#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:37:24 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179589 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/54/4505423.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_4505423
loop_
_publ_author_name
'Ma, Bao-Qing'
'Coppens, Philip'
_publ_section_title
;
 Variable Conformation of Benzophenone in a Series of Resorcinarene-Based
 Supramolecular Frameworks
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1377
_journal_paper_doi               10.1021/cg0499562
_journal_volume                  4
_journal_year                    2004
_chemical_formula_sum            'C74 H70 N5 O9'
_chemical_formula_weight         1173.35
_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                 129.094(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   43.736(12)
_cell_length_b                   12.632(4)
_cell_length_c                   28.391(5)
_cell_measurement_temperature    90(1)
_cell_volume                     12174(6)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_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 0.873
_diffrn_measured_fraction_theta_max 0.873
_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  0.1886
_diffrn_reflns_av_sigmaI/netI    0.1793
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            57326
_diffrn_reflns_theta_full        31.10
_diffrn_reflns_theta_max         31.10
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4968
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.00117(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         17101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.2081
_refine_ls_R_factor_gt           0.1063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0587P)²+37.6066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1995
_refine_ls_wR_factor_ref         0.2488
_reflns_number_gt                7728
_reflns_number_total             17101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0499562si20040122_042216.cif
_cod_data_source_block           c2c
_cod_original_cell_volume        12173(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4505423
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 0.22363(8) 0.4954(2) 0.74400(12) 0.0279(6) Uani 1 1 d .
O2 O 0.22549(9) 0.2068(2) 0.63613(12) 0.0314(6) Uani 1 1 d .
O3 O 0.19488(8) 0.2109(2) 0.51668(13) 0.0345(7) Uani 1 1 d .
O4 O 0.10364(10) 0.3920(3) 0.33523(14) 0.0412(8) Uani 1 1 d .
O5 O 0.04464(9) 0.5433(3) 0.28209(13) 0.0390(8) Uani 1 1 d .
O6 O 0.03806(8) 0.8284(2) 0.38757(12) 0.0298(6) Uani 1 1 d .
O7 O 0.09508(8) 0.8545(2) 0.50905(13) 0.0267(6) Uani 1 1 d .
O8 O 0.18877(8) 0.6903(2) 0.69686(11) 0.0285(6) Uani 1 1 d .
O9 O 0.18980(10) 0.8349(3) 0.44300(13) 0.0468(9) Uani 1 1 d .
C1 C 0.16248(11) 0.4230(3) 0.65803(15) 0.0212(8) Uani 1 1 d .
C2 C 0.20398(11) 0.4227(3) 0.69719(15) 0.0246(8) Uani 1 1 d .
C3 C 0.22487(11) 0.3506(3) 0.69041(16) 0.0245(8) Uani 1 1 d .
C4 C 0.20475(12) 0.2788(3) 0.64268(17) 0.0269(8) Uani 1 1 d .
C5 C 0.16362(12) 0.2771(3) 0.60137(17) 0.0253(8) Uani 1 1 d .
C6 C 0.14363(12) 0.3492(3) 0.61046(16) 0.0247(8) Uani 1 1 d .
C7 C 0.14162(13) 0.1985(3) 0.54784(18) 0.0294(9) Uani 1 1 d .
C8 C 0.10618(15) 0.1484(4) 0.5383(2) 0.0362(11) Uani 1 1 d .
C9 C 0.1186(2) 0.0884(5) 0.5940(2) 0.0532(15) Uani 1 1 d .
C10 C 0.13114(12) 0.2511(3) 0.49099(17) 0.0254(8) Uani 1 1 d .
C11 C 0.15809(11) 0.2553(3) 0.47934(17) 0.0255(8) Uani 1 1 d .
C12 C 0.14786(12) 0.3032(3) 0.42723(18) 0.0272(8) Uani 1 1 d .
C13 C 0.11062(12) 0.3468(3) 0.38522(17) 0.0279(9) Uani 1 1 d .
C14 C 0.08247(11) 0.3425(3) 0.39405(17) 0.0259(8) Uani 1 1 d .
