#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/23/8102334.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_8102334
loop_
_publ_author_name
'Zhongfang Li'
'Suwen Wang'
'Wei Wang'
'Yunhui Dong'
'Xianjin Yu'
_publ_section_title
;
 Crystal structure of
 tetrakis(2-2-methylbenzoato)-bis(2-methylbenzoato)-bis(1,10-phenanthroline)dipraseodymium(III)
 monohydrate, Pr2(C8H7O2)4(C8H7O2)2(C12H8N2)2 · H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              415
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'C72 H58 Pr2 N4 O12, H2 O'
_chemical_formula_sum            'C72 H60 N4 O13 Pr2'
_chemical_formula_weight         1471.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.18(3)
_cell_angle_beta                 93.88(3)
_cell_angle_gamma                115.82(3)
_cell_formula_units_Z            2
_cell_length_a                   12.986(3)
_cell_length_b                   13.992(3)
_cell_length_c                   20.889(4)
_cell_measurement_reflns_used    11720
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      1.67
_cell_volume                     3301.7(16)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.1090
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17114
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.525
_exptl_absorpt_correction_T_max  0.7303
_exptl_absorpt_correction_T_min  0.5601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.455
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         11720
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1100P)²+1.9479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.2013
_reflns_number_gt                7460
_reflns_number_total             11720
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            1267-2378.cff
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102334
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Pr1 Pr 0.17432(4) 0.59915(4) 1.03278(2) 0.03060(17) Uani 1 1 d . . .
Pr2 Pr 0.43639(4) 0.35708(4) 0.53309(2) 0.03105(17) Uani 1 1 d . . .
C1 C 0.4031(7) 0.7907(7) 1.0485(5) 0.037(2) Uani 1 1 d . . .
C2 C 0.5214(8) 0.8838(8) 1.0579(6) 0.046(3) Uani 1 1 d . . .
C3 C 0.5821(9) 0.9314(8) 1.1219(7) 0.062(3) Uani 1 1 d . . .
H3 H 0.5477 0.9045 1.1564 0.074 Uiso 1 1 calc R . .
C4 C 0.6933(11) 1.0185(11) 1.1358(8) 0.092(5) Uani 1 1 d . . .
H4 H 0.7338 1.0495 1.1790 0.110 Uiso 1 1 calc R . .
C5 C 0.7431(12) 1.0588(11) 1.0828(11) 0.099(6) Uani 1 1 d . . .
H5 H 0.8171 1.1177 1.0911 0.119 Uiso 1 1 calc R . .
C6 C 0.6847(11) 1.0128(10) 1.0202(9) 0.085(5) Uani 1 1 d . . .
H6 H 0.7192 1.0423 0.9863 0.102 Uiso 1 1 calc R . .
C7 C 0.5736(9) 0.9219(8) 1.0039(7) 0.055(3) Uani 1 1 d . . .
C8 C 0.0381(8) 0.4478(8) 0.8672(5) 0.038(2) Uani 1 1 d . . .
C9 C 0.0686(7) 0.4173(8) 0.8003(5) 0.036(2) Uani 1 1 d . . .
C10 C 0.1650(7) 0.4911(8) 0.7783(5) 0.039(2) Uani 1 1 d . . .
C11 C 0.1884(10) 0.4505(11) 0.7174(6) 0.059(3) Uani 1 1 d . . .
H11 H 0.2503 0.4975 0.7008 0.071 Uiso 1 1 calc R . .
C12 C 0.1217(12) 0.3406(12) 0.6799(6) 0.075(4) Uani 1 1 d . . .
H12 H 0.1416 0.3156 0.6404 0.090 Uiso 1 1 calc R . .
C13 C 0.0294(13) 0.2731(11) 0.7021(7) 0.091(5) Uani 1 1 d . . .
H13 H -0.0163 0.2013 0.6774 0.109 Uiso 1 1 calc R . .
C14 C 0.0022(10) 0.3105(9) 0.7621(6) 0.059(3) Uani 1 1 d . . .
H14 H -0.0620 0.2630 0.7770 0.071 Uiso 1 1 calc R . .
C15 C 0.3000(10) 0.6288(8) 1.1984(5) 0.055(3) Uani 1 1 d . . .
H15 H 0.2566 0.6670 1.2045 0.065 Uiso 1 1 calc R . .
C16 C 0.3679(11) 0.6330(10) 1.2545(6) 0.069(4) Uani 1 1 d . . .
H16 H 0.3692 0.6709 1.2966 0.083 Uiso 1 1 calc R . .
C17 C 0.4337(11) 0.5768(11) 1.2436(6) 0.071(4) Uani 1 1 d . . .
H17 H 0.4808 0.5777 1.2796 0.085 Uiso 1 1 calc R . .
C18 C 0.4313(9) 0.5200(10) 1.1815(6) 0.060(3) Uani 1 1 d . . .
C19 C 0.3565(8) 0.5205(8) 1.1270(6) 0.044(3) Uani 1 1 d . . .
C20 C 0.3508(7) 0.4641(7) 1.0605(6) 0.040(2) Uani 1 1 d . . .
C21 C 0.4920(10) 0.4565(12) 1.1651(9) 0.082(5) Uani 1 1 d . . .
