#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/57/4505779.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_4505779
loop_
_publ_author_name
'Ma, Bao-Qing'
'Zhang, Yuegang'
'Coppens, Philip'
_publ_section_title
;
 Structural Variation and Supramolecular Isomerism in
 theC-Methylcalix[4]resorcinarene/Bipyridine System
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              7
_journal_page_last               13
_journal_paper_doi               10.1021/cg0155595
_journal_volume                  2
_journal_year                    2002
_chemical_formula_sum            'C59 H71 N4 O12.5'
_chemical_formula_weight         1036.20
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 105.517(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.608(3)
_cell_length_b                   16.8606(16)
_cell_length_c                   22.005(2)
_cell_measurement_temperature    90(1)
_cell_volume                     10942.2(18)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART CCD 1000'
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(1)
_diffrn_measured_fraction_theta_full 0.776
_diffrn_measured_fraction_theta_max 0.776
_diffrn_measurement_device_type  'SMART CCD 1000'
_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  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20765
_diffrn_reflns_theta_full        28.66
_diffrn_reflns_theta_max         28.66
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.088
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4424
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.00128(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         10936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0956P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                6577
_reflns_number_total             10936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0155595_s1.cif
_cod_data_source_block           Compound_5
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C59 H71 N4 O12.50'
_cod_database_code               4505779
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
O1 O 0.71621(5) 0.61588(12) 0.12076(8) 0.0221(5) Uani 1 1 d .
O2 O 0.60519(6) 0.62210(12) 0.23875(8) 0.0221(5) Uani 1 1 d .
H2 H 0.6278(12) 0.622(2) 0.2642(18) 0.048(11) Uiso 1 1 d .
O3 O 0.45809(6) 0.60819(12) 0.18627(9) 0.0214(4) Uani 1 1 d .
H3 H 0.4399(12) 0.616(2) 0.2128(18) 0.054(11) Uiso 1 1 d .
O4 O 0.46026(6) 0.89480(12) 0.18733(9) 0.0213(5) Uani 1 1 d .
H4 H 0.4433(14) 0.891(2) 0.213(2) 0.066(13) Uiso 1 1 d .
O5 O 0.60220(6) 0.86867(12) 0.24782(8) 0.0218(5) Uani 1 1 d .
H5 H 0.6242(12) 0.875(2) 0.2811(18) 0.048(10) Uiso 1 1 d .
O6 O 0.72236(5) 0.86313(12) 0.14519(8) 0.0194(4) Uani 1 1 d .
H6 H 0.7366(11) 0.835(2) 0.1892(17) 0.050(10) Uiso 1 1 d .
O7 O 0.72187(6) 0.90508(12) -0.05201(8) 0.0211(4) Uani 1 1 d .
H7 H 0.7449(11) 0.894(2) -0.0754(16) 0.041(9) Uiso 1 1 d .
O8 O 0.70595(6) 0.62249(12) -0.08200(8) 0.0202(4) Uani 1 1 d .
H8 H 0.7289(13) 0.630(2) -0.1002(19) 0.065(12) Uiso 1 1 d .
O9 O 0.37959(7) 0.74337(14) -0.04998(10) 0.0317(5) Uani 1 1 d .
H9 H 0.3993(16) 0.771(3) -0.066(2) 0.088(16) Uiso 1 1 d .
O10 O 0.72285(6) 0.88185(13) 0.76461(9) 0.0266(5) Uani 1 1 d .
H10 H 0.6971(15) 0.872(3) 0.774(2) 0.082(15) Uiso 1 1 d .
O11 O 0.32431(11) 0.6573(2) -0.14656(15) 0.0770(11) Uani 1 1 d .
O40 O 0.76342(7) 0.78385(18) 0.25070(11) 0.0346(6) Uani 1 1 d .
H400 H 0.7856(15) 0.803(3) 0.282(2) 0.072(14) Uiso 1 1 d .
H401 H 0.7675(15) 0.736(3) 0.245(2) 0.072(17) Uiso 1 1 d .
C1 C 0.67138(7) 0.61639(16) 0.12216(11) 0.0162(6) Uani 1 1 d .
C2 C 0.66080(8) 0.62178(17) 0.17929(12) 0.0183(6) Uani 1 1 d .
H2A H 0.6844(9) 0.6317(17) 0.2176(14) 0.025(8) Uiso 1 1 d .
