#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:19:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179055 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/17/4301755.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_4301755
loop_
_publ_author_name
'Joobeom Seo'
'Sunhong Park'
'Shim Sung Lee'
'Marina Fainerman-Melnikova'
'Leonard F. Lindoy'
_publ_section_title
;
Copper(II) Interaction with Mono-, Bis- and Tris-Ring N3O2 Macrocycles:
Synthetic, X-ray, Competitive Membrane Transport, and Hypochromic Shift
Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2770
_journal_page_last               2779
_journal_paper_doi               10.1021/ic801265y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C38 H51.67 N3 O6'
_chemical_formula_weight         646.49
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 114.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   16.946(3)
_cell_length_b                   39.268(8)
_cell_length_c                   18.999(4)
_cell_measurement_reflns_used    5866
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.04
_cell_volume                     11535(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0734
_diffrn_reflns_av_sigmaI/netI    0.1147
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35594
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_absorpt_process_details
; 
Ratio of minimum to maximum apparent transmission:  0.916992 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4184
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         12569
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1904
_refine_ls_R_factor_gt           0.0921
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1266P)²+22.0384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2362
_refine_ls_wR_factor_ref         0.2971
_reflns_number_gt                5866
_reflns_number_total             12569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801265y_si_002_1.cif
_cod_data_source_block           4
_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        11535(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4301755
loop_
_publ_contact_author_name
_publ_contact_author_address
_publ_contact_author_email
_publ_contact_author_phone
_publ_contact_author_fax
'Shim Sung Lee'
;
Department of Chemistry (BK21) and Research Institute of Natural Science, 
Gyeongsang National University, Jinju 660-701, South Korea
;
sslee@gnu.ac.kr +82-55-751-6021 +82-55-753-7614
'Leonard F. Lindoy'
;
Centre for Heavy Metal Research, School of Chemistry, 
F11, The University of Sydney, NSW 2006, Australia
;
lindoy@chem.usyd.edu.au '+61-2-9351 4400' '+61-2-9351 3329'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.25676(18) 0.12766(8) 0.73678(15) 0.0341(7) Uani 1 1 d . . .
O2 O 1.3859(2) 0.10010(8) 0.69672(17) 0.0404(8) Uani 1 1 d . . .
O3 O 0.9303(2) 0.15441(9) 0.54875(18) 0.0460(9) Uani 1 1 d . . .
O4 O 0.94021(17) 0.19426(7) 0.46537(15) 0.0310(7) Uani 1 1 d . . .
O5 O 1.5339(2) 0.15799(9) 0.53906(19) 0.0492(9) Uani 1 1 d . . .
O6 O 1.43020(17) 0.17690(8) 0.42595(16) 0.0338(7) Uani 1 1 d . . .
O7 O 0.9073(2) 0.08781(7) 0.71769(19) 0.0389(8) Uani 1 1 d . . .
O8 O 0.6968(2) 0.00043(9) 0.7565(2) 0.0529(9) Uani 1 1 d . . .
O9 O 0.7301(2) -0.05182(8) 0.72343(19) 0.0419(8) Uani 1 1 d . . .
N1 N 1.0603(2) 0.17356(9) 0.55732(18) 0.0309(8) Uani 1 1 d . . .
N2 N 1.1802(2) 0.19677(9) 0.43508(19) 0.0287(8) Uani 1 1 d . . .
N3 N 1.3912(2) 0.14882(9) 0.5087(2) 0.0343(9) Uani 1 1 d . . .
N4 N 0.8060(3) -0.00630(9) 0.7180(3) 0.0443(10) Uani 1 1 d . . .
N5 N 1.0000 -0.06115(14) 0.7500 0.0554(18) Uani 1 2 d S . .
C1 C 1.3366(3) 0.11435(12) 0.7921(2) 0.0354(11) Uani 1 1 d . . .
H1A H 1.3294 0.1065 0.8376 0.042 Uiso 1 1 calc R . .
H1B H 1.3808 0.1319 0.8077 0.042 Uiso 1 1 calc R . .
