#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:09:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180378 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/47/7204722.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_7204722
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            'C62 H50 N3 O8'
_chemical_formula_weight         965.05
_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                95.1810(10)
_cell_angle_beta                 103.9480(10)
_cell_angle_gamma                94.1660(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3752(5)
_cell_length_b                   12.2621(6)
_cell_length_c                   20.1337(10)
_cell_measurement_reflns_used    15372
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      1.68
_cell_volume                     2463.9(2)
_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 0.912
_diffrn_measured_fraction_theta_max 0.912
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15372
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1014
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         10741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0564P)²+0.6303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                8956
_reflns_number_total             10741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307471d.txt
_cod_data_source_block           nakamura11
_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               7204722
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 0.43667(17) 0.62608(14) -0.26850(9) 0.0176(3) Uani 1 1 d . . .
H1 H 0.3724 0.6743 -0.2816 0.021 Uiso 1 1 calc R . .
C2 C 0.50819(16) 0.63656(14) -0.19954(9) 0.0166(3) Uani 1 1 d . . .
C3 C 0.60329(17) 0.56205(14) -0.18169(9) 0.0179(3) Uani 1 1 d . . .
C4 C 0.62652(17) 0.48280(14) -0.22977(9) 0.0201(4) Uani 1 1 d . . .
H4 H 0.6915 0.4352 -0.2166 0.024 Uiso 1 1 calc R . .
C5 C 0.55245(17) 0.47448(14) -0.29787(9) 0.0183(3) Uani 1 1 d . . .
C6 C 0.45596(16) 0.54760(13) -0.31891(9) 0.0171(3) Uani 1 1 d . . .
C7 C 0.37626(17) 0.53900(14) -0.39376(9) 0.0191(4) Uani 1 1 d . . .
H7 H 0.4361 0.5161 -0.4222 0.023 Uiso 1 1 calc R . .
C8 C 0.32817(18) 0.64845(15) -0.41647(9) 0.0229(4) Uani 1 1 d . . .
H8A H 0.2789 0.6373 -0.4639 0.034 Uiso 1 1 calc R . .
H8B H 0.4038 0.7013 -0.4113 0.034 Uiso 1 1 calc R . .
H8C H 0.2717 0.6752 -0.3885 0.034 Uiso 1 1 calc R . .
O9 O 0.68095(12) 0.56563(11) -0.11473(6) 0.0225(3) Uani 1 1 d . . .
O10 O 0.58150(13) 0.39321(11) -0.34192(7) 0.0252(3) Uani 1 1 d . . .
C11 C 0.14682(17) 0.46291(14) -0.38341(9) 0.0193(4) Uani 1 1 d . . .
H11 H 0.1446 0.5281 -0.3564 0.023 Uiso 1 1 calc R . .
C12 C 0.26009(17) 0.44880(14) -0.40792(9) 0.0185(3) Uani 1 1 d . . .
C13 C 0.26434(17) 0.34798(14) -0.44536(8) 0.0183(3) Uani 1 1 d . . .
C14 C 0.15781(18) 0.26660(14) -0.45902(9) 0.0206(4) Uani 1 1 d . . .
H14 H 0.1625 0.1995 -0.4834 0.025 Uiso 1 1 calc R . .
C15 C 0.04419(18) 0.28567(14) -0.43618(9) 0.0194(4) Uani 1 1 d . . .
C16 C 0.03684(17) 0.38448(14) -0.39720(9) 0.0187(3) Uani 1 1 d . . .
C17 C -0.08572(17) 0.40400(14) -0.37006(9) 0.0190(4) Uani 1 1 d . . .
H17 H -0.1554 0.3454 -0.3935 0.023 Uiso 1 1 calc R . .
C18 C -0.14028(18) 0.51297(15) -0.38816(9) 0.0239(4) Uani 1 1 d . . .
H18A H -0.2172 0.5220 -0.3703 0.036 Uiso 1 1 calc R . .
H18B H -0.1650 0.5128 -0.4373 0.036 Uiso 1 1 calc R . .