C15 C 0.09417(12) 0.2957(3) 0.44750(17) 0.0264(8) Uani 1 1 d .
C16 C 0.04075(12) 0.3870(4) 0.34812(18) 0.0324(10) Uani 1 1 d .
C17 C 0.00946(13) 0.3222(4) 0.3447(2) 0.0511(14) Uani 1 1 d .
H17A H 0.0184 0.3085 0.3853 0.061 Uiso 1 1 calc R
H17B H -0.0151 0.3615 0.3225 0.061 Uiso 1 1 calc R
C18 C 0.0034(2) 0.2235(6) 0.3143(4) 0.0323(19) Uani 0.50 1 d P
H18A H -0.0163 0.1827 0.3113 0.048 Uiso 1 1 calc R
H18B H 0.0276 0.1845 0.3369 0.048 Uiso 1 1 calc R
H18C H -0.0053 0.2377 0.2743 0.048 Uiso 1 1 calc R
C18' C -0.0315(2) 0.3250(8) 0.2984(4) 0.039(2) Uani 0.50 1 d P
C19 C 0.03955(11) 0.5042(3) 0.35859(16) 0.0283(9) Uani 1 1 d .
C20 C 0.04170(11) 0.5790(4) 0.32451(16) 0.0315(10) Uani 1 1 d .
C21 C 0.04111(12) 0.6871(4) 0.33385(17) 0.0310(9) Uani 1 1 d .
C22 C 0.03875(11) 0.7207(3) 0.37812(16) 0.0265(8) Uani 1 1 d .
C23 C 0.03699(10) 0.6494(3) 0.41379(16) 0.0234(8) Uani 1 1 d .
C24 C 0.03707(11) 0.5414(3) 0.40248(16) 0.0249(8) Uani 1 1 d .
C25 C 0.03528(10) 0.6872(3) 0.46327(15) 0.0200(7) Uani 1 1 d .
C26 C 0.00319(11) 0.6281(3) 0.46014(17) 0.0236(8) Uani 1 1 d .
C27 C -0.00573(12) 0.6772(4) 0.49917(19) 0.0278(9) Uani 1 1 d .
C28 C 0.07660(10) 0.6846(3) 0.52560(15) 0.0188(7) Uani 1 1 d .
C29 C 0.10331(11) 0.7676(3) 0.54415(16) 0.0221(8) Uani 1 1 d .
C30 C 0.14039(11) 0.7668(3) 0.60131(16) 0.0232(8) Uani 1 1 d .
C31 C 0.15152(10) 0.6832(3) 0.64021(15) 0.0210(7) Uani 1 1 d .
C32 C 0.12665(10) 0.5971(3) 0.62405(15) 0.0205(7) Uani 1 1 d .
C33 C 0.08940(10) 0.6005(3) 0.56631(15) 0.0194(7) Uani 1 1 d .
C34 C 0.13962(11) 0.5020(3) 0.66584(16) 0.0230(8) Uani 1 1 d .
C35 C 0.10642(12) 0.4502(4) 0.66237(19) 0.0314(9) Uani 1 1 d .
C36 C 0.08764(14) 0.5243(4) 0.6800(2) 0.0373(11) Uani 1 1 d .
C37 C 0.43783(14) 0.5204(4) 0.6975(2) 0.0396(11) Uani 1 1 d .
C38 C 0.41334(13) 0.4669(4) 0.7034(2) 0.0358(10) Uani 1 1 d .
C39 C 0.37536(12) 0.4405(3) 0.65114(18) 0.0281(9) Uani 1 1 d .
C40 C 0.36506(14) 0.4693(3) 0.59522(19) 0.0320(9) Uani 1 1 d .
C41 C 0.39229(14) 0.5225(4) 0.5941(2) 0.0356(10) Uani 1 1 d .
C42 C 0.34673(12) 0.3869(3) 0.65500(17) 0.0283(9) Uani 1 1 d .
C43 C 0.35840(14) 0.3151(3) 0.70090(19) 0.0319(9) Uani 1 1 d .
C44 C 0.33066(13) 0.2704(3) 0.7034(2) 0.0322(9) Uani 1 1 d .
