#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:09:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180378 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/47/7204723.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_7204723
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            'C42.75 H41.25 N2 O5.25'
_chemical_formula_weight         667.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.4150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1453(5)
_cell_length_b                   24.7280(12)
_cell_length_c                   13.0970(6)
_cell_measurement_reflns_used    22365
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      1.59
_cell_volume                     3525.1(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 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22365
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1415
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         8345
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.153
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1307P)²+5.0815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2096
_refine_ls_wR_factor_ref         0.2236
_reflns_number_gt                6926
_reflns_number_total             8345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307471d.txt
_cod_data_source_block           nakamura12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/m
_cod_database_code               7204723
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.4485(3) 0.7500 0.8092(2) 0.0192(6) Uani 1 2 d S . .
H1 H 0.3774 0.7500 0.7568 0.023 Uiso 1 2 calc SR . .
C4 C 0.6606(6) 0.7500 0.9595(4) 0.077(2) Uani 1 2 d S . .
H4 H 0.7344 0.7500 1.0088 0.092 Uiso 1 2 calc SR . .
C5 C 0.6062(3) 0.70149(10) 0.9231(2) 0.0429(8) Uani 1 1 d . . .
C6 C 0.4992(2) 0.70040(8) 0.84656(16) 0.0185(4) Uani 1 1 d . . .
C7 C 0.4362(2) 0.64653(9) 0.81538(17) 0.0218(4) Uani 1 1 d . . .
H7 H 0.4990 0.6184 0.8344 0.026 Uiso 1 1 calc R . .
C8 C 0.3405(3) 0.63668(13) 0.8821(2) 0.0401(7) Uani 1 1 d . . .
H8A H 0.2998 0.6029 0.8626 0.060 Uiso 1 1 calc R . .
H8B H 0.2813 0.6654 0.8708 0.060 Uiso 1 1 calc R . .
H8C H 0.3808 0.6356 0.9546 0.060 Uiso 1 1 calc R . .
O10 O 0.6539(3) 0.65292(7) 0.96336(17) 0.0661(9) Uani 1 1 d . . .
H10 H 0.7216 0.6579 1.0017 0.099 Uiso 1 1 calc R . .
C11 C 0.25724(19) 0.64771(8) 0.65713(17) 0.0197(4) Uani 1 1 d . . .
H11 H 0.2079 0.6602 0.7011 0.024 Uiso 1 1 calc R . .
C12 C 0.3817(2) 0.64004(8) 0.69932(17) 0.0209(4) Uani 1 1 d . . .
C13 C 0.45426(19) 0.62189(8) 0.63158(18) 0.0215(4) Uani 1 1 d . . .
C14 C 0.40226(19) 0.61082(9) 0.52717(18) 0.0221(4) Uani 1 1 d . . .
H14 H 0.4514 0.5981 0.4832 0.027 Uiso 1 1 calc R . .
C15 C 0.27704(19) 0.61871(8) 0.48830(17) 0.0200(4) Uani 1 1 d . . .
C16 C 0.20217(19) 0.63784(8) 0.55300(17) 0.0197(4) Uani 1 1 d . . .
C17 C 0.06597(18) 0.64762(9) 0.50851(17) 0.0197(4) Uani 1 1 d . . .
H17 H 0.0369 0.6183 0.4590 0.024 Uiso 1 1 calc R . .
C18 C -0.0116(2) 0.64602(10) 0.59218(18) 0.0244(5) Uani 1 1 d . . .
H18A H -0.0963 0.6523 0.5600 0.037 Uiso 1 1 calc R . .
H18B H 0.0164 0.6735 0.6435 0.037 Uiso 1 1 calc R . .
H18C H -0.0034 0.6112 0.6254 0.037 Uiso 1 1 calc R . .
O19 O 0.57704(14) 0.61404(7) 0.67112(13) 0.0267(4) Uani 1 1 d . . .
H19 H 0.6090 0.6016 0.6254 0.040 Uiso 1 1 calc R . .
