#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:19:48 +0100 (vie 25 de mar de 2016) $
#$Revision: 179810 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/06/7010626.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_7010626
loop_
_publ_author_name
'Arvin Moser'
'Glenn P. A. Yap'
'Christian Detellier'
_publ_section_title
;
 Concurrent insertion of cationic guest and solvent molecules in
 molecular receptors. Co-complexation of the sodium cation and
 acetonitrile by a calix[4]arene tetra-acetamide
;
_journal_issue                   3
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              428
_journal_page_last               434
_journal_paper_doi               10.1039/b101322j
_journal_year                    2002
_chemical_formula_sum            'C72 H106 N6 O8'
_chemical_formula_weight         1183.63
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 96.382(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.380(2)
_cell_length_b                   26.899(5)
_cell_length_c                   11.468(2)
_cell_measurement_reflns_used    'reflections from 60 data frames'
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.47
_cell_volume                     3488.7(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27031
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        <1
_diffrn_standards_number         '50 standard frames at start and end'
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.928075
_exptl_absorpt_correction_T_min  0.615225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing,R., Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(2)
_refine_ls_extinction_coef       0.017(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   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         9863
_refine_ls_number_restraints     968
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.1090
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2855
_refine_ls_wR_factor_ref         0.2963
_reflns_number_gt                7643
_reflns_number_total             9863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101322j.txt
_cod_data_source_block           (MeCN,1)
_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_cell_volume        3489(1)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7010626
loop_
_symmetry_equiv_pos_as_xyz
'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
N1 N 1.1376(7) 0.5686(3) 0.8746(8) 0.125(3) Uani 1 1 d DU . .
N2 N 1.0656(8) 0.6416(4) 0.3883(7) 0.141(3) Uani 1 1 d DU . .
N3 N 0.5731(10) 0.5639(3) 0.3329(6) 0.137(4) Uani 1 1 d DU . .
N4 N 0.6301(10) 0.4878(2) 0.8542(8) 0.126(3) Uani 1 1 d U . .
N5 N 0.5919(12) 0.8842(5) 0.8749(14) 0.179(5) Uani 1 1 d U . .
N6 N 0.8597(14) 0.4888(5) 0.6773(14) 0.182(6) Uani 1 1 d U . .
O1 O 0.9201(4) 0.66757(16) 0.8470(4) 0.0634(11) Uani 1 1 d U A .
O2 O 1.1346(7) 0.6444(3) 0.7708(8) 0.083(2) Uani 0.648(12) 1 d PU A 1
O2' O 0.9443(13) 0.5688(5) 0.9585(15) 0.083(2) Uani 0.35 1 d PU A 2
O3 O 0.8873(4) 0.70689(13) 0.5833(3) 0.0522(10) Uani 1 1 d U . .
O4 O 0.8652(7) 0.6702(3) 0.3538(6) 0.076(2) Uani 0.639(10) 1 d PU B 1
O4' O 1.1117(11) 0.6607(6) 0.5975(11) 0.076(2) Uani 0.36 1 d PU B 2
O5 O 0.6241(3) 0.66458(13) 0.5520(3) 0.0500(9) Uani 1 1 d U . .
O6 O 0.5422(11) 0.5676(3) 0.5282(7) 0.097(3) Uani 0.584(10) 1 d PU C 1
O6' O 0.6837(16) 0.6476(4) 0.3334(10) 0.097(3) Uani 0.42 1 d PU C 2
O7 O 0.6570(3) 0.62259(12) 0.8221(3) 0.0453(9) Uani 1 1 d U . .
O8 O 0.7780(8) 0.5491(3) 0.9512(8) 0.080(2) Uani 0.604(10) 1 d PU D 1
O8' O 0.5523(12) 0.5446(4) 0.6981(11) 0.080(2) Uani 0.40 1 d PU D 2
C1 C 0.8510(4) 0.7084(2) 1.0137(4) 0.0451(12) Uani 1 1 d U . .
C2 C 0.8553(5) 0.7499(2) 1.0843(5) 0.0537(14) Uani 1 1 d U . .
H2A H 0.8148 0.7491 1.1514 0.064 Uiso 1 1 calc R . .
C3 C 0.9172(5) 0.7935(3) 1.0613(5) 0.0621(16) Uani 1 1 d U . .
C4 C 0.9728(5) 0.7934(3) 0.9608(6) 0.0630(17) Uani 1 1 d U . .
H4A H 1.0119 0.8224 0.9405 0.076 Uiso 1 1 calc R . .
C5 C 0.9732(5) 0.7519(2) 0.8876(5) 0.0544(14) Uani 1 1 d U . .