C2 C 1.2218(3) 0.15556(11) 0.7568(2) 0.0289(9) Uani 1 1 d . . .
C3 C 1.2580(3) 0.17126(12) 0.8285(2) 0.0353(11) Uani 1 1 d . . .
H3A H 1.3095 0.1633 0.8664 0.042 Uiso 1 1 calc R . .
C4 C 1.2160(3) 0.19904(12) 0.8427(2) 0.0400(12) Uani 1 1 d . . .
H4A H 1.2398 0.2097 0.8906 0.048 Uiso 1 1 calc R . .
C5 C 1.1394(3) 0.21113(13) 0.7870(3) 0.0455(13) Uani 1 1 d . . .
H5B H 1.1113 0.2295 0.7974 0.055 Uiso 1 1 calc R . .
C6 C 1.1048(3) 0.19547(12) 0.7148(2) 0.0364(11) Uani 1 1 d . . .
H6A H 1.0536 0.2037 0.6769 0.044 Uiso 1 1 calc R . .
C7 C 1.1453(3) 0.16798(11) 0.6985(2) 0.0293(10) Uani 1 1 d . . .
C8 C 1.1093(3) 0.15046(12) 0.6203(2) 0.0336(10) Uani 1 1 d . . .
H8A H 1.1567 0.1409 0.6108 0.040 Uiso 1 1 calc R . .
H8B H 1.0720 0.1319 0.6212 0.040 Uiso 1 1 calc R . .
C9 C 1.1104(3) 0.19549(11) 0.5286(2) 0.0289(10) Uani 1 1 d . . .
H9A H 1.1681 0.1985 0.5687 0.035 Uiso 1 1 calc R . .
H9B H 1.0832 0.2177 0.5160 0.035 Uiso 1 1 calc R . .
C10 C 1.1168(3) 0.18041(11) 0.4572(2) 0.0274(9) Uani 1 1 d . . .
H10A H 1.1313 0.1565 0.4666 0.033 Uiso 1 1 calc R . .
H10B H 1.0605 0.1819 0.4144 0.033 Uiso 1 1 calc R . .
C11 C 1.2703(3) 0.18843(11) 0.4827(2) 0.0299(10) Uani 1 1 d . . .
H11A H 1.2776 0.1862 0.5359 0.036 Uiso 1 1 calc R . .
H11B H 1.3065 0.2071 0.4803 0.036 Uiso 1 1 calc R . .
C12 C 1.3006(3) 0.15570(11) 0.4583(2) 0.0308(10) Uani 1 1 d . . .
H12A H 1.2650 0.1368 0.4608 0.037 Uiso 1 1 calc R . .
H12B H 1.2943 0.1578 0.4054 0.037 Uiso 1 1 calc R . .
C13 C 1.4091(3) 0.13374(12) 0.5841(3) 0.0414(12) Uani 1 1 d . . .
H13A H 1.3643 0.1409 0.6002 0.050 Uiso 1 1 calc R . .
H13B H 1.4636 0.1428 0.6211 0.050 Uiso 1 1 calc R . .
C14 C 1.4142(3) 0.09581(12) 0.5872(3) 0.0417(12) Uani 1 1 d . . .
C15 C 1.4326(4) 0.07640(15) 0.5357(4) 0.0680(18) Uani 1 1 d . . .
H15A H 1.4424 0.0872 0.4965 0.082 Uiso 1 1 calc R . .
C16 C 1.4370(5) 0.04083(16) 0.5405(4) 0.089(2) Uani 1 1 d . . .
H16A H 1.4492 0.0280 0.5051 0.107 Uiso 1 1 calc R . .
C17 C 1.4230(5) 0.02556(15) 0.5989(4) 0.081(2) Uani 1 1 d . . .
H17A H 1.4259 0.0019 0.6027 0.097 Uiso 1 1 calc R . .
C18 C 1.4045(4) 0.04382(13) 0.6525(3) 0.0563(15) Uani 1 1 d . . .
H18A H 1.3949 0.0328 0.6916 0.068 Uiso 1 1 calc R . .
C19 C 1.4009(3) 0.07877(12) 0.6467(3) 0.0412(12) Uani 1 1 d . . .