H18C H -0.0729 0.5726 -0.3682 0.036 Uiso 1 1 calc R . .
O19 O 0.37741(12) 0.32987(11) -0.46741(7) 0.0228(3) Uani 1 1 d . . .
O20 O -0.06304(13) 0.20636(11) -0.44961(7) 0.0241(3) Uani 1 1 d . . .
C21 C -0.02834(16) 0.48108(14) -0.24299(9) 0.0181(3) Uani 1 1 d . . .
H21 H -0.0298 0.5511 -0.2573 0.022 Uiso 1 1 calc R . .
C22 C -0.05685(16) 0.39145(14) -0.29329(9) 0.0179(3) Uani 1 1 d . . .
C23 C -0.05605(18) 0.28698(14) -0.27062(9) 0.0214(4) Uani 1 1 d . . .
C24 C -0.02608(19) 0.27469(15) -0.20088(10) 0.0239(4) Uani 1 1 d . . .
H24 H -0.0267 0.2046 -0.1867 0.029 Uiso 1 1 calc R . .
C25 C 0.00482(18) 0.36617(15) -0.15210(9) 0.0212(4) Uani 1 1 d . . .
C26 C 0.00239(16) 0.47273(14) -0.17234(9) 0.0170(3) Uani 1 1 d . . .
C27 C 0.03306(16) 0.57408(14) -0.11953(9) 0.0173(3) Uani 1 1 d . . .
H27 H -0.0054 0.5559 -0.0815 0.021 Uiso 1 1 calc R . .
C28 C -0.03115(17) 0.67565(14) -0.14686(9) 0.0204(4) Uani 1 1 d . . .
H28A H -0.1252 0.6571 -0.1655 0.031 Uiso 1 1 calc R . .
H28B H 0.0085 0.6994 -0.1822 0.031 Uiso 1 1 calc R . .
H28C H -0.0167 0.7339 -0.1099 0.031 Uiso 1 1 calc R . .
O29 O -0.08475(15) 0.19113(10) -0.31485(7) 0.0296(3) Uani 1 1 d . . .
O30 O 0.03879(15) 0.34528(12) -0.08446(7) 0.0284(3) Uani 1 1 d . . .
C31 C 0.26538(17) 0.64463(14) -0.12760(9) 0.0178(3) Uani 1 1 d . . .
H31 H 0.2273 0.6550 -0.1731 0.021 Uiso 1 1 calc R . .
C32 C 0.18276(17) 0.60073(14) -0.08940(9) 0.0176(3) Uani 1 1 d . . .
C33 C 0.24360(17) 0.58167(14) -0.02228(9) 0.0183(3) Uani 1 1 d . . .
C34 C 0.38001(18) 0.60784(14) 0.00586(9) 0.0201(4) Uani 1 1 d . . .
H34 H 0.4186 0.5947 0.0508 0.024 Uiso 1 1 calc R . .
C35 C 0.45834(17) 0.65392(14) -0.03386(9) 0.0190(3) Uani 1 1 d . . .
C36 C 0.40193(17) 0.67388(14) -0.10144(9) 0.0176(3) Uani 1 1 d . . .
C37 C 0.48661(17) 0.72412(14) -0.14577(9) 0.0182(3) Uani 1 1 d . . .
H37 H 0.5745 0.7492 -0.1151 0.022 Uiso 1 1 calc R . .
C38 C 0.42920(18) 0.82543(14) -0.17605(9) 0.0225(4) Uani 1 1 d . . .
H38A H 0.4180 0.8772 -0.1396 0.034 Uiso 1 1 calc R . .
H38B H 0.3443 0.8037 -0.2080 0.034 Uiso 1 1 calc R . .
H38C H 0.4893 0.8590 -0.1996 0.034 Uiso 1 1 calc R . .
O39 O 0.16353(12) 0.53473(11) 0.01511(7) 0.0226(3) Uani 1 1 d . . .