C45 C 0.28068(14) 0.3600(4) 0.6186(2) 0.0374(10) Uani 1 1 d .
C46 C 0.30632(13) 0.4092(4) 0.61278(19) 0.0346(10) Uani 1 1 d .
C47 C 0.18254(13) 1.0079(4) 0.23323(19) 0.0345(10) Uani 1 1 d .
C48 C 0.15584(13) 0.9633(4) 0.23822(19) 0.0343(10) Uani 1 1 d .
C49 C 0.16050(12) 0.8569(3) 0.25571(17) 0.0304(9) Uani 1 1 d .
C50 C 0.19227(12) 0.8010(4) 0.26791(18) 0.0299(9) Uani 1 1 d .
C51 C 0.21750(13) 0.8517(3) 0.26143(19) 0.0327(9) Uani 1 1 d .
C52 C 0.13113(12) 0.8037(3) 0.25784(17) 0.0309(9) Uani 1 1 d .
C53 C 0.09095(12) 0.8180(4) 0.21191(19) 0.0344(10) Uani 1 1 d .
C54 C 0.06464(14) 0.7618(4) 0.2130(2) 0.0396(11) Uani 1 1 d .
C55 C 0.11423(14) 0.6818(5) 0.3023(2) 0.0455(12) Uani 1 1 d .
C56 C 0.14296(14) 0.7342(4) 0.30449(19) 0.0396(11) Uani 1 1 d .
C57 C 0.01826(14) 0.9627(4) 0.6225(2) 0.0404(11) Uani 1 1 d .
C58 C -0.00271(14) 1.0004(4) 0.5642(2) 0.0371(10) Uani 1 1 d .
C59 C 0.01034(12) 0.9793(3) 0.53133(18) 0.0298(9) Uani 1 1 d .
C60 C 0.04440(12) 0.9178(3) 0.56057(18) 0.0313(9) Uani 1 1 d .
C61 C 0.06309(13) 0.8825(3) 0.6194(2) 0.0332(10) Uani 1 1 d .
C62 C 0.16553(14) 0.5544(4) 0.5375(2) 0.0384(11) Uani 1 1 d .
C63 C 0.20369(14) 0.5913(4) 0.5814(2) 0.0351(10) Uani 1 1 d .
C64 C 0.21651(12) 0.6815(3) 0.56993(18) 0.0284(9) Uani 1 1 d .
C65 C 0.19152(12) 0.7329(3) 0.51386(17) 0.0294(9) Uani 1 1 d .
C66 C 0.20530(13) 0.8203(3) 0.49616(19) 0.0333(9) Uani 1 1 d .
C67 C 0.23966(12) 0.8882(3) 0.54376(18) 0.0293(9) Uani 1 1 d .
C68 C 0.26528(13) 0.9205(3) 0.5334(2) 0.0348(10) Uani 1 1 d .
C69 C 0.29727(15) 0.9842(4) 0.5746(2) 0.0410(11) Uani 1 1 d .
C70 C 0.30361(15) 1.0181(4) 0.6269(2) 0.0445(12) Uani 1 1 d .
C71 C 0.27757(14) 0.9887(4) 0.6370(2) 0.0392(11) Uani 1 1 d .
C72 C 0.24553(13) 0.9220(3) 0.59568(19) 0.0320(9) Uani 1 1 d .
C73 C 0.14028(13) 0.6055(4) 0.4825(2) 0.0375(10) Uani 1 1 d .
C74 C 0.15312(13) 0.6941(4) 0.4709(2) 0.0359(10) Uani 1 1 d .
N1 N 0.42854(11) 0.5492(3) 0.64460(17) 0.0358(8) Uani 1 1 d .
N2 N 0.29172(11) 0.2908(3) 0.66289(15) 0.0326(8) Uani 1 1 d .
N3 N 0.21323(10) 0.9529(3) 0.24417(15) 0.0357(9) Uani 1 1 d .
N4 N 0.07562(11) 0.6926(3) 0.25718(16) 0.0411(10) Uani 1 1 d .
N5 N 0.05119(11) 0.9042(3) 0.65148(16) 0.0381(9) Uani 1 1 d .