C20 C 1.3621(3) 0.08540(12) 0.7548(3) 0.0377(11) Uani 1 1 d . . .
H20A H 1.4105 0.0731 0.7926 0.045 Uiso 1 1 calc R . .
H20B H 1.3141 0.0697 0.7315 0.045 Uiso 1 1 calc R . .
C21 C 1.1604(3) 0.22702(11) 0.3925(2) 0.0291(10) Uani 1 1 d . . .
C22 C 1.0859(3) 0.24591(12) 0.3802(2) 0.0363(11) Uani 1 1 d . . .
H22A H 1.0464 0.2380 0.3988 0.044 Uiso 1 1 calc R . .
C23 C 1.0711(3) 0.27626(14) 0.3405(3) 0.0508(14) Uani 1 1 d . . .
H23A H 1.0222 0.2889 0.3342 0.061 Uiso 1 1 calc R . .
C24 C 1.1263(4) 0.28839(15) 0.3099(3) 0.0570(16) Uani 1 1 d . . .
H24A H 1.1157 0.3091 0.2839 0.068 Uiso 1 1 calc R . .
C25 C 1.1985(4) 0.26909(14) 0.3187(3) 0.0496(14) Uani 1 1 d . . .
H25A H 1.2356 0.2765 0.2968 0.060 Uiso 1 1 calc R . .
C26 C 1.2152(3) 0.23913(12) 0.3595(2) 0.0375(11) Uani 1 1 d . . .
H26A H 1.2641 0.2266 0.3653 0.045 Uiso 1 1 calc R . .
C27 C 0.9726(3) 0.17236(12) 0.5254(2) 0.0317(10) Uani 1 1 d . . .
C28 C 0.8468(3) 0.19413(12) 0.4162(2) 0.0329(10) Uani 1 1 d . . .
C29 C 0.8176(3) 0.15918(13) 0.3820(3) 0.0482(13) Uani 1 1 d . . .
H29A H 0.8510 0.1522 0.3541 0.072 Uiso 1 1 calc R . .
H29B H 0.7575 0.1600 0.3474 0.072 Uiso 1 1 calc R . .
H29C H 0.8256 0.1432 0.4226 0.072 Uiso 1 1 calc R . .
C30 C 0.7960(3) 0.20677(14) 0.4610(3) 0.0465(13) Uani 1 1 d . . .
H30A H 0.8165 0.2289 0.4818 0.070 Uiso 1 1 calc R . .
H30B H 0.8036 0.1913 0.5024 0.070 Uiso 1 1 calc R . .
H30C H 0.7357 0.2081 0.4272 0.070 Uiso 1 1 calc R . .
C31 C 0.8418(3) 0.21966(13) 0.3540(3) 0.0456(13) Uani 1 1 d . . .
H31A H 0.8741 0.2112 0.3263 0.068 Uiso 1 1 calc R . .
H31B H 0.8656 0.2411 0.3776 0.068 Uiso 1 1 calc R . .
H31C H 0.7824 0.2228 0.3188 0.068 Uiso 1 1 calc R . .
C32 C 1.4588(3) 0.16104(12) 0.4955(2) 0.0346(10) Uani 1 1 d . . .
C33 C 1.4921(3) 0.19135(11) 0.3981(3) 0.0348(10) Uani 1 1 d . . .
C34 C 1.5502(3) 0.16367(13) 0.3899(3) 0.0508(13) Uani 1 1 d . . .
H34A H 1.5880 0.1555 0.4401 0.076 Uiso 1 1 calc R . .
H34B H 1.5840 0.1728 0.3643 0.076 Uiso 1 1 calc R . .
H34C H 1.5154 0.1452 0.3601 0.076 Uiso 1 1 calc R . .
C35 C 1.5439(4) 0.21970(14) 0.4507(4) 0.0643(17) Uani 1 1 d . . .
H35A H 1.5811 0.2104 0.4998 0.096 Uiso 1 1 calc R . .
H35B H 1.5053 0.2359 0.4576 0.096 Uiso 1 1 calc R . .
