#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:43:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179593 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/57/4505778.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_4505778
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            'C79 H86 N3 O21'
_chemical_formula_weight         1413.51
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.087(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.735(2)
_cell_length_b                   27.419(6)
_cell_length_c                   18.398(4)
_cell_measurement_temperature    90(1)
_cell_volume                     6548(2)
_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 0.608
_diffrn_measured_fraction_theta_max 0.608
_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  0.1081
_diffrn_reflns_av_sigmaI/netI    0.1521
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54013
_diffrn_reflns_theta_full        33.72
_diffrn_reflns_theta_max         33.72
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.104
_exptl_crystal_colour            needle
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2996
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.804
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.0060(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1156
_refine_ls_number_reflns         15897
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1927
_refine_ls_R_factor_gt           0.0937
_refine_ls_shift/su_max          0.297
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1709P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2526
_refine_ls_wR_factor_ref         0.3065
_reflns_number_gt                6972
_reflns_number_total             15897
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0155595_s1.cif
_cod_data_source_block           Compound_4
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4505778
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.81444(9) -0.31157(4) 0.08909(7) 0.0379(4) Uani 1 1 d .
O2 O 0.80170(9) -0.18174(5) -0.07894(6) 0.0334(4) Uani 1 1 d .
H2A H 0.7880 -0.2057 -0.1072 0.050 Uiso 1 1 calc R
O3 O 1.06194(8) -0.11462(4) 0.10330(6) 0.0291(3) Uani 1 1 d .
H3B H 1.1245 -0.1136 0.1244 0.044 Uiso 1 1 calc R
O4 O 1.08818(8) 0.00507(4) 0.29840(6) 0.0259(3) Uani 1 1 d .
H4 H 1.1416(12) -0.0005(6) 0.3021(9) 0.031(5) Uiso 1 1 d .
O5 O 0.87529(8) 0.07742(4) 0.38519(6) 0.0260(3) Uani 1 1 d .
H5 H 0.8983(16) 0.0922(8) 0.4309(12) 0.069(7) Uiso 1 1 d .
O6 O 0.88034(8) -0.05798(4) 0.55332(6) 0.0250(3) Uani 1 1 d .
H6 H 0.9005(13) -0.0369(7) 0.5982(10) 0.050(6) Uiso 1 1 d .
O7 O 1.09723(8) -0.12482(4) 0.47071(6) 0.0249(3) Uani 1 1 d .
H7 H 1.1826(15) -0.1225(7) 0.4728(11) 0.067(7) Uiso 1 1 d .
O8 O 1.08220(8) -0.23661(4) 0.26694(6) 0.0262(3) Uani 1 1 d D
H8 H 1.1536(7) -0.2344(10) 0.2904(13) 0.108(10) Uiso 1 1 d D
O9 O 0.49716(10) -0.07899(4) -1.22757(7) 0.0381(4) Uani 1 1 d .
H9 H 0.5127(18) -0.0901(9) -1.1853(14) 0.092(9) Uiso 1 1 d .
O10 O 0.52444(9) 0.04560(5) -1.03954(6) 0.0376(4) Uani 1 1 d .
H10A H 0.5117 0.0219 -1.0171 0.056 Uiso 1 1 calc R
O11 O 0.72805(9) 0.11677(4) -1.13618(7) 0.0353(4) Uani 1 1 d .
H11B H 0.7872 0.1178 -1.1374 0.053 Uiso 1 1 calc R
O12 O 0.71366(8) 0.23805(4) -1.32070(6) 0.0281(3) Uani 1 1 d .
H12 H 0.686(2) 0.2584(11) -1.3302(16) 0.130(11) Uiso 1 1 d .
O13 O 0.45362(9) 0.32210(4) -1.48055(7) 0.0343(4) Uani 1 1 d .
H13 H 0.4778(18) 0.3357(9) -1.5034(14) 0.094(9) Uiso 1 1 d .
O14 O 0.43655(9) 0.19292(4) -1.66075(6) 0.0316(4) Uani 1 1 d .
H14 H 0.4345(13) 0.2179(6) -1.6913(10) 0.041(5) Uiso 1 1 d .
