#------------------------------------------------------------------------------
#$Date: 2019-11-17 15:49:24 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/92/1549264.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_1549264
loop_
_publ_author_name
'Mon, Marta'
'Bruno, Rosaria'
'Ferrando-Soria, Jesús'
'Bartella, Lucia'
'Di Donna, Leonardo'
'Talia, Marianna'
'Lappano, Rosamaria'
'Maggiolini, Marcello'
'Armentano, Donatella'
'Pardo, Emilio'
_publ_section_title
;
 Crystallographic snapshots of host--guest interactions in
 drugs@metal--organic frameworks: towards mimicking molecular recognition
 processes
;
_journal_issue                   4
_journal_name_full               'Materials Horizons'
_journal_page_first              683
_journal_paper_doi               10.1039/C8MH00302E
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C42 H83 Ca Cu6 N9 O54'
_chemical_formula_weight         1999.49
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-02-14 deposited with the CCDC.
2018-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   17.9607(11)
_cell_length_b                   17.9607(11)
_cell_length_c                   12.6765(8)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.25
_cell_volume                     3541.4(4)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            46482
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.283
_diffrn_reflns_theta_min         1.309
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.967
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_description       hexagonal-prisms
_exptl_crystal_F_000             2048
_exptl_crystal_recrystallization_method 'slow diffusion'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.318
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.238
_refine_ls_abs_structure_details
;
 Flack x determined using 1946 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.060(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5314
_refine_ls_number_restraints     239
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1222P)²+5.7840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1531
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4514
_reflns_number_total             5314
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8mh00302e2.cif
_cod_data_source_block           SER_C_0m
_cod_depositor_comments
'Adding full bibliography for 1549262--1549266.cif.'
_cod_original_cell_volume        3541.4(5)
_cod_database_code               1549264
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ca1 Ca 0.3333 0.6667 0.9538(3) 0.0117(3) Uani 1 3 d S T P
Cu1 Cu 0.44760(5) 0.86155(5) 0.82146(10) 0.0207(3) Uani 1 1 d . . .
Cu2 Cu 0.44158(5) 0.86228(5) 1.08373(11) 0.0217(3) Uani 1 1 d . . .
O1H O 0.4638(2) 0.8203(2) 0.9544(5) 0.0173(7) Uani 1 1 d . . .
N1 N 0.4108(4) 0.9020(4) 0.7033(6) 0.0246(14) Uani 1 1 d . . .
N2 N 0.3994(5) 0.9019(4) 1.1977(6) 0.0276(15) Uani 1 1 d . . .
O1 O 0.5558(3) 0.9791(3) 0.8100(5) 0.0284(13) Uani 1 1 d . . .
O2 O 0.5093(5) 0.7978(4) 0.7241(6) 0.0426(18) Uani 1 1 d . . .
O3 O 0.3256(3) 0.7619(3) 0.8148(5) 0.0224(11) Uani 1 1 d . . .
O4 O 0.5006(4) 0.7977(4) 1.1871(6) 0.0376(16) Uani 1 1 d . . .
O5 O 0.5493(3) 0.9794(3) 1.0976(5) 0.0255(12) Uani 1 1 d . . .
O6 O 0.3226(3) 0.7607(3) 1.0901(5) 0.0235(11) Uani 1 1 d . . .
C1 C 0.4865(6) 0.7191(5) 0.7388(8) 0.032(2) Uani 1 1 d . . .
C2 C 0.3226(5) 0.8450(6) 0.6657(8) 0.034(2) Uani 1 1 d . . .
H2A H 0.2894 0.8760 0.6675 0.040 Uiso 1 1 calc R U .
C3 C 0.5390(5) 1.0224(5) 1.1704(7) 0.0217(15) Uani 1 1 d . . .
C4 C 0.4535(5) 0.9800(5) 1.2328(7) 0.0246(16) Uani 1 1 d . . .
C5 C 0.2748(5) 0.7613(5) 1.1653(7) 0.0275(18) Uani 1 1 d . . .
C6 C 0.3125(7) 0.8431(6) 1.2373(10) 0.051(3) Uani 1 1 d . . .
H6A H 0.3152 0.8272 1.3122 0.061 Uiso 1 1 calc R U .
C1H C 0.3219(8) 0.8112(8) 0.5495(9) 0.078(4) Uani 1 1 d D U .
H1HA H 0.2615 0.7705 0.5299 0.093 Uiso 1 1 calc R U .
H1HB H 0.3434 0.8608 0.5007 0.093 Uiso 1 1 calc R U .
O2H O 0.3704(13) 0.7702(13) 0.5327(16) 0.172(7) Uani 1 1 d D U .
H2HC H 0.3373 0.7167 0.5310 0.257 Uiso 1 1 calc R U .
C2H C 0.2533(8) 0.8838(8) 1.2282(16) 0.103(6) Uani 1 1 d D U .