C6 C 0.9149(5) 0.7094(2) 0.9164(5) 0.0497(13) Uani 1 1 d U . .
C7 C 0.9274(7) 0.8364(3) 1.1501(8) 0.092(2) Uani 1 1 d U . .
C8 C 0.8076(12) 0.8499(4) 1.1771(14) 0.152(5) Uani 1 1 d U . .
H8A H 0.7642 0.8651 1.1088 0.228 Uiso 1 1 calc R . .
H8B H 0.8135 0.8731 1.2421 0.228 Uiso 1 1 calc R . .
H8C H 0.7665 0.8202 1.1982 0.228 Uiso 1 1 calc R . .
C9 C 0.9702(16) 0.8100(7) 1.2809(10) 0.182(5) Uani 1 1 d U . .
H9A H 0.9098 0.7870 1.3004 0.274 Uiso 1 1 calc R . .
H9B H 0.9816 0.8356 1.3406 0.274 Uiso 1 1 calc R . .
H9C H 1.0439 0.7923 1.2770 0.274 Uiso 1 1 calc R . .
C10 C 1.0204(14) 0.8676(5) 1.1406(13) 0.182(7) Uani 1 1 d U . .
H10A H 1.0099 0.8841 1.0649 0.274 Uiso 1 1 calc R . .
H10B H 1.0933 0.8486 1.1475 0.274 Uiso 1 1 calc R . .
H10C H 1.0241 0.8922 1.2026 0.274 Uiso 1 1 calc R . .
C11 C 0.9898(10) 0.6314(3) 0.8823(7) 0.097(2) Uani 1 1 d U . .
H11A H 0.9402 0.6015 0.8785 0.116 Uiso 1 1 calc R A 1
H11B H 1.0139 0.6375 0.9658 0.116 Uiso 1 1 calc R A 1
C12 C 1.0887(10) 0.6183(4) 0.8362(9) 0.068(2) Uani 0.648(12) 1 d PU A 1
C12' C 1.0329(19) 0.5864(7) 0.9149(17) 0.068(2) Uani 0.35 1 d PU A 2
C13 C 1.1003(15) 0.5264(6) 0.9302(19) 0.192(7) Uani 1 1 d DU A .
H13A H 1.0149 0.5282 0.9344 0.230 Uiso 1 1 calc R . .
H13B H 1.1164 0.4967 0.8850 0.230 Uiso 1 1 calc R . .
C14 C 1.158(3) 0.5230(12) 1.040(2) 0.324(18) Uani 1 1 d DU . .
H14A H 1.1305 0.4940 1.0792 0.486 Uiso 1 1 calc R A .
H14B H 1.1427 0.5526 1.0842 0.486 Uiso 1 1 calc R . .
H14C H 1.2424 0.5201 1.0354 0.486 Uiso 1 1 calc R . .
C15 C 1.2456(9) 0.5653(4) 0.8315(11) 0.111(3) Uani 1 1 d DU A .
H15A H 1.3000 0.5456 0.8851 0.134 Uiso 1 1 calc R . .
H15B H 1.2793 0.5987 0.8262 0.134 Uiso 1 1 calc R . .
C16 C 1.2331(15) 0.5435(6) 0.7217(13) 0.168(5) Uani 1 1 d DU . .
H16A H 1.3095 0.5419 0.6919 0.251 Uiso 1 1 calc R A .
H16B H 1.1791 0.5630 0.6687 0.251 Uiso 1 1 calc R . .
H16C H 1.2019 0.5101 0.7274 0.251 Uiso 1 1 calc R . .
C17 C 1.0278(5) 0.7573(2) 0.7714(5) 0.0555(14) Uani 1 1 d U B .
H17A H 1.0458 0.7243 0.7422 0.067 Uiso 1 1 calc R . .
H17B H 1.1022 0.7759 0.7856 0.067 Uiso 1 1 calc R . .
C18 C 0.9462(5) 0.7839(2) 0.6799(6) 0.0559(14) Uani 1 1 d U . .
C19 C 0.9415(6) 0.8356(3) 0.6820(7) 0.0684(17) Uani 1 1 d U B .
H19A H 0.9938 0.8531 0.7364 0.082 Uiso 1 1 calc R . .
C20 C 0.8607(7) 0.8617(2) 0.6051(7) 0.0727(18) Uani 1 1 d U . .
C21 C 0.7825(7) 0.8353(2) 0.5257(6) 0.0647(16) Uani 1 1 d U B .
H21A H 0.7267 0.8525 0.4741 0.078 Uiso 1 1 calc R . .
C22 C 0.7867(5) 0.7826(2) 0.5224(5) 0.0474(12) Uani 1 1 d U . .