H21 H 0.5379 0.4516 1.1992 0.098 Uiso 1 1 calc R . .
C22 C 0.4856(11) 0.4047(12) 1.1038(10) 0.083(5) Uani 1 1 d . . .
H22 H 0.5306 0.3683 1.0965 0.099 Uiso 1 1 calc R . .
C23 C 0.4130(8) 0.4019(8) 1.0483(7) 0.053(3) Uani 1 1 d . . .
C24 C 0.4037(11) 0.3469(10) 0.9831(8) 0.069(4) Uani 1 1 d . . .
H24 H 0.4436 0.3058 0.9743 0.083 Uiso 1 1 calc R . .
C25 C 0.3371(11) 0.3526(10) 0.9323(8) 0.071(4) Uani 1 1 d . . .
H25 H 0.3299 0.3150 0.8890 0.086 Uiso 1 1 calc R . .
C26 C 0.2806(9) 0.4157(8) 0.9470(6) 0.052(3) Uani 1 1 d . . .
H26 H 0.2357 0.4204 0.9122 0.063 Uiso 1 1 calc R . .
C27 C -0.0215(7) 0.3024(8) 1.0084(5) 0.042(2) Uani 1 1 d . . .
C28 C 0.0457(8) 0.2513(7) 1.0371(7) 0.052(3) Uani 1 1 d . . .
C29 C 0.0791(10) 0.2839(10) 1.1041(7) 0.070(4) Uani 1 1 d . . .
H29 H 0.0581 0.3328 1.1296 0.083 Uiso 1 1 calc R . .
C30 C 0.1449(14) 0.2432(16) 1.1340(10) 0.114(6) Uani 1 1 d . . .
H30 H 0.1728 0.2674 1.1793 0.137 Uiso 1 1 calc R . .
C31 C 0.1678(14) 0.1657(15) 1.0944(13) 0.123(8) Uani 1 1 d . . .
H31 H 0.2073 0.1345 1.1143 0.148 Uiso 1 1 calc R . .
C32 C 0.1342(14) 0.1326(13) 1.0262(12) 0.119(7) Uani 1 1 d . . .
H32 H 0.1536 0.0827 1.0005 0.143 Uiso 1 1 calc R . .
C33 C 0.0702(11) 0.1765(10) 0.9969(9) 0.080(4) Uani 1 1 d . . .
C34 C 0.2826(7) 0.4264(7) 0.4205(4) 0.031(2) Uani 1 1 d . . .
C35 C 0.1726(8) 0.4162(7) 0.3967(4) 0.033(2) Uani 1 1 d . . .
C36 C 0.1435(9) 0.4221(10) 0.3315(7) 0.067(3) Uani 1 1 d . . .
H36 H 0.2001 0.4339 0.3047 0.080 Uiso 1 1 calc R . .
C37 C 0.0408(12) 0.4120(13) 0.3049(8) 0.094(5) Uani 1 1 d . . .
H37 H 0.0273 0.4170 0.2617 0.113 Uiso 1 1 calc R . .
C38 C -0.0431(12) 0.3941(14) 0.3441(9) 0.103(6) Uani 1 1 d . . .
H38 H -0.1153 0.3860 0.3270 0.123 Uiso 1 1 calc R . .
C39 C -0.0222(10) 0.3880(11) 0.4080(9) 0.083(5) Uani 1 1 d . . .
H39 H -0.0800 0.3783 0.4337 0.100 Uiso 1 1 calc R . .
C40 C 0.0814(9) 0.3956(9) 0.4354(6) 0.055(3) Uani 1 1 d . . .
C41 C 0.5635(7) 0.4342(7) 0.3876(5) 0.031(2) Uani 1 1 d . . .
C42 C 0.5565(8) 0.3297(7) 0.3454(5) 0.034(2) Uani 1 1 d . . .
C43 C 0.6432(9) 0.3033(8) 0.3604(6) 0.050(3) Uani 1 1 d . . .
H43 H 0.7014 0.3457 0.3970 0.060 Uiso 1 1 calc R . .
C44 C 0.6427(12) 0.2101(10) 0.3190(8) 0.076(4) Uani 1 1 d . . .
H44 H 0.7031 0.1927 0.3269 0.091 Uiso 1 1 calc R . .
C45 C 0.5505(16) 0.1438(10) 0.2660(8) 0.089(5) Uani 1 1 d . . .
H45 H 0.5488 0.0821 0.2386 0.107 Uiso 1 1 calc R . .
C46 C 0.4677(12) 0.1705(9) 0.2559(6) 0.068(4) Uani 1 1 d . . .
H46 H 0.4058 0.1242 0.2217 0.082 Uiso 1 1 calc R . .
C47 C 0.4653(9) 0.2640(8) 0.2929(5) 0.046(3) Uani 1 1 d . . .
C48 C 0.2794(8) 0.1945(7) 0.5952(5) 0.038(2) Uani 1 1 d . . .
C49 C 0.1982(8) 0.0960(7) 0.6182(5) 0.042(2) Uani 1 1 d . . .
C50 C 0.1104(9) 0.0103(8) 0.5699(7) 0.059(3) Uani 1 1 d . . .