O40 O 0.59411(12) 0.67784(11) -0.00866(7) 0.0223(3) Uani 1 1 d . . .
C41 C 0.74926(17) -0.12208(15) -0.27338(9) 0.0208(4) Uani 1 1 d . . .
C42 C 0.70762(17) -0.23218(15) -0.29748(9) 0.0217(4) Uani 1 1 d . . .
H42 H 0.6965 -0.2829 -0.2672 0.026 Uiso 1 1 calc R . .
C43 C 0.68319(17) -0.26468(15) -0.36731(9) 0.0211(4) Uani 1 1 d . . .
H43 H 0.6535 -0.3380 -0.3831 0.025 Uiso 1 1 calc R . .
N44 N 0.69999(15) -0.19633(12) -0.41357(7) 0.0210(3) Uani 1 1 d . . .
C45 C 0.74373(18) -0.09139(15) -0.38951(9) 0.0232(4) Uani 1 1 d . . .
H45 H 0.7588 -0.0435 -0.4207 0.028 Uiso 1 1 calc R . .
C46 C 0.76782(18) -0.05002(15) -0.32100(10) 0.0230(4) Uani 1 1 d . . .
H46 H 0.7957 0.0241 -0.3069 0.028 Uiso 1 1 calc R . .
C47 C 0.77048(19) -0.08490(16) -0.20130(10) 0.0253(4) Uani 1 1 d . . .
C48 C 0.78346(19) -0.05972(16) -0.14132(10) 0.0265(4) Uani 1 1 d . . .
C49 C 0.79945(18) -0.03421(16) -0.06842(9) 0.0246(4) Uani 1 1 d . . .
C50 C 0.7869(2) 0.07140(16) -0.03989(10) 0.0288(4) Uani 1 1 d . . .
H50 H 0.7679 0.1271 -0.0682 0.035 Uiso 1 1 calc R . .
C51 C 0.8026(2) 0.09345(16) 0.03040(10) 0.0283(4) Uani 1 1 d . . .
H51 H 0.7935 0.1638 0.0492 0.034 Uiso 1 1 calc R . .
C52 C 0.83197(18) 0.01031(16) 0.07325(9) 0.0240(4) Uani 1 1 d . . .
C53 C 0.84240(19) -0.09591(16) 0.04468(10) 0.0256(4) Uani 1 1 d . . .
H53 H 0.8608 -0.1517 0.0729 0.031 Uiso 1 1 calc R . .
C54 C 0.82523(19) -0.11780(16) -0.02571(10) 0.0260(4) Uani 1 1 d . . .
H54 H 0.8309 -0.1887 -0.0447 0.031 Uiso 1 1 calc R . .
C55 C 0.85398(19) 0.03299(16) 0.14677(10) 0.0259(4) Uani 1 1 d . . .
C56 C 0.87383(19) 0.04970(16) 0.20795(10) 0.0255(4) Uani 1 1 d . . .
C57 C 0.89248(17) 0.07109(15) 0.28089(9) 0.0222(4) Uani 1 1 d . . .
C58 C 0.92595(18) 0.17774(15) 0.31469(9) 0.0234(4) Uani 1 1 d . . .
H58 H 0.9375 0.2368 0.2901 0.028 Uiso 1 1 calc R . .
C59 C 0.94164(18) 0.19442(15) 0.38486(9) 0.0220(4) Uani 1 1 d . . .
H59 H 0.9656 0.2656 0.4068 0.026 Uiso 1 1 calc R . .
N60 N 0.92411(15) 0.11310(13) 0.42319(8) 0.0228(3) Uani 1 1 d . . .
C61 C 0.89271(19) 0.01121(15) 0.39057(10) 0.0261(4) Uani 1 1 d . . .
H61 H 0.8807 -0.0461 0.4164 0.031 Uiso 1 1 calc R . .
C62 C 0.87704(19) -0.01367(16) 0.32045(10) 0.0251(4) Uani 1 1 d . . .
H62 H 0.8565 -0.0860 0.3002 0.030 Uiso 1 1 calc R . .