C23 C 0.8744(5) 0.7582(2) 0.5935(5) 0.0488(13) Uani 1 1 d U B .
C24 C 0.8615(9) 0.9190(3) 0.6051(9) 0.103(3) Uani 1 1 d U B .
C25 C 0.885(3) 0.9384(4) 0.7257(13) 0.246(9) Uani 1 1 d U . .
H25A H 0.8843 0.9745 0.7237 0.369 Uiso 1 1 calc R B .
H25B H 0.9613 0.9269 0.7607 0.369 Uiso 1 1 calc R . .
H25C H 0.8239 0.9268 0.7719 0.369 Uiso 1 1 calc R . .
C26 C 0.9575(16) 0.9374(3) 0.5335(15) 0.198(8) Uani 1 1 d U . .
H26A H 0.9401 0.9264 0.4529 0.298 Uiso 1 1 calc R B .
H26B H 1.0333 0.9241 0.5661 0.298 Uiso 1 1 calc R . .
H26C H 0.9602 0.9734 0.5358 0.298 Uiso 1 1 calc R . .
C27 C 0.7432(14) 0.9378(3) 0.571(3) 0.257(10) Uani 1 1 d U . .
H27A H 0.7142 0.9252 0.4943 0.385 Uiso 1 1 calc R B .
H27B H 0.7451 0.9738 0.5692 0.385 Uiso 1 1 calc R . .
H27C H 0.6913 0.9270 0.6280 0.385 Uiso 1 1 calc R . .
C28 C 0.9856(10) 0.6949(3) 0.5292(9) 0.053(2) Uani 0.639(10) 1 d PU B 1
H28A H 1.0368 0.6735 0.5819 0.063 Uiso 0.639(10) 1 calc PR B 1
H28B H 1.0295 0.7255 0.5176 0.063 Uiso 0.639(10) 1 calc PR B 1
C29 C 0.9595(11) 0.6685(4) 0.4099(9) 0.067(2) Uani 0.639(10) 1 d PU B 1
C28' C 0.9228(19) 0.6868(7) 0.4898(18) 0.053(2) Uani 0.36 1 d PU B 2
H28C H 0.9240 0.7130 0.4305 0.063 Uiso 0.361(10) 1 calc PR B 2
H28D H 0.8628 0.6626 0.4594 0.063 Uiso 0.361(10) 1 calc PR B 2
C29' C 1.0387(18) 0.6615(7) 0.4994(16) 0.067(2) Uani 0.36 1 d PU B 2
C30 C 1.1859(17) 0.6129(10) 0.4333(14) 0.240(10) Uani 1 1 d DU B .
H30A H 1.2014 0.6147 0.5190 0.288 Uiso 1 1 calc R . .
H30B H 1.1806 0.5779 0.4100 0.288 Uiso 1 1 calc R . .
C31 C 1.2734(16) 0.6362(11) 0.382(3) 0.294(14) Uani 1 1 d DU . .
H31A H 1.3491 0.6213 0.4094 0.440 Uiso 1 1 calc R B .
H31B H 1.2748 0.6712 0.4027 0.440 Uiso 1 1 calc R . .
H31C H 1.2587 0.6328 0.2975 0.440 Uiso 1 1 calc R . .
C32 C 1.0327(15) 0.6253(5) 0.2527(10) 0.162(6) Uani 1 1 d DU B .
H32A H 0.9852 0.6510 0.2089 0.195 Uiso 1 1 calc R . .
H32B H 1.1044 0.6195 0.2146 0.195 Uiso 1 1 calc R . .
C33 C 0.967(3) 0.5808(7) 0.2586(15) 0.274(13) Uani 1 1 d DU . .
H33A H 0.9420 0.5691 0.1799 0.412 Uiso 1 1 calc R B .
H33B H 0.8982 0.5872 0.2991 0.412 Uiso 1 1 calc R . .
H33C H 1.0162 0.5558 0.3011 0.412 Uiso 1 1 calc R . .
C34 C 0.6919(6) 0.7556(2) 0.4395(5) 0.0521(13) Uani 1 1 d U B .
H34A H 0.6746 0.7747 0.3669 0.063 Uiso 1 1 calc R . .
H34B H 0.7211 0.7228 0.4193 0.063 Uiso 1 1 calc R . .
C35 C 0.5814(5) 0.7499(2) 0.4986(4) 0.0485(13) Uani 1 1 d U . .
C36 C 0.5037(6) 0.7895(2) 0.4981(5) 0.0634(16) Uani 1 1 d U B .
H36A H 0.5192 0.8185 0.4568 0.076 Uiso 1 1 calc R . .
