#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:50:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179542 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/11/4501162.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_4501162
loop_
_publ_author_name
'Yan, Xuhuan'
'Li, Yafei'
'Wang, Qiong'
'Huang, Xiaoguang'
'Zhang, Ye'
'Gao, Cunji'
'Liu, Weisheng'
'Tang, Yu'
'Zhang, Hongrui'
'Shao, Yongliang'
_publ_section_title
;
 Two- to One-Dimensional: Radii-Dependent Self-Assembly Crystal Structures
 and Luminescent Properties of Lanthanide Coordination Polymers with an
 Amide Type Semirigid Bridging Ligand
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4205
_journal_paper_doi               10.1021/cg200816f
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C54 H52 N6 O17 Pr'
_chemical_formula_weight         1197.93
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.386(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.64(2)
_cell_length_b                   19.010(12)
_cell_length_c                   22.836(14)
_cell_measurement_reflns_used    2871
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      2.566
_cell_volume                     15836(16)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.2049
_diffrn_reflns_av_sigmaI/netI    0.3150
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38774
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.9423
_exptl_absorpt_correction_T_min  0.8047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4904
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.00061(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.705
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         13342
_refine_ls_number_restraints     253
_refine_ls_restrained_S_all      0.707
_refine_ls_R_factor_all          0.3065
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0960P)²+0.5367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.2298
_reflns_number_gt                3865
_reflns_number_total             13342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200816f_si_002.cif
_cod_data_source_block           060725b(Compound_1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4501162
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
C31 C 0.8525(3) 0.8378(6) 0.1674(5) 0.126(5) Uani 1 1 d GDU . .
C32 C 0.8456(2) 0.8711(5) 0.2194(7) 0.143(5) Uani 1 1 d GU . .
H32 H 0.8321 0.9127 0.2182 0.172 Uiso 1 1 calc R . .
C33 C 0.8587(3) 0.8423(7) 0.2732(5) 0.174(6) Uani 1 1 d GU . .
H33 H 0.8541 0.8646 0.3080 0.208 Uiso 1 1 calc R . .
C34 C 0.8788(3) 0.7802(7) 0.2750(5) 0.174(6) Uani 1 1 d GU . .
H34 H 0.8876 0.7610 0.3111 0.209 Uiso 1 1 calc R . .
C35 C 0.8858(3) 0.7469(5) 0.2230(7) 0.193(6) Uani 1 1 d GU . .
H35 H 0.8992 0.7054 0.2243 0.232 Uiso 1 1 calc R . .
C36 C 0.8726(3) 0.7757(6) 0.1692(5) 0.199(6) Uani 1 1 d GU . .
H36 H 0.8773 0.7534 0.1344 0.239 Uiso 1 1 calc R . .
Pr1 Pr 0.674726(16) 0.51198(3) 0.53118(2) 0.0636(3) Uani 1 1 d . . .
N1 N 0.7699(3) 0.6129(5) 0.4602(4) 0.097(3) Uani 1 1 d . . .
H1 H 0.7832 0.6415 0.4423 0.117 Uiso 1 1 calc R . .
N2 N 0.8029(3) 0.8482(5) 0.0939(4) 0.093(3) Uani 1 1 d D . .
H2 H 0.7957 0.8105 0.1099 0.112 Uiso 1 1 calc R . .
N3 N 0.5847(3) 0.5241(6) 0.3940(4) 0.121(4) Uani 1 1 d D . .
H3 H 0.5724 0.5239 0.3600 0.145 Uiso 1 1 calc R . .
N4 N 0.6391(4) 0.3780(6) 0.5633(6) 0.099(3) Uani 1 1 d . . .
N5 N 0.7276(3) 0.5319(5) 0.6366(4) 0.078(3) Uani 1 1 d . . .
N6 N 0.6173(4) 0.6019(9) 0.5804(6) 0.132(5) Uani 1 1 d . . .