C3 C 0.61592(8) 0.61760(17) 0.18223(11) 0.0172(6) Uani 1 1 d .
C4 C 0.58075(7) 0.60625(16) 0.12697(11) 0.0163(6) Uani 1 1 d .
C5 C 0.59266(8) 0.60429(16) 0.06979(12) 0.0157(6) Uani 1 1 d .
H5A H 0.5701(9) 0.5961(17) 0.0333(14) 0.026(8) Uiso 1 1 d .
C6 C 0.63742(8) 0.60941(16) 0.06478(11) 0.0153(5) Uani 1 1 d .
C7 C 0.53211(8) 0.59805(17) 0.13205(12) 0.0178(6) Uani 1 1 d .
H7A H 0.5334(9) 0.5596(17) 0.1718(13) 0.022(7) Uiso 1 1 d .
C8 C 0.50077(8) 0.5555(2) 0.07506(13) 0.0228(6) Uani 1 1 d .
H8C H 0.4958(9) 0.5849(17) 0.0399(14) 0.016(7) Uiso 1 1 d .
H8B H 0.5116(9) 0.498(2) 0.0691(13) 0.025(8) Uiso 1 1 d .
H8A H 0.4714(9) 0.5466(17) 0.0864(13) 0.021(7) Uiso 1 1 d .
C9 C 0.51220(7) 0.67739(17) 0.14495(11) 0.0175(6) Uani 1 1 d .
C10 C 0.47557(7) 0.67939(17) 0.17227(11) 0.0178(6) Uani 1 1 d .
C11 C 0.45752(8) 0.75121(18) 0.18555(11) 0.0190(6) Uani 1 1 d .
H11A H 0.4332(10) 0.7545(17) 0.2083(14) 0.028(8) Uiso 1 1 d .
C12 C 0.47655(8) 0.82265(17) 0.17335(11) 0.0176(6) Uani 1 1 d .
C13 C 0.51362(7) 0.82405(17) 0.14683(11) 0.0168(6) Uani 1 1 d .
C14 C 0.53009(8) 0.75048(17) 0.13302(11) 0.0176(6) Uani 1 1 d .
H14A H 0.5583(10) 0.7481(17) 0.1186(14) 0.029(8) Uiso 1 1 d .
C15 C 0.53431(8) 0.90294(17) 0.13548(12) 0.0179(6) Uani 1 1 d .
H15A H 0.5332(9) 0.9429(18) 0.1717(14) 0.027(8) Uiso 1 1 d .
C16 C 0.50544(9) 0.9422(2) 0.07472(13) 0.0234(7) Uani 1 1 d .
H16C H 0.5039(9) 0.9128(19) 0.0380(15) 0.027(8) Uiso 1 1 d .
H16B H 0.4734(10) 0.9484(18) 0.0765(14) 0.030(8) Uiso 1 1 d .
H16A H 0.5182(11) 0.999(2) 0.0685(15) 0.040(9) Uiso 1 1 d .
C17 C 0.58459(7) 0.89519(16) 0.13726(11) 0.0161(6) Uani 1 1 d .
C18 C 0.61656(8) 0.87579(17) 0.19374(11) 0.0171(6) Uani 1 1 d .
C19 C 0.66216(8) 0.86380(17) 0.19685(11) 0.0170(6) Uani 1 1 d .
H19A H 0.6843(8) 0.8463(16) 0.2378(12) 0.014(7) Uiso 1 1 d .
C20 C 0.67700(7) 0.87404(16) 0.14238(11) 0.0151(5) Uani 1 1 d .
C21 C 0.64696(8) 0.89700(16) 0.08535(11) 0.0156(5) Uani 1 1 d .
C22 C 0.60113(8) 0.90561(17) 0.08451(12) 0.0167(6) Uani 1 1 d .
H22A H 0.5794(10) 0.9203(19) 0.0460(16) 0.037(9) Uiso 1 1 d .
C23 C 0.66399(8) 0.91035(17) 0.02720(11) 0.0174(6) Uani 1 1 d .
H23A H 0.6923(10) 0.9386(19) 0.0429(14) 0.032(8) Uiso 1 1 d .
C24 C 0.63159(9) 0.96157(19) -0.02309(13) 0.0211(6) Uani 1 1 d .