O15 O 0.69743(8) 0.12420(4) -1.48014(6) 0.0269(3) Uani 1 1 d .
H15 H 0.6692(11) 0.1358(6) -1.5094(9) 0.025(5) Uiso 1 1 d .
O16 O 0.70980(8) 0.00255(4) -1.29850(6) 0.0271(3) Uani 1 1 d .
H16D H 0.7704 0.0098 -1.2901 0.041 Uiso 1 1 calc R
O17 O 0.8038(2) -0.57986(12) -0.27761(16) 0.2289(13) Uani 1 1 d .
O18 O 0.62168(19) -0.60949(11) -0.23998(17) 0.0567(10) Uani 0.50 1 d P
O18' O 0.5594(3) -0.60925(12) -0.2572(2) 0.0813(13) Uani 0.50 1 d P
O19 O 0.81109(11) -0.37087(5) 0.19596(8) 0.0562(5) Uani 1 1 d .
O20' O 0.6916(6) -0.5923(2) -0.3409(3) 0.308(3) Uani 0.50 1 d P
O20 O 0.5929(7) -0.61414(18) -0.3759(3) 0.263(4) Uani 0.50 1 d P
C1 C 0.84855(11) -0.23009(6) 0.14644(9) 0.0231(4) Uani 1 1 d .
C2 C 0.82153(12) -0.26220(6) 0.08243(9) 0.0279(5) Uani 1 1 d .
C3 C 0.80539(12) -0.24482(7) 0.00888(9) 0.0283(5) Uani 1 1 d .
H3A H 0.7823(13) -0.2646(6) -0.0335(10) 0.043(5) Uiso 1 1 d .
C4 C 0.81496(12) -0.19600(7) -0.00386(9) 0.0271(5) Uani 1 1 d .
C5 C 0.83885(11) -0.16257(6) 0.05696(9) 0.0230(4) Uani 1 1 d .
C6 C 0.85464(11) -0.18087(6) 0.13012(9) 0.0237(4) Uani 1 1 d .
H6A H 0.8743(10) -0.1559(5) 0.1752(8) 0.018(4) Uiso 1 1 d .
C7 C 0.84438(12) -0.10754(6) 0.04287(9) 0.0251(5) Uani 1 1 d .
H7A H 0.8785(13) -0.1044(6) 0.0045(10) 0.040(5) Uiso 1 1 d .
C8 C 0.73513(13) -0.08736(7) 0.00620(10) 0.0328(5) Uani 1 1 d .
H8B H 0.7001(12) -0.0994(6) -0.0432(9) 0.038(5) Uiso 1 1 d .
H8A H 0.6893(12) -0.0899(6) 0.0383(9) 0.029(5) Uiso 1 1 d .
H8B H 0.7335(13) -0.0530(6) 0.0017(10) 0.041(5) Uiso 1 1 d .
C9 C 0.90734(11) -0.07984(6) 0.11405(9) 0.0220(4) Uani 1 1 d .
C10 C 1.01522(11) -0.08367(6) 0.14031(8) 0.0207(4) Uani 1 1 d .
C11 C 1.07470(12) -0.05646(6) 0.20236(9) 0.0228(4) Uani 1 1 d .
H11A H 1.1579(10) -0.0568(5) 0.2190(8) 0.013(4) Uiso 1 1 d .
C12 C 1.02842(11) -0.02439(6) 0.23925(8) 0.0204(4) Uani 1 1 d .
C13 C 0.92134(11) -0.02013(6) 0.21737(8) 0.0217(4) Uani 1 1 d .
C14 C 0.86459(12) -0.04846(6) 0.15493(9) 0.0236(4) Uani 1 1 d .
H14A H 0.7913(11) -0.0461(6) 0.1406(9) 0.025(4) Uiso 1 1 d .
C15 C 0.87165(12) 0.01458(6) 0.26008(9) 0.0257(5) Uani 1 1 d .
H15A H 0.9077(11) 0.0492(5) 0.2712(8) 0.019(4) Uiso 1 1 d .
C16 C 0.75711(13) 0.02509(7) 0.21381(10) 0.0364(5) Uani 1 1 d .