H35C H 1.5782 0.2308 0.4279 0.096 Uiso 1 1 calc R . .
C36 C 1.4316(3) 0.20490(14) 0.3192(3) 0.0543(14) Uani 1 1 d . . .
H36A H 1.3953 0.2223 0.3255 0.082 Uiso 1 1 calc R . .
H36B H 1.3963 0.1867 0.2888 0.082 Uiso 1 1 calc R . .
H36C H 1.4651 0.2142 0.2935 0.082 Uiso 1 1 calc R . .
C37 C 0.9600(3) 0.11564(11) 0.7136(3) 0.0374(11) Uani 1 1 d . . .
H37A H 0.9292 0.1370 0.7080 0.045 Uiso 1 1 calc R . .
H37B H 0.9745 0.1129 0.6695 0.045 Uiso 1 1 calc R . .
C38 C 0.8334(3) 0.08081(11) 0.6539(3) 0.0363(11) Uani 1 1 d . . .
C39 C 0.7998(3) 0.10154(12) 0.5893(3) 0.0407(12) Uani 1 1 d . . .
H39A H 0.8287 0.1213 0.5866 0.049 Uiso 1 1 calc R . .
C40 C 0.7226(4) 0.09246(14) 0.5284(3) 0.0512(13) Uani 1 1 d . . .
H40A H 0.7002 0.1061 0.4847 0.061 Uiso 1 1 calc R . .
C41 C 0.6788(4) 0.06332(14) 0.5324(3) 0.0600(16) Uani 1 1 d . . .
H41A H 0.6267 0.0575 0.4920 0.072 Uiso 1 1 calc R . .
C42 C 0.7138(4) 0.04278(14) 0.5977(3) 0.0566(15) Uani 1 1 d . . .
H42A H 0.6847 0.0231 0.6004 0.068 Uiso 1 1 calc R . .
C43 C 0.7908(3) 0.05099(11) 0.6584(3) 0.0399(11) Uani 1 1 d . . .
C44 C 0.8301(3) 0.02931(11) 0.7301(3) 0.0473(13) Uani 1 1 d . . .
H44A H 0.8926 0.0310 0.7500 0.057 Uiso 1 1 calc R . .
H44B H 0.8126 0.0384 0.7690 0.057 Uiso 1 1 calc R . .
C45 C 0.8603(3) -0.02890(12) 0.6952(3) 0.0481(13) Uani 1 1 d . . .
H45A H 0.8817 -0.0166 0.6623 0.058 Uiso 1 1 calc R . .
H45B H 0.8260 -0.0480 0.6661 0.058 Uiso 1 1 calc R . .
C46 C 0.9361(3) -0.04198(12) 0.7661(3) 0.0476(13) Uani 1 1 d . . .
H46A H 0.9645 -0.0227 0.7984 0.057 Uiso 1 1 calc R . .
H46B H 0.9138 -0.0564 0.7953 0.057 Uiso 1 1 calc R . .
C47 C 1.0000 -0.09650(17) 0.7500 0.0411(16) Uani 1 2 d S . .
C48 C 0.9246(3) -0.11510(12) 0.7371(3) 0.0418(12) Uani 1 1 d . . .
H48A H 0.8736 -0.1036 0.7286 0.050 Uiso 1 1 calc R . .
C49 C 0.9252(3) -0.15021(12) 0.7366(3) 0.0437(12) Uani 1 1 d . . .
H49A H 0.8741 -0.1619 0.7272 0.052 Uiso 1 1 calc R . .
C50 C 1.0000 -0.16854(18) 0.7500 0.0445(18) Uani 1 2 d S . .
H50A H 1.0000 -0.1922 0.7500 0.053 Uiso 1 2 calc SR . .
C51 C 0.7403(3) -0.01786(12) 0.7345(3) 0.0397(11) Uani 1 1 d . . .
C52 C 0.6595(3) -0.06946(12) 0.7342(3) 0.0406(12) Uani 1 1 d . . .
C53 C 0.6694(4) -0.10547(13) 0.7106(4) 0.0679(18) Uani 1 1 d . . .