C71 C 0.58588(19) 0.81178(16) 0.25846(10) 0.0253(4) Uani 1 1 d . . .
C72 C 0.5373(2) 0.86018(17) 0.19818(10) 0.0333(5) Uani 1 1 d . . .
H72 H 0.4896 0.9214 0.1991 0.040 Uiso 1 1 calc R . .
C73 C 0.5614(2) 0.81558(18) 0.13745(11) 0.0351(5) Uani 1 1 d . . .
H73 H 0.5289 0.8488 0.0978 0.042 Uiso 1 1 calc R . .
N74 N 0.62895(16) 0.72677(14) 0.13207(8) 0.0291(4) Uani 1 1 d . . .
C75 C 0.67542(19) 0.68139(16) 0.18987(10) 0.0271(4) Uani 1 1 d . . .
H75 H 0.7227 0.6202 0.1874 0.033 Uiso 1 1 calc R . .
C76 C 0.65713(19) 0.72054(16) 0.25356(10) 0.0259(4) Uani 1 1 d . . .
H76 H 0.6920 0.6863 0.2924 0.031 Uiso 1 1 calc R . .
C77 C 0.5644(2) 0.85786(16) 0.32311(10) 0.0270(4) Uani 1 1 d . . .
C78 C 0.5467(2) 0.89922(16) 0.37575(10) 0.0269(4) Uani 1 1 d . . .
C79 C 0.52400(19) 0.94980(16) 0.43901(10) 0.0250(4) Uani 1 1 d . . .
C80 C 0.58348(19) 1.05517(16) 0.46708(10) 0.0255(4) Uani 1 1 d . . .
H80 H 0.6396 1.0924 0.4451 0.031 Uiso 1 1 calc R . .
C81 C 0.4399(2) 0.89492(16) 0.47282(10) 0.0270(4) Uani 1 1 d . . .
H81 H 0.3995 0.8247 0.4549 0.032 Uiso 1 1 calc R . .
H20 H -0.063(2) 0.1677(19) -0.4904(13) 0.040(6) Uiso 1 1 d . . .
H9 H 0.653(2) 0.6123(19) -0.0862(12) 0.039(7) Uiso 1 1 d . . .
H10 H 0.521(2) 0.3827(19) -0.3805(13) 0.041(7) Uiso 1 1 d . . .
H39 H 0.210(2) 0.5153(19) 0.0503(12) 0.036(7) Uiso 1 1 d . . .
H40 H 0.611(2) 0.682(2) 0.0331(13) 0.044(7) Uiso 1 1 d . . .
H30 H 0.056(2) 0.405(2) -0.0565(12) 0.038(7) Uiso 1 1 d . . .
H29 H -0.087(3) 0.203(2) -0.3599(15) 0.067(9) Uiso 1 1 d . . .
H19 H 0.355(3) 0.274(2) -0.5049(15) 0.070(9) Uiso 1 1 d . . .
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
C6 C1 C2 123.92(16) . . ?
C1 C2 C3 116.42(16) . . ?
C1 C2 C37 122.84(15) . . ?
C3 C2 C37 120.74(15) . . ?
C4 C3 O9 116.76(15) . . ?
C4 C3 C2 121.95(16) . . ?
O9 C3 C2 121.28(16) . . ?
C3 C4 C5 119.88(16) . . ?
O10 C5 C4 115.97(15) . . ?
O10 C5 C6 123.33(16) . . ?
C4 C5 C6 120.69(16) . . ?
C1 C6 C5 117.14(15) . . ?
C1 C6 C7 122.39(15) . . ?
C5 C6 C7 120.47(15) . . ?
C6 C7 C12 110.57(13) . . ?
C6 C7 C8 113.76(14) . . ?
C12 C7 C8 111.30(14) . . ?
C16 C11 C12 123.50(16) . . ?
C11 C12 C13 117.33(16) . . ?
C11 C12 C7 121.68(15) . . ?
C13 C12 C7 120.99(15) . . ?