H24C H 0.6002(10) 0.9318(19) -0.0448(14) 0.032(8) Uiso 1 1 d .
H24B H 0.6241(9) 1.0120(19) -0.0054(14) 0.025(8) Uiso 1 1 d .
H24A H 0.6427(9) 0.9748(18) -0.0587(14) 0.026(8) Uiso 1 1 d .
C25 C 0.67499(7) 0.83286(17) -0.00103(11) 0.0162(6) Uani 1 1 d .
C26 C 0.70387(8) 0.83319(17) -0.04138(11) 0.0174(6) Uani 1 1 d .
C27 C 0.71380(8) 0.76389(17) -0.06833(11) 0.0172(6) Uani 1 1 d .
H27A H 0.7345(9) 0.7644(17) -0.0968(13) 0.022(7) Uiso 1 1 d .
C28 C 0.69612(7) 0.69208(17) -0.05512(11) 0.0168(6) Uani 1 1 d .
C29 C 0.66815(7) 0.68810(16) -0.01363(11) 0.0160(6) Uani 1 1 d .
C30 C 0.65827(8) 0.75937(17) 0.01157(11) 0.0166(6) Uani 1 1 d .
H30A H 0.6402(9) 0.7593(16) 0.0423(13) 0.020(7) Uiso 1 1 d .
C31 C 0.64979(8) 0.60839(17) 0.00206(11) 0.0169(6) Uani 1 1 d .
H31A H 0.6741(8) 0.5689(16) 0.0067(11) 0.010(6) Uiso 1 1 d .
C32 C 0.61070(9) 0.5805(2) -0.05360(13) 0.0219(6) Uani 1 1 d .
H32C H 0.5846(10) 0.6159(18) -0.0648(13) 0.022(7) Uiso 1 1 d .
H32B H 0.6206(10) 0.5793(19) -0.0953(15) 0.034(8) Uiso 1 1 d .
H32A H 0.5987(9) 0.5302(19) -0.0456(13) 0.024(8) Uiso 1 1 d .
C33 C 0.81486(8) 0.93678(19) 0.62531(12) 0.0236(6) Uani 1 1 d .
H33A H 0.8370(10) 0.9840(19) 0.6449(15) 0.035(9) Uiso 1 1 d .
C34 C 0.78289(8) 0.94247(19) 0.56725(12) 0.0202(6) Uani 1 1 d .
H34A H 0.7799(9) 0.9901(19) 0.5443(14) 0.021(8) Uiso 1 1 d .
C35 C 0.75485(8) 0.87724(17) 0.54519(12) 0.0176(6) Uani 1 1 d .
C36 C 0.75850(8) 0.81144(19) 0.58414(12) 0.0202(6) Uani 1 1 d .
H36A H 0.7415(11) 0.764(2) 0.5780(15) 0.036(9) Uiso 1 1 d .
C37 C 0.79166(8) 0.81069(19) 0.64151(13) 0.0222(6) Uani 1 1 d .
H37A H 0.7945(9) 0.7627(17) 0.6702(13) 0.018(7) Uiso 1 1 d .
C38 C 0.72303(8) 0.87929(17) 0.48114(12) 0.0182(6) Uani 1 1 d .
C39 C 0.73658(9) 0.91188(18) 0.43050(12) 0.0219(6) Uani 1 1 d .
H39A H 0.7658(10) 0.9349(18) 0.4341(13) 0.027(8) Uiso 1 1 d .
C40 C 0.70695(9) 0.91101(18) 0.37062(13) 0.0238(6) Uani 1 1 d .
H40A H 0.7169(9) 0.9333(17) 0.3328(13) 0.022(7) Uiso 1 1 d .
C41 C 0.65173(8) 0.84938(18) 0.40734(12) 0.0225(6) Uani 1 1 d .
H41A H 0.6205(10) 0.8315(18) 0.3958(14) 0.030(8) Uiso 1 1 d .
C42 C 0.67927(8) 0.84762(18) 0.46866(12) 0.0203(6) Uani 1 1 d .
H42A H 0.6680(9) 0.8235(17) 0.5014(13) 0.018(7) Uiso 1 1 d .
C43 C 0.61364(9) 0.9278(2) 0.79406(14) 0.0298(7) Uani 1 1 d .