O20 O 0.22414(14) 0.60688(7) 0.38595(12) 0.0248(4) Uani 1 1 d . . .
H20 H 0.2771 0.5960 0.3561 0.037 Uiso 1 1 calc R . .
C21 C 0.0621(3) 0.7500 0.4980(2) 0.0203(6) Uani 1 2 d S . .
H21 H 0.0822 0.7500 0.5707 0.024 Uiso 1 2 calc SR . .
C22 C 0.04807(18) 0.70038(8) 0.44714(17) 0.0199(4) Uani 1 1 d . . .
C23 C 0.02165(19) 0.70143(8) 0.33781(17) 0.0205(4) Uani 1 1 d . . .
C24 C 0.0072(3) 0.7500 0.2837(3) 0.0232(6) Uani 1 2 d S . .
H24 H -0.0121 0.7500 0.2110 0.028 Uiso 1 2 calc SR . .
O29 O 0.00985(15) 0.65461(6) 0.27863(13) 0.0255(4) Uani 1 1 d . . .
H29 H 0.0626 0.6328 0.3058 0.038 Uiso 1 1 calc R . .
C31 C 0.5552(2) 0.54386(9) 0.15345(16) 0.0221(4) Uani 1 1 d . . .
C32 C 0.5259(2) 0.50687(9) 0.22497(19) 0.0276(5) Uani 1 1 d . . .
H32 H 0.5593 0.4723 0.2310 0.033 Uiso 1 1 calc R . .
C33 C 0.4462(2) 0.52298(10) 0.2864(2) 0.0296(5) Uani 1 1 d . . .
H33 H 0.4270 0.4982 0.3338 0.036 Uiso 1 1 calc R . .
N34 N 0.39476(18) 0.57191(8) 0.28209(16) 0.0274(4) Uani 1 1 d . . .
C35 C 0.4260(2) 0.60743(10) 0.21522(19) 0.0297(5) Uani 1 1 d . . .
H35 H 0.3922 0.6419 0.2120 0.036 Uiso 1 1 calc R . .
C36 C 0.5056(2) 0.59564(10) 0.15074(17) 0.0275(5) Uani 1 1 d . . .
H36 H 0.5258 0.6218 0.1063 0.033 Uiso 1 1 calc R . .
C37 C 0.6343(2) 0.53000(10) 0.08473(18) 0.0258(5) Uani 1 1 d . . .
C38 C 0.6984(2) 0.52055(10) 0.02493(18) 0.0288(5) Uani 1 1 d . . .
C39 C 0.7762(2) 0.51055(11) -0.04745(18) 0.0303(5) Uani 1 1 d . . .
C40 C 0.8466(3) 0.46334(12) -0.0393(2) 0.0388(6) Uani 1 1 d . . .
H40 H 0.8409 0.4378 0.0115 0.047 Uiso 1 1 calc R . .
C41 C 0.9252(3) 0.45445(13) -0.1068(2) 0.0425(7) Uani 1 1 d . . .
H41 H 0.9726 0.4232 -0.1008 0.051 Uiso 1 1 calc R . .
C42 C 0.9330(2) 0.49270(12) -0.18405(19) 0.0336(6) Uani 1 1 d . . .
C43 C 0.8619(2) 0.53882(13) -0.1925(2) 0.0386(6) Uani 1 1 d . . .
H43 H 0.8662 0.5641 -0.2441 0.046 Uiso 1 1 calc R . .
C44 C 0.7839(2) 0.54778(13) -0.1246(2) 0.0371(6) Uani 1 1 d . . .
H44 H 0.7365 0.5791 -0.1310 0.045 Uiso 1 1 calc R . .
C45 C 1.0149(2) 0.48281(12) -0.25312(19) 0.0342(6) Uani 1 1 d . . .
C46 C 1.0835(2) 0.47245(11) -0.30846(18) 0.0292(5) Uani 1 1 d . . .
C47 C 1.16219(19) 0.45838(10) -0.37737(18) 0.0239(5) Uani 1 1 d . . .