H50 H 0.1048 0.0162 0.5264 0.071 Uiso 1 1 calc R . .
C51 C 0.0319(12) -0.0827(10) 0.5851(10) 0.094(5) Uani 1 1 d . . .
H51 H -0.0268 -0.1387 0.5523 0.112 Uiso 1 1 calc R . .
C52 C 0.0405(13) -0.0923(13) 0.6485(11) 0.111(7) Uani 1 1 d . . .
H52 H -0.0116 -0.1557 0.6591 0.133 Uiso 1 1 calc R . .
C53 C 0.1233(13) -0.0115(12) 0.6955(9) 0.108(6) Uani 1 1 d . . .
H53 H 0.1280 -0.0196 0.7386 0.130 Uiso 1 1 calc R . .
C54 C 0.2053(11) 0.0875(11) 0.6820(7) 0.076(4) Uani 1 1 d . . .
C55 C 0.2619(10) 0.1217(8) 0.4026(6) 0.061(3) Uani 1 1 d . . .
H55 H 0.2166 0.1577 0.4105 0.073 Uiso 1 1 calc R . .
C56 C 0.2163(12) 0.0269(10) 0.3507(7) 0.077(4) Uani 1 1 d . . .
H56 H 0.1441 0.0022 0.3249 0.092 Uiso 1 1 calc R . .
C57 C 0.2796(15) -0.0284(10) 0.3388(8) 0.090(5) Uani 1 1 d . . .
H57 H 0.2518 -0.0913 0.3044 0.108 Uiso 1 1 calc R . .
C58 C 0.3855(13) 0.0103(9) 0.3783(7) 0.067(4) Uani 1 1 d . . .
C59 C 0.4256(9) 0.1095(7) 0.4300(5) 0.044(3) Uani 1 1 d . . .
C60 C 0.4581(16) -0.0427(10) 0.3698(8) 0.089(5) Uani 1 1 d . . .
H60 H 0.4332 -0.1068 0.3365 0.107 Uiso 1 1 calc R . .
C61 C 0.5611(17) -0.0017(12) 0.4089(8) 0.089(5) Uani 1 1 d . . .
H61 H 0.6057 -0.0386 0.4025 0.106 Uiso 1 1 calc R . .
C62 C 0.6050(12) 0.0974(10) 0.4603(7) 0.064(4) Uani 1 1 d . . .
C63 C 0.5354(10) 0.1537(8) 0.4714(6) 0.047(3) Uani 1 1 d . . .
C64 C 0.6748(10) 0.2905(9) 0.5558(6) 0.059(3) Uani 1 1 d . . .
H64 H 0.6991 0.3547 0.5889 0.071 Uiso 1 1 calc R . .
C65 C 0.7509(11) 0.2420(12) 0.5495(8) 0.077(4) Uani 1 1 d . . .
H65 H 0.8229 0.2737 0.5768 0.093 Uiso 1 1 calc R . .
C66 C 0.7135(13) 0.1457(13) 0.5009(9) 0.087(5) Uani 1 1 d . . .
H66 H 0.7617 0.1125 0.4952 0.104 Uiso 1 1 calc R . .
C67 C 0.2393(10) 0.6101(9) 0.8135(6) 0.065(3) Uani 1 1 d . . .
H67A H 0.2850 0.6480 0.7837 0.098 Uiso 1 1 calc R . .
H67B H 0.2899 0.6155 0.8512 0.098 Uiso 1 1 calc R . .
H67C H 0.1905 0.6425 0.8278 0.098 Uiso 1 1 calc R . .
C68 C 0.5214(12) 0.8778(10) 0.9328(7) 0.080(4) Uani 1 1 d . . .
H68A H 0.5514 0.9353 0.9103 0.120 Uiso 1 1 calc R . .
H68B H 0.4386 0.8488 0.9282 0.120 Uiso 1 1 calc R . .
H68C H 0.5403 0.8204 0.9139 0.120 Uiso 1 1 calc R . .
C69 C 0.0342(14) 0.1397(12) 0.9226(9) 0.102(6) Uani 1 1 d . . .
H69A H -0.0461 0.0861 0.9115 0.153 Uiso 1 1 calc R . .
H69B H 0.0809 0.1079 0.9036 0.153 Uiso 1 1 calc R . .
H69C H 0.0448 0.2016 0.9054 0.153 Uiso 1 1 calc R . .
C70 C 0.1000(10) 0.3861(12) 0.5062(6) 0.070(4) Uani 1 1 d . . .
H70A H 0.0354 0.3840 0.5268 0.105 Uiso 1 1 calc R . .
H70B H 0.1701 0.4483 0.5307 0.105 Uiso 1 1 calc R . .
H70C H 0.1063 0.3202 0.5058 0.105 Uiso 1 1 calc R . .
C71 C 0.3648(10) 0.2867(10) 0.2789(6) 0.070(4) Uani 1 1 d . . .
H71A H 0.3725 0.3479 0.3127 0.104 Uiso 1 1 calc R . .
H71B H 0.2938 0.2233 0.2786 0.104 Uiso 1 1 calc R . .
H71C H 0.3636 0.3035 0.2365 0.104 Uiso 1 1 calc R . .