H34A H 0.1585(10) 0.530(3) 0.7093(15) 0.013(9) Uiso 1 1 d .
H7A H 0.1581(13) 0.137(4) 0.5550(19) 0.041(13) Uiso 1 1 d .
H27B H -0.0276(11) 0.639(3) 0.4944(16) 0.023(10) Uiso 1 1 d .
H3A H 0.2545(11) 0.351(3) 0.7198(16) 0.019(10) Uiso 1 1 d .
H15A H 0.0753(11) 0.298(3) 0.4549(16) 0.017(9) Uiso 1 1 d .
H68A H 0.2598(11) 0.905(3) 0.4945(17) 0.021(10) Uiso 1 1 d .
H25A H 0.0265(11) 0.764(3) 0.4544(16) 0.021(10) Uiso 1 1 d .
H24A H 0.0352(13) 0.495(4) 0.427(2) 0.042(13) Uiso 1 1 d .
H26B H 0.0113(11) 0.550(3) 0.4697(17) 0.025(10) Uiso 1 1 d .
H33A H 0.0696(11) 0.532(3) 0.5511(16) 0.025(10) Uiso 1 1 d .
H57A H 0.0097(15) 0.977(4) 0.645(2) 0.055(15) Uiso 1 1 d .
H27A H -0.0144(13) 0.752(4) 0.4873(19) 0.039(13) Uiso 1 1 d .
H30A H 0.1601(11) 0.833(3) 0.6121(16) 0.022(10) Uiso 1 1 d .
H12A H 0.1655(11) 0.310(3) 0.4165(16) 0.023(10) Uiso 1 1 d .
H6A H 0.1142(12) 0.345(3) 0.5814(18) 0.028(11) Uiso 1 1 d .
H45A H 0.2520(14) 0.370(4) 0.588(2) 0.045(13) Uiso 1 1 d .
H26A H -0.0216(15) 0.624(4) 0.416(2) 0.058(15) Uiso 1 1 d .
H64A H 0.2452(13) 0.708(4) 0.6014(19) 0.040(12) Uiso 1 1 d .
H36A H 0.0748(14) 0.594(4) 0.652(2) 0.048(14) Uiso 1 1 d .
H35A H 0.0866(13) 0.418(4) 0.621(2) 0.041(13) Uiso 1 1 d .
H37A H 0.4681(12) 0.548(3) 0.7366(18) 0.030(11) Uiso 1 1 d .
H16A H 0.0357(13) 0.375(4) 0.311(2) 0.041(13) Uiso 1 1 d .
H51A H 0.2395(12) 0.821(3) 0.2707(17) 0.023(10) Uiso 1 1 d .
H72A H 0.2282(10) 0.907(3) 0.6045(15) 0.014(9) Uiso 1 1 d .
H41A H 0.3829(12) 0.542(3) 0.5534(19) 0.035(12) Uiso 1 1 d .
H27C H 0.0199(13) 0.676(3) 0.547(2) 0.040(12) Uiso 1 1 d .
H36B H 0.0698(13) 0.489(3) 0.6834(18) 0.032(12) Uiso 1 1 d .
H8B H 0.0927(16) 0.098(4) 0.502(2) 0.067(16) Uiso 1 1 d .
H36C H 0.1062(10) 0.548(3) 0.7187(16) 0.009(8) Uiso 1 1 d .
H44A H 0.3382(11) 0.229(3) 0.7350(17) 0.020(10) Uiso 1 1 d .
H8A H 0.0872(14) 0.199(4) 0.528(2) 0.048(15) Uiso 1 1 d .
H21A H 0.0436(11) 0.737(3) 0.3104(16) 0.019(10) Uiso 1 1 d .
H1 H 0.2462(14) 0.500(4) 0.752(2) 0.033(12) Uiso 1 1 d .
H56A H 0.1690(16) 0.724(4) 0.336(2) 0.054(15) Uiso 1 1 d .
H6 H 0.0468(14) 0.872(4) 0.374(2) 0.044(14) Uiso 1 1 d .
H46A H 0.2975(14) 0.460(4) 0.583(2) 0.051(15) Uiso 1 1 d .