C37 C 0.4039(6) 0.7876(3) 0.5568(5) 0.0657(17) Uani 1 1 d U . .
C38 C 0.3830(5) 0.7456(2) 0.6181(5) 0.0562(15) Uani 1 1 d U B .
H38A H 0.3154 0.7445 0.6582 0.067 Uiso 1 1 calc R . .
C39 C 0.4575(4) 0.7043(2) 0.6238(4) 0.0400(11) Uani 1 1 d U . .
C40 C 0.5537(5) 0.7062(2) 0.5571(4) 0.0409(11) Uani 1 1 d U B .
C41 C 0.3120(10) 0.8324(4) 0.5480(9) 0.119(3) Uani 1 1 d U B .
C42 C 0.3361(15) 0.8687(5) 0.4667(13) 0.192(7) Uani 1 1 d U . .
H42A H 0.4107 0.8847 0.4930 0.288 Uiso 1 1 calc R B .
H42B H 0.2733 0.8932 0.4597 0.288 Uiso 1 1 calc R . .
H42C H 0.3410 0.8532 0.3910 0.288 Uiso 1 1 calc R . .
C43 C 0.2963(13) 0.8486(4) 0.6684(10) 0.137(4) Uani 1 1 d U . .
H43A H 0.3680 0.8646 0.7034 0.205 Uiso 1 1 calc R B .
H43B H 0.2797 0.8198 0.7151 0.205 Uiso 1 1 calc R . .
H43C H 0.2308 0.8718 0.6659 0.205 Uiso 1 1 calc R . .
C44 C 0.1878(11) 0.8077(6) 0.4995(11) 0.160(4) Uani 1 1 d U . .
H44A H 0.1266 0.8329 0.4930 0.240 Uiso 1 1 calc R B .
H44B H 0.1681 0.7820 0.5533 0.240 Uiso 1 1 calc R . .
H44C H 0.1938 0.7932 0.4229 0.240 Uiso 1 1 calc R . .
C45 C 0.6105(11) 0.6402(4) 0.4371(10) 0.059(2) Uani 0.584(10) 1 d PU C 1
H45A H 0.6863 0.6415 0.4041 0.071 Uiso 0.584(10) 1 calc PR C 1
H45B H 0.5527 0.6589 0.3845 0.071 Uiso 0.584(10) 1 calc PR C 1
C46 C 0.5709(12) 0.5867(4) 0.4399(10) 0.068(2) Uani 0.584(10) 1 d PU C 1
C45' C 0.5706(16) 0.6288(6) 0.4902(13) 0.059(2) Uani 0.42 1 d PU C 2
H45C H 0.4867 0.6375 0.4744 0.071 Uiso 0.416(10) 1 calc PR C 2
H45D H 0.5755 0.5986 0.5384 0.071 Uiso 0.416(10) 1 calc PR C 2
C46' C 0.6157(17) 0.6164(7) 0.3747(14) 0.068(2) Uani 0.42 1 d PU C 2
C47 C 0.6001(18) 0.5766(6) 0.2205(11) 0.204(7) Uani 1 1 d DU C .
H47A H 0.6483 0.5505 0.1895 0.245 Uiso 1 1 calc R . .
H47B H 0.6441 0.6079 0.2227 0.245 Uiso 1 1 calc R . .
C48 C 0.474(2) 0.5822(13) 0.1385(14) 0.316(15) Uani 1 1 d DU . .
H48A H 0.4878 0.5905 0.0590 0.474 Uiso 1 1 calc R C .
H48B H 0.4274 0.6083 0.1697 0.474 Uiso 1 1 calc R . .
H48C H 0.4306 0.5510 0.1382 0.474 Uiso 1 1 calc R . .
C49 C 0.528(2) 0.5163(6) 0.3464(13) 0.218(8) Uani 1 1 d DU C .
H49A H 0.4826 0.5051 0.2733 0.262 Uiso 1 1 calc R . .
H49B H 0.4753 0.5160 0.4088 0.262 Uiso 1 1 calc R . .
C50 C 0.640(3) 0.4806(10) 0.380(2) 0.355(18) Uani 1 1 d DU . .
H50A H 0.6132 0.4477 0.3992 0.533 Uiso 1 1 calc R C .
H50B H 0.6887 0.4943 0.4476 0.533 Uiso 1 1 calc R . .
H50C H 0.6865 0.4785 0.3143 0.533 Uiso 1 1 calc R . .
C51 C 0.4381(5) 0.6609(2) 0.7024(5) 0.0446(12) Uani 1 1 d U B .
H51A H 0.4800 0.6317 0.6770 0.054 Uiso 1 1 calc R . .