H43A H 0.6202(10) 0.979(2) 0.7816(14) 0.030(9) Uiso 1 1 d .
C44 C 0.57633(9) 0.9188(2) 0.81794(13) 0.0271(7) Uani 1 1 d .
H44A H 0.5573(9) 0.9658(19) 0.8202(13) 0.025(8) Uiso 1 1 d .
C45 C 0.56749(8) 0.84469(19) 0.83918(13) 0.0258(7) Uani 1 1 d .
C46 C 0.59608(9) 0.7821(2) 0.83436(15) 0.0305(7) Uani 1 1 d .
H46A H 0.5914(11) 0.734(2) 0.8455(16) 0.039(11) Uiso 1 1 d .
C47 C 0.63218(9) 0.7965(2) 0.80873(14) 0.0296(7) Uani 1 1 d .
H47A H 0.6532(10) 0.7532(18) 0.8053(14) 0.025(8) Uiso 1 1 d .
C48 C 0.52840(9) 0.83192(19) 0.86643(13) 0.0281(7) Uani 1 1 d .
C49 C 0.48674(9) 0.8663(2) 0.83937(14) 0.0339(8) Uani 1 1 d .
H49A H 0.4822(11) 0.909(2) 0.8013(17) 0.048(10) Uiso 1 1 d .
C50 C 0.45064(10) 0.8510(2) 0.86467(15) 0.0402(9) Uani 1 1 d .
H50A H 0.4228(13) 0.873(2) 0.8411(18) 0.059(11) Uiso 1 1 d .
C51 C 0.49500(10) 0.7757(2) 0.94372(16) 0.0391(8) Uani 1 1 d .
H51A H 0.4978(11) 0.746(2) 0.9827(17) 0.044(10) Uiso 1 1 d .
C52 C 0.53261(10) 0.7871(2) 0.92108(15) 0.0353(8) Uani 1 1 d .
H52A H 0.5645(12) 0.765(2) 0.9419(17) 0.050(10) Uiso 1 1 d .
C53 C 0.40501(10) 0.6974(2) 0.00303(15) 0.0365(8) Uani 1 1 d .
H53B H 0.4299(12) 0.662(2) -0.0112(18) 0.059(11) Uiso 1 1 d .
H53A H 0.4240(12) 0.737(2) 0.0379(19) 0.055(11) Uiso 1 1 d .
C54 C 0.37323(11) 0.6483(2) 0.02872(17) 0.0365(8) Uani 1 1 d .
H54C H 0.3510(12) 0.683(2) 0.0395(16) 0.043(10) Uiso 1 1 d .
H54B H 0.3605(12) 0.612(2) -0.0093(19) 0.057(11) Uiso 1 1 d .
H54A H 0.3917(12) 0.617(2) 0.0710(19) 0.056(11) Uiso 1 1 d .
C55 C 0.72061(9) 0.9357(2) 0.71285(13) 0.0260(7) Uani 1 1 d .
H55B H 0.7505(11) 0.9344(19) 0.7062(14) 0.035(9) Uiso 1 1 d .
H55A H 0.7169(10) 0.991(2) 0.7270(14) 0.030(9) Uiso 1 1 d .
C56 C 0.68247(10) 0.9154(3) 0.65585(15) 0.0320(8) Uani 1 1 d .
H56C H 0.6836(10) 0.9435(19) 0.6221(16) 0.029(8) Uiso 1 1 d .
H56B H 0.6539(12) 0.927(2) 0.6652(16) 0.048(10) Uiso 1 1 d .
H56A H 0.6848(12) 0.860(2) 0.6453(17) 0.050(12) Uiso 1 1 d .
C57 C 0.3561(4) 0.5962(4) -0.1624(3) 0.202(6) Uani 1 1 d .
H57A H 0.3861 0.6039 -0.1319 0.242 Uiso 1 1 calc R
H57B H 0.3451 0.5434 -0.1534 0.242 Uiso 1 1 calc R
C58 C 0.5000 0.4055(8) 0.2500 0.188(7) Uani 1 2 d S
C80 C 0.3629(5) 0.5921(7) -0.2156(7) 0.286(10) Uani 1 1 d .