C48 C 1.1710(2) 0.49090(9) -0.46198(18) 0.0237(5) Uani 1 1 d . . .
H48 H 1.1281 0.5234 -0.4734 0.028 Uiso 1 1 calc R . .
C49 C 1.2441(2) 0.47448(10) -0.52884(18) 0.0250(5) Uani 1 1 d . . .
H49 H 1.2481 0.4964 -0.5857 0.030 Uiso 1 1 calc R . .
N50 N 1.30942(17) 0.42873(8) -0.51642(16) 0.0254(4) Uani 1 1 d . . .
C51 C 1.3023(2) 0.39760(10) -0.43397(19) 0.0273(5) Uani 1 1 d . . .
H51 H 1.3479 0.3658 -0.4237 0.033 Uiso 1 1 calc R . .
C52 C 1.2305(2) 0.41051(10) -0.36354(18) 0.0263(5) Uani 1 1 d . . .
H52 H 1.2277 0.3877 -0.3077 0.032 Uiso 1 1 calc R . .
C61 C 0.3947(7) 0.7500 0.3149(5) 0.0251(14) Uani 0.50 2 d SPD A 1
C62 C 0.5231(12) 0.7500 0.3134(8) 0.028(3) Uani 0.50 2 d SPD A 1
H62 H 0.5819 0.7500 0.3756 0.033 Uiso 0.50 2 calc SPR A 1
C63 C 0.5582(6) 0.7500 0.2188(6) 0.0307(15) Uani 0.50 2 d SPD A 1
C64 C 0.4724(6) 0.7500 0.1254(6) 0.0325(15) Uani 0.50 2 d SPD A 1
H64 H 0.4984 0.7500 0.0625 0.039 Uiso 0.50 2 calc SPR A 1
C65 C 0.3486(6) 0.7500 0.1248(6) 0.0306(14) Uani 0.50 2 d SPD A 1
H65 H 0.2913 0.7500 0.0616 0.037 Uiso 0.50 2 calc SPR A 1
C66 C 0.3093(6) 0.7500 0.2196(6) 0.0275(14) Uani 0.50 2 d SPD A 1
H66 H 0.2257 0.7500 0.2190 0.033 Uiso 0.50 2 calc SPR A 1
C67 C 0.3531(8) 0.7500 0.4175(7) 0.0313(16) Uani 0.50 2 d SPD A 1
H67A H 0.2702 0.7630 0.4063 0.047 Uiso 0.25 1 calc PR A 1
H67B H 0.4059 0.7731 0.4665 0.047 Uiso 0.25 1 calc PR A 1
H67C H 0.3570 0.7139 0.4448 0.047 Uiso 0.25 1 calc PR A 1
C68 C 0.6928(7) 0.7500 0.2221(7) 0.054(3) Uani 0.50 2 d SPD A 1
H68A H 0.7373 0.7487 0.2935 0.081 Uiso 0.50 2 calc SPR A 1
H68B H 0.7144 0.7823 0.1896 0.081 Uiso 0.25 1 calc PR A 1
H68C H 0.7135 0.7190 0.1853 0.081 Uiso 0.25 1 calc PR A 1
O101 O 0.691(2) 0.7500 0.6089(12) 0.170(8) Uani 0.50 2 d SPD B 1
H101 H 0.7416 0.7531 0.5722 0.254 Uiso 0.25 1 calc PR B 1
C102 C 0.7534(11) 0.7500 0.7178(8) 0.080(5) Uani 0.50 2 d SPD B 1
H10A H 0.8293 0.7296 0.7273 0.096 Uiso 0.25 1 calc PR B 1
H10B H 0.7018 0.7337 0.7603 0.096 Uiso 0.25 1 calc PR B 1
C103 C 0.7805(9) 0.8099(4) 0.7498(9) 0.101(4) Uani 0.50 1 d PD B 1
H10C H 0.8214 0.8117 0.8222 0.152 Uiso 0.50 1 calc PR B 1
H10D H 0.7047 0.8297 0.7395 0.152 Uiso 0.50 1 calc PR B 1
H10E H 0.8322 0.8255 0.7077 0.152 Uiso 0.50 1 calc PR B 1
C71 C 0.4717(6) 0.7500 0.3846(7) 0.0365(17) Uani 0.50 2 d SPD C 2