H51B H 0.3536 0.6530 0.6965 0.054 Uiso 1 1 calc R . .
C52 C 0.4832(4) 0.67318(19) 0.8296(4) 0.0397(11) Uani 1 1 d U . .
C53 C 0.4200(5) 0.7043(2) 0.8953(5) 0.0523(14) Uani 1 1 d U B .
H53A H 0.3451 0.7151 0.8620 0.063 Uiso 1 1 calc R . .
C54 C 0.4593(6) 0.7204(3) 1.0054(6) 0.0673(18) Uani 1 1 d U . .
C55 C 0.5744(6) 0.7061(2) 1.0508(5) 0.0580(15) Uani 1 1 d U B .
H55A H 0.6056 0.7177 1.1251 0.070 Uiso 1 1 calc R . .
C56 C 0.6424(5) 0.6756(2) 0.9892(4) 0.0435(12) Uani 1 1 d U . .
C57 C 0.5937(4) 0.65695(18) 0.8810(4) 0.0368(11) Uani 1 1 d U B .
C58 C 0.3805(8) 0.7528(5) 1.0761(7) 0.113(3) Uani 1 1 d U B .
C59 C 0.3327(13) 0.7968(6) 1.0026(11) 0.164(5) Uani 1 1 d U . .
H59A H 0.2836 0.8170 1.0478 0.246 Uiso 1 1 calc R B .
H59B H 0.2858 0.7848 0.9324 0.246 Uiso 1 1 calc R . .
H59C H 0.3980 0.8166 0.9807 0.246 Uiso 1 1 calc R . .
C60 C 0.2574(12) 0.7254(7) 1.0758(14) 0.181(5) Uani 1 1 d U . .
H60A H 0.2679 0.6953 1.1223 0.272 Uiso 1 1 calc R B .
H60B H 0.2271 0.7169 0.9959 0.272 Uiso 1 1 calc R . .
H60C H 0.2019 0.7471 1.1090 0.272 Uiso 1 1 calc R . .
C61 C 0.4338(14) 0.7630(9) 1.1904(12) 0.277(11) Uani 1 1 d U . .
H61A H 0.4575 0.7320 1.2296 0.415 Uiso 1 1 calc R B .
H61B H 0.3778 0.7801 1.2340 0.415 Uiso 1 1 calc R . .
H61C H 0.5028 0.7838 1.1862 0.415 Uiso 1 1 calc R . .
C62 C 0.6164(12) 0.5742(4) 0.8125(11) 0.059(2) Uani 0.604(10) 1 d PU D 1
H62A H 0.6153 0.5637 0.7306 0.070 Uiso 0.604(10) 1 calc PR D 1
H62B H 0.5347 0.5735 0.8319 0.070 Uiso 0.604(10) 1 calc PR D 1
C63 C 0.6883(11) 0.5367(4) 0.8900(10) 0.063(2) Uani 0.604(10) 1 d PU D 1
C62' C 0.6645(19) 0.5739(7) 0.8705(17) 0.059(2) Uani 0.40 1 d PU D 2
H62C H 0.6339 0.5745 0.9470 0.070 Uiso 0.396(10) 1 calc PR D 2
H62D H 0.7479 0.5641 0.8834 0.070 Uiso 0.396(10) 1 calc PR D 2
C63' C 0.5973(16) 0.5354(7) 0.7943(15) 0.063(2) Uani 0.40 1 d PU D 2
C64 C 0.5623(17) 0.4473(5) 0.7514(14) 0.161(5) Uani 1 1 d U D .
H64A H 0.5447 0.4641 0.6757 0.193 Uiso 1 1 calc R . .
H64B H 0.6140 0.4189 0.7410 0.193 Uiso 1 1 calc R . .
C65 C 0.4699(18) 0.4333(6) 0.788(3) 0.236(10) Uani 1 1 d U . .
H65A H 0.4277 0.4111 0.7314 0.354 Uiso 1 1 calc R D .
H65B H 0.4207 0.4618 0.8006 0.354 Uiso 1 1 calc R . .
H65C H 0.4887 0.4158 0.8620 0.354 Uiso 1 1 calc R . .
C66 C 0.7435(11) 0.4528(4) 0.9487(14) 0.142(4) Uani 1 1 d U D .
H66A H 0.7614 0.4221 0.9082 0.170 Uiso 1 1 calc R . .
H66B H 0.8161 0.4727 0.9594 0.170 Uiso 1 1 calc R . .
C67 C 0.7128(17) 0.4411(6) 1.0532(18) 0.204(8) Uani 1 1 d U . .
H67A H 0.7751 0.4216 1.0958 0.306 Uiso 1 1 calc R D .