C72 C 0.2948(16) 0.1729(15) 0.7371(8) 0.139(9) Uani 1 1 d . . .
H72A H 0.3701 0.1820 0.7292 0.208 Uiso 1 1 calc R . .
H72B H 0.2807 0.1513 0.7778 0.208 Uiso 1 1 calc R . .
H72C H 0.2916 0.2408 0.7400 0.208 Uiso 1 1 calc R . .
N1 N 0.2865(6) 0.4712(6) 1.0089(4) 0.0364(18) Uani 1 1 d . . .
N2 N 0.2918(6) 0.5744(6) 1.1360(4) 0.0394(19) Uani 1 1 d . . .
N3 N 0.3626(7) 0.1638(6) 0.4408(4) 0.041(2) Uani 1 1 d . . .
N4 N 0.5729(7) 0.2515(6) 0.5186(4) 0.043(2) Uani 1 1 d . . .
O1 O 0.2393(5) 0.2283(5) 0.5534(3) 0.0412(16) Uani 1 1 d . . .
O2 O 0.3882(5) 0.2346(5) 0.6146(3) 0.0424(16) Uani 1 1 d . . .
O3 O 0.5856(5) 0.5166(5) 0.3639(3) 0.0381(15) Uani 1 1 d . . .
O4 O 0.2926(5) 0.3616(5) 0.4511(3) 0.0398(16) Uani 1 1 d . . .
O5 O 0.3686(5) 0.5080(5) 0.4078(3) 0.0336(14) Uani 1 1 d . . .
O6 O 0.5477(5) 0.4365(5) 0.4475(3) 0.0332(14) Uani 1 1 d . . .
O7 O 0.0244(5) 0.4064(4) 1.0172(3) 0.0410(16) Uani 1 1 d . . .
O8 O 0.3466(6) 0.7846(5) 1.0948(4) 0.0481(18) Uani 1 1 d . . .
O9 O 0.3616(5) 0.7165(5) 0.9948(4) 0.0491(19) Uani 1 1 d . . .
O10 O -0.1228(6) 0.2432(5) 0.9763(4) 0.065(2) Uani 1 1 d . . .
O11 O 0.1197(5) 0.5192(6) 0.9122(3) 0.0465(17) Uani 1 1 d . . .
O12 O -0.0644(5) 0.3990(6) 0.8740(3) 0.0490(18) Uani 1 1 d . . .
O13 O 0.2501(14) 0.9022(13) 0.1684(7) 0.145(5) Uani 1 1 d D . .
H1W H 0.28(2) 0.931(14) 0.138(6) 0.174 Uiso 1 1 d D . .
H2W H 0.237(19) 0.944(13) 0.198(6) 0.174 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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
O11 Pr1 O7 73.9(2) . . ?
O11 Pr1 O12 134.7(2) . 2_567 ?
O7 Pr1 O12 74.4(2) . 2_567 ?
O11 Pr1 O9 79.6(2) . . ?
O7 Pr1 O9 142.3(2) . . ?
O12 Pr1 O9 141.6(2) 2_567 . ?
O11 Pr1 O8 127.4(2) . . ?
O7 Pr1 O8 156.7(2) . . ?
O12 Pr1 O8 91.5(2) 2_567 . ?
O9 Pr1 O8 50.2(2) . . ?
O11 Pr1 O10 92.2(3) . 2_567 ?
O7 Pr1 O10 122.7(2) . 2_567 ?
O12 Pr1 O10 78.8(3) 2_567 2_567 ?
O9 Pr1 O10 84.1(2) . 2_567 ?
O8 Pr1 O10 70.7(2) . 2_567 ?
O11 Pr1 O7 67.7(2) . 2_567 ?
O7 Pr1 O7 74.9(2) . 2_567 ?
O12 Pr1 O7 73.4(2) 2_567 2_567 ?
O9 Pr1 O7 118.8(2) . 2_567 ?
O8 Pr1 O7 119.5(2) . 2_567 ?
O10 Pr1 O7 49.07(19) 2_567 2_567 ?
O11 Pr1 N2 136.0(2) . . ?
O7 Pr1 N2 88.5(2) . . ?
O12 Pr1 N2 73.7(2) 2_567 . ?
O9 Pr1 N2 92.5(2) . . ?
O8 Pr1 N2 69.5(2) . . ?
O10 Pr1 N2 130.3(3) 2_567 . ?
O7 Pr1 N2 146.1(2) 2_567 . ?
O11 Pr1 N1 76.1(2) . . ?
O7 Pr1 N1 73.6(2) . . ?
O12 Pr1 N1 123.5(2) 2_567 . ?
O9 Pr1 N1 74.4(2) . . ?
O8 Pr1 N1 100.4(2) . . ?
O10 Pr1 N1 157.0(2) 2_567 . ?
O7 Pr1 N1 137.1(2) 2_567 . ?
N2 Pr1 N1 60.2(2) . . ?
O11 Pr1 C1 103.9(3) . . ?
O7 Pr1 C1 160.5(2) . . ?
O12 Pr1 C1 116.4(3) 2_567 . ?
O9 Pr1 C1 25.3(2) . . ?
O8 Pr1 C1 24.9(2) . . ?