C72 C 0.5279(7) 0.7500 0.4919(7) 0.0398(18) Uani 0.50 2 d SPD C 2
H72 H 0.4799 0.7500 0.5419 0.048 Uiso 0.50 2 calc SPR C 2
C73 C 0.6528(7) 0.7500 0.5222(7) 0.0376(17) Uani 0.50 2 d SPD C 2
C74 C 0.7266(7) 0.7500 0.4504(7) 0.0408(19) Uani 0.50 2 d SPD C 2
H74 H 0.8117 0.7500 0.4725 0.049 Uiso 0.50 2 calc SPR C 2
C75 C 0.6729(7) 0.7500 0.3454(7) 0.0411(19) Uani 0.50 2 d SPD C 2
H75 H 0.7227 0.7500 0.2968 0.049 Uiso 0.50 2 calc SPR C 2
C76 C 0.5449(14) 0.7500 0.3100(14) 0.062(6) Uani 0.50 2 d SPD C 2
H76 H 0.5096 0.7500 0.2388 0.074 Uiso 0.50 2 calc SPR C 2
C77 C 0.3351(8) 0.7500 0.3514(11) 0.051(2) Uani 0.50 2 d SPD C 2
H77A H 0.3008 0.7295 0.4004 0.077 Uiso 0.25 1 calc PR C 2
H77B H 0.3112 0.7340 0.2832 0.077 Uiso 0.25 1 calc PR C 2
H77C H 0.3054 0.7865 0.3490 0.077 Uiso 0.25 1 calc PR C 2
C78 C 0.7061(11) 0.7500 0.6329(11) 0.058(4) Uani 0.50 2 d SPD C 2
H78A H 0.6957 0.7150 0.6615 0.088 Uiso 0.25 1 calc PR C 2
H78B H 0.6658 0.7767 0.6669 0.088 Uiso 0.25 1 calc PR C 2
H78C H 0.7921 0.7583 0.6440 0.088 Uiso 0.25 1 calc PR C 2
O81 O 0.1391(6) 0.1616(3) -0.0877(5) 0.0588(14) Uani 0.50 1 d PD D 1
H81 H 0.1065 0.1532 -0.1479 0.088 Uiso 0.50 1 calc PR D 1
C82 C 0.0472(14) 0.1834(5) -0.0358(8) 0.226(19) Uani 0.50 1 d PD D 1
H82A H -0.0311 0.1700 -0.0748 0.271 Uiso 0.50 1 calc PR D 1
H82B H 0.0467 0.2221 -0.0479 0.271 Uiso 0.50 1 calc PR D 1
C83 C 0.0437(8) 0.1765(5) 0.0803(7) 0.088(4) Uani 0.50 1 d PD D 1
H83A H -0.0274 0.1945 0.0942 0.133 Uiso 0.50 1 calc PR D 1
H83B H 0.1165 0.1919 0.1230 0.133 Uiso 0.50 1 calc PR D 1
H83C H 0.0397 0.1387 0.0960 0.133 Uiso 0.50 1 calc PR D 1
O91 O 0.0837(4) 0.3363(2) -0.0555(4) 0.0360(12) Uani 0.50 1 d PD E 2
H91 H 0.0543 0.3375 -0.1185 0.054 Uiso 0.50 1 calc PR E 2
C92 C -0.0133(9) 0.3324(5) 0.0002(9) 0.102(5) Uani 0.50 1 d PD E 2
H92A H -0.0674 0.3032 -0.0307 0.123 Uiso 0.50 1 calc PR E 2
H92B H -0.0606 0.3656 -0.0114 0.123 Uiso 0.50 1 calc PR E 2
C93 C 0.0217(18) 0.3227(5) 0.1163(8) 0.148(9) Uani 0.50 1 d PD E 2
H93A H -0.0512 0.3206 0.1440 0.222 Uiso 0.50 1 calc PR E 2
H93B H 0.0722 0.3520 0.1491 0.222 Uiso 0.50 1 calc PR E 2
H93C H 0.0666 0.2894 0.1297 0.222 Uiso 0.50 1 calc PR E 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
C6 C1 C6 123.2(3) 4_575 . ?