O1 O 0.7783(3) 0.7297(4) 0.4015(3) 0.103(3) Uani 1 1 d . . .
O2 O 0.7149(2) 0.5940(4) 0.4947(3) 0.096(2) Uani 1 1 d . . .
O3 O 0.7437(2) 0.7785(3) 0.1186(3) 0.080(2) Uani 1 1 d . . .
O4 O 0.79404(17) 0.9269(4) 0.0218(3) 0.083(2) Uani 1 1 d . . .
O5 O 0.5842(2) 0.5115(5) 0.2788(3) 0.115(3) Uani 1 1 d . . .
O6 O 0.63904(19) 0.5383(3) 0.4416(3) 0.0733(18) Uani 1 1 d . . .
O7 O 0.6665(3) 0.4044(4) 0.5924(3) 0.096(3) Uani 1 1 d . . .
O8 O 0.6290(2) 0.4102(5) 0.5157(4) 0.105(3) Uani 1 1 d . . .
O9 O 0.6245(3) 0.3264(5) 0.5799(5) 0.150(4) Uani 1 1 d . . .
O10 O 0.6963(2) 0.5616(3) 0.6309(3) 0.087(2) Uani 1 1 d . . .
O11 O 0.7353(2) 0.4898(4) 0.5980(3) 0.094(2) Uani 1 1 d . . .
O12 O 0.7495(3) 0.5432(4) 0.6799(4) 0.121(3) Uani 1 1 d . . .
O13 O 0.6188(2) 0.5339(6) 0.5890(3) 0.115(3) Uani 1 1 d . . .
O14 O 0.6410(3) 0.6296(5) 0.5522(4) 0.122(4) Uani 1 1 d . . .
O15 O 0.5923(3) 0.6385(6) 0.5967(5) 0.183(5) Uani 1 1 d . . .
C1 C 0.7606(3) 0.7459(5) 0.2538(4) 0.079(3) Uani 1 1 d . . .
H1A H 0.7517 0.7914 0.2570 0.095 Uiso 1 1 calc R . .
C2 C 0.7836(4) 0.7201(5) 0.2979(5) 0.085(3) Uani 1 1 d . . .
C3 C 0.7975(3) 0.6508(6) 0.2918(6) 0.097(4) Uani 1 1 d . . .
H3A H 0.8133 0.6315 0.3218 0.117 Uiso 1 1 calc R . .
C4 C 0.7879(5) 0.6133(7) 0.2433(7) 0.133(6) Uani 1 1 d . . .
H4 H 0.7978 0.5686 0.2395 0.160 Uiso 1 1 calc R . .
C5 C 0.7637(4) 0.6394(7) 0.1985(6) 0.103(4) Uani 1 1 d . . .
H5 H 0.7568 0.6119 0.1656 0.124 Uiso 1 1 calc R . .
C6 C 0.7496(3) 0.7069(6) 0.2027(4) 0.076(3) Uani 1 1 d . . .
C7 C 0.7945(3) 0.7594(5) 0.3535(4) 0.093(4) Uani 1 1 d . . .
H7A H 0.8209 0.7584 0.3615 0.111 Uiso 1 1 calc R . .
H7B H 0.7869 0.8082 0.3488 0.111 Uiso 1 1 calc R . .
C8 C 0.7240(3) 0.7330(6) 0.1536(5) 0.108(5) Uani 1 1 d . . .
H8A H 0.7140 0.6939 0.1301 0.130 Uiso 1 1 calc R . .
H8B H 0.7039 0.7583 0.1688 0.130 Uiso 1 1 calc R . .
C9 C 0.7367(4) 0.6331(6) 0.4694(4) 0.080(4) Uani 1 1 d . . .
C10 C 0.7226(4) 0.7021(5) 0.4445(4) 0.079(3) Uani 1 1 d . . .
C11 C 0.7432(5) 0.7454(5) 0.4098(4) 0.084(4) Uani 1 1 d . . .
