#------------------------------------------------------------------------------
#$Date: 2016-11-18 08:38:14 +0200 (Fri, 18 Nov 2016) $
#$Revision: 188553 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/71/7227130.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_7227130
loop_
_publ_author_name
'Tanaka, Koichi'
'Nagase, Shohei'
'Anami, Suguru'
'Wierzbicki, Michal'
'Urbanczyk-Lipkowska, Zofia'
_publ_section_title
;
 Enantioselective Diels--Alder reaction in confined space of homochiral
 metal--organic frameworks
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA23740A
_journal_year                    2016
_chemical_absolute_configuration (R)
_chemical_formula_moiety         'MOF-1A+3DMF+MeOH+2-3 extra DMF'
_chemical_formula_sum            'C78 H64 Cu2 N3 O16'
_chemical_formula_weight         1426.43
_chemical_name_common            (R)-MOF-1A
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2'
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-06-03 deposited with the CCDC.
2016-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   33.835(5)
_cell_length_b                   33.835(5)
_cell_length_c                   39.859(8)
_cell_measurement_reflns_used    827
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      7.9182
_cell_measurement_theta_min      3.9497
_cell_volume                     39517(11)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'MXCuBE (Gabadinho, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    Mercury
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.724
_diffrn_measured_fraction_theta_max 0.404
_diffrn_measurement_device_type  'MD2 instrument with a mini-kappa goniostat'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6888
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.724
_diffrn_reflns_Laue_measured_fraction_max 0.404
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            137923
_diffrn_reflns_point_group_measured_fraction_full 0.714
_diffrn_reflns_point_group_measured_fraction_max 0.392
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.997
_diffrn_reflns_theta_min         0.862
_diffrn_source                   'P13 Beamline PETRA III Synchrotron'
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_meas      1.328
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             13302
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.952
_exptl_transmission_factor_min   0.862
_refine_diff_density_max         1.619
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details
;
 Flack x determined using 7528 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
 
;
_refine_ls_abs_structure_Flack   0.055(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         17540
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.584
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          2.607
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1845P)²+77.6029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2230
_refine_ls_wR_factor_ref         0.2263
_reflns_Friedel_coverage         0.869
_reflns_Friedel_fraction_full    0.703
_reflns_Friedel_fraction_max     0.380
_reflns_number_gt                25498
_reflns_number_total             49125
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra23740a2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        39518(16)
_cod_database_code               7227130
_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           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.33396(3) 0.51263(2) 0.23397(2) 0.0160(2) Uani 1 1 d . . . . .
Cu2 Cu 0.29753(3) 0.44215(2) 0.27454(2) 0.0155(2) Uani 1 1 d . . . . .
O1 O 0.24547(18) 0.4166(2) 0.24358(11) 0.0336(12) Uani 1 1 d . . . . .
C2 C 0.2442(3) 0.4404(3) 0.21934(14) 0.0307(17) Uani 1 1 d . U . . .
O3 O 0.2748(2) 0.4806(2) 0.21242(13) 0.0436(16) Uani 1 1 d . . . . .
C4 C 0.2029(3) 0.4185(3) 0.19726(17) 0.0331(16) Uani 1 1 d . U . . .
C5 C 0.2081(3) 0.4369(4) 0.1648(2) 0.049(2) Uani 1 1 d . U . . .
H5 H 0.2357 0.4613 0.1576 0.058 Uiso 1 1 calc R U . . .
C6 C 0.1696(4) 0.4167(4) 0.1437(2) 0.058(3) Uani 1 1 d . . . . .
H6 H 0.1716 0.4284 0.1222 0.070 Uiso 1 1 calc R U . . .
C7 C 0.1286(4) 0.3796(3) 0.1543(2) 0.054(3) Uani 1 1 d . . . . .
C8 C 0.1268(3) 0.3628(4) 0.1868(2) 0.055(3) Uani 1 1 d . . . . .
H8 H 0.0997 0.3381 0.1945 0.066 Uiso 1 1 calc R U . . .
C9 C 0.1642(3) 0.3820(3) 0.2072(2) 0.0420(19) Uani 1 1 d . U . . .
H9 H 0.1627 0.3696 0.2283 0.050 Uiso 1 1 calc R U . . .
C10 C 0.0884(4) 0.3584(4) 0.1313(3) 0.063(3) Uani 1 1 d . . . . .
C11 C 0.0738(4) 0.3855(5) 0.1172(3) 0.082(4) Uani 1 1 d . . . . .
H11 H 0.0906 0.4169 0.1205 0.099 Uiso 1 1 calc R U . . .
C12 C 0.0344(4) 0.3671(4) 0.0980(3) 0.075(4) Uani 1 1 d . . . . .
C13 C 0.0071(4) 0.3206(4) 0.0947(2) 0.076(4) Uani 1 1 d . . . . .
C14 C 0.0222(3) 0.2918(4) 0.10758(18) 0.056(3) Uani 1 1 d . . . . .
C15 C -0.0015(4) 0.2437(4) 0.1024(2) 0.071(4) Uani 1 1 d . . . . .
H15 H -0.0302 0.2299 0.0924 0.085 Uiso 1 1 calc R U . . .
C16 C 0.0170(4) 0.2167(4) 0.1119(2) 0.061(3) Uani 1 1 d . . . . .
H16 H 0.0015 0.1855 0.1074 0.073 Uiso 1 1 calc R U . . .
C17 C 0.0595(4) 0.2374(4) 0.1284(2) 0.061(3) Uani 1 1 d . . . . .
H17 H 0.0723 0.2198 0.1346 0.073 Uiso 1 1 calc R U . . .
C18 C 0.0811(3) 0.2813(3) 0.13506(19) 0.053(3) Uani 1 1 d . . . . .
H18 H 0.1087 0.2936 0.1466 0.064 Uiso 1 1 calc R U . . .
C19 C 0.0645(3) 0.3111(4) 0.12548(18) 0.056(3) Uani 1 1 d . . . . .