H67B H 0.6401 0.4220 1.0438 0.306 Uiso 1 1 calc R . .
H67C H 0.7007 0.4713 1.0966 0.306 Uiso 1 1 calc R . .
C68 C 0.7695(5) 0.6641(2) 1.0378(5) 0.0512(13) Uani 1 1 d U B .
H68A H 0.7962 0.6340 1.0006 0.061 Uiso 1 1 calc R . .
H68B H 0.7738 0.6581 1.1224 0.061 Uiso 1 1 calc R . .
C69 C 0.6551(7) 0.7986(3) 0.8140(7) 0.0770(19) Uani 1 1 d U . .
H69A H 0.6834 0.8004 0.7374 0.116 Uiso 1 1 calc R . .
H69B H 0.5876 0.7764 0.8105 0.116 Uiso 1 1 calc R . .
H69C H 0.7176 0.7862 0.8709 0.116 Uiso 1 1 calc R . .
C70 C 0.6211(9) 0.8465(4) 0.8480(9) 0.098(3) Uani 1 1 d U . .
C71 C 0.8516(11) 0.5818(4) 0.6267(10) 0.116(3) Uani 1 1 d U . .
H71A H 0.8021 0.5869 0.5532 0.174 Uiso 1 1 calc R . .
H71B H 0.9304 0.5944 0.6198 0.174 Uiso 1 1 calc R . .
H71C H 0.8181 0.5993 0.6891 0.174 Uiso 1 1 calc R . .
C72 C 0.8581(10) 0.5297(4) 0.6530(10) 0.108(3) Uani 1 1 d U . .
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
C15 N1 C13 116.3(10) . . ?
C15 N1 C12' 163.6(11) . . ?
C13 N1 C12' 79.4(12) . . ?
C15 N1 C12 105.5(8) . . ?
C13 N1 C12 137.9(10) . . ?
C12' N1 C12 59.4(10) . . ?
C29 N2 C29' 53.4(9) . . ?
C29 N2 C30 151.6(9) . . ?
C29' N2 C30 98.7(11) . . ?
C29 N2 C32 101.0(8) . . ?
C29' N2 C32 153.9(11) . . ?
C30 N2 C32 106.1(8) . . ?
C46 N3 C47 137.8(9) . . ?
C46 N3 C49 105.5(9) . . ?
C47 N3 C49 116.6(9) . . ?
C46 N3 C46' 49.8(8) . . ?
C47 N3 C46' 88.3(8) . . ?
C49 N3 C46' 155.2(10) . . ?
C63 N4 C63' 56.8(9) . . ?
C63 N4 C64 152.4(9) . . ?
C63' N4 C64 99.1(11) . . ?
C63 N4 C66 91.6(8) . . ?
C63' N4 C66 146.7(11) . . ?
C64 N4 C66 108.1(8) . . ?
C11 O1 C6 119.8(5) . . ?
C28' O3 C28 36.0(8) . . ?
C28' O3 C23 121.6(9) . . ?
C28 O3 C23 111.6(5) . . ?
C45' O5 C40 112.5(9) . . ?
C45' O5 C45 35.4(7) . . ?
C40 O5 C45 113.4(6) . . ?
C62 O7 C57 118.5(6) . . ?
C62 O7 C62' 33.7(8) . . ?
C57 O7 C62' 115.7(8) . . ?
C2 C1 C6 117.8(5) . . ?
C2 C1 C68 120.0(5) . . ?
C6 C1 C68 122.0(5) . . ?
C1 C2 C3 123.4(5) . . ?
C4 C3 C2 116.2(5) . . ?
C4 C3 C7 123.3(7) . . ?
C2 C3 C7 120.3(6) . . ?
C3 C4 C5 122.5(6) . . ?
C4 C5 C6 118.9(5) . . ?
C4 C5 C17 118.2(6) . . ?
C6 C5 C17 122.5(5) . . ?
O1 C6 C1 120.2(5) . . ?
O1 C6 C5 118.9(5) . . ?
C1 C6 C5 120.9(5) . . ?
C10 C7 C8 127.5(10) . . ?
C10 C7 C3 114.3(7) . . ?
C8 C7 C3 108.6(7) . . ?
C10 C7 C9 100.4(11) . . ?
C8 C7 C9 95.7(10) . . ?
C3 C7 C9 105.5(9) . . ?
O1 C11 C12' 163.5(13) . . ?
O1 C11 C12 125.8(9) . . ?
C12' C11 C12 65.1(11) . . ?
O2 C12 C11 122.8(11) . . ?
O2 C12 N1 122.6(10) . . ?
C11 C12 N1 114.7(9) . . ?