O19 C13 C14 120.50(15) . . ?
O19 C13 C12 118.58(15) . . ?
C14 C13 C12 120.92(16) . . ?
C13 C14 C15 119.98(16) . . ?
O20 C15 C14 120.93(16) . . ?
O20 C15 C16 118.05(16) . . ?
C14 C15 C16 121.00(16) . . ?
C11 C16 C15 117.19(16) . . ?
C11 C16 C17 121.73(15) . . ?
C15 C16 C17 121.08(15) . . ?
C22 C17 C16 110.52(14) . . ?
C22 C17 C18 113.44(14) . . ?
C16 C17 C18 112.12(14) . . ?
C22 C21 C26 124.16(16) . . ?
C21 C22 C23 116.92(16) . . ?
C21 C22 C17 122.60(15) . . ?
C23 C22 C17 120.48(15) . . ?
O29 C23 C24 116.02(16) . . ?
O29 C23 C22 123.05(16) . . ?
C24 C23 C22 120.93(16) . . ?
C25 C24 C23 120.51(16) . . ?
O30 C25 C24 116.03(16) . . ?
O30 C25 C26 123.32(16) . . ?
C24 C25 C26 120.64(16) . . ?
C21 C26 C25 116.81(15) . . ?
C21 C26 C27 121.81(15) . . ?
C25 C26 C27 121.38(15) . . ?
C26 C27 C32 111.59(13) . . ?
C26 C27 C28 113.60(14) . . ?
C32 C27 C28 110.86(14) . . ?
C36 C31 C32 123.67(16) . . ?
C31 C32 C33 116.86(15) . . ?
C31 C32 C27 121.67(15) . . ?
C33 C32 C27 121.47(15) . . ?
O39 C33 C34 121.08(15) . . ?
O39 C33 C32 117.31(15) . . ?
C34 C33 C32 121.61(15) . . ?
C33 C34 C35 119.50(16) . . ?
O40 C35 C36 117.81(15) . . ?
O40 C35 C34 121.25(16) . . ?
C36 C35 C34 120.90(16) . . ?
C31 C36 C35 117.41(15) . . ?
C31 C36 C37 121.05(15) . . ?
C35 C36 C37 121.54(15) . . ?
C2 C37 C38 113.65(14) . . ?
C2 C37 C36 110.35(13) . . ?
C38 C37 C36 111.76(14) . . ?
C42 C41 C46 118.18(16) . . ?
C42 C41 C47 120.07(16) . . ?
C46 C41 C47 121.75(17) . . ?
C43 C42 C41 118.78(16) . . ?
N44 C43 C42 123.63(16) . . ?
C45 N44 C43 117.01(15) . . ?
N44 C45 C46 123.87(16) . . ?
C45 C46 C41 118.48(17) . . ?
C48 C47 C41 176.0(2) . . ?
C47 C48 C49 177.5(2) . . ?
C50 C49 C54 119.52(17) . . ?
C50 C49 C48 121.46(18) . . ?
C54 C49 C48 119.00(17) . . ?
C51 C50 C49 120.16(19) . . ?
C50 C51 C52 120.17(18) . . ?
C51 C52 C53 119.75(17) . . ?
C51 C52 C55 120.85(17) . . ?
C53 C52 C55 119.40(18) . . ?
C54 C53 C52 119.85(18) . . ?
C53 C54 C49 120.51(18) . . ?
C56 C55 C52 178.5(2) . . ?
C55 C56 C57 177.8(2) . . ?
C62 C57 C58 117.71(17) . . ?
C62 C57 C56 120.96(17) . . ?
C58 C57 C56 121.33(17) . . ?
C59 C58 C57 119.24(17) . . ?
N60 C59 C58 123.33(17) . . ?
C61 N60 C59 117.09(16) . . ?
N60 C61 C62 123.63(17) . . ?
C61 C62 C57 118.98(17) . . ?
C76 C71 C72 117.56(18) . . ?
C76 C71 C77 122.23(18) . . ?