O20 O 0.0214(3) 0.3958(3) 0.0831(3) 0.114(5) Uani 1 1 d . . . . .
H20 H 0.0439 0.4180 0.0751 0.170 Uiso 1 1 calc R U . . .
C21 C -0.0371(4) 0.3010(4) 0.07541(19) 0.066(3) Uani 1 1 d . . . . .
C22 C -0.0413(4) 0.2839(9) 0.0426(3) 0.141(10) Uani 1 1 d . U . . .
O23 O -0.0133(4) 0.2806(7) 0.0373(2) 0.231(11) Uani 1 1 d . U . . .
H23 H -0.0157 0.2703 0.0183 0.346 Uiso 1 1 calc R U . . .
C24 C -0.0787(4) 0.2638(6) 0.0244(2) 0.107(6) Uani 1 1 d . . . . .
H24 H -0.0791 0.2503 0.0040 0.128 Uiso 1 1 calc R U . . .
C25 C -0.1157(3) 0.2630(4) 0.03585(17) 0.062(3) Uani 1 1 d . U . . .
C26 C -0.1169(3) 0.2816(3) 0.06837(16) 0.050(2) Uani 1 1 d . U . . .
C27 C -0.1555(3) 0.2817(3) 0.08149(18) 0.049(2) Uani 1 1 d . . . . .
H27 H -0.1820 0.2695 0.0687 0.059 Uiso 1 1 calc R U . . .
C28 C -0.1552(4) 0.2992(3) 0.1124(2) 0.058(3) Uani 1 1 d . . . . .
H28 H -0.1810 0.2993 0.1203 0.070 Uiso 1 1 calc R U . . .
C29 C -0.1155(5) 0.3171(4) 0.1323(3) 0.065(3) Uani 1 1 d . . . . .
H29 H -0.1154 0.3284 0.1536 0.078 Uiso 1 1 calc R U . . .
C30 C -0.0761(4) 0.3179(3) 0.1202(2) 0.062(4) Uani 1 1 d . . . . .
H30 H -0.0500 0.3303 0.1335 0.075 Uiso 1 1 calc R U . . .
C31 C -0.0754(3) 0.3001(3) 0.08765(16) 0.051(3) Uani 1 1 d . . . . .
C32 C -0.1575(3) 0.2428(4) 0.01445(16) 0.050(3) Uani 1 1 d . U . . .
C33 C -0.1952(4) 0.2030(4) 0.02382(19) 0.060(3) Uani 1 1 d . . . . .
H33 H -0.1952 0.1893 0.0441 0.072 Uiso 1 1 calc R U . . .
C34 C -0.2335(3) 0.1827(3) 0.00331(16) 0.041(2) Uani 1 1 d . . . . .
H34 H -0.2590 0.1549 0.0089 0.049 Uiso 1 1 calc R U . . .
C35 C -0.2323(3) 0.2054(3) -0.02580(14) 0.047(2) Uani 1 1 d . . . . .
C36 C -0.1977(3) 0.2462(4) -0.03489(17) 0.052(3) Uani 1 1 d . . . . .
H36 H -0.1996 0.2611 -0.0538 0.063 Uiso 1 1 calc R U . . .
C37 C -0.1588(3) 0.2653(5) -0.0151(2) 0.064(3) Uani 1 1 d . . . . .
H37 H -0.1336 0.2929 -0.0212 0.076 Uiso 1 1 calc R U . . .
C38 C -0.2743(2) 0.1844(3) -0.04614(11) 0.0311(18) Uani 1 1 d . . . . .
O39 O 0.38983(18) 0.5378(2) 0.25899(10) 0.0431(15) Uani 1 1 d . . . . .
O40 O 0.35440(18) 0.48082(18) 0.29846(9) 0.0339(13) Uani 1 1 d . . . . .
O41 O 0.35188(19) 0.47387(18) 0.21071(8) 0.0318(13) Uani 1 1 d . . . . .
C42 C 0.3493(2) 0.4380(2) 0.22158(9) 0.0221(15) Uani 1 1 d . . . . .
O43 O 0.32845(18) 0.41710(18) 0.24807(8) 0.0285(11) Uani 1 1 d . . . . .
C44 C 0.3727(2) 0.4185(2) 0.20138(9) 0.0213(15) Uani 1 1 d . . . . .
C45 C 0.3739(3) 0.3801(3) 0.21170(12) 0.0348(19) Uani 1 1 d . . . . .
H45 H 0.3598 0.3656 0.2316 0.042 Uiso 1 1 calc R U . . .
C46 C 0.3961(3) 0.3636(3) 0.19216(12) 0.0290(18) Uani 1 1 d . . . . .
H46 H 0.3964 0.3374 0.1989 0.035 Uiso 1 1 calc R U . . .
C47 C 0.4184(2) 0.3857(2) 0.16229(10) 0.0231(15) Uani 1 1 d . . . . .
C48 C 0.4148(2) 0.4229(2) 0.15192(9) 0.0242(15) Uani 1 1 d . . . . .
H48 H 0.4276 0.4368 0.1315 0.029 Uiso 1 1 calc R U . . .
C49 C 0.3927(2) 0.4396(2) 0.17121(10) 0.0236(15) Uani 1 1 d . . . . .
H49 H 0.3912 0.4649 0.1641 0.028 Uiso 1 1 calc R U . . .
C50 C 0.4420(2) 0.3671(2) 0.14214(10) 0.0207(14) Uani 1 1 d . . . . .
C51 C 0.4881(2) 0.3964(2) 0.13034(10) 0.0242(16) Uani 1 1 d . . . . .
C52 C 0.5152(3) 0.4442(3) 0.13727(15) 0.040(2) Uani 1 1 d . . . . .
H52 H 0.5032 0.4584 0.1505 0.048 Uiso 1 1 calc R U . . .
C53 C 0.5572(3) 0.4685(3) 0.12511(19) 0.050(3) Uani 1 1 d . . . . .