H2HA H 0.1957 0.8424 1.2563 0.123 Uiso 1 1 calc R U .
H2HB H 0.2774 0.9360 1.2727 0.123 Uiso 1 1 calc R U .
O3H O 0.2440(11) 0.9065(12) 1.1213(17) 0.170(7) Uani 1 1 d D U .
H3HA H 0.2682 0.9602 1.1159 0.255 Uiso 1 1 calc R U .
O1W O 0.3278(9) 0.9893(8) 1.4600(14) 0.062(4) Uani 0.5 1 d . . P
O2W O 0.3603(12) 1.4776(18) 0.4015(15) 0.230(11) Uani 1 1 d . U .
O3W O 0.3723(8) 1.1783(13) 1.452(2) 0.171(6) Uani 1 1 d . U .
O4W O 0.4375(12) 1.3811(12) 0.4457(18) 0.174(7) Uani 1 1 d . U .
O5W O 0.2863(17) 1.3719(17) 0.579(2) 0.096(7) Uani 0.5 1 d . U P
O5WA O 0.247(2) 1.327(2) 0.644(2) 0.130(11) Uani 0.5 1 d . U P
C1C C 0.164(3) 1.071(3) 1.544(6) 0.76(5) Uani 0.6667 1 d D U P
C2C C 0.136(4) 1.136(4) 1.513(5) 0.73(5) Uani 0.6667 1 d D U P
H2CB H 0.0761 1.0915 1.4940 0.880 Uiso 0.6667 1 calc R U P
C3C C 0.122(3) 1.113(4) 1.695(5) 0.75(5) Uani 0.6667 1 d D U P
C4C C 0.155(3) 1.057(3) 1.655(6) 0.77(5) Uani 0.6667 1 d D U P
C5C C 0.155(4) 1.180(4) 1.405(4) 0.69(4) Uani 0.6667 1 d D U P
H5CA H 0.1049 1.1455 1.3580 0.824 Uiso 0.6667 1 calc R U P
C6C C 0.167(6) 1.269(4) 1.413(7) 0.68(4) Uani 0.6667 1 d D U P
H6CA H 0.2287 1.3116 1.4237 0.820 Uiso 0.6667 1 calc R U P
H6CB H 0.1484 1.2837 1.3463 0.820 Uiso 0.6667 1 calc R U P
O3' O 0.108(5) 1.115(5) 1.792(5) 0.62(5) Uani 0.6667 1 d D U P
O1C O 0.190(5) 1.041(4) 1.463(7) 0.76(7) Uani 0.6667 1 d D U P
H1CA H 0.2165 1.0801 1.4190 1.137 Uiso 0.6667 1 calc R U P
O2C O 0.118(3) 1.274(2) 1.498(4) 0.35(3) Uani 0.6667 1 d D U P
H2CA H 0.1120 1.2375 1.5442 0.529 Uiso 0.6667 1 calc R U P
O3C O 0.113(4) 1.155(4) 1.613(5) 0.75(5) Uani 0.6667 1 d D U P
O4C O 0.173(6) 1.006(6) 1.712(8) 0.82(7) Uani 0.6667 1 d D U P
H4CA H 0.1328 0.9549 1.7053 1.229 Uiso 0.6667 1 calc R U P
O5C O 0.230(6) 1.189(6) 1.357(6) 0.69(7) Uani 0.6667 1 d D U P
H5CB H 0.2216 1.1811 1.2920 1.037 Uiso 0.6667 1 calc R U 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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
O6 Ca1 O6 77.2(2) . 2_665
O6 Ca1 O6 77.2(2) . 3_565
O6 Ca1 O6 77.2(2) 2_665 3_565
O6 Ca1 O3 88.59(13) . .
O6 Ca1 O3 139.03(17) 2_665 .
O6 Ca1 O3 137.08(17) 3_565 .
O6 Ca1 O3 137.08(17) . 2_665
O6 Ca1 O3 88.59(13) 2_665 2_665
O6 Ca1 O3 139.03(17) 3_565 2_665
O3 Ca1 O3 76.1(2) . 2_665
O6 Ca1 O3 139.03(17) . 3_565
O6 Ca1 O3 137.08(17) 2_665 3_565
O6 Ca1 O3 88.59(13) 3_565 3_565
O3 Ca1 O3 76.1(2) . 3_565
O3 Ca1 O3 76.1(2) 2_665 3_565
O6 Ca1 O1H 70.59(17) . 2_665
O6 Ca1 O1H 66.96(17) 2_665 2_665
O6 Ca1 O1H 135.8(2) 3_565 2_665
O3 Ca1 O1H 72.08(17) . 2_665
O3 Ca1 O1H 66.58(17) 2_665 2_665
O3 Ca1 O1H 135.4(2) 3_565 2_665
O6 Ca1 O1H 66.96(17) . .