C12 C 0.7250(5) 0.8056(6) 0.3860(6) 0.116(5) Uani 1 1 d . . .
H12 H 0.7378 0.8356 0.3630 0.139 Uiso 1 1 calc R . .
C13 C 0.6892(5) 0.8228(7) 0.3945(6) 0.128(5) Uani 1 1 d U . .
H13 H 0.6781 0.8616 0.3756 0.154 Uiso 1 1 calc R . .
C14 C 0.6692(5) 0.7799(7) 0.4330(7) 0.139(5) Uani 1 1 d U . .
H14 H 0.6456 0.7913 0.4415 0.166 Uiso 1 1 calc R . .
C15 C 0.6869(4) 0.7220(6) 0.4559(5) 0.101(4) Uani 1 1 d . . .
H15 H 0.6747 0.6936 0.4809 0.122 Uiso 1 1 calc R . .
C16 C 0.7853(3) 0.5470(6) 0.4778(5) 0.092(3) Uani 1 1 d U . .
H16A H 0.7686 0.5220 0.5011 0.111 Uiso 1 1 calc R . .
H16B H 0.8082 0.5542 0.5019 0.111 Uiso 1 1 calc R . .
C17 C 0.7921(3) 0.5033(4) 0.4236(4) 0.093(3) Uani 1 1 d GU . .
C22 C 0.8266(2) 0.4743(5) 0.4199(5) 0.119(4) Uani 1 1 d GU . .
H22 H 0.8449 0.4802 0.4507 0.143 Uiso 1 1 calc R . .
C21 C 0.8339(3) 0.4365(6) 0.3702(6) 0.224(12) Uani 1 1 d G . .
H21 H 0.8570 0.4171 0.3678 0.269 Uiso 1 1 calc R . .
C20 C 0.8066(4) 0.4277(5) 0.3242(5) 0.228(14) Uani 1 1 d G . .
H20 H 0.8115 0.4023 0.2910 0.274 Uiso 1 1 calc R . .
C19 C 0.7721(4) 0.4567(5) 0.3279(4) 0.153(7) Uani 1 1 d G . .
H19 H 0.7539 0.4508 0.2972 0.183 Uiso 1 1 calc R . .
C18 C 0.7648(2) 0.4945(5) 0.3776(5) 0.109(4) Uani 1 1 d G . .
H18 H 0.7417 0.5139 0.3801 0.131 Uiso 1 1 calc R . .
C23 C 0.7820(3) 0.8757(5) 0.0501(5) 0.068(3) Uani 1 1 d . . .
C24 C 0.7448(3) 0.8448(5) 0.0305(4) 0.070(3) Uani 1 1 d . . .
C25 C 0.7267(3) 0.8001(5) 0.0652(4) 0.069(3) Uani 1 1 d . . .
C26 C 0.6908(3) 0.7790(6) 0.0454(5) 0.092(4) Uani 1 1 d . . .
H26 H 0.6773 0.7509 0.0688 0.110 Uiso 1 1 calc R . .
C27 C 0.6765(4) 0.8005(6) -0.0086(6) 0.102(4) Uani 1 1 d . . .
H27 H 0.6524 0.7880 -0.0205 0.123 Uiso 1 1 calc R . .
C28 C 0.6943(3) 0.8379(6) -0.0452(6) 0.096(4) Uani 1 1 d . . .
H28 H 0.6844 0.8466 -0.0835 0.115 Uiso 1 1 calc R . .
C29 C 0.7284(3) 0.8640(4) -0.0241(4) 0.068(3) Uani 1 1 d . . .
H29 H 0.7405 0.8949 -0.0472 0.082 Uiso 1 1 calc R . .
C30 C 0.8378(3) 0.8786(7) 0.1166(6) 0.125(5) Uani 1 1 d D . .
H30A H 0.8344 0.9271 0.1280 0.150 Uiso 1 1 calc R . .