H53 H 0.5737 0.4997 0.1295 0.060 Uiso 1 1 calc R U . . .
C54 C 0.5775(3) 0.4493(3) 0.10619(18) 0.044(2) Uani 1 1 d . . . . .
H54 H 0.6071 0.4672 0.0982 0.053 Uiso 1 1 calc R U . . .
C55 C 0.5541(3) 0.4044(3) 0.09939(13) 0.0340(18) Uani 1 1 d . . . . .
H55 H 0.5680 0.3917 0.0867 0.041 Uiso 1 1 calc R U . . .
C56 C 0.5090(2) 0.3758(3) 0.11091(10) 0.0264(16) Uani 1 1 d . . . . .
C57 C 0.4847(2) 0.3291(2) 0.10338(10) 0.0283(17) Uani 1 1 d . . . . .
C58 C 0.4406(3) 0.3025(3) 0.11411(12) 0.0325(18) Uani 1 1 d . . . . .
O59 O 0.4169(2) 0.2577(2) 0.10606(14) 0.0503(17) Uani 1 1 d . . . . .
H59 H 0.3910 0.2464 0.1138 0.075 Uiso 1 1 calc R U . . .
C60 C 0.4194(3) 0.3221(3) 0.13375(12) 0.0300(11) Uiso 1 1 d . . . . .
H60 H 0.3894 0.3038 0.1409 0.036 Uiso 1 1 calc R U . . .
C61 C 0.5070(2) 0.3088(2) 0.08320(9) 0.0228(15) Uani 1 1 d . . . . .
C62 C 0.5075(2) 0.3121(2) 0.04868(10) 0.0266(16) Uani 1 1 d . . . . .
O63 O 0.48764(18) 0.33457(19) 0.03474(8) 0.0343(13) Uani 1 1 d . . . . .
H63 H 0.4899 0.3345 0.0143 0.051 Uiso 1 1 calc R U . . .
C64 C 0.5285(2) 0.2935(2) 0.02885(9) 0.0250(16) Uani 1 1 d . . . . .
H64 H 0.5276 0.2951 0.0056 0.030 Uiso 1 1 calc R U . . .
C65 C 0.5502(2) 0.2730(2) 0.04327(10) 0.0247(15) Uani 1 1 d . . . . .
C66 C 0.5534(3) 0.2715(3) 0.07910(11) 0.0349(19) Uani 1 1 d . . . . .
C67 C 0.5821(4) 0.2579(4) 0.09539(13) 0.051(2) Uani 1 1 d . . . . .
H67 H 0.5997 0.2495 0.0827 0.062 Uiso 1 1 calc R U . . .
C68 C 0.5838(5) 0.2572(5) 0.12980(15) 0.073(4) Uani 1 1 d . . . . .
H68 H 0.6025 0.2480 0.1402 0.087 Uiso 1 1 calc R U . . .
C69 C 0.5577(4) 0.2701(4) 0.14939(13) 0.059(3) Uani 1 1 d . . . . .
H69 H 0.5573 0.2675 0.1726 0.071 Uiso 1 1 calc R U . . .
C70 C 0.5326(3) 0.2867(3) 0.13414(11) 0.049(2) Uani 1 1 d . . . . .
H70 H 0.5167 0.2968 0.1473 0.059 Uiso 1 1 calc R U . . .
C71 C 0.5304(3) 0.2887(3) 0.09864(10) 0.0326(18) Uani 1 1 d . . . . .
C72 C 0.5684(2) 0.2503(2) 0.02106(10) 0.0249(16) Uani 1 1 d . . . . .
C73 C 0.5920(3) 0.2717(3) -0.00820(13) 0.0290(18) Uani 1 1 d . . . . .
H73 H 0.5970 0.3006 -0.0135 0.035 Uiso 1 1 calc R U . . .
C74 C 0.6079(3) 0.2504(3) -0.02946(12) 0.0297(11) Uiso 1 1 d . . . . .
H74 H 0.6239 0.2651 -0.0488 0.036 Uiso 1 1 calc R U . . .
C75 C 0.5998(2) 0.2078(2) -0.02175(10) 0.0223(15) Uani 1 1 d . . . . .
C76 C 0.5766(3) 0.1855(3) 0.00719(12) 0.0286(17) Uani 1 1 d . . . . .
H76 H 0.5726 0.1570 0.0126 0.034 Uiso 1 1 calc R U . . .
C77 C 0.5595(3) 0.2065(3) 0.02794(12) 0.0315(19) Uani 1 1 d . . . . .
H77 H 0.5420 0.1910 0.0465 0.038 Uiso 1 1 calc R U . . .
C78 C 0.6170(2) 0.1855(2) -0.04359(11) 0.0217(16) Uani 1 1 d . . . . .
O79 O 0.3116(2) 0.54090(18) 0.26524(9) 0.0327(12) Uani 1 1 d . . . . .
O80 O 0.2727(2) 0.4742(2) 0.29707(10) 0.0381(14) Uani 1 1 d . . . . .
O201 O 0.2776(3) 0.39599(19) 0.31586(10) 0.0499(16) Uani 1 1 d D U . . .