O10 Pr1 C1 76.5(2) 2_567 . ?
O7 Pr1 C1 122.9(2) 2_567 . ?
N2 Pr1 C1 79.9(3) . . ?
N1 Pr1 C1 87.0(2) . . ?
O11 Pr1 C27 77.6(3) . 2_567 ?
O7 Pr1 C27 99.6(2) . 2_567 ?
O12 Pr1 C27 76.7(3) 2_567 2_567 ?
O9 Pr1 C27 100.4(2) . 2_567 ?
O8 Pr1 C27 95.0(2) . 2_567 ?
O10 Pr1 C27 24.3(2) 2_567 2_567 ?
O7 Pr1 C27 24.9(2) 2_567 2_567 ?
N2 Pr1 C27 145.9(3) . 2_567 ?
N1 Pr1 C27 153.8(3) . 2_567 ?
C1 Pr1 C27 98.9(2) . 2_567 ?
O11 Pr1 Pr1 65.38(15) . 2_567 ?
O7 Pr1 Pr1 39.12(15) . 2_567 ?
O12 Pr1 Pr1 69.57(16) 2_567 2_567 ?
O9 Pr1 Pr1 142.49(17) . 2_567 ?
O8 Pr1 Pr1 151.37(16) . 2_567 ?
O10 Pr1 Pr1 84.22(16) 2_567 2_567 ?
O7 Pr1 Pr1 35.79(11) 2_567 2_567 ?
N2 Pr1 Pr1 121.73(16) . 2_567 ?
N1 Pr1 Pr1 107.91(16) . 2_567 ?
C1 Pr1 Pr1 157.71(18) . 2_567 ?
C27 Pr1 Pr1 60.52(17) 2_567 2_567 ?
O5 Pr2 O4 133.72(19) 2_666 . ?
O5 Pr2 O6 73.8(2) 2_666 . ?
O4 Pr2 O6 74.7(2) . . ?
O5 Pr2 O1 141.5(2) 2_666 . ?
O4 Pr2 O1 74.3(2) . . ?
O6 Pr2 O1 144.6(2) . . ?
O5 Pr2 O2 97.0(2) 2_666 . ?
O4 Pr2 O2 125.4(2) . . ?
O6 Pr2 O2 152.4(2) . . ?
O1 Pr2 O2 51.3(2) . . ?
O5 Pr2 O3 71.9(2) 2_666 2_666 ?
O4 Pr2 O3 97.0(2) . 2_666 ?
O6 Pr2 O3 120.90(18) . 2_666 ?
O1 Pr2 O3 79.7(2) . 2_666 ?
O2 Pr2 O3 78.5(2) . 2_666 ?
O5 Pr2 N3 131.0(2) 2_666 . ?
O4 Pr2 N3 77.0(2) . . ?
O6 Pr2 N3 83.5(2) . . ?
O1 Pr2 N3 73.2(2) . . ?
O2 Pr2 N3 83.6(2) . . ?
O3 Pr2 N3 152.9(2) 2_666 . ?
O5 Pr2 O6 71.02(19) 2_666 2_666 ?
O4 Pr2 O6 68.69(19) . 2_666 ?
O6 Pr2 O6 75.1(2) . 2_666 ?
O1 Pr2 O6 108.54(19) . 2_666 ?
O2 Pr2 O6 127.29(19) . 2_666 ?
O3 Pr2 O6 48.81(18) 2_666 2_666 ?
N3 Pr2 O6 143.2(2) . 2_666 ?
O5 Pr2 N4 74.0(2) 2_666 . ?
O4 Pr2 N4 130.7(2) . . ?
O6 Pr2 N4 78.9(2) . . ?
O1 Pr2 N4 109.6(2) . . ?
O2 Pr2 N4 73.6(2) . . ?
O3 Pr2 N4 132.2(2) 2_666 . ?
N3 Pr2 N4 59.1(3) . . ?
O6 Pr2 N4 140.9(2) 2_666 . ?
O5 Pr2 C48 120.8(2) 2_666 . ?
O4 Pr2 C48 99.6(3) . . ?
O6 Pr2 C48 159.6(2) . . ?
O1 Pr2 C48 25.4(2) . . ?
O2 Pr2 C48 25.9(2) . . ?
O3 Pr2 C48 78.9(2) 2_666 . ?
N3 Pr2 C48 76.1(2) . . ?
O6 Pr2 C48 121.7(2) 2_666 . ?
N4 Pr2 C48 91.1(2) . . ?
O5 Pr2 C41 68.6(2) 2_666 2_666 ?
O4 Pr2 C41 83.3(2) . 2_666 ?
O6 Pr2 C41 98.0(2) . 2_666 ?
O1 Pr2 C41 95.1(2) . 2_666 ?
O2 Pr2 C41 102.7(2) . 2_666 ?
O3 Pr2 C41 24.2(2) 2_666 2_666 ?
N3 Pr2 C41 159.2(2) . 2_666 ?
O6 Pr2 C41 24.6(2) 2_666 2_666 ?
N4 Pr2 C41 141.6(2) . 2_666 ?
C48 Pr2 C41 100.8(2) . 2_666 ?
O8 C1 O9 120.3(8) . . ?