O6 Ca1 O1H 135.8(2) 2_665 .
O6 Ca1 O1H 70.59(17) 3_565 .
O3 Ca1 O1H 66.57(17) . .
O3 Ca1 O1H 135.4(2) 2_665 .
O3 Ca1 O1H 72.08(18) 3_565 .
O1H Ca1 O1H 119.998(4) 2_665 .
O6 Ca1 O1H 135.8(2) . 3_565
O6 Ca1 O1H 70.59(17) 2_665 3_565
O6 Ca1 O1H 66.96(17) 3_565 3_565
O3 Ca1 O1H 135.4(2) . 3_565
O3 Ca1 O1H 72.08(17) 2_665 3_565
O3 Ca1 O1H 66.58(17) 3_565 3_565
O1H Ca1 O1H 119.999(5) 2_665 3_565
O1H Ca1 O1H 120.000(4) . 3_565
O6 Ca1 Cu2 64.70(12) . 2_665
O6 Ca1 Cu2 34.59(11) 2_665 2_665
O6 Ca1 Cu2 105.13(16) 3_565 2_665
O3 Ca1 Cu2 104.69(12) . 2_665
O3 Ca1 Cu2 80.60(12) 2_665 2_665
O3 Ca1 Cu2 155.77(13) 3_565 2_665
O1H Ca1 Cu2 33.26(14) 2_665 2_665
O1H Ca1 Cu2 131.05(13) . 2_665
O1H Ca1 Cu2 100.07(10) 3_565 2_665
O6 Ca1 Cu2 34.59(11) . .
O6 Ca1 Cu2 105.13(16) 2_665 .
O6 Ca1 Cu2 64.70(11) 3_565 .
O3 Ca1 Cu2 80.59(12) . .
O3 Ca1 Cu2 155.77(13) 2_665 .
O3 Ca1 Cu2 104.69(12) 3_565 .
O1H Ca1 Cu2 100.07(10) 2_665 .
O1H Ca1 Cu2 33.26(14) . .
O1H Ca1 Cu2 131.05(13) 3_565 .
Cu2 Ca1 Cu2 99.27(7) 2_665 .
O6 Ca1 Cu2 105.13(16) . 3_565
O6 Ca1 Cu2 64.70(11) 2_665 3_565
O6 Ca1 Cu2 34.59(11) 3_565 3_565
O3 Ca1 Cu2 155.77(13) . 3_565
O3 Ca1 Cu2 104.69(12) 2_665 3_565
O3 Ca1 Cu2 80.60(12) 3_565 3_565
O1H Ca1 Cu2 131.05(13) 2_665 3_565
O1H Ca1 Cu2 100.07(10) . 3_565
O1H Ca1 Cu2 33.26(14) 3_565 3_565
Cu2 Ca1 Cu2 99.27(7) 2_665 3_565
Cu2 Ca1 Cu2 99.27(7) . 3_565
O1H Cu1 N1 167.8(3) . .
O1H Cu1 O3 90.06(19) . .
N1 Cu1 O3 82.9(3) . .
O1H Cu1 O1 102.2(2) . .
N1 Cu1 O1 83.3(3) . .
O3 Cu1 O1 164.6(2) . .
O1H Cu1 O2 94.3(2) . .
N1 Cu1 O2 96.4(3) . .
O3 Cu1 O2 96.6(2) . .
O1 Cu1 O2 91.7(2) . .
O1H Cu1 Ca1 46.81(11) . .
N1 Cu1 Ca1 128.0(2) . .
O3 Cu1 Ca1 45.26(15) . .
O1 Cu1 Ca1 148.67(17) . .
O2 Cu1 Ca1 86.96(16) . .
N2 Cu2 O1H 168.3(3) . .
N2 Cu2 O6 82.4(3) . .
O1H Cu2 O6 90.8(2) . .
N2 Cu2 O5 84.2(3) . .
O1H Cu2 O5 101.7(2) . .
O6 Cu2 O5 166.0(2) . .
N2 Cu2 O4 97.1(3) . .
O1H Cu2 O4 92.8(2) . .
O6 Cu2 O4 93.9(2) . .
O5 Cu2 O4 91.8(2) . .
N2 Cu2 Ca1 127.3(2) . .
O1H Cu2 Ca1 47.17(11) . .
O6 Cu2 Ca1 44.98(16) . .
O5 Cu2 Ca1 148.43(17) . .
O4 Cu2 Ca1 85.80(15) . .
Cu1 O1H Cu2 119.63(18) . .
Cu1 O1H Ca1 100.3(2) . .
Cu2 O1H Ca1 99.6(2) . .
C3 N1 C2 125.6(7) 4_674 .
C3 N1 Cu1 117.8(6) 4_674 .
C2 N1 Cu1 116.3(5) . .