C202 C 0.3113(6) 0.3923(5) 0.3294(2) 0.049(5) Uani 0.644(15) 1 d D . P A 1
H202 H 0.3359 0.3987 0.3155 0.059 Uiso 0.644(15) 1 calc R U P A 1
N203 N 0.3140(4) 0.3803(4) 0.36101(19) 0.050(4) Uani 0.644(15) 1 d D . P A 1
C204 C 0.3537(8) 0.3802(8) 0.3740(4) 0.108(11) Uani 0.644(15) 1 d D . P A 1
H20A H 0.3486 0.3706 0.3970 0.163 Uiso 0.644(15) 1 calc R U P A 1
H20B H 0.3594 0.3596 0.3611 0.163 Uiso 0.644(15) 1 calc R U P A 1
H20C H 0.3796 0.4105 0.3725 0.163 Uiso 0.644(15) 1 calc R U P A 1
C205 C 0.2783(5) 0.3731(4) 0.3845(2) 0.059(5) Uani 0.644(15) 1 d D . P A 1
H20D H 0.2847 0.3647 0.4060 0.089 Uiso 0.644(15) 1 calc R U P A 1
H20E H 0.2771 0.4007 0.3867 0.089 Uiso 0.644(15) 1 calc R U P A 1
H20F H 0.2495 0.3491 0.3764 0.089 Uiso 0.644(15) 1 calc R U P A 1
C212 C 0.2962(11) 0.3875(15) 0.3357(5) 0.057(4) Uani 0.356(15) 1 d D U P A 2
H212 H 0.3239 0.3895 0.3307 0.068 Uiso 0.356(15) 1 calc R U P A 2
N213 N 0.2785(7) 0.3750(7) 0.3657(3) 0.037(3) Uani 0.356(15) 1 d D U P A 2
C214 C 0.2362(8) 0.3691(10) 0.3780(5) 0.049(6) Uani 0.356(15) 1 d D U P A 2
H21A H 0.2324 0.3597 0.4011 0.074 Uiso 0.356(15) 1 calc R U P A 2
H21B H 0.2362 0.3974 0.3762 0.074 Uiso 0.356(15) 1 calc R U P A 2
H21C H 0.2115 0.3462 0.3649 0.074 Uiso 0.356(15) 1 calc R U P A 2
C215 C 0.3054(13) 0.3632(17) 0.3889(8) 0.095(12) Uani 0.356(15) 1 d D U P A 2
H21D H 0.2903 0.3545 0.4103 0.142 Uiso 0.356(15) 1 calc R U P A 2
H21E H 0.3079 0.3383 0.3798 0.142 Uiso 0.356(15) 1 calc R U P A 2
H21F H 0.3353 0.3892 0.3918 0.142 Uiso 0.356(15) 1 calc R U P A 2
O205 O 0.3262(4) 0.2213(3) 0.1209(3) 0.104(4) Uani 1 1 d . . . . .
C206 C 0.2951(5) 0.1852(6) 0.1345(4) 0.087(5) Uani 1 1 d . . . . .
H206 H 0.2737 0.1879 0.1474 0.105 Uiso 1 1 calc R U . . .
N207 N 0.2908(4) 0.1478(3) 0.1323(3) 0.081(4) Uani 1 1 d . . . . .
C208 C 0.2535(8) 0.1106(6) 0.1505(7) 0.189(14) Uani 1 1 d . . . . .
H20G H 0.2540 0.0829 0.1466 0.283 Uiso 1 1 calc R U . . .
H20H H 0.2570 0.1174 0.1741 0.283 Uiso 1 1 calc R U . . .
H20I H 0.2250 0.1071 0.1429 0.283 Uiso 1 1 calc R U . . .
C209 C 0.3195(6) 0.1387(5) 0.1146(5) 0.113(6) Uani 1 1 d . . . . .
H20J H 0.3096 0.1067 0.1163 0.170 Uiso 1 1 calc R U . . .
H20K H 0.3195 0.1466 0.0915 0.170 Uiso 1 1 calc R U . . .
H20L H 0.3498 0.1562 0.1235 0.170 Uiso 1 1 calc R U . . .
O231 O 0.3577(2) 0.5679(2) 0.19837(11) 0.0474(15) Uani 1 1 d . . . . .
C232 C 0.4065(15) 0.6233(9) 0.2051(6) 0.36(3) Uani 1 1 d . . . . .
H23A H 0.4107 0.6424 0.1860 0.536 Uiso 1 1 calc R U . . .
H23B H 0.4018 0.6368 0.2248 0.536 Uiso 1 1 calc R U . . .
H23C H 0.4331 0.6205 0.2080 0.536 Uiso 1 1 calc R U . . .
O241 O 0.0861(5) 0.4706(5) 0.0483(5) 0.156(6) Uani 1 1 d D . . . .
C242 C 0.077(3) 0.4886(14) 0.0253(10) 0.48(18) Uani 0.35(2) 1 d D . P B 1
H242 H 0.0821 0.5182 0.0249 0.581 Uiso 0.35(2) 1 calc R U P B 1
N243 N 0.0580(12) 0.4569(13) 0.0001(5) 0.13(3) Uani 0.35(2) 1 d D . P B 1
C244 C 0.0695(13) 0.4722(12) -0.0337(5) 0.063(13) Uani 0.35(2) 1 d D . P B 1
H24A H 0.0539 0.4468 -0.0486 0.095 Uiso 0.35(2) 1 calc R U P B 1
H24B H 0.0605 0.4944 -0.0384 0.095 Uiso 0.35(2) 1 calc R U P B 1
H24C H 0.1019 0.4858 -0.0368 0.095 Uiso 0.35(2) 1 calc R U P B 1
C245 C 0.040(2) 0.4080(15) 0.0029(18) 0.35(8) Uani 0.35(2) 1 d D U P B 1
H24D H 0.0289 0.3940 -0.0186 0.526 Uiso 0.35(2) 1 calc R U P B 1
H24E H 0.0642 0.4026 0.0100 0.526 Uiso 0.35(2) 1 calc R U P B 1
H24F H 0.0159 0.3953 0.0190 0.526 Uiso 0.35(2) 1 calc R U P B 1
C252 C 0.0749(7) 0.4919(8) 0.0288(3) 0.060(6) Uani 0.65(2) 1 d D . P B 2
H252 H 0.0730 0.5156 0.0389 0.073 Uiso 0.65(2) 1 calc R U P B 2
N253 N 0.0649(6) 0.4872(5) -0.0044(4) 0.077(6) Uani 0.65(2) 1 d D . P B 2
C254 C 0.0701(13) 0.4553(11) -0.0247(9) 0.145(19) Uani 0.65(2) 1 d D . P B 2
H25A H 0.0614 0.4569 -0.0473 0.217 Uiso 0.65(2) 1 calc R U P B 2
H25B H 0.1014 0.4625 -0.0242 0.217 Uiso 0.65(2) 1 calc R U P B 2
H25C H 0.0510 0.4251 -0.0161 0.217 Uiso 0.65(2) 1 calc R U P B 2
C255 C 0.0561(5) 0.5206(6) -0.0221(4) 0.072(5) Uiso 0.65(2) 1 d D . P B 2
H25D H 0.0496 0.5121 -0.0452 0.107 Uiso 0.65(2) 1 calc R U P B 2
H25E H 0.0304 0.5207 -0.0119 0.107 Uiso 0.65(2) 1 calc R U P B 2
H25F H 0.0825 0.5504 -0.0204 0.107 Uiso 0.65(2) 1 calc R U P B 2
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'
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
O39 Cu1 O41 88.7(3) . .