H48A H 0.1336(12) 1.005(3) 0.2296(17) 0.027(11) Uiso 1 1 d .
H60A H 0.0557(13) 0.900(4) 0.539(2) 0.046(13) Uiso 1 1 d .
H61A H 0.0837(16) 0.834(4) 0.632(2) 0.067(17) Uiso 1 1 d .
H74A H 0.1381(12) 0.732(3) 0.4331(18) 0.025(11) Uiso 1 1 d .
H73A H 0.1113(15) 0.581(4) 0.452(2) 0.053(14) Uiso 1 1 d .
H55A H 0.1248(15) 0.635(4) 0.334(2) 0.061(16) Uiso 1 1 d .
H54A H 0.0385(14) 0.781(4) 0.181(2) 0.040(13) Uiso 1 1 d .
H7 H 0.0766(13) 0.835(3) 0.4709(19) 0.029(12) Uiso 1 1 d .
H9C H 0.0930(17) 0.066(5) 0.587(2) 0.067(17) Uiso 1 1 d .
H3 H 0.2007(14) 0.195(4) 0.554(2) 0.047(14) Uiso 1 1 d .
H9B H 0.1299(14) 0.134(4) 0.628(2) 0.043(13) Uiso 1 1 d .
H63A H 0.2205(13) 0.551(4) 0.620(2) 0.042(13) Uiso 1 1 d .
H53A H 0.0806(14) 0.864(4) 0.175(2) 0.055(15) Uiso 1 1 d .
H43A H 0.3840(13) 0.295(3) 0.7280(19) 0.031(12) Uiso 1 1 d .
H71A H 0.2782(16) 1.016(4) 0.674(2) 0.070(17) Uiso 1 1 d .
H9A H 0.1429(17) 0.022(5) 0.606(3) 0.080(19) Uiso 1 1 d .
H62A H 0.1582(14) 0.499(4) 0.549(2) 0.047(14) Uiso 1 1 d .
H35B H 0.1169(13) 0.389(4) 0.6863(19) 0.034(12) Uiso 1 1 d .
H50A H 0.1970(12) 0.731(4) 0.2788(18) 0.032(12) Uiso 1 1 d .
H47A H 0.1826(14) 1.075(4) 0.221(2) 0.049(15) Uiso 1 1 d .
H2 H 0.254(2) 0.226(5) 0.654(3) 0.10(2) Uiso 1 1 d .
H40A H 0.3356(14) 0.455(4) 0.555(2) 0.042(13) Uiso 1 1 d .
H58A H -0.0301(18) 1.042(5) 0.543(3) 0.09(2) Uiso 1 1 d .
H70A H 0.3287(17) 1.064(5) 0.656(2) 0.071(17) Uiso 1 1 d .
H69A H 0.3138(14) 1.007(4) 0.565(2) 0.045(13) Uiso 1 1 d .
H5 H 0.0541(18) 0.593(5) 0.273(3) 0.08(2) Uiso 1 1 d .
H8 H 0.197(2) 0.613(7) 0.716(4) 0.15(3) Uiso 1 1 d .
H38A H 0.4219(13) 0.453(4) 0.744(2) 0.040(13) Uiso 1 1 d .
H4 H 0.0796(16) 0.429(5) 0.313(2) 0.066(17) 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_3
C6 C1 C2 116.1(4) .
C6 C1 C34 122.3(3) .
C2 C1 C34 121.6(3) .
O1 C2 C3 120.4(3) .
O1 C2 C1 117.9(3) .
C3 C2 C1 121.8(3) .
C2 C3 C4 119.8(4) .
O2 C4 C3 119.8(4) .
O2 C4 C5 119.0(3) .
C3 C4 C5 121.2(4) .
C6 C5 C4 117.4(4) .
C6 C5 C7 121.9(4) .
C4 C5 C7 120.7(4) .
C5 C6 C1 123.7(4) .
C10 C7 C8 113.5(3) .
C10 C7 C5 110.3(3) .
C8 C7 C5 111.9(3) .
C9 C8 C7 111.5(4) .