H16B H 0.7498(12) 0.0355(6) 0.1589(9) 0.040(5) Uiso 1 1 d .
H16A H 0.7376(15) 0.0507(7) 0.2363(11) 0.061(7) Uiso 1 1 d .
H16C H 0.7101(15) -0.0016(7) 0.2109(11) 0.063(7) Uiso 1 1 d .
C17 C 0.87918(11) -0.00396(6) 0.33985(8) 0.0216(4) Uani 1 1 d .
C18 C 0.87831(11) 0.02741(6) 0.39909(8) 0.0203(4) Uani 1 1 d .
C19 C 0.87843(11) 0.01006(6) 0.46994(8) 0.0195(4) Uani 1 1 d .
H19A H 0.8813(9) 0.0327(5) 0.5054(7) 0.007(4) Uiso 1 1 d .
C20 C 0.88002(11) -0.03967(6) 0.48342(8) 0.0209(4) Uani 1 1 d .
C21 C 0.88162(11) -0.07288(6) 0.42595(8) 0.0187(4) Uani 1 1 d .
C22 C 0.88093(11) -0.05368(6) 0.35577(8) 0.0210(4) Uani 1 1 d .
H22A H 0.8753(10) -0.0738(5) 0.3188(8) 0.016(4) Uiso 1 1 d .
C23 C 0.87935(12) -0.12731(6) 0.44016(8) 0.0219(4) Uani 1 1 d .
H23A H 0.9189(10) -0.1344(5) 0.4952(8) 0.016(4) Uiso 1 1 d .
C24 C 0.76824(12) -0.14331(6) 0.42616(9) 0.0284(5) Uani 1 1 d .
H24B H 0.7560(10) -0.1784(5) 0.4327(8) 0.017(4) Uiso 1 1 d .
H24A H 0.7212(9) -0.1379(5) 0.3735(7) 0.005(3) Uiso 1 1 d .
H24C H 0.7328(15) -0.1252(8) 0.4540(12) 0.069(7) Uiso 1 1 d .
C25 C 0.93299(11) -0.15644(6) 0.39435(8) 0.0195(4) Uani 1 1 d .
C26 C 1.03959(11) -0.15374(5) 0.41011(8) 0.0193(4) Uani 1 1 d .
C27 C 1.08933(11) -0.17946(6) 0.36678(8) 0.0208(4) Uani 1 1 d .
H27A H 1.1699(9) -0.1758(5) 0.3776(7) 0.004(3) Uiso 1 1 d .
C28 C 1.03257(11) -0.20946(6) 0.30780(8) 0.0208(4) Uani 1 1 d .
C29 C 0.92643(11) -0.21464(6) 0.29044(8) 0.0203(4) Uani 1 1 d .
C30 C 0.88018(11) -0.18768(6) 0.33347(9) 0.0222(4) Uani 1 1 d .
H30A H 0.8062(9) -0.1887(4) 0.3231(7) 0.000(3) Uiso 1 1 d .
C31 C 0.86685(12) -0.24992(6) 0.22705(9) 0.0235(4) Uani 1 1 d .
H31A H 0.9107(10) -0.2773(5) 0.2319(7) 0.009(4) Uiso 1 1 d .
C32 C 0.76310(12) -0.26443(6) 0.23606(9) 0.0294(5) Uani 1 1 d .
H32A H 0.7296(13) -0.2878(7) 0.2069(10) 0.045(6) Uiso 1 1 d .
H32C H 0.7729(12) -0.2751(6) 0.2794(9) 0.030(5) Uiso 1 1 d .
H32B H 0.7124(14) -0.2351(7) 0.2284(11) 0.055(6) Uiso 1 1 d .
C33 C 0.50226(12) 0.00461(6) -1.26350(9) 0.0223(4) Uani 1 1 d .
C34 C 0.50349(12) -0.03059(6) -1.20711(9) 0.0276(5) Uani 1 1 d .
C35 C 0.51160(13) -0.01605(6) -1.13287(9) 0.0298(5) Uani 1 1 d .
H35A H 0.5105(12) -0.0390(6) -1.0926(9) 0.034(5) Uiso 1 1 d .