O39 Cu1 O3 172.8(3) . .
O41 Cu1 O3 89.7(2) . .
O39 Cu1 O79 89.3(2) . .
O41 Cu1 O79 166.82(19) . .
O3 Cu1 O79 90.7(3) . .
O39 Cu1 O231 95.7(3) . .
O41 Cu1 O231 99.5(2) . .
O3 Cu1 O231 91.5(3) . .
O79 Cu1 O231 93.6(2) . .
O39 Cu1 Cu2 89.66(17) . .
O41 Cu1 Cu2 80.98(13) . .
O3 Cu1 Cu2 83.1(2) . .
O79 Cu1 Cu2 85.99(14) . .
O231 Cu1 Cu2 174.60(19) . .
O80 Cu2 O40 87.4(2) . .
O80 Cu2 O43 172.0(2) . .
O40 Cu2 O43 89.5(2) . .
O80 Cu2 O1 89.6(2) . .
O40 Cu2 O1 165.9(2) . .
O43 Cu2 O1 91.6(2) . .
O80 Cu2 O201 89.2(2) . .
O40 Cu2 O201 87.6(2) . .
O43 Cu2 O201 98.1(2) . .
O1 Cu2 O201 106.2(3) . .
O80 Cu2 Cu1 85.01(16) . .
O40 Cu2 Cu1 80.45(14) . .
O43 Cu2 Cu1 87.21(13) . .
O1 Cu2 Cu1 85.56(17) . .
O201 Cu2 Cu1 166.90(16) . .
C2 O1 Cu2 120.4(5) . .
O3 C2 O1 125.4(6) . .
O3 C2 C4 117.7(7) . .
O1 C2 C4 116.9(8) . .
C2 O3 Cu1 124.6(5) . .
C9 C4 C5 122.1(7) . .
C9 C4 C2 121.6(7) . .
C5 C4 C2 116.2(8) . .
C6 C5 C4 117.0(9) . .
C6 C5 H5 121.5 . .
C4 C5 H5 121.5 . .
C7 C6 C5 121.3(8) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.4 . .
C6 C7 C8 117.9(7) . .
C6 C7 C10 120.3(8) . .
C8 C7 C10 121.8(10) . .
C9 C8 C7 121.0(9) . .
C9 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
C4 C9 C8 120.6(8) . .
C4 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C11 C10 C19 120.1(8) . .
C11 C10 C7 118.6(10) . .
C19 C10 C7 121.2(9) . .
C10 C11 C12 121.1(12) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C13 C12 O20 119.7(8) . .
C13 C12 C11 120.7(10) . .
O20 C12 C11 119.5(11) . .
C12 C13 C14 119.4(8) . .
C12 C13 C21 120.0(10) . .
C14 C13 C21 120.4(10) . .
C13 C14 C15 123.2(8) . .
C13 C14 C19 119.5(9) . .
C15 C14 C19 117.3(10) . .
C16 C15 C14 121.9(9) . .
C16 C15 H15 119.1 . .
C14 C15 H15 119.1 . .
C15 C16 C17 118.8(10) . .
C15 C16 H16 120.6 . .
C17 C16 H16 120.6 . .
C18 C17 C16 120.7(12) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C17 C18 C19 123.3(9) . .
C17 C18 H18 118.4 . .
C19 C18 H18 118.4 . .
C10 C19 C18 123.5(8) . .
C10 C19 C14 118.6(9) . .
C18 C19 C14 117.8(9) . .
C12 O20 H20 110.1 . .
C31 C21 C22 115.0(8) . .
C31 C21 C13 123.2(10) . .
C22 C21 C13 121.8(11) . .
O23 C22 C24 122(2) . .
O23 C22 C21 109.0(12) . .
C24 C22 C21 126.7(13) . .
C22 O23 H23 109.5 . .
C22 C24 C25 118.6(12) . .
C22 C24 H24 120.7 . .
C25 C24 H24 120.7 . .
C24 C25 C26 122.0(8) . .
C24 C25 C32 119.0(8) . .
C26 C25 C32 119.0(8) . .
C27 C26 C31 120.3(8) . .
C27 C26 C25 124.0(7) . .
C31 C26 C25 115.7(9) . .
C28 C27 C26 122.1(9) . .
C28 C27 H27 118.9 . .
C26 C27 H27 119.0 . .
C27 C28 C29 119.5(12) . .
C27 C28 H28 120.3 . .
C29 C28 H28 120.2 . .
C30 C29 C28 120.4(9) . .
C30 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C29 C30 C31 121.2(8) . .
C29 C30 H30 119.4 . .
C31 C30 H30 119.4 . .
C21 C31 C30 121.8(8) . .
C21 C31 C26 121.7(8) . .
C30 C31 C26 116.5(10) . .
C33 C32 C37 119.6(7) . .
C33 C32 C25 119.9(8) . .
C37 C32 C25 120.5(9) . .
C32 C33 C34 120.4(8) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C35 C34 C33 117.3(9) . .