C15 C10 C11 116.8(3) .
C15 C10 C7 121.4(4) .
C11 C10 C7 121.8(4) .
O3 C11 C12 115.8(4) .
O3 C11 C10 123.4(3) .
C12 C11 C10 120.7(4) .
C11 C12 C13 120.3(4) .
O4 C13 C12 115.4(3) .
O4 C13 C14 123.5(4) .
C12 C13 C14 121.1(4) .
C15 C14 C13 116.8(4) .
C15 C14 C16 120.4(4) .
C13 C14 C16 122.8(3) .
C14 C15 C10 124.2(4) .
C19 C16 C14 111.2(3) .
C19 C16 C17 113.0(4) .
C14 C16 C17 113.1(4) .
C18 C17 C16 108.5(5) .
C20 C19 C24 117.8(4) .
C20 C19 C16 119.9(3) .
C24 C19 C16 122.3(4) .
O5 C20 C21 120.9(4) .
O5 C20 C19 118.2(4) .
C21 C20 C19 120.9(4) .
C22 C21 C20 119.5(4) .
O6 C22 C21 119.7(4) .
O6 C22 C23 118.3(3) .
C21 C22 C23 121.9(4) .
C22 C23 C24 117.0(3) .
C22 C23 C25 121.6(4) .
C24 C23 C25 121.5(3) .
C19 C24 C23 122.9(4) .
C23 C25 C28 110.3(3) .
C23 C25 C26 111.5(3) .
C28 C25 C26 115.0(3) .
C27 C26 C25 113.8(3) .
C33 C28 C29 116.9(3) .
C33 C28 C25 122.2(3) .
C29 C28 C25 120.8(3) .
O7 C29 C30 115.6(3) .
O7 C29 C28 123.5(3) .
C30 C29 C28 120.9(3) .
C31 C30 C29 120.2(3) .
C30 C31 O8 116.2(3) .
C30 C31 C32 121.8(3) .
O8 C31 C32 122.1(3) .
C31 C32 C33 116.7(3) .
C31 C32 C34 121.9(3) .
C33 C32 C34 121.4(3) .
C28 C33 C32 123.5(3) .
C32 C34 C1 111.0(3) .
C32 C34 C35 114.4(3) .
C1 C34 C35 113.1(3) .
C36 C35 C34 113.6(4) .
N1 C37 C38 124.6(4) .
C37 C38 C39 119.0(4) .
C40 C39 C38 117.3(4) .
C40 C39 C42 121.2(4) .
C38 C39 C42 121.4(4) .
C41 C40 C39 119.1(4) .
N1 C41 C40 123.3(4) .
C43 C42 C46 116.8(4) .
C43 C42 C39 122.4(4) .
C46 C42 C39 120.8(4) .
C44 C43 C42 119.9(4) .
N2 C44 C43 123.8(4) .
N2 C45 C46 124.4(4) .
C45 C46 C42 119.2(4) .
N3 C47 C48 122.9(4) .
C47 C48 C49 118.9(4) .
C50 C49 C48 118.2(4) .
C50 C49 C52 120.9(4) .
C48 C49 C52 120.8(4) .
C51 C50 C49 119.1(4) .
N3 C51 C50 123.4(4) .
C56 C52 C53 117.8(4) .
C56 C52 C49 120.9(4) .
C53 C52 C49 121.2(4) .
C54 C53 C52 119.7(4) .
N4 C54 C53 123.2(4) .
N4 C55 C56 123.8(5) .
C55 C56 C52 118.5(4) .
N5 C57 C58 124.8(4) .
C57 C58 C59 119.7(4) .
C58 C59 C60 116.3(4) .
C58 C59 C59 122.3(5) 5_576
C60 C59 C59 121.4(5) 5_576
C61 C60 C59 119.4(4) .
N5 C61 C60 124.6(4) .
C73 C62 C63 120.7(4) .
C62 C63 C64 119.7(4) .
C63 C64 C65 120.3(4) .
C64 C65 C74 118.4(4) .
C64 C65 C66 122.4(4) .
C74 C65 C66 118.9(4) .
O9 C66 C65 120.2(4) .