H30B H 0.8548 0.8777 0.0865 0.150 Uiso 1 1 calc R . .
C37 C 0.5000 0.4880(12) 0.2500 0.135(5) Uani 1 2 d SDU . .
H37 H 0.5000 0.5369 0.2500 0.163 Uiso 1 2 calc SR . .
C38 C 0.5330(4) 0.4603(8) 0.2370(7) 0.140(4) Uani 1 1 d DU . .
C39 C 0.5327(4) 0.3878(9) 0.2339(8) 0.167(5) Uani 1 1 d DU . .
H39 H 0.5525 0.3626 0.2220 0.200 Uiso 1 1 calc R . .
C40 C 0.5000 0.3533(13) 0.2500 0.163(5) Uani 1 2 d SDU . .
H40 H 0.5000 0.3043 0.2500 0.196 Uiso 1 2 calc SR . .
C41 C 0.5644(4) 0.4942(8) 0.2236(7) 0.137(4) Uani 1 1 d U . .
H41A H 0.5583 0.5365 0.2010 0.164 Uiso 1 1 calc R . .
H41B H 0.5790 0.4638 0.2008 0.164 Uiso 1 1 calc R . .
C42 C 0.6191(3) 0.5390(6) 0.3956(5) 0.081(3) Uani 1 1 d . . .
C43 C 0.6357(3) 0.5525(5) 0.3393(4) 0.063(3) Uani 1 1 d . . .
C44 C 0.6184(3) 0.5405(6) 0.2808(5) 0.085(3) Uani 1 1 d . . .
C45 C 0.6365(3) 0.5550(7) 0.2334(5) 0.099(4) Uani 1 1 d . . .
H45 H 0.6248 0.5465 0.1961 0.119 Uiso 1 1 calc R . .
C46 C 0.6708(4) 0.5811(7) 0.2382(5) 0.109(4) Uani 1 1 d . . .
H46 H 0.6830 0.5876 0.2047 0.131 Uiso 1 1 calc R . .
C47 C 0.6880(3) 0.5983(7) 0.2935(6) 0.114(5) Uani 1 1 d . . .
H47 H 0.7108 0.6203 0.2973 0.137 Uiso 1 1 calc R . .
C48 C 0.6706(4) 0.5822(6) 0.3410(5) 0.102(4) Uani 1 1 d . . .
H48 H 0.6827 0.5915 0.3778 0.122 Uiso 1 1 calc R . .
C49 C 0.5650(4) 0.5075(9) 0.4445(6) 0.155(5) Uani 1 1 d DU . .
H49A H 0.5802 0.5182 0.4804 0.186 Uiso 1 1 calc R . .
H49B H 0.5592 0.4577 0.4445 0.186 Uiso 1 1 calc R . .
C50 C 0.5304(4) 0.5492(10) 0.4426(8) 0.173(5) Uani 1 1 d DU . .
C51 C 0.4968(5) 0.5177(8) 0.4252(8) 0.181(5) Uani 1 1 d DU . .
H51 H 0.4962 0.4702 0.4152 0.217 Uiso 1 1 calc R . .
C52 C 0.4638(4) 0.5558(11) 0.4224(8) 0.193(5) Uani 1 1 d DU . .
H52 H 0.4415 0.5333 0.4128 0.231 Uiso 1 1 calc R . .
C53 C 0.4649(4) 0.6268(10) 0.4341(9) 0.198(5) Uani 1 1 d DU . .
H53 H 0.4449 0.6551 0.4220 0.237 Uiso 1 1 calc R . .
C54 C 0.4969(6) 0.6569(8) 0.4650(9) 0.207(5) Uani 1 1 d DU . .
H54 H 0.4958 0.6975 0.4874 0.248 Uiso 1 1 calc R . .
C55 C 0.5306(4) 0.6213(10) 0.4596(8) 0.195(5) Uani 1 1 d DU . .