H80A H 0.3833 0.5476 -0.2167 0.429 Uiso 1 1 calc R
H80B H 0.3767 0.6415 -0.2246 0.429 Uiso 1 1 calc R
H80C H 0.3339 0.5838 -0.2473 0.429 Uiso 1 1 calc R
O50 O 0.4683(3) 0.4275(5) 0.1983(3) 0.192(4) Uani 0.50 1 d P
C59 C 0.4683(3) 0.4275(5) 0.1983(3) 0.192(4) Uani 0.50 1 d P
N1 N 0.82023(7) 0.87224(15) 0.66167(10) 0.0227(5) Uani 1 1 d .
N2 N 0.66499(7) 0.87938(15) 0.35840(10) 0.0227(5) Uani 1 1 d .
N3 N 0.64140(7) 0.86803(17) 0.78903(11) 0.0276(6) Uani 1 1 d .
N4 N 0.45354(8) 0.80612(18) 0.91521(13) 0.0405(7) Uani 1 1 d .
H1 H 0.7359(15) 0.619(3) 0.164(2) 0.091(15) Uiso 1 1 d .
H11 H 0.3429(15) 0.693(3) -0.119(2) 0.074(14) 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
O1 C1 C2 119.8(2) . .
O1 C1 C6 118.6(2) . .
C2 C1 C6 121.6(2) . .
C1 C2 C3 120.8(2) . .
O2 C3 C2 121.2(2) . .
O2 C3 C4 118.6(2) . .
C2 C3 C4 120.2(2) . .
C5 C4 C3 117.2(2) . .
C5 C4 C7 123.8(2) . .
C3 C4 C7 119.0(2) . .
C4 C5 C6 124.2(2) . .
C5 C6 C1 115.8(2) . .
C5 C6 C31 123.6(2) . .
C1 C6 C31 120.6(2) . .
C9 C7 C4 112.3(2) . .
C9 C7 C8 111.5(2) . .
C4 C7 C8 112.9(2) . .
C14 C9 C10 117.0(2) . .
C14 C9 C7 122.7(2) . .
C10 C9 C7 120.2(2) . .
O3 C10 C11 120.6(2) . .
O3 C10 C9 118.3(2) . .
C11 C10 C9 121.1(2) . .
C10 C11 C12 120.0(2) . .
O4 C12 C11 121.6(2) . .
O4 C12 C13 117.2(2) . .
C11 C12 C13 121.2(2) . .
C14 C13 C12 116.8(2) . .
C14 C13 C15 123.2(2) . .
C12 C13 C15 120.0(2) . .
C9 C14 C13 123.8(2) . .
C13 C15 C17 112.3(2) . .
C13 C15 C16 110.5(2) . .
C17 C15 C16 113.4(2) . .
C22 C17 C18 116.4(2) . .
C22 C17 C15 123.5(2) . .
C18 C17 C15 120.0(2) . .
O5 C18 C19 119.4(2) . .
O5 C18 C17 118.6(2) . .
C19 C18 C17 122.0(2) . .
C18 C19 C20 119.3(2) . .
O6 C20 C21 119.2(2) . .
O6 C20 C19 119.7(2) . .
C21 C20 C19 121.1(2) . .
C20 C21 C22 117.1(2) . .
C20 C21 C23 120.3(2) . .
C22 C21 C23 122.6(2) . .
C17 C22 C21 124.0(2) . .
C21 C23 C25 112.3(2) . .
C21 C23 C24 112.8(2) . .
C25 C23 C24 111.0(2) . .
C30 C25 C26 116.9(2) . .
C30 C25 C23 123.2(2) . .
C26 C25 C23 119.8(2) . .
O7 C26 C27 121.9(2) . .
O7 C26 C25 117.2(2) . .
C27 C26 C25 120.9(2) . .
C26 C27 C28 120.3(2) . .
O8 C28 C27 120.6(2) . .
O8 C28 C29 118.4(2) . .
C27 C28 C29 121.0(2) . .
C30 C29 C28 116.8(2) . .
C30 C29 C31 122.5(2) . .
C28 C29 C31 120.7(2) . .
C29 C30 C25 123.9(2) . .
C6 C31 C29 112.9(2) . .
C6 C31 C32 113.3(2) . .
C29 C31 C32 110.0(2) . .
N1 C33 C34 123.4(3) . .
C33 C34 C35 118.7(3) . .
C36 C35 C34 118.2(2) . .
C36 C35 C38 121.9(2) . .
C34 C35 C38 119.8(2) . .