C36 C 0.51611(12) 0.03276(6) -1.11373(9) 0.0266(5) Uani 1 1 d .
C37 C 0.51400(11) 0.06905(6) -1.16823(9) 0.0214(4) Uani 1 1 d .
C38 C 0.50707(11) 0.05336(6) -1.24170(9) 0.0218(4) Uani 1 1 d .
H38A H 0.5058(11) 0.0763(6) -1.2856(9) 0.023(4) Uiso 1 1 d .
C39 C 0.51363(12) 0.12381(6) -1.15043(9) 0.0260(5) Uani 1 1 d .
H39A H 0.5504(10) 0.1288(5) -1.0988(8) 0.011(4) Uiso 1 1 d .
C40 C 0.40336(13) 0.13959(7) -1.15769(10) 0.0339(5) Uani 1 1 d .
H40A H 0.3984(12) 0.1790(6) -1.1390(9) 0.033(5) Uiso 1 1 d .
H40B H 0.3574(14) 0.1387(7) -1.2105(11) 0.057(6) Uiso 1 1 d .
H40C H 0.3797(18) 0.1157(9) -1.1274(14) 0.097(9) Uiso 1 1 d .
C41 C 0.56323(12) 0.15483(6) -1.19794(9) 0.0230(4) Uani 1 1 d .
C42 C 0.66838(12) 0.14911(6) -1.18817(9) 0.0224(4) Uani 1 1 d .
C43 C 0.71607(12) 0.17687(6) -1.22998(9) 0.0243(5) Uani 1 1 d .
H43A H 0.7914(10) 0.1714(5) -1.2251(8) 0.014(4) Uiso 1 1 d .
C44 C 0.66066(11) 0.21176(6) -1.28194(8) 0.0212(4) Uani 1 1 d .
C45 C 0.55594(11) 0.21923(6) -1.29394(8) 0.0209(4) Uani 1 1 d .
C46 C 0.51056(12) 0.18987(6) -1.25109(8) 0.0220(4) Uani 1 1 d .
H46A H 0.4325(11) 0.1956(6) -1.2579(9) 0.027(4) Uiso 1 1 d .
C47 C 0.49710(12) 0.25674(6) -1.35325(9) 0.0229(4) Uani 1 1 d .
H47A H 0.5405(12) 0.2895(6) -1.3394(9) 0.032(5) Uiso 1 1 d .
C48 C 0.39391(12) 0.27135(6) -1.34380(9) 0.0273(5) Uani 1 1 d .
H48A H 0.3463(12) 0.2453(6) -1.3515(9) 0.034(5) Uiso 1 1 d .
H48C H 0.4087(11) 0.2827(6) -1.2876(9) 0.025(4) Uiso 1 1 d .
H48B H 0.3669(12) 0.2935(6) -1.3794(10) 0.036(5) Uiso 1 1 d .
C49 C 0.47998(11) 0.23985(6) -1.43576(8) 0.0209(4) Uani 1 1 d .
C50 C 0.45779(11) 0.27328(6) -1.49663(9) 0.0222(4) Uani 1 1 d .
C51 C 0.44216(12) 0.25811(6) -1.57101(9) 0.0234(4) Uani 1 1 d .
H51A H 0.4266(11) 0.2814(6) -1.6118(8) 0.023(4) Uiso 1 1 d .
C52 C 0.44871(12) 0.20913(6) -1.58735(9) 0.0239(5) Uani 1 1 d .
C53 C 0.47041(11) 0.17423(6) -1.52851(8) 0.0206(4) Uani 1 1 d .
C54 C 0.48439(11) 0.19074(6) -1.45473(8) 0.0202(4) Uani 1 1 d .
H54A H 0.4965(10) 0.1676(5) -1.4153(8) 0.013(4) Uiso 1 1 d .
C55 C 0.47077(12) 0.12052(6) -1.54861(8) 0.0217(4) Uani 1 1 d .
H55A H 0.4967(11) 0.1170(5) -1.5872(8) 0.020(4) Uiso 1 1 d .
C56 C 0.35976(13) 0.10285(6) -1.58587(9) 0.0282(5) Uani 1 1 d .