H55 H 0.5528 0.6451 0.4672 0.234 Uiso 1 1 calc R . .
O1W O 0.9178(9) 0.7141(12) 0.477(2) 0.42(4) Uani 0.54(2) 1 d P A 1
H2W' H 0.9248 0.6906 0.4706 0.635 Uiso 0.54(2) 1 d PR A 1
H1W' H 0.9248 0.7132 0.5292 0.635 Uiso 0.54(2) 1 d PR A 1
O1W' O 0.8793(8) 0.6328(13) 0.4149(15) 0.28(3) Uani 0.46(2) 1 d P A 2
H3W H 0.8683 0.6283 0.4458 0.424 Uiso 0.46(2) 1 d PR A 2
H4W H 0.9006 0.6169 0.4328 0.424 Uiso 0.46(2) 1 d PR A 2
O2W O 0.6578(8) 0.9948(11) 0.8578(19) 0.55(3) Uani 1 1 d . . .
H5W H 0.6803 0.9887 0.8519 0.818 Uiso 1 1 d R . .
H6W H 0.6375 1.0155 0.8724 0.818 Uiso 1 1 d R . .
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
C32 C31 C36 120.0 . .
C32 C31 C30 110.8(12) . .
C36 C31 C30 129.2(12) . .
C31 C32 C33 120.0 . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C32 C33 C34 120.0 . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C33 C34 C35 120.0 . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C34 C35 C36 120.0 . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C35 C36 C31 120.0 . .
C35 C36 H36 120.0 . .
C31 C36 H36 120.0 . .
O2 Pr1 O6 82.4(2) . .
O2 Pr1 O4 85.6(2) . 4_645
O6 Pr1 O4 87.6(2) . 4_645
O2 Pr1 O7 148.2(3) . .
O6 Pr1 O7 124.4(3) . .
O4 Pr1 O7 79.5(2) 4_645 .
O2 Pr1 O10 85.3(2) . .
O6 Pr1 O10 143.0(2) . .
O4 Pr1 O10 126.1(2) 4_645 .
O7 Pr1 O10 81.2(3) . .
O2 Pr1 O8 151.1(3) . .
O6 Pr1 O8 75.0(3) . .
O4 Pr1 O8 75.9(2) 4_645 .
O7 Pr1 O8 49.5(3) . .
O10 Pr1 O8 123.5(3) . .
O2 Pr1 O13 129.1(3) . .
O6 Pr1 O13 90.4(3) . .
O4 Pr1 O13 144.7(3) 4_645 .
O7 Pr1 O13 72.7(3) . .
O10 Pr1 O13 71.0(3) . .
O8 Pr1 O13 69.6(3) . .
O2 Pr1 O11 77.7(2) . .
O6 Pr1 O11 155.2(2) . .
O4 Pr1 O11 76.4(2) 4_645 .
O7 Pr1 O11 71.5(3) . .
O10 Pr1 O11 49.8(2) . .
O8 Pr1 O11 117.9(3) . .
O13 Pr1 O11 113.6(3) . .
O2 Pr1 O14 79.7(3) . .
O6 Pr1 O14 75.3(2) . .
O4 Pr1 O14 158.7(3) 4_645 .
O7 Pr1 O14 120.6(3) . .
O10 Pr1 O14 68.2(3) . .
O8 Pr1 O14 110.9(3) . .
O13 Pr1 O14 50.0(3) . .
O11 Pr1 O14 114.9(3) . .
C9 N1 C16 124.3(10) . .
C9 N1 H1 117.9 . .
C16 N1 H1 117.9 . .
C23 N2 C30 123.1(8) . .
C23 N2 H2 118.4 . .
C30 N2 H2 118.4 . .
C42 N3 C49 125.7(11) . .
C42 N3 H3 117.1 . .
C49 N3 H3 117.1 . .
O9 N4 O7 121.1(14) . .
O9 N4 O8 124.4(15) . .