O8 C1 C2 119.3(9) . . ?
O9 C1 C2 120.4(9) . . ?
O8 C1 Pr1 60.7(5) . . ?
O9 C1 Pr1 59.6(4) . . ?
C2 C1 Pr1 176.8(6) . . ?
C3 C2 C7 120.2(10) . . ?
C3 C2 C1 117.1(10) . . ?
C7 C2 C1 122.6(11) . . ?
C2 C3 C4 121.5(13) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 118.3(14) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 120.7(12) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 122.7(14) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C2 116.5(13) . . ?
C6 C7 C68 116.8(12) . . ?
C2 C7 C68 126.6(10) . . ?
O12 C8 O11 125.1(9) . . ?
O12 C8 C9 117.6(8) . . ?
O11 C8 C9 117.3(8) . . ?
C14 C9 C10 120.2(9) . . ?
C14 C9 C8 117.8(8) . . ?
C10 C9 C8 121.9(8) . . ?
C11 C10 C9 116.3(9) . . ?
C11 C10 C67 118.6(9) . . ?
C9 C10 C67 125.0(9) . . ?
C10 C11 C12 122.7(10) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C13 C12 C11 119.1(11) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 120.0(12) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 121.6(11) . . ?
C9 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
N2 C15 C16 125.8(12) . . ?
N2 C15 H15 117.1 . . ?
C16 C15 H15 117.1 . . ?
C17 C16 C15 115.9(12) . . ?
C17 C16 H16 122.1 . . ?
C15 C16 H16 122.1 . . ?
C18 C17 C16 122.2(11) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C21 126.7(12) . . ?
C17 C18 C19 117.0(11) . . ?
C21 C18 C19 116.2(13) . . ?
N2 C19 C20 117.7(9) . . ?
N2 C19 C18 122.2(11) . . ?
C20 C19 C18 120.1(10) . . ?
N1 C20 C23 120.0(10) . . ?
N1 C20 C19 119.8(8) . . ?
C23 C20 C19 120.2(10) . . ?
C22 C21 C18 123.1(13) . . ?
C22 C21 H21 118.5 . . ?
C18 C21 H21 118.5 . . ?
C21 C22 C23 123.1(13) . . ?
C21 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C24 C23 C20 118.4(11) . . ?
C24 C23 C22 124.3(12) . . ?
C20 C23 C22 117.2(12) . . ?
C25 C24 C23 120.9(11) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 118.0(12) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
N1 C26 C25 123.8(12) . . ?
N1 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
O10 C27 O7 119.8(9) . . ?
O10 C27 C28 120.3(8) . . ?
O7 C27 C28 119.8(8) . . ?
O10 C27 Pr1 58.4(5) . 2_567 ?
O7 C27 Pr1 62.0(5) . 2_567 ?
C28 C27 Pr1 172.0(7) . 2_567 ?
C29 C28 C33 123.3(12) . . ?
C29 C28 C27 115.8(11) . . ?
C33 C28 C27 120.9(12) . . ?
C28 C29 C30 119.1(15) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 118.2(17) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
C32 C31 C30 122.7(15) . . ?
C32 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
C31 C32 C33 118.2(18) . . ?
C31 C32 H32 120.9 . . ?
C33 C32 H32 120.9 . . ?
C28 C33 C32 118.4(17) . . ?
C28 C33 C69 124.0(13) . . ?
C32 C33 C69 117.6(15) . . ?
O4 C34 O5 124.6(8) . . ?
O4 C34 C35 121.8(8) . . ?
O5 C34 C35 113.6(8) . . ?
C36 C35 C34 121.9(8) . . ?
C36 C35 C40 115.0(9) . . ?
C34 C35 C40 123.0(8) . . ?
C37 C36 C35 125.5(12) . . ?
C37 C36 H36 117.2 . . ?
C35 C36 H36 117.2 . . ?
C36 C37 C38 117.5(13) . . ?
C36 C37 H37 121.3 . . ?
C38 C37 H37 121.3 . . ?
C37 C38 C39 121.0(12) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C40 122.3(12) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 H39 118.8 . . ?
C39 C40 C35 118.6(11) . . ?
C39 C40 C70 120.5(11) . . ?
C35 C40 C70 120.8(9) . . ?
O3 C41 O6 121.7(8) . . ?
O3 C41 C42 120.4(8) . . ?
O6 C41 C42 117.9(8) . . ?
O3 C41 Pr2 58.1(4) . 2_666 ?
O6 C41 Pr2 63.8(4) . 2_666 ?
C42 C41 Pr2 176.2(6) . 2_666 ?
C43 C42 C47 121.5(9) . . ?
C43 C42 C41 117.6(9) . . ?
C47 C42 C41 120.9(9) . . ?
C42 C43 C44 118.7(11) . . ?
C42 C43 H43 120.7 . . ?
C44 C43 H43 120.7 . . ?
C45 C44 C43 119.7(13) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C46 C45 C44 118.8(12) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C45 C46 C47 124.5(13) . . ?
C45 C46 H46 117.7 . . ?
C47 C46 H46 117.7 . . ?
C42 C47 C46 116.7(11) . . ?
C42 C47 C71 122.3(9) . . ?
C46 C47 C71 120.9(11) . . ?