H56A H 0.3119(13) 0.1076(7) -1.5563(10) 0.047(6) Uiso 1 1 d .
H56C H 0.3648(12) 0.0648(6) -1.5996(9) 0.033(5) Uiso 1 1 d .
H56B H 0.3287(11) 0.1192(6) -1.6321(9) 0.025(4) Uiso 1 1 d .
C57 C 0.53256(11) 0.08928(6) -1.48048(9) 0.0208(4) Uani 1 1 d .
C58 C 0.64064(11) 0.09329(6) -1.45091(9) 0.0217(4) Uani 1 1 d .
C59 C 0.69809(12) 0.06427(6) -1.39034(9) 0.0223(4) Uani 1 1 d .
H59A H 0.7770(11) 0.0685(5) -1.3737(8) 0.021(4) Uiso 1 1 d .
C60 C 0.64836(11) 0.03088(6) -1.35773(8) 0.0214(4) Uani 1 1 d .
C61 C 0.54083(11) 0.02599(6) -1.38393(9) 0.0224(4) Uani 1 1 d .
C62 C 0.48759(11) 0.05597(6) -1.44463(9) 0.0220(4) Uani 1 1 d .
H62A H 0.4239(13) 0.0572(6) -1.4559(10) 0.040(5) Uiso 1 1 d .
C63 C 0.48778(11) -0.00978(6) -1.34595(9) 0.0231(4) Uani 1 1 d .
H63A H 0.5211(10) -0.0436(5) -1.3458(7) 0.012(4) Uiso 1 1 d .
C64 C 0.37254(12) -0.01537(6) -1.38920(9) 0.0271(5) Uani 1 1 d .
H64B H 0.3286(14) -0.0420(7) -1.3697(11) 0.058(6) Uiso 1 1 d .
H64A H 0.3547(11) -0.0233(5) -1.4423(8) 0.020(4) Uiso 1 1 d .
H64C H 0.3347(11) 0.0155(6) -1.3872(9) 0.024(4) Uiso 1 1 d .
C65 C 0.53728(14) -0.17813(7) -1.09505(11) 0.0364(6) Uani 1 1 d .
H65A H 0.5946 -0.1804 -1.1112 0.044 Uiso 1 1 calc R
C66 C 0.52592(13) -0.21284(6) -1.04339(10) 0.0317(5) Uani 1 1 d .
H66A H 0.5734(14) -0.2359(7) -1.0239(11) 0.055(6) Uiso 1 1 d .
C67 C 0.44363(13) -0.21052(6) -1.01630(9) 0.0282(5) Uani 1 1 d .
C68 C 0.37330(14) -0.17283(7) -1.04532(11) 0.0393(6) Uani 1 1 d .
H68A H 0.3074(17) -0.1663(8) -1.0217(13) 0.085(8) Uiso 1 1 d .
C69 C 0.39055(15) -0.14028(7) -1.09661(12) 0.0459(7) Uani 1 1 d .
H69A H 0.322(2) -0.1086(10) -1.1321(15) 0.122(10) Uiso 1 1 d .
C70 C 0.42979(12) -0.24647(6) -0.95930(9) 0.0278(5) Uani 1 1 d .
C71 C 0.50759(13) -0.27905(6) -0.92208(10) 0.0301(5) Uani 1 1 d .
H71A H 0.5747(13) -0.2757(6) -0.9255(10) 0.042(5) Uiso 1 1 d .
C72 C 0.49301(14) -0.31240(7) -0.86981(10) 0.0343(5) Uani 1 1 d .
H72A H 0.5511(12) -0.3348(6) -0.8427(9) 0.032(5) Uiso 1 1 d .
C73 C 0.33188(14) -0.28217(8) -0.88625(11) 0.0439(6) Uani 1 1 d .
H73A H 0.251(2) -0.2857(10) -0.8846(15) 0.109(10) Uiso 1 1 d .
C74 C 0.33964(13) -0.24859(7) -0.93930(11) 0.0351(6) Uani 1 1 d .
H74A H 0.29159(17) -0.22154(8) -0.97051(13) 0.038(5) Uiso 1 1 d .