O7 N4 O8 114.5(12) . .
O12 N5 O11 120.5(11) . .
O12 N5 O10 121.1(11) . .
O11 N5 O10 118.4(9) . .
O15 N6 O14 119.3(16) . .
O15 N6 O13 122.1(17) . .
O14 N6 O13 118.4(13) . .
C11 O1 C7 119.8(10) . .
C9 O2 Pr1 172.6(7) . .
C25 O3 C8 117.9(8) . .
C23 O4 Pr1 170.8(7) . 4_655
C44 O5 C41 120.4(9) . .
C42 O6 Pr1 168.2(7) . .
N4 O7 Pr1 99.3(7) . .
N4 O8 Pr1 96.5(8) . .
N5 O10 Pr1 97.4(6) . .
N5 O11 Pr1 94.2(6) . .
N6 O13 Pr1 96.0(8) . .
N6 O14 Pr1 95.6(9) . .
C2 C1 C6 122.6(10) . .
C2 C1 H1A 118.7 . .
C6 C1 H1A 118.7 . .
C1 C2 C3 118.1(10) . .
C1 C2 C7 123.6(10) . .
C3 C2 C7 118.3(11) . .
C4 C3 C2 120.4(13) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C3 C4 C5 121.4(15) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C4 C5 C6 119.9(13) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C5 C6 C1 117.6(11) . .
C5 C6 C8 118.0(11) . .
C1 C6 C8 124.3(11) . .
O1 C7 C2 111.1(8) . .
O1 C7 H7A 109.4 . .
C2 C7 H7A 109.4 . .
O1 C7 H7B 109.4 . .
C2 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
O3 C8 C6 108.3(9) . .
O3 C8 H8A 110.0 . .
C6 C8 H8A 110.0 . .
O3 C8 H8B 110.0 . .
C6 C8 H8B 110.0 . .
H8A C8 H8B 108.4 . .
O2 C9 N1 122.3(11) . .
O2 C9 C10 118.3(14) . .
N1 C9 C10 119.2(11) . .
C15 C10 C11 120.2(11) . .
C15 C10 C9 117.3(12) . .
C11 C10 C9 122.5(13) . .
O1 C11 C10 121.2(11) . .
O1 C11 C12 123.2(12) . .
C10 C11 C12 115.6(15) . .
C13 C12 C11 124.0(15) . .
C13 C12 H12 118.0 . .
C11 C12 H12 118.0 . .
C12 C13 C14 119.6(14) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C15 C14 C13 116.0(16) . .
C15 C14 H14 122.0 . .
C13 C14 H14 122.0 . .
C14 C15 C10 124.5(14) . .
C14 C15 H15 117.8 . .
C10 C15 H15 117.8 . .
N1 C16 C17 109.9(9) . .
N1 C16 H16A 109.7 . .
C17 C16 H16A 109.7 . .
N1 C16 H16B 109.7 . .
C17 C16 H16B 109.7 . .
H16A C16 H16B 108.2 . .
C22 C17 C18 120.0 . .
C22 C17 C16 118.9(9) . .
C18 C17 C16 121.0(9) . .
C21 C22 C17 120.0 . .
C21 C22 H22 120.0 . .
C17 C22 H22 120.0 . .
C22 C21 C20 120.0 . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C20 C19 120.0 . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C18 C19 C20 120.0 . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C19 C18 C17 120.0 . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
O4 C23 N2 119.2(9) . .
O4 C23 C24 119.6(9) . .
N2 C23 C24 121.1(8) . .
C25 C24 C29 119.4(10) . .
C25 C24 C23 122.8(9) . .
C29 C24 C23 117.8(9) . .
C24 C25 O3 119.3(9) . .
C24 C25 C26 118.6(10) . .
O3 C25 C26 122.0(9) . .
C27 C26 C25 118.4(10) . .
C27 C26 H26 120.8 . .
C25 C26 H26 120.8 . .