H53A H 0.6591 -0.1058 0.6570 0.102 Uiso 1 1 calc R . .
H53B H 0.6285 -0.1201 0.7188 0.102 Uiso 1 1 calc R . .
H53C H 0.7270 -0.1134 0.7410 0.102 Uiso 1 1 calc R . .
C54 C 0.6757(4) -0.06818(18) 0.8190(3) 0.075(2) Uani 1 1 d . . .
H54A H 0.6685 -0.0452 0.8329 0.113 Uiso 1 1 calc R . .
H54B H 0.7335 -0.0757 0.8499 0.113 Uiso 1 1 calc R . .
H54C H 0.6352 -0.0828 0.8279 0.113 Uiso 1 1 calc R . .
C55 C 0.5733(3) -0.05462(15) 0.6825(3) 0.0630(16) Uani 1 1 d . . .
H55A H 0.5686 -0.0319 0.6993 0.094 Uiso 1 1 calc R . .
H55B H 0.5278 -0.0685 0.6848 0.094 Uiso 1 1 calc R . .
H55C H 0.5686 -0.0540 0.6304 0.094 Uiso 1 1 calc R . .
C56 C 1.1711(9) 0.0751(5) 0.5043(10) 0.103(5) Uani 0.50 1 d PDU . .
H56A H 1.1851 0.0871 0.4669 0.155 Uiso 0.50 1 calc PR . .
H56B H 1.1936 0.0523 0.5100 0.155 Uiso 0.50 1 calc PR . .
H56C H 1.1963 0.0866 0.5530 0.155 Uiso 0.50 1 calc PR . .
C57 C 1.0748(10) 0.0737(5) 0.4778(9) 0.232(17) Uani 0.50 1 d PDU . .
H57A H 1.0518 0.0967 0.4717 0.279 Uiso 0.50 1 calc PR . .
H57B H 1.0491 0.0624 0.4281 0.279 Uiso 0.50 1 calc PR . .
C58 C 1.0520(10) 0.0549(3) 0.5353(9) 0.137(8) Uani 0.50 1 d PDU . .
H58A H 1.0738 0.0662 0.5850 0.164 Uiso 0.50 1 calc PR . .
H58B H 1.0727 0.0315 0.5419 0.164 Uiso 0.50 1 calc PR . .
C59 C 0.9551(9) 0.0566(4) 0.4954(9) 0.141(9) Uani 0.50 1 d PDU . .
H59A H 0.9337 0.0795 0.4966 0.170 Uiso 0.50 1 calc PR . .
H59B H 0.9339 0.0488 0.4425 0.170 Uiso 0.50 1 calc PR . .
C60 C 0.9320(12) 0.0326(4) 0.5453(10) 0.193(14) Uani 0.50 1 d PDU . .
H60A H 0.9083 0.0444 0.5771 0.232 Uiso 0.50 1 calc PR . .
H60B H 0.9812 0.0189 0.5778 0.232 Uiso 0.50 1 calc PR . .
C61 C 0.8648(17) 0.0116(7) 0.4837(15) 0.44(3) Uani 0.50 1 d PDU . .
H61A H 0.8400 -0.0044 0.5071 0.658 Uiso 0.50 1 calc PR . .
H61B H 0.8912 -0.0005 0.4550 0.658 Uiso 0.50 1 calc PR . .
H61C H 0.8202 0.0263 0.4495 0.658 Uiso 0.50 1 calc PR . .
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
C2 O1 C1 118.3(3) . . ?
C19 O2 C20 118.5(3) . . ?
C27 O4 C28 119.5(3) . . ?
C32 O6 C33 120.3(3) . . ?
C38 O7 C37 118.0(3) . . ?
C51 O9 C52 120.3(4) . . ?
C27 N1 C8 119.8(4) . . ?
C27 N1 C9 123.4(3) . . ?
C8 N1 C9 116.7(3) . . ?
C21 N2 C10 120.8(3) . . ?
C21 N2 C11 119.5(3) . . ?
C10 N2 C11 115.5(3) . . ?
C32 N3 C13 118.1(4) . . ?