N3 N 0.25975(17) -0.54954(8) -0.52207(13) 0.1776(9) Uiso 0.50 1 d PR
C75 C 0.26986(17) -0.51643(8) -0.57637(13) 0.1776(9) Uiso 1 1 d R
C76 C 0.36536(17) -0.49589(8) -0.56825(13) 0.1776(9) Uiso 1 1 d R
C77 C 0.45075(17) -0.50844(8) -0.50583(13) 0.1776(9) Uiso 1 1 d R
C78 C 0.44065(17) -0.54156(8) -0.45154(13) 0.1776(9) Uiso 1 1 d R
C79 C 0.34515(17) -0.56210(8) -0.45965(13) 0.1776(9) Uiso 1 1 d RD
N1 N 0.47197(12) -0.14234(5) -1.12255(9) 0.0372(5) Uani 1 1 d .
N2 N 0.40702(12) -0.31481(6) -0.85065(9) 0.0408(5) Uani 1 1 d .
H1 H 0.8237(14) -0.3208(7) 0.1421(11) 0.052(6) Uiso 1 1 d .
O21 O 0.4135(5) -0.6144(2) -0.3808(4) 0.387(4) Uiso 1 1 d D
N3' N 0.2343(6) -0.5659(3) -0.5002(5) 0.1776(9) Uiso 0.50 1 d P
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
O20 O20' O17 160.6(5) .
C6 C1 C2 116.15(14) .
C6 C1 C31 123.70(14) .
C2 C1 C31 120.15(15) .
O1 C2 C3 115.85(15) .
O1 C2 C1 123.20(15) .
C3 C2 C1 120.88(16) .
C4 C3 C2 120.64(15) .
C3 C4 O2 117.11(14) .
C3 C4 C5 120.83(15) .
O2 C4 C5 122.05(16) .
C6 C5 C4 117.42(15) .
C6 C5 C7 121.26(14) .
C4 C5 C7 121.30(14) .
C5 C6 C1 124.05(15) .
C9 C7 C8 113.51(14) .
C9 C7 C5 113.07(12) .
C8 C7 C5 109.47(13) .
C14 C9 C10 116.38(13) .
C14 C9 C7 123.63(14) .
C10 C9 C7 119.95(15) .
O3 C10 C11 119.79(14) .
O3 C10 C9 119.21(13) .
C11 C10 C9 121.00(15) .
C10 C11 C12 120.28(14) .
C11 C12 O4 120.33(13) .
C11 C12 C13 121.35(13) .
O4 C12 C13 118.30(14) .
C14 C13 C12 116.29(15) .
C14 C13 C15 123.13(14) .
C12 C13 C15 120.57(13) .
C9 C14 C13 124.62(14) .
C17 C15 C13 112.70(13) .
C17 C15 C16 109.13(15) .
C13 C15 C16 112.12(13) .
C18 C17 C22 116.37(15) .
C18 C17 C15 122.19(14) .
C22 C17 C15 121.32(14) .
C19 C18 C17 121.77(14) .
C19 C18 O5 120.05(14) .
C17 C18 O5 118.17(14) .
C20 C19 C18 120.07(14) .
O6 C20 C19 121.37(14) .
O6 C20 C21 118.10(14) .
C19 C20 C21 120.53(15) .
C22 C21 C20 117.22(14) .
C22 C21 C23 122.52(14) .
C20 C21 C23 120.20(14) .
C21 C22 C17 124.04(15) .
C25 C23 C21 112.42(14) .
C25 C23 C24 113.30(13) .
C21 C23 C24 109.23(13) .
C26 C25 C30 115.42(15) .
C26 C25 C23 121.54(13) .
C30 C25 C23 123.04(14) .
O7 C26 C25 118.76(14) .
O7 C26 C27 119.34(13) .
C25 C26 C27 121.90(13) .
C28 C27 C26 119.52(14) .
C27 C28 O8 119.65(14) .
C27 C28 C29 121.31(15) .
O8 C28 C29 118.98(13) .
C30 C29 C28 117.20(13) .
C30 C29 C31 122.95(14) .
C28 C29 C31 119.83(15) .