O2' C12' C11 99.5(17) . . ?
O2' C12' N1 137.7(17) . . ?
C11 C12' N1 120.9(15) . . ?
C14 C13 N1 109.7(15) . . ?
N1 C15 C16 110.4(10) . . ?
C5 C17 C18 111.9(5) . . ?
C23 C18 C19 119.1(7) . . ?
C23 C18 C17 121.9(5) . . ?
C19 C18 C17 119.0(6) . . ?
C20 C19 C18 121.2(7) . . ?
C19 C20 C21 119.0(6) . . ?
C19 C20 C24 120.1(8) . . ?
C21 C20 C24 120.8(9) . . ?
C22 C21 C20 120.3(7) . . ?
C21 C22 C23 118.9(6) . . ?
C21 C22 C34 117.7(6) . . ?
C23 C22 C34 123.5(5) . . ?
O3 C23 C18 119.4(6) . . ?
O3 C23 C22 119.8(5) . . ?
C18 C23 C22 120.7(5) . . ?
C27 C24 C26 116.3(14) . . ?
C27 C24 C25 101.0(15) . . ?
C26 C24 C25 109.1(13) . . ?
C27 C24 C20 110.1(8) . . ?
C26 C24 C20 109.2(6) . . ?
C25 C24 C20 110.8(9) . . ?
O3 C28 C29 115.0(9) . . ?
O4 C29 N2 130.1(10) . . ?
O4 C29 C28 122.4(9) . . ?
N2 C29 C28 107.4(9) . . ?
O3 C28' C29' 119.0(17) . . ?
O4' C29' C28' 122.9(16) . . ?
O4' C29' N2 124.7(16) . . ?
C28' C29' N2 112.3(15) . . ?
C31 C30 N2 106.1(16) . . ?
C33 C32 N2 104.4(12) . . ?
C35 C34 C22 109.5(4) . . ?
C36 C35 C40 117.9(5) . . ?
C36 C35 C34 119.1(5) . . ?
C40 C35 C34 122.9(5) . . ?
C35 C36 C37 121.9(6) . . ?
C38 C37 C36 118.7(6) . . ?
C38 C37 C41 120.6(6) . . ?
C36 C37 C41 120.7(6) . . ?
C37 C38 C39 122.9(5) . . ?
C38 C39 C40 116.9(5) . . ?
C38 C39 C51 121.1(5) . . ?
C40 C39 C51 121.9(5) . . ?
O5 C40 C39 118.9(4) . . ?
O5 C40 C35 119.7(4) . . ?
C39 C40 C35 121.3(5) . . ?
C42 C41 C43 118.2(11) . . ?
C42 C41 C37 113.2(7) . . ?
C43 C41 C37 108.1(7) . . ?
C42 C41 C44 106.8(12) . . ?
C43 C41 C44 104.6(9) . . ?
C37 C41 C44 104.7(9) . . ?
O5 C45 C46 114.1(8) . . ?
O6 C46 N3 126.1(10) . . ?
O6 C46 C45 122.1(10) . . ?
N3 C46 C45 111.8(9) . . ?
O5 C45' C46' 117.1(13) . . ?
O6' C46' C45' 117.6(15) . . ?
O6' C46' N3 132.0(14) . . ?
C45' C46' N3 110.2(11) . . ?
N3 C47 C48 106.4(12) . . ?
N3 C49 C50 106.1(15) . . ?
C39 C51 C52 110.3(4) . . ?
C53 C52 C57 117.3(4) . . ?
C53 C52 C51 120.8(5) . . ?
C57 C52 C51 121.7(4) . . ?
C54 C53 C52 124.1(5) . . ?
C53 C54 C55 116.8(5) . . ?
C53 C54 C58 121.1(6) . . ?
C55 C54 C58 122.1(6) . . ?
C56 C55 C54 121.8(5) . . ?
C55 C56 C57 118.7(5) . . ?
C55 C56 C68 119.9(5) . . ?
C57 C56 C68 121.4(5) . . ?
C52 C57 O7 119.5(4) . . ?
C52 C57 C56 120.8(5) . . ?
O7 C57 C56 119.6(4) . . ?
C61 C58 C54 112.6(7) . . ?
C61 C58 C59 117.1(13) . . ?
C54 C58 C59 109.9(8) . . ?
C61 C58 C60 112.5(13) . . ?
C54 C58 C60 107.6(10) . . ?
C59 C58 C60 95.7(10) . . ?
O7 C62 C63 115.1(11) . . ?
O8 C63 N4 135.1(11) . . ?
O8 C63 C62 121.2(10) . . ?
N4 C63 C62 103.2(10) . . ?