C28 C27 C26 124.6(12) . .
C28 C27 H27 117.7 . .
C26 C27 H27 117.7 . .
C27 C28 C29 117.2(11) . .
C27 C28 H28 121.4 . .
C29 C28 H28 121.4 . .
C24 C29 C28 121.3(10) . .
C24 C29 H29 119.4 . .
C28 C29 H29 119.4 . .
N2 C30 C31 108.7(8) . .
N2 C30 H30A 109.9 . .
C31 C30 H30A 109.9 . .
N2 C30 H30B 109.9 . .
C31 C30 H30B 109.9 . .
H30A C30 H30B 108.3 . .
C38 C37 C38 135(2) 2_655 .
C38 C37 H37 112.5 2_655 .
C38 C37 H37 112.5 . .
C37 C38 C41 129.6(16) . .
C37 C38 C39 113.0(17) . .
C41 C38 C39 117.3(14) . .
C38 C39 C40 116.4(17) . .
C38 C39 H39 121.8 . .
C40 C39 H39 121.8 . .
C39 C40 C39 126(2) 2_655 .
C39 C40 H40 117.1 2_655 .
C39 C40 H40 117.1 . .
C38 C41 O5 105.9(13) . .
C38 C41 H41A 110.5 . .
O5 C41 H41A 110.5 . .
C38 C41 H41B 110.5 . .
O5 C41 H41B 110.5 . .
H41A C41 H41B 108.7 . .
O6 C42 N3 121.7(10) . .
O6 C42 C43 118.9(10) . .
N3 C42 C43 119.2(11) . .
C48 C43 C44 114.3(10) . .
C48 C43 C42 119.3(10) . .
C44 C43 C42 126.3(10) . .
C45 C44 O5 125.0(10) . .
C45 C44 C43 120.4(10) . .
O5 C44 C43 114.5(10) . .
C46 C45 C44 122.3(10) . .
C46 C45 H45 118.8 . .
C44 C45 H45 118.8 . .
C45 C46 C47 120.0(12) . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C48 C47 C46 117.9(11) . .
C48 C47 H47 121.1 . .
C46 C47 H47 121.1 . .
C47 C48 C43 124.9(11) . .
C47 C48 H48 117.6 . .
C43 C48 H48 117.6 . .
N3 C49 C50 110.3(12) . .
N3 C49 H49A 109.6 . .
C50 C49 H49A 109.6 . .
N3 C49 H49B 109.6 . .
C50 C49 H49B 109.6 . .
H49A C49 H49B 108.1 . .
C51 C50 C55 118.3(11) . .
C51 C50 C49 120.3(17) . .
C55 C50 C49 121.3(17) . .
C50 C51 C52 121.6(12) . .
C50 C51 H51 119.2 . .
C52 C51 H51 119.2 . .
C53 C52 C51 119.1(12) . .
C53 C52 H52 120.4 . .
C51 C52 H52 120.4 . .
C52 C53 C54 119.7(13) . .
C52 C53 H53 120.1 . .
C54 C53 H53 120.1 . .
C55 C54 C53 116.5(12) . .
C55 C54 H54 121.8 . .
C53 C54 H54 121.8 . .
C54 C55 C50 119.8(12) . .
C54 C55 H55 120.1 . .
C50 C55 H55 120.1 . .
H2W' O1W H1W' 102.2 . .
H3W O1W' H4W 92.8 . .
H5W O2W H6W 158.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C31 C32 1.3900 .
C31 C36 1.3900 .
C31 C30 1.454(11) .
C32 C33 1.3900 .
C32 H32 0.9300 .
C33 C34 1.3900 .
C33 H33 0.9300 .
C34 C35 1.3900 .
C34 H34 0.9300 .
C35 C36 1.3900 .
C35 H35 0.9300 .
C36 H36 0.9300 .
Pr1 O2 2.351(10) .
Pr1 O6 2.376(7) .