C35 C36 C37 119.1(3) . .
N1 C37 C36 122.7(3) . .
C42 C38 C39 117.7(2) . .
C42 C38 C35 121.9(2) . .
C39 C38 C35 120.4(2) . .
C40 C39 C38 119.6(2) . .
N2 C40 C39 122.7(3) . .
N2 C41 C42 123.5(2) . .
C41 C42 C38 118.9(2) . .
N3 C43 C44 123.6(3) . .
C45 C44 C43 118.7(3) . .
C44 C45 C46 118.3(3) . .
C44 C45 C48 121.1(3) . .
C46 C45 C48 120.6(3) . .
C47 C46 C45 118.9(3) . .
N3 C47 C46 123.3(3) . .
C49 C48 C52 117.4(3) . .
C49 C48 C45 120.9(3) . .
C52 C48 C45 121.7(3) . .
C48 C49 C50 119.4(3) . .
N4 C50 C49 124.0(3) . .
N4 C51 C52 123.1(3) . .
C51 C52 C48 119.4(3) . .
O9 C53 C54 109.7(2) . .
O10 C55 C56 112.1(3) . .
C80 C57 O11 122.1(6) . .
C59 C58 O50 0.0(9) 2_655 2_655
C59 C58 O50 147.6(13) 2_655 .
O50 C58 O50 147.6(13) 2_655 .
C33 N1 C37 117.6(2) . .
C41 N2 C40 117.6(2) . .
C47 N3 C43 117.2(3) . .
C50 N4 C51 116.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.381(3) .
O2 C3 1.371(3) .
O3 C10 1.382(3) .
O4 C12 1.380(3) .
O5 C18 1.380(3) .
O6 C20 1.385(3) .
O7 C26 1.377(3) .
O8 C28 1.383(3) .
O9 C53 1.442(4) .
O10 C55 1.444(4) .
O11 C57 1.522(9) .
C1 C2 1.383(3) .
C1 C6 1.409(3) .
C2 C3 1.394(3) .
C3 C4 1.405(3) .
C4 C5 1.401(3) .
C4 C7 1.529(3) .
C5 C6 1.406(3) .
C6 C31 1.526(3) .
C7 C9 1.528(4) .
C7 C8 1.538(4) .
C9 C14 1.401(4) .
C9 C10 1.407(3) .
C10 C11 1.394(4) .
C11 C12 1.395(4) .
C12 C13 1.408(3) .
C13 C14 1.402(4) .
C13 C15 1.522(4) .
C15 C17 1.535(3) .
C15 C16 1.541(4) .
C17 C22 1.396(3) .
C17 C18 1.400(3) .
C18 C19 1.394(3) .
C19 C20 1.402(3) .
C20 C21 1.397(3) .
C21 C22 1.406(3) .
C21 C23 1.522(3) .
C23 C25 1.523(4) .
C23 C24 1.538(4) .
C25 C30 1.396(4) .
C25 C26 1.411(3) .
C26 C27 1.381(4) .
C27 C28 1.388(4) .
C28 C29 1.411(3) .
C29 C30 1.390(4) .
C29 C31 1.531(4) .
C31 C32 1.539(3) .
C33 N1 1.335(4) .
C33 C34 1.389(4) .
C34 C35 1.400(4) .
C35 C36 1.388(4) .
C35 C38 1.484(3) .
C36 C37 1.392(4) .
C37 N1 1.353(4) .
C38 C42 1.399(3) .
C38 C39 1.401(4) .
C39 C40 1.385(4) .
C40 N2 1.350(3) .
C41 N2 1.347(3) .
C41 C42 1.387(4) .
C43 N3 1.341(4) .
C43 C44 1.387(4) .
C44 C45 1.386(4) .
C45 C46 1.392(4) .
C45 C48 1.490(4) .
C46 C47 1.390(4) .
C47 N3 1.337(4) .
C48 C49 1.382(4) .
C48 C52 1.397(4) .
C49 C50 1.388(4) .
C50 N4 1.329(4) .
C51 N4 1.357(4) .
C51 C52 1.384(4) .
C53 C54 1.499(5) .
C55 C56 1.507(4) .
C57 C80 1.242(11) .
C58 C59 1.335(9) 2_655
C58 O50 1.335(9) 2_655
C58 O50 1.335(9) .