C29 C30 C25 124.60(14) .
C1 C31 C29 113.19(14) .
C1 C31 C32 109.49(12) .
C29 C31 C32 111.36(14) .
C38 C33 C34 117.17(15) .
C38 C33 C63 121.12(14) .
C34 C33 C63 121.54(14) .
O9 C34 C35 121.53(15) .
O9 C34 C33 118.29(15) .
C35 C34 C33 120.19(15) .
C36 C35 C34 120.71(16) .
O10 C36 C35 118.88(15) .
O10 C36 C37 120.08(15) .
C35 C36 C37 121.03(15) .
C38 C37 C36 116.92(15) .
C38 C37 C39 120.32(14) .
C36 C37 C39 122.69(15) .
C33 C38 C37 123.97(15) .
C41 C39 C37 112.85(14) .
C41 C39 C40 113.81(13) .
C37 C39 C40 109.14(13) .
C46 C41 C42 116.31(15) .
C46 C41 C39 123.95(15) .
C42 C41 C39 119.74(13) .
O11 C42 C43 117.43(14) .
O11 C42 C41 121.28(15) .
C43 C42 C41 121.27(14) .
C42 C43 C44 120.45(15) .
O12 C44 C43 116.94(14) .
O12 C44 C45 122.18(13) .
C43 C44 C45 120.88(16) .
C44 C45 C46 116.71(13) .
C44 C45 C47 119.29(15) .
C46 C45 C47 123.97(14) .
C41 C46 C45 124.37(15) .
C45 C47 C49 112.29(13) .
C45 C47 C48 112.80(14) .
C49 C47 C48 110.06(12) .
C54 C49 C50 116.53(14) .
C54 C49 C47 122.31(14) .
C50 C49 C47 121.17(14) .
O13 C50 C51 120.21(14) .
O13 C50 C49 118.55(14) .
C51 C50 C49 121.23(15) .
C50 C51 C52 120.53(15) .
O14 C52 C51 121.96(14) .
O14 C52 C53 117.60(14) .
C51 C52 C53 120.43(15) .
C54 C53 C52 117.43(15) .
C54 C53 C55 123.07(14) .
C52 C53 C55 119.38(14) .
C53 C54 C49 123.84(14) .
C53 C55 C57 112.92(12) .
C53 C55 C56 109.49(13) .
C57 C55 C56 113.26(14) .
C62 C57 C58 116.45(13) .
C62 C57 C55 123.13(13) .
C58 C57 C55 120.42(15) .
O15 C58 C59 114.93(13) .
O15 C58 C57 123.93(13) .
C59 C58 C57 121.11(15) .
C58 C59 C60 119.60(14) .
O16 C60 C59 116.87(13) .
O16 C60 C61 121.43(15) .
C59 C60 C61 121.70(13) .
C62 C61 C60 116.03(15) .
C62 C61 C63 123.12(14) .
C60 C61 C63 120.83(13) .
C57 C62 C61 125.08(14) .
C33 C63 C61 111.47(13) .
C33 C63 C64 108.74(14) .
C61 C63 C64 113.29(13) .
N1 C65 C66 124.0(2) .
C67 C66 C65 120.31(16) .
C66 C67 C68 116.28(17) .
C66 C67 C70 122.04(15) .
C68 C67 C70 121.68(18) .
C69 C68 C67 119.4(2) .
N1 C69 C68 124.26(18) .
C71 C70 C74 116.52(17) .
C71 C70 C67 121.03(17) .
C74 C70 C67 122.44(15) .
C72 C71 C70 120.20(18) .
N2 C72 C71 123.64(16) .
N2 C73 C74 124.12(19) .
C73 C74 C70 119.67(16) .
N3' N3 C75 159.7(6) .
N3' N3 C79 80.0(6) .
C75 N3 C79 120.0 .
C76 C75 N3 120.0 .
C75 C76 C77 120.0 .
C77 C77 C76 124.43(19) 3_644
C77 C77 C78 115.52(19) 3_644
C76 C77 C78 120.0 .
C79 C78 C77 120.0 .
C78 C79 N3 120.0 .
C78 C79 N3' 150.6(4) .