O1 C48 O2 121.5(8) . . ?
O1 C48 C49 119.7(9) . . ?
O2 C48 C49 118.5(9) . . ?
O1 C48 Pr2 60.0(4) . . ?
O2 C48 Pr2 61.6(4) . . ?
C49 C48 Pr2 170.6(6) . . ?
C54 C49 C50 119.1(10) . . ?
C54 C49 C48 124.4(10) . . ?
C50 C49 C48 116.4(10) . . ?
C51 C50 C49 121.4(13) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C52 C51 C50 119.5(15) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C53 C52 C51 120.1(14) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 122.1(16) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C49 C54 C53 117.7(13) . . ?
C49 C54 C72 123.8(11) . . ?
C53 C54 C72 118.5(13) . . ?
N3 C55 C56 125.4(12) . . ?
N3 C55 H55 117.3 . . ?
C56 C55 H55 117.3 . . ?
C57 C56 C55 118.6(14) . . ?
C57 C56 H56 120.7 . . ?
C55 C56 H56 120.7 . . ?
C56 C57 C58 119.0(12) . . ?
C56 C57 H57 120.5 . . ?
C58 C57 H57 120.5 . . ?
C57 C58 C60 123.0(13) . . ?
C57 C58 C59 118.3(12) . . ?
C60 C58 C59 118.7(14) . . ?
N3 C59 C63 117.5(9) . . ?
N3 C59 C58 122.1(11) . . ?
C63 C59 C58 120.4(10) . . ?
C61 C60 C58 121.0(13) . . ?
C61 C60 H60 119.5 . . ?
C58 C60 H60 119.5 . . ?
C60 C61 C62 122.1(13) . . ?
C60 C61 H61 118.9 . . ?
C62 C61 H61 118.9 . . ?
C66 C62 C61 124.4(13) . . ?
C66 C62 C63 116.4(12) . . ?
C61 C62 C63 119.2(14) . . ?
N4 C63 C59 118.6(9) . . ?
N4 C63 C62 122.8(12) . . ?
C59 C63 C62 118.5(11) . . ?
N4 C64 C65 124.8(12) . . ?
N4 C64 H64 117.6 . . ?
C65 C64 H64 117.6 . . ?
C66 C65 C64 117.3(13) . . ?
C66 C65 H65 121.4 . . ?
C64 C65 H65 121.4 . . ?
C65 C66 C62 121.4(12) . . ?
C65 C66 H66 119.3 . . ?
C62 C66 H66 119.3 . . ?
C10 C67 H67A 109.5 . . ?
C10 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C10 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C7 C68 H68A 109.5 . . ?
C7 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C7 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C33 C69 H69A 109.5 . . ?
C33 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C33 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C40 C70 H70A 109.5 . . ?
C40 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C40 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C47 C71 H71A 109.5 . . ?
C47 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C47 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C54 C72 H72A 109.5 . . ?
C54 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C54 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C26 N1 C20 118.8(8) . . ?
C26 N1 Pr1 121.7(7) . . ?
C20 N1 Pr1 119.6(6) . . ?
C15 N2 C19 117.0(9) . . ?
C15 N2 Pr1 120.1(7) . . ?
C19 N2 Pr1 122.3(7) . . ?
C55 N3 C59 116.7(9) . . ?
C55 N3 Pr2 119.3(7) . . ?
C59 N3 Pr2 124.0(7) . . ?
C64 N4 C63 117.2(9) . . ?
C64 N4 Pr2 122.1(7) . . ?
C63 N4 Pr2 120.7(7) . . ?
C48 O1 Pr2 94.6(5) . . ?
C48 O2 Pr2 92.5(5) . . ?
C41 O3 Pr2 97.7(5) . 2_666 ?
C34 O4 Pr2 139.3(5) . . ?
C34 O5 Pr2 135.4(5) . 2_666 ?
C41 O6 Pr2 152.2(5) . . ?
C41 O6 Pr2 91.6(5) . 2_666 ?
Pr2 O6 Pr2 104.9(2) . 2_666 ?
C27 O7 Pr1 160.1(6) . . ?
C27 O7 Pr1 93.1(5) . 2_567 ?
Pr1 O7 Pr1 105.1(2) . 2_567 ?
C1 O8 Pr1 94.4(6) . . ?
C1 O9 Pr1 95.1(5) . . ?
C27 O10 Pr1 97.2(6) . 2_567 ?
C8 O11 Pr1 143.5(6) . . ?
C8 O12 Pr1 135.4(6) . 2_567 ?
H1W O13 H2W 114(14) . . ?
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
Pr1 O11 2.464(7) . ?
Pr1 O7 2.483(5) . ?
Pr1 O12 2.494(6) 2_567 ?
Pr1 O9 2.555(6) . ?
Pr1 O8 2.581(6) . ?
Pr1 O10 2.604(7) 2_567 ?
Pr1 O7 2.679(6) 2_567 ?
Pr1 N2 2.720(8) . ?
Pr1 N1 2.757(7) . ?
Pr1 C1 2.950(9) . ?
Pr1 C27 3.031(10) 2_567 ?
Pr1 Pr1 4.100(2) 2_567 ?
