#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:32:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180399 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/68/7206823.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_7206823
loop_
_publ_author_name
'Zhang, Man-Bo'
'Chen, Hao-Min'
'Hu, Rui-Xiang'
'Chen, Zi-Lu'
_publ_section_title
;
 Heterometallic coordination polymers containing unique inorganic chain of
 [Lniii2Cuii3(OH)4]: syntheses, structures and magnetism
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              7019
_journal_paper_doi               10.1039/c1ce05825h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C384 H288 Cu12 N32 O88 Pr8'
_chemical_formula_weight         8648.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 120.309(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   15.166(2)
_cell_length_b                   29.955(4)
_cell_length_c                   21.596(2)
_cell_measurement_reflns_used    19932
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.5040
_cell_measurement_theta_min      3.0488
_cell_volume                     8470.0(19)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      133(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            77556
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.953
_exptl_absorpt_correction_T_max  0.6845
_exptl_absorpt_correction_T_min  0.6514
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4339
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.503
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         19261
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0410P)²+17.1654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                15240
_reflns_number_total             19261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05825h.txt
_cod_data_source_block           Pr2
_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_cell_volume        8470.0(18)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7206823
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pr1 Pr 0.373423(19) 0.464298(8) 0.938794(12) 0.01275(7) Uani 1 1 d .
Pr2 Pr 0.135420(18) 0.531735(8) 0.560711(12) 0.01206(7) Uani 1 1 d .
Cu1 Cu 0.47318(4) 0.540633(17) 0.86500(3) 0.01424(12) Uani 1 1 d .
Cu2 Cu 0.24606(4) 0.502483(17) 0.75416(3) 0.01535(12) Uani 1 1 d .
Cu3 Cu 0.01764(4) 0.464026(17) 0.63467(3) 0.01372(12) Uani 1 1 d .
O1 O 0.7165(3) 0.47678(11) 0.45993(17) 0.0213(7) Uani 1 1 d .
O2 O 0.8617(2) 0.50609(11) 0.54286(17) 0.0208(7) Uani 1 1 d .
O3 O 0.4817(3) 0.41100(10) 0.92631(18) 0.0235(8) Uani 1 1 d .
O4 O 0.4578(3) 0.40646(11) 0.8155(2) 0.0295(9) Uani 1 1 d .
O5 O 0.5162(3) 0.60323(10) 0.88095(17) 0.0200(7) Uani 1 1 d .
O6 O 0.6354(3) 0.60271(11) 0.99741(18) 0.0264(8) Uani 1 1 d .
O7 O 0.2104(2) 0.43839(10) 0.72878(17) 0.0183(7) Uani 1 1 d .
O8 O 0.2433(3) 0.42051(10) 0.83773(17) 0.0211(7) Uani 1 1 d .
O9 O 0.2862(3) 0.56587(10) 0.77219(17) 0.0198(7) Uani 1 1 d .
O10 O 0.2617(2) 0.57510(10) 0.66233(17) 0.0199(7) Uani 1 1 d .
O11 O -0.0255(3) 0.40116(10) 0.61983(17) 0.0184(7) Uani 1 1 d .
O12 O -0.1490(3) 0.40140(11) 0.50419(17) 0.0229(7) Uani 1 1 d .
O13 O 0.0258(3) 0.58921(11) 0.56634(18) 0.0236(8) Uani 1 1 d .
O14 O 0.0324(3) 0.59658(11) 0.67095(18) 0.0257(8) Uani 1 1 d .
O15 O 0.2205(3) 0.46962(11) 0.95813(16) 0.0210(7) Uani 1 1 d .
O16 O 0.3651(3) 0.50079(11) 1.04034(17) 0.0230(7) Uani 1 1 d .
O17 O 0.5434(2) 0.46308(10) 1.05119(16) 0.0158(7) Uani 1 1 d .