C4 N2 C6 127.0(8) . .
C4 N2 Cu2 115.3(6) . .
C6 N2 Cu2 117.6(6) . .
C4 O1 Cu1 108.5(5) 4_674 .
C1 O2 Cu1 120.3(6) . .
C1 O3 Cu1 113.8(5) 2_665 .
C1 O3 Ca1 145.8(5) 2_665 .
Cu1 O3 Ca1 99.8(2) . .
C5 O4 Cu2 119.9(5) 3_565 .
C3 O5 Cu2 109.8(5) . .
C5 O6 Cu2 115.8(5) . .
C5 O6 Ca1 142.9(5) . .
Cu2 O6 Ca1 100.4(2) . .
O2 C1 O3 122.5(8) . 3_565
O2 C1 C2 118.5(8) . 3_565
O3 C1 C2 119.0(7) 3_565 3_565
N1 C2 C1 107.8(6) . 2_665
N1 C2 C1H 111.4(8) . .
C1 C2 C1H 108.0(8) 2_665 .
O5 C3 N1 130.2(8) . 4_675
O5 C3 C4 118.7(5) . .
N1 C3 C4 111.0(6) 4_675 .
O1 C4 N2 128.8(8) 4_675 .
O1 C4 C3 119.3(6) 4_675 .
N2 C4 C3 111.9(6) . .
O4 C5 O6 126.0(7) 2_665 .
O4 C5 C6 116.5(7) 2_665 .
O6 C5 C6 117.5(7) . .
N2 C6 C2H 111.4(9) . .
N2 C6 C5 106.3(7) . .
C2H C6 C5 108.6(9) . .
O2H C1H C2 116.7(12) . .
O3H C2H C6 113.6(11) . .
O1C C1C C4C 135.5(16) . .
O1C C1C C2C 114.7(18) . .
C4C C1C C2C 109.8(14) . .
O3C C2C C5C 133(2) . .
O3C C2C C1C 101.0(16) . .
C5C C2C C1C 123.8(15) . .
O3' C3C O3C 131(2) . .
O3' C3C C4C 120(2) . .
O3C C3C C4C 108.3(11) . .
O4C C4C C1C 127.5(17) . .
O4C C4C C3C 126.8(19) . .
C1C C4C C3C 105.7(10) . .
O5C C5C C6C 107.0(14) . .
O5C C5C C2C 113.0(16) . .
C6C C5C C2C 112(2) . .
O2C C6C C5C 110.1(15) . .
C3C O3C C2C 115.3(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O6 2.491(6) .
Ca1 O6 2.491(6) 2_665
Ca1 O6 2.491(6) 3_565
Ca1 O3 2.507(6) .
Ca1 O3 2.507(6) 2_665
Ca1 O3 2.507(6) 3_565
Ca1 O1H 2.577(3) 2_665
Ca1 O1H 2.577(3) .
Ca1 O1H 2.577(3) 3_565
Ca1 Cu2 3.4650(18) 2_665
Ca1 Cu2 3.4650(18) .
Ca1 Cu2 3.4650(18) 3_565
Cu1 O1H 1.921(6) .
Cu1 N1 1.921(7) .
Cu1 O3 2.022(5) .
Cu1 O1 2.038(5) .
Cu1 O2 2.309(7) .
Cu2 N2 1.926(7) .
Cu2 O1H 1.927(6) .
Cu2 O6 2.000(5) .
Cu2 O5 2.032(5) .
Cu2 O4 2.327(7) .
N1 C3 1.268(10) 4_674
N1 C2 1.470(10) .
N2 C4 1.321(10) .
N2 C6 1.467(12) .
O1 C4 1.284(10) 4_674
O2 C1 1.274(10) .
O3 C1 1.290(11) 2_665
O4 C5 1.228(10) 3_565
O5 C3 1.274(10) .
O6 C5 1.286(10) .
C1 O3 1.290(11) 3_565
C1 C2 1.521(12) 3_565
C2 C1 1.521(12) 2_665
C2 C1H 1.591(15) .
C3 N1 1.268(10) 4_675
C3 C4 1.547(8) .
C4 O1 1.284(10) 4_675
C5 O4 1.228(10) 2_665
C5 C6 1.567(11) .
C6 C2H 1.565(19) .
C1H O2H 1.410(12) .
C2H O3H 1.449(13) .
O5W O5WA 1.12(4) .
C1C O1C 1.352(14) .
C1C C4C 1.423(13) .
C1C C2C 1.542(14) .
C2C O3C 1.424(14) .
C2C C5C 1.524(15) .
C3C O3' 1.251(14) .
C3C O3C 1.351(13) .
C3C C4C 1.480(13) .
C4C O4C 1.328(13) .
C5C O5C 1.411(15) .
C5C C6C 1.501(15) .
C6C O2C 1.417(14) .