C72 C71 C77 120.20(18) . . ?
C73 C72 C71 118.92(19) . . ?
N74 C73 C72 123.96(19) . . ?
C75 N74 C73 116.74(17) . . ?
N74 C75 C76 123.64(18) . . ?
C75 C76 C71 119.18(18) . . ?
C78 C77 C71 177.9(2) . . ?
C77 C78 C79 179.4(2) . . ?
C80 C79 C81 118.65(17) . . ?
C80 C79 C78 120.76(17) . . ?
C81 C79 C78 120.58(18) . . ?
C81 C80 C79 121.05(18) 2_676 . ?
C80 C81 C79 120.29(18) 2_676 . ?
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 C6 1.395(2) . ?
C1 C2 1.397(2) . ?
C2 C3 1.399(2) . ?
C2 C37 1.522(2) . ?
C3 C4 1.384(2) . ?
C3 O9 1.389(2) . ?
C4 C5 1.392(2) . ?
C5 O10 1.372(2) . ?
C5 C6 1.407(2) . ?
C6 C7 1.524(2) . ?
C7 C12 1.530(2) . ?
C7 C8 1.535(2) . ?
C11 C16 1.394(2) . ?
C11 C12 1.396(2) . ?
C12 C13 1.398(2) . ?
C13 O19 1.376(2) . ?
C13 C14 1.392(2) . ?
C14 C15 1.392(2) . ?
C15 O20 1.381(2) . ?
C15 C16 1.400(2) . ?
C16 C17 1.526(2) . ?
C17 C22 1.526(2) . ?
C17 C18 1.529(2) . ?
C21 C22 1.389(2) . ?
C21 C26 1.395(2) . ?
C22 C23 1.398(2) . ?
C23 O29 1.377(2) . ?
C23 C24 1.388(3) . ?
C24 C25 1.387(3) . ?
C25 O30 1.374(2) . ?
C25 C26 1.404(2) . ?
C26 C27 1.522(2) . ?
C27 C32 1.524(2) . ?
C27 C28 1.538(2) . ?
C31 C36 1.395(2) . ?
C31 C32 1.393(2) . ?
C32 C33 1.395(2) . ?
C33 O39 1.378(2) . ?
C33 C34 1.393(2) . ?
C34 C35 1.396(2) . ?
C35 O40 1.377(2) . ?
C35 C36 1.397(2) . ?
C36 C37 1.532(2) . ?
C37 C38 1.529(2) . ?
C41 C42 1.393(2) . ?
C41 C46 1.398(3) . ?
C41 C47 1.440(2) . ?
C42 C43 1.383(2) . ?
C43 N44 1.341(2) . ?
N44 C45 1.339(2) . ?
C45 C46 1.383(3) . ?
C47 C48 1.192(3) . ?
C48 C49 1.439(2) . ?
C49 C50 1.396(3) . ?
C49 C54 1.396(3) . ?
C50 C51 1.384(3) . ?
C51 C52 1.398(3) . ?
C52 C53 1.398(3) . ?
C52 C55 1.440(2) . ?
C53 C54 1.384(3) . ?
C55 C56 1.195(3) . ?
C56 C57 1.432(2) . ?
C57 C62 1.388(3) . ?
C57 C58 1.398(2) . ?
C58 C59 1.377(2) . ?
C59 N60 1.343(2) . ?
N60 C61 1.337(2) . ?
C61 C62 1.384(3) . ?
C71 C76 1.394(3) . ?
C71 C72 1.399(3) . ?
C71 C77 1.445(3) . ?
C72 C73 1.379(3) . ?
C73 N74 1.348(3) . ?
N74 C75 1.335(2) . ?
C75 C76 1.389(3) . ?
C77 C78 1.194(3) . ?
C78 C79 1.444(3) . ?
C79 C80 1.398(3) . ?
C79 C81 1.400(3) . ?
C80 C81 1.388(3) 2_676 ?
C81 C80 1.388(3) 2_676 ?