C5 C4 C5 120.5(4) . 4_575 ?
O10 C5 C4 121.5(3) . . ?
O10 C5 C6 117.7(2) . . ?
C4 C5 C6 120.9(2) . . ?
C5 C6 C1 117.3(2) . . ?
C5 C6 C7 119.23(19) . . ?
C1 C6 C7 123.2(2) . . ?
C12 C7 C6 115.05(17) . . ?
C12 C7 C8 112.07(19) . . ?
C6 C7 C8 108.9(2) . . ?
C12 C11 C16 123.9(2) . . ?
C11 C12 C13 117.1(2) . . ?
C11 C12 C7 122.19(19) . . ?
C13 C12 C7 120.54(19) . . ?
O19 C13 C14 121.0(2) . . ?
O19 C13 C12 118.3(2) . . ?
C14 C13 C12 120.74(19) . . ?
C15 C14 C13 120.3(2) . . ?
O20 C15 C14 120.84(19) . . ?
O20 C15 C16 118.54(18) . . ?
C14 C15 C16 120.6(2) . . ?
C11 C16 C15 117.38(19) . . ?
C11 C16 C17 122.69(19) . . ?
C15 C16 C17 119.93(19) . . ?
C22 C17 C16 110.15(16) . . ?
C22 C17 C18 111.65(17) . . ?
C16 C17 C18 112.99(18) . . ?
C22 C21 C22 124.2(3) 4_575 . ?
C21 C22 C23 116.8(2) . . ?
C21 C22 C17 121.0(2) . . ?
C23 C22 C17 122.09(19) . . ?
O29 C23 C24 116.9(2) . . ?
O29 C23 C22 122.11(19) . . ?
C24 C23 C22 121.0(2) . . ?
C23 C24 C23 120.1(3) 4_575 . ?
C36 C31 C32 118.1(2) . . ?
C36 C31 C37 119.9(2) . . ?
C32 C31 C37 122.0(2) . . ?
C33 C32 C31 118.3(2) . . ?
N34 C33 C32 124.2(2) . . ?
C33 N34 C35 116.9(2) . . ?
N34 C35 C36 123.6(2) . . ?
C35 C36 C31 118.8(2) . . ?
C38 C37 C31 177.0(3) . . ?
C37 C38 C39 178.6(3) . . ?
C44 C39 C40 119.3(2) . . ?
C44 C39 C38 120.5(3) . . ?
C40 C39 C38 120.1(2) . . ?
C41 C40 C39 120.3(3) . . ?
C40 C41 C42 119.8(3) . . ?
C43 C42 C41 119.5(2) . . ?
C43 C42 C45 121.4(2) . . ?
C41 C42 C45 119.0(3) . . ?
C42 C43 C44 120.5(2) . . ?
C39 C44 C43 120.5(3) . . ?
C46 C45 C42 177.2(3) . . ?
C45 C46 C47 177.5(3) . . ?
C48 C47 C52 117.6(2) . . ?
C48 C47 C46 121.4(2) . . ?
C52 C47 C46 121.0(2) . . ?
C49 C48 C47 119.2(2) . . ?
N50 C49 C48 123.6(2) . . ?
C49 N50 C51 117.3(2) . . ?
N50 C51 C52 123.2(2) . . ?
C51 C52 C47 119.1(2) . . ?
C66 C61 C62 118.5(7) . . ?
C66 C61 C67 120.9(7) . . ?
