67 124.0(2) . . ?
C61 C62 C63 120.5(3) . . ?
N64 C63 C62 123.4(3) . . ?
C65 N64 C63 116.5(2) . . ?
N64 C65 C66 124.0(3) . . ?
C65 C66 C61 119.4(3) . . ?
C68 C67 C61 124.5(2) . . ?
C67 C68 C69 125.5(3) . . ?
C70 C69 C74 117.1(2) . . ?
C70 C69 C68 117.8(2) . . ?
C74 C69 C68 125.1(2) . . ?
C71 C70 C69 119.6(3) . . ?
N72 C71 C70 123.8(3) . . ?
C73 N72 C71 116.8(2) . . ?
N72 C73 C74 123.9(2) . . ?
C73 C74 C69 118.9(2) . . ?
C86 C81 C82 118.3(5) . . ?
C86 C81 C87 121.0(5) . . ?
C82 C81 C87 120.7(5) . . ?
C83 C82 C81 121.2(6) . . ?
C82 C83 C84 118.7(7) . . ?
C82 C83 C88 120.5(7) . . ?
C84 C83 C88 120.7(7) . . ?
C85 C84 C83 124.2(9) . . ?
C84 C85 C86 115.9(9) . . ?
C84 C85 C89 126.6(17) . . ?
C86 C85 C89 117.3(11) . . ?
C81 C86 C85 121.7(6) . . ?
C96 C91 C92 117.8(5) . . ?
C96 C91 C97 120.5(5) . . ?
C92 C91 C97 121.6(5) . . ?
C93 C92 C91 122.4(5) . . ?
C92 C93 C94 118.4(6) . . ?
C92 C93 C98 121.4(6) . . ?
C94 C93 C98 120.2(6) . . ?
C95 C94 C93 123.6(8) . . ?
C94 C95 C96 116.7(7) . . ?
C94 C95 C99 125.4(14) . . ?
C96 C95 C99 117.9(10) . . ?
C91 C96 C95 121.1(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.385(3) . ?
C1 C6 1.391(3) . ?
C2 C3 1.401(3) . ?
C2 C37 1.519(3) . ?
C3 O9 1.373(3) . ?
C3 C4 1.381(3) . ?
C4 C5 1.376(3) . ?
C5 O10 1.378(3) . ?
C5 C6 1.407(3) . ?
C6 C7 1.523(3) . ?
C7 C12 1.527(3) . ?
C7 C8 1.535(3) . ?
C11 C16 1.390(3) . ?
C11 C12 1.393(3) . ?
C12 C13 1.400(3) . ?
C13 O19 1.375(3) . ?
C13 C14 1.376(4) . ?
C14 C15 1.387(4) . ?
C15 O20 1.371(3) . ?
C15 C16 1.402(3) . ?
C16 C17 1.530(3) . ?
C17 C22 1.514(4) . ?
C17 C18 1.532(3) . ?
C21 C26 1.390(4) . ?
C21 C22 1.396(3) . ?
C22 C23 1.400(3) . ?
C23 C24 1.375(4) . ?
C23 O29 1.378(3) . ?
C24 C25 1.393(3) . ?
C25 O30 1.371(3) . ?
C25 C26 1.393(3) . ?
C26 C27 1.530(3) . ?
C27 C28 1.527(3) . ?
C27 C32 1.529(3) . ?
C31 C32 1.388(3) . ?
C31 C36 1.391(3) . ?
C32 C33 1.398(4) . ?
C33 O39 1.376(3) . ?
C33 C34 1.385(4) . ?
C34 C35 1.378(3) . ?
C35 O40 1.389(3) . ?
C35 C36 1.392(3) . ?
C36 C37 1.530(3) . ?
C37 C38 1.531(3) . ?
C41 C42 1.389(4) . ?
C41 C46 1.392(3) . ?
C41 C47 1.468(3) . ?
C42 C43 1.376(3) . ?
C43 N44 1.337(3) . ?
N44 C45 1.333(3) . ?
C45 C46 1.381(3) . ?
C47 C48 1.325(3) . ?
C48 C49 1.468(3) . ?
C49 C50 1.383(3) . ?
C49 C54 1.395(3) . ?
C50 C51 1.383(4) . ?
C51 N52 1.335(3) . ?
N52 C53 1.328(3) . ?
C53 C54 1.365(3) . ?
C61 C62 1.375(4) . ?
C61 C66 1.390(4) . ?
C61 C67 1.486(4) . ?
C62 C63 1.379(4) . ?
C63 N64 1.331(3) . ?
N64 C65 1.320(4) . ?
C65 C66 1.387(4) . ?
C67 C68 1.307(4) . ?
C68 C69 1.474(3) . ?
C69 C70 1.390(4) . ?
C69 C74 1.399(4) . ?
C70 C71 1.374(4) . ?
C71 N72 1.336(3) . ?
N72 C73 1.331(3) . ?
C73 C74 1.385(3) . ?
C81 C86 1.384(7) . ?
C81 C82 1.401(7) . ?
C81 C87 1.492(7) . ?
C82 C83 1.374(9) . ?
C83 C84 1.405(9) . ?
C83 C88 1.521(8) . ?
C84 C85 1.338(15) . ?
C85 C86 1.46(2) . ?
C85 C89 1.484(12) . ?
C91 C96 1.387(7) . ?
C91 C92 1.395(7) . ?
C91 C97 1.498(7) . ?
C92 C93 1.375(8) . ?
C93 C94 1.398(8) . ?
C93 C98 1.521(8) . ?
C94 C95 1.343(14) . ?
C95 C96 1.47(2) . ?
C95 C99 1.485(10) . ?