Pr2 O5 2.452(6) 2_666 ?
Pr2 O4 2.476(6) . ?
Pr2 O6 2.498(6) . ?
Pr2 O1 2.530(6) . ?
Pr2 O2 2.564(6) . ?
Pr2 O3 2.625(6) 2_666 ?
Pr2 N3 2.724(8) . ?
Pr2 O6 2.750(6) 2_666 ?
Pr2 N4 2.757(8) . ?
Pr2 C48 2.911(9) . ?
Pr2 C41 3.065(9) 2_666 ?
C1 O8 1.247(11) . ?
C1 O9 1.267(11) . ?
C1 C2 1.488(13) . ?
C2 C3 1.381(16) . ?
C2 C7 1.428(14) . ?
C3 C4 1.388(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.41(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.35(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.408(16) . ?
C6 H6 0.9300 . ?
C7 C68 1.479(18) . ?
C8 O12 1.237(10) . ?
C8 O11 1.258(11) . ?
C8 C9 1.510(12) . ?
C9 C14 1.391(14) . ?
C9 C10 1.407(12) . ?
C10 C11 1.400(14) . ?
C10 C67 1.507(14) . ?
C11 C12 1.417(18) . ?
C11 H11 0.9300 . ?
C12 C13 1.343(17) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(15) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 N2 1.347(13) . ?
C15 C16 1.394(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.393(18) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(17) . ?
C17 H17 0.9300 . ?
C18 C21 1.434(18) . ?
C18 C19 1.448(14) . ?
C19 N2 1.352(12) . ?
C19 C20 1.439(14) . ?
C20 N1 1.364(13) . ?
C20 C23 1.425(13) . ?
C21 C22 1.32(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.427(19) . ?
C22 H22 0.9300 . ?
C23 C24 1.398(17) . ?
C24 C25 1.359(19) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(15) . ?
C25 H25 0.9300 . ?
C26 N1 1.350(12) . ?
C26 H26 0.9300 . ?
C27 O10 1.258(11) . ?
C27 O7 1.278(10) . ?
C27 C28 1.506(13) . ?
C27 Pr1 3.031(10) 2_567 ?
C28 C29 1.361(16) . ?
C28 C33 1.374(17) . ?
C29 C30 1.39(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.38(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.38(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.40(2) . ?
C32 H32 0.9300 . ?
C33 C69 1.51(2) . ?
C34 O4 1.251(10) . ?
C34 O5 1.291(10) . ?
C34 C35 1.416(12) . ?
C35 C36 1.416(15) . ?
C35 C40 1.436(13) . ?
C36 C37 1.346(16) . ?
C36 H36 0.9300 . ?
C37 C38 1.371(19) . ?
C37 H37 0.9300 . ?
C38 C39 1.37(2) . ?
C38 H38 0.9300 . ?
C39 C40 1.377(16) . ?
C39 H39 0.9300 . ?
C40 C70 1.522(16) . ?
C41 O3 1.269(10) . ?
C41 O6 1.278(10) . ?
C41 C42 1.515(12) . ?
C41 Pr2 3.065(9) 2_666 ?
C42 C43 1.364(14) . ?
C42 C47 1.392(14) . ?
C43 C44 1.415(16) . ?
C43 H43 0.9300 . ?
C44 C45 1.41(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.30(2) . ?
C45 H45 0.9300 . ?
C46 C47 1.399(15) . ?
C46 H46 0.9300 . ?
C47 C71 1.494(16) . ?
C48 O1 1.253(12) . ?
C48 O2 1.272(11) . ?
C48 C49 1.518(12) . ?
C49 C54 1.360(16) . ?
C49 C50 1.394(15) . ?
C50 C51 1.371(16) . ?
C50 H50 0.9300 . ?
C51 C52 1.36(2) . ?
C51 H51 0.9300 . ?
C52 C53 1.33(2) . ?
C52 H52 0.9300 . ?
C53 C54 1.428(16) . ?
C53 H53 0.9300 . ?
C54 C72 1.48(2) . ?
C55 N3 1.303(14) . ?
C55 C56 1.399(15) . ?
C55 H55 0.9300 . ?
C56 C57 1.36(2) . ?
C56 H56 0.9300 . ?
C57 C58 1.37(2) . ?
C57 H57 0.9300 . ?
C58 C60 1.433(19) . ?
C58 C59 1.441(15) . ?
C59 N3 1.341(12) . ?
C59 C63 1.422(15) . ?
C60 C61 1.34(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.433(19) . ?
C61 H61 0.9300 . ?
C62 C66 1.40(2) . ?
C62 C63 1.438(14) . ?
C63 N4 1.382(13) . ?
C64 N4 1.312(14) . ?
C64 C65 1.422(15) . ?
C64 H64 0.9300 . ?
C65 C66 1.38(2) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
O3 Pr2 2.625(6) 2_666 ?
O5 Pr2 2.452(6) 2_666 ?
O6 Pr2 2.750(6) 2_666 ?
O7 Pr1 2.679(6) 2_567 ?
O10 Pr1 2.604(7) 2_567 ?
O12 Pr1 2.494(6) 2_567 ?
O13 H1W 0.82(12) . ?
O13 H2W 0.85(17) . ?