O7 C62' C63' 113.7(15) . . ?
O8' C63' N4 132.1(16) . . ?
O8' C63' C62' 122.2(16) . . ?
N4 C63' C62' 103.8(14) . . ?
C65 C64 N4 107.0(16) . . ?
C67 C66 N4 114.5(11) . . ?
C56 C68 C1 110.0(4) . . ?
N5 C70 C69 178.6(12) . . ?
N6 C72 C71 177.0(12) . . ?
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
N1 C15 1.377(11) . ?
N1 C13 1.391(14) . ?
N1 C12' 1.41(2) . ?
N1 C12 1.498(15) . ?
N2 C29 1.452(14) . ?
N2 C29' 1.45(2) . ?
N2 C30 1.606(15) . ?
N2 C32 1.619(12) . ?
N3 C46 1.375(13) . ?
N3 C47 1.400(11) . ?
N3 C49 1.397(12) . ?
N3 C46' 1.55(2) . ?
N4 C63 1.510(15) . ?
N4 C63' 1.48(2) . ?
N4 C64 1.722(17) . ?
N4 C66 1.847(16) . ?
N5 C70 1.121(13) . ?
N6 C72 1.133(13) . ?
O1 C11 1.293(9) . ?
O1 C6 1.382(7) . ?
O2 C12 1.188(13) . ?
O2' C12' 1.27(2) . ?
O3 C28' 1.305(18) . ?
O3 C28 1.375(10) . ?
O3 C23 1.394(7) . ?
O4 C29 1.189(12) . ?
O4' C29' 1.32(2) . ?
O5 C45' 1.307(16) . ?
O5 C40 1.382(6) . ?
O5 C45 1.465(12) . ?
O6 C46 1.212(13) . ?
O6' C46' 1.27(2) . ?
O7 C62 1.382(12) . ?
O7 C57 1.392(6) . ?
O7 C62' 1.422(19) . ?
O8 C63 1.219(14) . ?
O8' C63' 1.19(2) . ?
C1 C2 1.377(8) . ?
C1 C6 1.398(8) . ?
C1 C68 1.553(9) . ?
C2 C3 1.408(9) . ?
C3 C4 1.375(9) . ?
C3 C7 1.535(9) . ?
C4 C5 1.398(8) . ?
C5 C6 1.380(9) . ?
C5 C17 1.538(8) . ?
C7 C10 1.364(13) . ?
C7 C8 1.477(14) . ?
C7 C9 1.68(2) . ?
C11 C12' 1.34(2) . ?
C11 C12 1.343(15) . ?
C13 C14 1.36(2) . ?
C15 C16 1.382(16) . ?
C17 C18 1.503(10) . ?
C18 C23 1.396(9) . ?
C18 C19 1.391(9) . ?
C19 C20 1.392(12) . ?
C20 C21 1.395(11) . ?
C20 C24 1.541(10) . ?
C21 C22 1.419(8) . ?
C22 C23 1.382(9) . ?
C22 C34 1.539(9) . ?
C24 C27 1.450(18) . ?
C24 C26 1.520(13) . ?
C24 C25 1.474(17) . ?
C28 C29 1.543(16) . ?
C28' C29' 1.48(3) . ?
C30 C31 1.36(3) . ?
C32 C33 1.41(2) . ?
C34 C35 1.501(8) . ?
C35 C36 1.383(8) . ?
C35 C40 1.406(8) . ?
C36 C37 1.384(9) . ?
C37 C38 1.365(9) . ?
C37 C41 1.592(10) . ?
C38 C39 1.394(8) . ?
C39 C40 1.404(7) . ?
C39 C51 1.507(8) . ?
C41 C42 1.397(14) . ?
C41 C43 1.477(15) . ?
C41 C44 1.60(2) . ?
C45 C46 1.509(16) . ?
C45' C46' 1.51(2) . ?
C47 C48 1.64(3) . ?
C49 C50 1.61(3) . ?
C51 C52 1.528(7) . ?
C52 C53 1.381(8) . ?
C52 C57 1.398(7) . ?
C53 C54 1.363(9) . ?
C54 C55 1.408(9) . ?
C54 C58 1.542(10) . ?
C55 C56 1.376(8) . ?
C56 C57 1.394(7) . ?
C56 C68 1.523(8) . ?
C58 C61 1.408(14) . ?
C58 C59 1.519(18) . ?
C58 C60 1.58(2) . ?
C62 C63 1.521(18) . ?
C62' C63' 1.51(3) . ?
C64 C65 1.24(2) . ?
C66 C67 1.32(2) . ?
C69 C70 1.412(12) . ?
C71 C72 1.435(15) . ?