C62 C61 C67 120.6(7) . . ?
C63 C62 C61 119.3(9) . . ?
C62 C63 C64 121.3(8) . . ?
C62 C63 C68 116.9(8) . . ?
C64 C63 C68 121.8(6) . . ?
C65 C64 C63 120.5(6) . . ?
C64 C65 C66 119.8(6) . . ?
C61 C66 C65 120.5(6) . . ?
O101 C102 C103 106.9(6) . . ?
C76 C71 C72 119.6(9) . . ?
C76 C71 C77 120.5(11) . . ?
C72 C71 C77 119.9(9) . . ?
C73 C72 C71 119.8(7) . . ?
C72 C73 C74 121.6(8) . . ?
C72 C73 C78 117.7(8) . . ?
C74 C73 C78 120.6(8) . . ?
C73 C74 C75 119.1(7) . . ?
C74 C75 C76 121.6(10) . . ?
C75 C76 C71 118.2(13) . . ?
O81 C82 C83 126.3(10) . . ?
O91 C92 C93 117.7(9) . . ?
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) 4_575 ?
C1 C6 1.395(2) . ?
C4 C5 1.382(3) . ?
C4 C5 1.382(3) 4_575 ?
C5 O10 1.372(3) . ?
C5 C6 1.383(3) . ?
C6 C7 1.520(3) . ?
C7 C12 1.519(3) . ?
C7 C8 1.536(3) . ?
C11 C12 1.391(3) . ?
C11 C16 1.392(3) . ?
C12 C13 1.397(3) . ?
C13 O19 1.369(3) . ?
C13 C14 1.393(3) . ?
C14 C15 1.393(3) . ?
C15 O20 1.375(3) . ?
C15 C16 1.394(3) . ?
C16 C17 1.524(3) . ?
C17 C22 1.523(3) . ?
C17 C18 1.535(3) . ?
C21 C22 1.389(3) 4_575 ?
C21 C22 1.389(3) . ?
C22 C23 1.399(3) . ?
C23 O29 1.384(3) . ?
C23 C24 1.386(3) . ?
C24 C23 1.386(3) 4_575 ?
C31 C36 1.392(3) . ?
C31 C32 1.397(3) . ?
C31 C37 1.431(3) . ?
C32 C33 1.379(3) . ?
C33 N34 1.335(3) . ?
N34 C35 1.338(3) . ?
C35 C36 1.382(3) . ?
C37 C38 1.191(3) . ?
C38 C39 1.438(3) . ?
C39 C44 1.383(4) . ?
C39 C40 1.398(4) . ?
C40 C41 1.389(3) . ?
C41 C42 1.401(4) . ?
C42 C43 1.379(4) . ?
C42 C45 1.438(3) . ?
C43 C44 1.389(4) . ?
C45 C46 1.189(3) . ?
C46 C47 1.430(3) . ?
C47 C48 1.390(3) . ?
C47 C52 1.398(3) . ?
C48 C49 1.379(3) . ?
C49 N50 1.336(3) . ?
N50 C51 1.342(3) . ?
C51 C52 1.382(3) . ?
C61 C66 1.398(10) . ?
C61 C62 1.435(14) . ?
C61 C67 1.512(8) . ?
C62 C63 1.378(11) . ?
C63 C64 1.381(10) . ?
C63 C68 1.492(10) . ?
C64 C65 1.378(9) . ?
C65 C66 1.403(9) . ?
O101 C102 1.446(10) . ?
C102 C103 1.552(8) . ?
C71 C76 1.402(15) . ?
C71 C72 1.411(12) . ?
C71 C77 1.490(10) . ?
C72 C73 1.364(10) . ?
C73 C74 1.376(10) . ?
C73 C78 1.444(14) . ?
C74 C75 1.376(11) . ?
C75 C76 1.402(16) . ?
O81 C82 1.450(9) . ?
C82 C83 1.538(9) . ?
O91 C92 1.431(8) . ?
C92 C93 1.505(9) . ?