C35 C34 H34 121.4 . .
C33 C34 H34 121.4 . .
C36 C35 C34 124.7(7) . .
C36 C35 C38 119.0(7) . .
C34 C35 C38 116.1(8) . .
C35 C36 C37 117.6(8) . .
C35 C36 H36 121.2 . .
C37 C36 H36 121.2 . .
C36 C37 C32 120.1(10) . .
C36 C37 H37 120.0 . .
C32 C37 H37 119.9 . .
O39 C38 O40 118.6(6) 13_444 13_444
O39 C38 C35 120.5(7) 13_444 .
O40 C38 C35 120.5(6) 13_444 .
C38 O39 Cu1 120.6(5) 7 .
C38 O40 Cu2 128.6(3) 7 .
C42 O41 Cu1 126.8(3) . .
O41 C42 O43 125.4(5) . .
O41 C42 C44 116.6(4) . .
O43 C42 C44 118.1(5) . .
C42 O43 Cu2 118.4(4) . .
C45 C44 C49 120.3(5) . .
C45 C44 C42 121.7(4) . .
C49 C44 C42 117.9(5) . .
C44 C45 C46 119.4(5) . .
C44 C45 H45 120.3 . .
C46 C45 H45 120.3 . .
C45 C46 C47 121.1(6) . .
C45 C46 H46 119.4 . .
C47 C46 H46 119.4 . .
C48 C47 C46 117.9(5) . .
C48 C47 C50 122.4(4) . .
C46 C47 C50 119.7(6) . .
C49 C48 C47 121.2(5) . .
C49 C48 H48 119.4 . .
C47 C48 H48 119.4 . .
C48 C49 C44 119.9(6) . .
C48 C49 H49 120.1 . .
C44 C49 H49 120.1 . .
C60 C50 C51 119.9(5) . .
C60 C50 C47 119.1(6) . .
C51 C50 C47 120.9(6) . .
C52 C51 C56 117.2(6) . .
C52 C51 C50 125.0(5) . .
C56 C51 C50 117.7(6) . .
C53 C52 C51 120.8(6) . .
C53 C52 H52 119.6 . .
C51 C52 H52 119.6 . .
C52 C53 C54 122.5(9) . .
C52 C53 H53 118.7 . .
C54 C53 H53 118.8 . .
C55 C54 C53 119.4(8) . .
C55 C54 H54 120.3 . .
C53 C54 H54 120.3 . .
C54 C55 C56 122.3(6) . .
C54 C55 H55 118.9 . .
C56 C55 H55 118.9 . .
C57 C56 C55 121.8(5) . .
C57 C56 C51 120.5(6) . .
C55 C56 C51 117.8(6) . .
C58 C57 C56 120.4(5) . .
C58 C57 C61 120.2(6) . .
C56 C57 C61 119.3(6) . .
O59 C58 C57 120.2(6) . .
O59 C58 C60 119.7(7) . .
C57 C58 C60 120.0(7) . .
C58 O59 H59 109.5 . .
C50 C60 C58 121.4(7) . .
C50 C60 H60 119.3 . .
C58 C60 H60 119.3 . .
C62 C61 C71 119.0(5) . .
C62 C61 C57 119.4(5) . .
C71 C61 C57 121.5(4) . .
O63 C62 C61 117.6(5) . .
O63 C62 C64 121.5(4) . .
C61 C62 C64 120.8(5) . .
C62 O63 H63 109.5 . .
C65 C64 C62 120.8(4) . .
C65 C64 H64 119.6 . .
C62 C64 H64 119.6 . .
C64 C65 C66 120.5(5) . .
C64 C65 C72 118.5(4) . .
C66 C65 C72 120.9(6) . .
C71 C66 C67 119.0(4) . .
C71 C66 C65 117.7(6) . .
C67 C66 C65 122.9(5) . .
C68 C67 C66 120.4(7) . .
C68 C67 H67 119.8 . .
C66 C67 H67 119.8 . .
C67 C68 C69 120.6(7) . .
C67 C68 H68 119.7 . .
C69 C68 H68 119.7 . .
C70 C69 C68 119.7(5) . .
C70 C69 H69 120.1 . .
C68 C69 H69 120.1 . .
C69 C70 C71 121.3(6) . .
C69 C70 H70 119.3 . .
C71 C70 H70 119.4 . .
C61 C71 C66 120.8(4) . .
C61 C71 C70 120.7(5) . .
C66 C71 C70 118.4(6) . .
C77 C72 C73 119.0(5) . .
C77 C72 C65 120.6(5) . .
C73 C72 C65 120.3(6) . .
C74 C73 C72 120.8(7) . .
C74 C73 H73 119.6 . .
C72 C73 H73 119.6 . .
C75 C74 C73 119.3(6) . .
C75 C74 H74 120.4 . .
C73 C74 H74 120.4 . .
C74 C75 C76 121.6(5) . .
C74 C75 C78 119.7(5) . .
C76 C75 C78 118.7(6) . .
C75 C76 C77 118.8(6) . .
C75 C76 H76 120.6 . .
C77 C76 H76 120.6 . .
C72 C77 C76 120.4(5) . .
C72 C77 H77 119.8 . .
C76 C77 H77 119.8 . .
O79 C78 O80 120.0(5) 13_544 13_544
O79 C78 C75 121.1(6) 13_544 .
O80 C78 C75 118.6(4) 13_544 .
C78 O79 Cu1 123.4(4) 7_455 .
C78 O80 Cu2 124.5(3) 7_455 .
C212 O201 Cu2 135.5(18) . .
C202 O201 Cu2 114.4(7) . .
O201 C202 N203 127.1(13) . .
O201 C202 H202 116.4 . .
N203 C202 H202 116.4 . .
C202 N203 C204 122.8(13) . .
C202 N203 C205 118.8(12) . .
C204 N203 C205 117.8(9) . .
N203 C204 H20A 109.5 . .
N203 C204 H20B 109.5 . .