N3 C79 N3' 30.7(4) .
C65 N1 C69 115.74(17) .
C72 N2 C73 115.83(17) .
N3 N3' C79 69.3(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.366(2) .
O2 C4 1.389(2) .
O3 C10 1.372(2) .
O4 C12 1.3880(17) .
O5 C18 1.3929(19) .
O6 C20 1.3793(19) .
O7 C26 1.3859(17) .
O8 C28 1.385(2) .
O9 C34 1.374(2) .
O10 C36 1.378(2) .
O11 C42 1.3638(18) .
O12 C44 1.377(2) .
O13 C50 1.376(2) .
O14 C52 1.379(2) .
O15 C58 1.375(2) .
O16 C60 1.3791(17) .
O17 O20' 1.635(7) .
O18 O18' 0.810(4) .
O20' O20 1.428(10) .
C1 C6 1.391(2) .
C1 C2 1.419(2) .
C1 C31 1.521(2) .
C2 C3 1.382(2) .
C3 C4 1.373(3) .
C4 C5 1.400(2) .
C5 C6 1.386(2) .
C5 C7 1.537(2) .
C7 C9 1.516(2) .
C7 C8 1.533(2) .
C9 C14 1.393(2) .
C9 C10 1.404(2) .
C10 C11 1.385(2) .
C11 C12 1.386(2) .
C12 C13 1.397(2) .
C13 C14 1.395(2) .
C13 C15 1.530(2) .
C15 C17 1.524(2) .
C15 C16 1.551(2) .
C17 C18 1.392(2) .
C17 C22 1.393(2) .
C18 C19 1.387(2) .
C19 C20 1.385(2) .
C20 C21 1.401(2) .
C21 C22 1.392(2) .
C21 C23 1.517(2) .
C23 C25 1.516(2) .
C23 C24 1.527(2) .
C25 C26 1.398(2) .
C25 C30 1.408(2) .
C26 C27 1.399(2) .
C27 C28 1.382(2) .
C28 C29 1.394(2) .
C29 C30 1.380(2) .
C29 C31 1.530(2) .
C31 C32 1.540(2) .
C33 C38 1.391(2) .
C33 C34 1.413(2) .
C33 C63 1.516(2) .
C34 C35 1.392(3) .
C35 C36 1.380(2) .
C36 C37 1.406(2) .
C37 C38 1.392(2) .
C37 C39 1.537(2) .
C39 C41 1.530(2) .
C39 C40 1.538(2) .
C41 C46 1.393(2) .
C41 C42 1.405(2) .
C42 C43 1.389(2) .
C43 C44 1.390(2) .
C44 C45 1.397(2) .
C45 C46 1.407(2) .
C45 C47 1.525(2) .
C47 C49 1.530(2) .
C47 C48 1.536(2) .
C49 C54 1.397(2) .
C49 C50 1.402(2) .
C50 C51 1.378(2) .
C51 C52 1.386(2) .
C52 C53 1.402(2) .
C53 C54 1.383(2) .
C53 C55 1.519(2) .
C55 C57 1.526(2) .
C55 C56 1.532(2) .
C57 C62 1.384(2) .
C57 C58 1.408(2) .
C58 C59 1.387(2) .
C59 C60 1.390(2) .
C60 C61 1.402(2) .
C61 C62 1.387(2) .
C61 C63 1.521(2) .
C63 C64 1.529(2) .
C65 N1 1.314(2) .
C65 C66 1.389(3) .
C66 C67 1.378(3) .
C67 C68 1.396(2) .
C67 C70 1.496(3) .
C68 C69 1.375(3) .
C69 N1 1.353(3) .
C70 C71 1.389(2) .
C70 C74 1.404(3) .
C71 C72 1.388(3) .
C72 N2 1.340(3) .
C73 N2 1.361(2) .
C73 C74 1.371(3) .
N3 N3' 0.760(10) .
N3 C75 1.3900 .
N3 C79 1.3901 .
C75 C76 1.3899 .
C76 C77 1.3899 .
C77 C77 1.379(5) 3_644
C77 C78 1.3900 .
C78 C79 1.3899 .
C79 N3' 1.464(8) .