O9 C66 C67 119.2(4) .
C65 C66 C67 120.5(3) .
C68 C67 C72 120.0(4) .
C68 C67 C66 117.4(4) .
C72 C67 C66 122.6(4) .
C69 C68 C67 120.8(4) .
C68 C69 C70 119.8(4) .
C71 C70 C69 120.0(5) .
C70 C71 C72 120.2(4) .
C67 C72 C71 119.2(4) .
C62 C73 C74 119.6(4) .
C73 C74 C65 121.3(4) .
C37 N1 C41 116.6(4) .
C45 N2 C44 115.9(4) .
C51 N3 C47 117.4(4) .
C55 N4 C54 117.0(4) .
C61 N5 C57 115.2(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.381(4) .
O2 C4 1.378(5) .
O3 C11 1.370(5) .
O4 C13 1.374(5) .
O5 C20 1.366(5) .
O6 C22 1.390(5) .
O7 C29 1.369(4) .
O8 C31 1.395(4) .
O9 C66 1.217(5) .
C1 C6 1.403(5) .
C1 C2 1.409(5) .
C1 C34 1.524(5) .
C2 C3 1.386(5) .
C3 C4 1.389(5) .
C4 C5 1.397(5) .
C5 C6 1.394(6) .
C5 C7 1.542(5) .
C7 C10 1.524(5) .
C7 C8 1.532(6) .
C8 C9 1.513(6) .
C10 C15 1.392(6) .
C10 C11 1.412(5) .
C11 C12 1.386(5) .
C12 C13 1.389(5) .
C13 C14 1.404(5) .
C14 C15 1.391(5) .
C14 C16 1.531(5) .
C16 C19 1.518(6) .
C16 C17 1.545(6) .
C17 C18 1.442(8) .
C19 C20 1.397(6) .
C19 C24 1.398(5) .
C20 C21 1.394(6) .
C21 C22 1.391(5) .
C22 C23 1.393(5) .
C23 C24 1.402(5) .
C23 C25 1.530(5) .
C25 C28 1.538(5) .
C25 C26 1.542(5) .
C26 C27 1.520(5) .
C28 C33 1.401(5) .
C28 C29 1.402(5) .
C29 C30 1.394(5) .
C30 C31 1.376(5) .
C31 C32 1.395(5) .
C32 C33 1.405(5) .
C32 C34 1.524(5) .
C34 C35 1.538(5) .
C35 C36 1.523(7) .
C37 N1 1.334(5) .
C37 C38 1.365(6) .
C38 C39 1.402(6) .
C39 C40 1.398(5) .
C39 C42 1.487(6) .
C40 C41 1.385(6) .
C41 N1 1.348(6) .
C42 C43 1.394(6) .
C42 C46 1.403(6) .
C43 C44 1.380(6) .
C44 N2 1.349(5) .
C45 N2 1.346(5) .
C45 C46 1.380(6) .
C47 N3 1.362(6) .
C47 C48 1.382(6) .
C48 C49 1.402(6) .
C49 C50 1.394(6) .
C49 C52 1.484(6) .
C50 C51 1.385(6) .
C51 N3 1.340(6) .
C52 C56 1.389(6) .
C52 C53 1.390(6) .
C53 C54 1.369(6) .
C54 N4 1.344(6) .
C55 N4 1.336(6) .
C55 C56 1.386(7) .
C57 N5 1.342(6) .
C57 C58 1.377(6) .
C58 C59 1.392(6) .
C59 C60 1.397(6) .
C59 C59 1.493(8) 5_576
C60 C61 1.391(6) .
C61 N5 1.332(5) .
C62 C73 1.379(7) .
C62 C63 1.390(6) .
C63 C64 1.397(6) .
C64 C65 1.398(6) .
C65 C74 1.402(6) .
C65 C66 1.488(6) .
C66 C67 1.503(6) .
C67 C68 1.388(6) .
C67 C72 1.394(5) .
C68 C69 1.382(7) .
C69 C70 1.394(7) .
C70 C71 1.389(7) .
C71 C72 1.406(6) .
C73 C74 1.382(6) .