H20A C204 H20B 109.5 . .
N203 C204 H20C 109.5 . .
H20A C204 H20C 109.5 . .
H20B C204 H20C 109.5 . .
N203 C205 H20D 109.5 . .
N203 C205 H20E 109.5 . .
H20D C205 H20E 109.5 . .
N203 C205 H20F 109.5 . .
H20D C205 H20F 109.5 . .
H20E C205 H20F 109.5 . .
O201 C212 N213 120(2) . .
O201 C212 H212 120.0 . .
N213 C212 H212 120.0 . .
C212 N213 C214 128.4(18) . .
C212 N213 C215 114(2) . .
C214 N213 C215 117.1(19) . .
N213 C214 H21A 109.5 . .
N213 C214 H21B 109.5 . .
H21A C214 H21B 109.5 . .
N213 C214 H21C 109.5 . .
H21A C214 H21C 109.5 . .
H21B C214 H21C 109.5 . .
N213 C215 H21D 109.4 . .
N213 C215 H21E 109.4 . .
H21D C215 H21E 109.5 . .
N213 C215 H21F 109.6 . .
H21D C215 H21F 109.5 . .
H21E C215 H21F 109.5 . .
N207 C206 O205 126.0(13) . .
N207 C206 H206 117.0 . .
O205 C206 H206 117.0 . .
C206 N207 C209 123.7(12) . .
C206 N207 C208 118.0(13) . .
C209 N207 C208 118.2(12) . .
N207 C208 H20G 109.5 . .
N207 C208 H20H 109.4 . .
H20G C208 H20H 109.5 . .
N207 C208 H20I 109.5 . .
H20G C208 H20I 109.5 . .
H20H C208 H20I 109.5 . .
N207 C209 H20J 109.5 . .
N207 C209 H20K 109.5 . .
H20J C209 H20K 109.5 . .
N207 C209 H20L 109.5 . .
H20J C209 H20L 109.5 . .
H20K C209 H20L 109.5 . .
C232 O231 Cu1 123.9(9) . .
O231 C232 H23A 109.4 . .
O231 C232 H23B 109.5 . .
H23A C232 H23B 109.5 . .
O231 C232 H23C 109.6 . .
H23A C232 H23C 109.5 . .
H23B C232 H23C 109.5 . .
O241 C242 N243 107(3) . .
O241 C242 H242 126.4 . .
N243 C242 H242 126.4 . .
C242 N243 C244 118(3) . .
C242 N243 C245 127(4) . .
C244 N243 C245 111(3) . .
N243 C244 H24A 109.5 . .
N243 C244 H24B 109.5 . .
H24A C244 H24B 109.5 . .
N243 C244 H24C 109.4 . .
H24A C244 H24C 109.5 . .
H24B C244 H24C 109.5 . .
N243 C245 H24D 109.5 . .
N243 C245 H24E 109.4 . .
H24D C245 H24E 109.5 . .
N243 C245 H24F 109.5 . .
H24D C245 H24F 109.5 . .
H24E C245 H24F 109.5 . .
O241 C252 N253 132(2) . .
O241 C252 H252 113.8 . .
N253 C252 H252 113.8 . .
C252 N253 C254 122(2) . .
C252 N253 C255 120.5(14) . .
C254 N253 C255 117(2) . .
N253 C254 H25A 109.5 . .
N253 C254 H25B 109.5 . .
H25A C254 H25B 109.5 . .
N253 C254 H25C 109.4 . .
H25A C254 H25C 109.5 . .
H25B C254 H25C 109.5 . .
N253 C255 H25D 109.5 . .
N253 C255 H25E 109.5 . .
H25D C255 H25E 109.5 . .
N253 C255 H25F 109.5 . .
H25D C255 H25F 109.5 . .
H25E C255 H25F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O39 1.919(5) .
Cu1 O41 1.934(4) .
Cu1 O3 1.938(5) .
Cu1 O79 1.940(4) .
Cu1 O231 2.157(5) .
Cu1 Cu2 2.6234(10) .
Cu2 O80 1.897(4) .
Cu2 O40 1.951(5) .
Cu2 O43 1.953(4) .
Cu2 O1 1.962(4) .
Cu2 O201 2.134(5) .
O1 C2 1.272(9) .
C2 O3 1.259(11) .
C2 C4 1.497(9) .
C4 C9 1.335(14) .
C4 C5 1.408(11) .
C5 C6 1.406(11) .
C5 H5 0.9300 .
C6 C7 1.394(17) .
C6 H6 0.9300 .
C7 C8 1.401(12) .
C7 C10 1.492(11) .
C8 C9 1.367(10) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.362(16) .
C10 C19 1.404(16) .
C11 C12 1.387(13) .
C11 H11 0.9300 .
C12 C13 1.374(17) .
C12 O20 1.386(13) .
C13 C14 1.404(16) .
C13 C21 1.511(12) .
C14 C15 1.425(17) .
C14 C19 1.431(11) .
C15 C16 1.393(18) .
C15 H15 0.9300 .
C16 C17 1.408(16) .
C16 H16 0.9300 .
C17 C18 1.313(15) .
C17 H17 0.9300 .
C18 C19 1.432(15) .
C18 H18 0.9300 .
O20 H20 0.8253 .
C21 C31 1.368(16) .
C21 C22 1.41(2) .
C22 O23 1.03(2) .
C22 C24 1.313(15) .
O23 H23 0.8200 .
C24 C25 1.322(16) .
C24 H24 0.9300 .
C25 C26 1.450(12) .
C25 C32 1.493(10) .
C26 C27 1.408(14) .
C26 C31 1.441(11) .
C27 C28 1.366(12) .
C27 H27 0.9300 .
C28 C29 1.409(15) .
C28 H28 0.9300 .
C29 C30 1.405(17) .
C29 H29 0.9300 .
C30 C31 1.437(13) .
C30 H30 0.9300 .
C32 C33 1.365(15) .