C32 N3 C12 123.6(3) . . ?
C13 N3 C12 117.2(4) . . ?
C51 N4 C44 119.5(4) . . ?
C51 N4 C45 122.7(4) . . ?
C44 N4 C45 117.5(4) . . ?
C47 N5 C46 121.3(3) . 2_756 ?
C47 N5 C46 121.3(3) . . ?
C46 N5 C46 117.5(5) 2_756 . ?
O1 C1 C20 107.4(3) . . ?
O1 C2 C3 124.0(4) . . ?
O1 C2 C7 115.0(4) . . ?
C3 C2 C7 120.9(4) . . ?
C4 C3 C2 119.0(4) . . ?
C5 C4 C3 121.1(4) . . ?
C4 C5 C6 119.2(5) . . ?
C7 C6 C5 121.2(4) . . ?
C6 C7 C2 118.5(4) . . ?
C6 C7 C8 122.4(4) . . ?
C2 C7 C8 119.0(4) . . ?
N1 C8 C7 112.7(4) . . ?
N1 C9 C10 111.5(3) . . ?
N2 C10 C9 114.6(3) . . ?
N2 C11 C12 113.5(3) . . ?
N3 C12 C11 110.5(3) . . ?
N3 C13 C14 115.4(4) . . ?
C15 C14 C19 117.7(5) . . ?
C15 C14 C13 123.5(4) . . ?
C19 C14 C13 118.8(4) . . ?
C14 C15 C16 121.9(5) . . ?
C17 C16 C15 118.0(6) . . ?
C16 C17 C18 122.6(5) . . ?
C19 C18 C17 118.3(5) . . ?
O2 C19 C18 124.7(4) . . ?
O2 C19 C14 113.8(4) . . ?
C18 C19 C14 121.5(5) . . ?
O2 C20 C1 106.5(4) . . ?
N2 C21 C26 120.1(4) . . ?
N2 C21 C22 122.2(4) . . ?
C26 C21 C22 117.6(4) . . ?
C23 C22 C21 120.0(5) . . ?
C24 C23 C22 121.9(5) . . ?
C23 C24 C25 118.7(5) . . ?
C26 C25 C24 120.2(5) . . ?
C25 C26 C21 121.5(5) . . ?
O3 C27 O4 125.6(4) . . ?
O3 C27 N1 124.1(4) . . ?
O4 C27 N1 110.3(4) . . ?
O4 C28 C29 110.8(4) . . ?
O4 C28 C30 110.6(3) . . ?
C29 C28 C30 112.1(4) . . ?
O4 C28 C31 101.2(3) . . ?
C29 C28 C31 111.0(4) . . ?
C30 C28 C31 110.7(4) . . ?
O5 C32 N3 124.8(4) . . ?
O5 C32 O6 124.7(4) . . ?
N3 C32 O6 110.4(4) . . ?
O6 C33 C35 110.7(4) . . ?
O6 C33 C34 110.5(4) . . ?
C35 C33 C34 111.6(4) . . ?
O6 C33 C36 101.4(3) . . ?
C35 C33 C36 111.5(4) . . ?
C34 C33 C36 110.6(4) . . ?
O7 C37 C37 107.5(3) . 2_756 ?
O7 C38 C39 124.2(4) . . ?
O7 C38 C43 115.1(4) . . ?
C39 C38 C43 120.7(5) . . ?
C38 C39 C40 119.4(5) . . ?
C41 C40 C39 120.7(5) . . ?
C40 C41 C42 119.0(5) . . ?
C43 C42 C41 121.5(5) . . ?
C42 C43 C38 118.8(5) . . ?
C42 C43 C44 122.7(4) . . ?
C38 C43 C44 118.6(4) . . ?
N4 C44 C43 114.2(4) . . ?
N4 C45 C46 110.3(4) . . ?
N5 C46 C45 114.9(4) . . ?
N5 C47 C48 121.4(3) . . ?
N5 C47 C48 121.4(3) . 2_756 ?
C48 C47 C48 117.2(6) . 2_756 ?
C49 C48 C47 120.9(5) . . ?