Pr1 O4 2.377(8) 4_645
Pr1 O7 2.512(8) .
Pr1 O10 2.522(7) .
Pr1 O8 2.561(9) .
Pr1 O13 2.575(8) .
Pr1 O11 2.607(7) .
Pr1 O14 2.620(9) .
N1 C9 1.312(14) .
N1 C16 1.415(12) .
N1 H1 0.8600 .
N2 C23 1.310(11) .
N2 C30 1.453(11) .
N2 H2 0.8600 .
N3 C42 1.289(12) .
N3 C49 1.453(12) .
N3 H3 0.8600 .
N4 O9 1.196(12) .
N4 O7 1.255(12) .
N4 O8 1.270(12) .
N5 O12 1.233(10) .
N5 O11 1.241(11) .
N5 O10 1.274(10) .
N6 O15 1.236(14) .
N6 O14 1.245(16) .
N6 O13 1.308(14) .
O1 C11 1.349(14) .
O1 C7 1.412(11) .
O2 C9 1.268(13) .
O3 C25 1.379(10) .
O3 C8 1.420(10) .
O4 C23 1.269(9) .
O4 Pr1 2.377(8) 4_655
O5 C44 1.367(12) .
O5 C41 1.432(15) .
O6 C42 1.222(12) .
C1 C2 1.343(13) .
C1 C6 1.408(12) .
C1 H1A 0.9300 .
C2 C3 1.424(14) .
C2 C7 1.497(13) .
C3 C4 1.337(15) .
C3 H3A 0.9300 .
C4 C5 1.383(18) .
C4 H4 0.9300 .
C5 C6 1.389(14) .
C5 H5 0.9300 .
C6 C8 1.478(14) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.502(15) .
C10 C15 1.407(15) .
C10 C11 1.410(15) .
C11 C12 1.410(15) .
C12 C13 1.380(18) .
C12 H12 0.9300 .
C13 C14 1.45(2) .
C13 H13 0.9300 .
C14 C15 1.357(15) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.531(13) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C22 1.3900 .
C17 C18 1.3900 .
C22 C21 1.3900 .
C22 H22 0.9300 .
C21 C20 1.3900 .
C21 H21 0.9300 .
C20 C19 1.3900 .
C20 H20 0.9300 .
C19 C18 1.3900 .
C19 H19 0.9300 .
C18 H18 0.9300 .
C23 C24 1.514(13) .
C24 C25 1.374(13) .
C24 C29 1.381(12) .
C25 C26 1.407(13) .
C26 C27 1.357(15) .
C26 H26 0.9300 .
C27 C28 1.316(15) .
C27 H27 0.9300 .
C28 C29 1.390(13) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C37 C38 1.377(13) 2_655
C37 C38 1.377(13) .
C37 H37 0.9300 .
C38 C41 1.379(18) .
C38 C39 1.379(14) .
C39 C40 1.445(13) .
C39 H39 0.9300 .
C40 C39 1.445(13) 2_655
C40 H40 0.9300 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.495(13) .
C43 C48 1.396(14) .
C43 C44 1.441(13) .
C44 C45 1.349(14) .
C45 C46 1.346(14) .
C45 H45 0.9300 .
C46 C47 1.397(16) .
C46 H46 0.9300 .
C47 C48 1.346(16) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C50 1.491(14) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.392(14) .
C50 C55 1.425(14) .
C51 C52 1.407(14) .
C51 H51 0.9300 .
C52 C53 1.376(14) .
C52 H52 0.9300 .
C53 C54 1.430(14) .
C53 H53 0.9300 .
C54 C55 1.424(14) .
C54 H54 0.9300 .
C55 H55 0.9300 .
O1W H2W' 0.5435 .
O1W H1W' 1.1861 .
O1W' H3W 0.8501 .
O1W' H4W 0.8978 .
O2W H5W 0.8571 .
O2W H6W 0.9305 .