C32 C37 1.413(13) .
C33 C34 1.389(10) .
C33 H33 0.9300 .
C34 C35 1.380(10) .
C34 H34 0.9300 .
C35 C36 1.338(13) .
C35 C38 1.475(9) .
C36 C37 1.385(11) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 O39 1.339(8) 13_444
C38 O40 1.343(9) 13_444
O39 C38 1.339(8) 7
O40 C38 1.343(9) 7
O41 C42 1.250(8) .
C42 O43 1.270(6) .
C42 C44 1.495(8) .
C44 C45 1.381(10) .
C44 C49 1.390(6) .
C45 C46 1.382(8) .
C45 H45 0.9300 .
C46 C47 1.407(7) .
C46 H46 0.9300 .
C47 C48 1.388(9) .
C47 C50 1.476(8) .
C48 C49 1.375(7) .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 C60 1.360(10) .
C50 C51 1.445(10) .
C51 C52 1.431(11) .
C51 C56 1.442(8) .
C52 C53 1.329(13) .
C52 H52 0.9300 .
C53 C54 1.382(11) .
C53 H53 0.9300 .
C54 C55 1.342(12) .
C54 H54 0.9300 .
C55 C56 1.413(10) .
C55 H55 0.9300 .
C56 C57 1.402(10) .
C57 C58 1.370(10) .
C57 C61 1.486(8) .
C58 O59 1.351(10) .
C58 C60 1.431(9) .
O59 H59 0.8200 .
C60 H60 0.9300 .
C61 C62 1.380(5) .
C61 C71 1.417(9) .
C62 O63 1.359(7) .
C62 C64 1.405(8) .
O63 H63 0.8200 .
C64 C65 1.363(9) .
C64 H64 0.9300 .
C65 C66 1.435(6) .
C65 C72 1.493(8) .
C66 C71 1.416(8) .
C66 C67 1.419(10) .
C67 C68 1.374(8) .
C67 H67 0.9300 .
C68 C69 1.404(11) .
C68 H68 0.9300 .
C69 C70 1.370(10) .
C69 H69 0.9300 .
C70 C71 1.420(6) .
C70 H70 0.9300 .
C72 C77 1.383(10) .
C72 C73 1.394(7) .
C73 C74 1.383(9) .
C73 H73 0.9300 .
C74 C75 1.361(11) .
C74 H74 0.9300 .
C75 C76 1.387(7) .
C75 C78 1.450(8) .
C76 C77 1.392(8) .
C76 H76 0.9300 .
C77 H77 0.9300 .
C78 O79 1.303(7) 13_544
C78 O80 1.395(9) 13_544
O79 C78 1.303(7) 7_455
O80 C78 1.395(9) 7_455
O201 C212 1.13(2) .
O201 C202 1.322(15) .
C202 N203 1.340(11) .
C202 H202 0.9300 .
N203 C204 1.442(17) .
N203 C205 1.448(15) .
C204 H20A 0.9600 .
C204 H20B 0.9600 .
C204 H20C 0.9600 .
C205 H20D 0.9600 .
C205 H20E 0.9600 .
C205 H20F 0.9600 .
C212 N213 1.31(2) .
C212 H212 0.9300 .
N213 C214 1.43(2) .
N213 C215 1.49(2) .
C214 H21A 0.9600 .
C214 H21B 0.9600 .
C214 H21C 0.9600 .
C215 H21D 0.9600 .
C215 H21E 0.9600 .
C215 H21F 0.9600 .
O205 C206 1.268(17) .
C206 N207 1.202(18) .
C206 H206 0.9300 .
N207 C209 1.356(16) .
N207 C208 1.456(18) .
C208 H20G 0.9600 .
C208 H20H 0.9600 .
C208 H20I 0.9600 .
C209 H20J 0.9600 .
C209 H20K 0.9600 .
C209 H20L 0.9600 .
O231 C232 1.79(4) .
C232 H23A 0.9600 .
C232 H23B 0.9600 .
C232 H23C 0.9600 .
O241 C242 1.22(3) .
O241 C252 1.240(18) .
C242 N243 1.37(2) .
C242 H242 0.9300 .
N243 C244 1.43(2) .
N243 C245 1.45(3) .
C244 H24A 0.9600 .
C244 H24B 0.9600 .
C244 H24C 0.9600 .
C245 H24D 0.9600 .
C245 H24E 0.9600 .
C245 H24F 0.9600 .
C252 N253 1.356(18) .
C252 H252 0.9300 .
N253 C254 1.43(2) .
N253 C255 1.482(19) .
C254 H25A 0.9600 .
C254 H25B 0.9600 .
C254 H25C 0.9600 .
C255 H25D 0.9600 .
C255 H25E 0.9600 .
C255 H25F 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O20 H20 O241 0.83 1.94 2.753(19) 166.1 .
O23 H23 O23 0.82 2.39 3.07(2) 140.9 6
O59 H59 O205 0.82 1.93 2.738(12) 166.0 .
C60 H60 O205 0.93 2.65 3.330(13) 130.3 .
O63 H63 O40 0.82 2.16 2.906(5) 151.0 15_554
C205 H20F O201 0.96 2.52 3.313(13) 140.1 17
C245 H24F O20 0.96 2.56 3.25(6) 128.8 .
C245 H24F N243 0.96 2.68 3.18(7) 113.4 6
O20 H20 O241 0.83 1.94 2.753(19) 166.1 .
O23 H23 O23 0.82 2.39 3.07(2) 140.9 6
O59 H59 O205 0.82 1.93 2.738(12) 166.0 .
C60 H60 O205 0.93 2.65 3.330(13) 130.3 .
O63 H63 O40 0.82 2.16 2.906(5) 151.0 15_554
C205 H20E O63 0.96 2.65 3.385(13) 133.7 8
C205 H20F O201 0.96 2.52 3.313(13) 140.1 17
C245 H24F N243 0.96 2.68 3.18(7) 113.4 6