C48 C49 C50 121.7(5) . . ?
C49 C50 C49 117.5(6) 2_756 . ?
O8 C51 O9 125.3(4) . . ?
O8 C51 N4 123.5(4) . . ?
O9 C51 N4 111.1(4) . . ?
O9 C52 C55 110.8(4) . . ?
O9 C52 C53 101.7(4) . . ?
C55 C52 C53 111.4(4) . . ?
O9 C52 C54 109.2(4) . . ?
C55 C52 C54 112.7(5) . . ?
C53 C52 C54 110.6(5) . . ?
C58 C57 C56 110.0(13) . . ?
C57 C58 C59 99.4(6) . . ?
C60 C59 C58 99.5(6) . . ?
C59 C60 C61 99.4(6) . . ?
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
O1 C2 1.371(5) . ?
O1 C1 1.430(5) . ?
O2 C19 1.367(6) . ?
O2 C20 1.442(5) . ?
O3 C27 1.211(5) . ?
O4 C27 1.352(5) . ?
O4 C28 1.472(5) . ?
O5 C32 1.206(5) . ?
O6 C32 1.358(5) . ?
O6 C33 1.468(5) . ?
O7 C38 1.366(5) . ?
O7 C37 1.434(5) . ?
O8 C51 1.219(5) . ?
O9 C51 1.350(5) . ?
O9 C52 1.468(5) . ?
N1 C27 1.357(5) . ?
N1 C8 1.459(5) . ?
N1 C9 1.463(5) . ?
N2 C21 1.399(5) . ?
N2 C10 1.455(5) . ?
N2 C11 1.457(5) . ?
N3 C32 1.357(5) . ?
N3 C13 1.463(5) . ?
N3 C12 1.464(5) . ?
N4 C51 1.352(6) . ?
N4 C44 1.448(6) . ?
N4 C45 1.466(6) . ?
N5 C47 1.388(8) . ?
N5 C46 1.451(5) 2_756 ?
N5 C46 1.451(5) . ?
C1 C20 1.494(6) . ?
C2 C3 1.388(6) . ?
C2 C7 1.404(6) . ?
C3 C4 1.388(6) . ?
C4 C5 1.380(7) . ?
C5 C6 1.394(6) . ?
C6 C7 1.380(6) . ?
C7 C8 1.520(6) . ?
C9 C10 1.523(6) . ?
C11 C12 1.526(6) . ?
C13 C14 1.492(6) . ?
C14 C15 1.373(7) . ?
C14 C19 1.408(6) . ?
C15 C16 1.400(8) . ?
C16 C17 1.364(8) . ?
C17 C18 1.383(8) . ?
C18 C19 1.377(7) . ?
C21 C26 1.399(6) . ?
C21 C22 1.399(6) . ?
C22 C23 1.377(6) . ?
C23 C24 1.373(8) . ?
C24 C25 1.390(8) . ?
C25 C26 1.373(7) . ?
C28 C29 1.513(6) . ?
C28 C30 1.521(6) . ?
C28 C31 1.526(6) . ?
C33 C35 1.513(7) . ?
C33 C34 1.517(6) . ?
C33 C36 1.524(7) . ?
C37 C37 1.490(9) 2_756 ?
C38 C39 1.387(7) . ?
C38 C43 1.397(6) . ?
C39 C40 1.393(7) . ?
C40 C41 1.383(7) . ?
C41 C42 1.393(8) . ?
C42 C43 1.380(7) . ?
C43 C44 1.511(7) . ?
C45 C46 1.521(7) . ?
C47 C48 1.403(6) . ?
C47 C48 1.403(6) 2_756 ?
C48 C49 1.379(7) . ?
C49 C50 1.388(6) . ?
C50 C49 1.388(6) 2_756 ?
C52 C55 1.504(7) . ?
C52 C53 1.514(7) . ?
C52 C54 1.521(7) . ?
C56 C57 1.499(4) . ?
C57 C58 1.497(4) . ?
C58 C59 1.502(5) . ?
C59 C60 1.499(4) . ?
C60 C61 1.502(5) . ?