H17B H 0.5494 0.4439 1.0336 0.024 Uiso 1 1 d R
O18 O 0.3842(2) 0.48753(10) 0.82975(15) 0.0137(6) Uani 1 1 d .
H18B H 0.4151 0.4640 0.8213 0.021 Uiso 1 1 d R
O19 O 0.1146(2) 0.51435(10) 0.67037(15) 0.0146(6) Uani 1 1 d .
H19B H 0.0961 0.5373 0.6813 0.022 Uiso 1 1 d R
O20 O 0.0330(2) 0.46463(9) 0.55069(15) 0.0139(6) Uani 1 1 d .
H20B H 0.0599 0.4403 0.5372 0.021 Uiso 1 1 d R
O21 O 0.2230(3) 0.51857(11) 0.85511(17) 0.0240(8) Uani 1 1 d .
H21C H 0.2399 0.5422 0.8733 0.036 Uiso 1 1 d R
H21B H 0.1675 0.5132 0.8597 0.036 Uiso 1 1 d R
O22 O 0.2538(3) 0.46725(11) 0.62989(18) 0.0236(8) Uani 1 1 d .
H22B H 0.3057 0.4518 0.6288 0.035 Uiso 1 1 d R
H22C H 0.2774 0.4920 0.6519 0.035 Uiso 1 1 d R
N1 N 0.5176(3) 0.53780(12) 0.7922(2) 0.0178(8) Uani 1 1 d .
N3 N 0.6699(4) 0.90345(14) 0.9179(3) 0.0357(11) Uani 1 1 d U
N2 N 0.5202(4) 0.10412(16) 0.9318(3) 0.0444(13) Uani 1 1 d .
N6 N -0.2055(4) 0.10359(15) 0.6005(3) 0.0358(12) Uani 1 1 d .
N5 N 0.3201(4) 0.87488(15) 0.7763(3) 0.0435(13) Uani 1 1 d U
N7 N -0.0060(5) 0.89606(18) 0.5583(4) 0.0604(17) Uani 1 1 d U
N4 N 0.1516(6) 0.1291(2) 0.6800(5) 0.078(2) Uani 1 1 d U
N8 N 0.0215(3) 0.53069(12) 1.2894(2) 0.0179(8) Uani 1 1 d .
C1 C 0.4692(4) 0.51409(18) 0.7325(3) 0.0268(12) Uani 1 1 d .
H1A H 0.4075 0.4997 0.7220 0.032 Uiso 1 1 calc R
C2 C 0.5031(4) 0.5091(2) 0.6845(3) 0.0308(12) Uani 1 1 d .
H2A H 0.4638 0.4923 0.6418 0.037 Uiso 1 1 calc R
C3 C 0.5943(4) 0.52838(15) 0.6980(2) 0.0181(10) Uani 1 1 d .
C4 C 0.6423(4) 0.55468(17) 0.7591(3) 0.0301(12) Uani 1 1 d .
H4A H 0.7034 0.5700 0.7702 0.036 Uiso 1 1 calc R
C5 C 0.6028(4) 0.55903(16) 0.8042(3) 0.0267(12) Uani 1 1 d .
H5A H 0.6372 0.5777 0.8452 0.032 Uiso 1 1 calc R
C6 C 0.6373(4) 0.52107(17) 0.6504(3) 0.0210(10) Uani 1 1 d .
C7 C 0.5993(5) 0.48790(19) 0.5995(3) 0.0384(15) Uani 1 1 d .
H7A H 0.5446 0.4698 0.5944 0.046 Uiso 1 1 calc R
C8 C 0.6400(4) 0.48046(19) 0.5552(3) 0.0344(14) Uani 1 1 d .
H8A H 0.6119 0.4581 0.5191 0.041 Uiso 1 1 calc R
C9 C 0.7216(4) 0.50599(16) 0.5643(2) 0.0189(10) Uani 1 1 d .
C10 C 0.7597(4) 0.53904(18) 0.6151(3) 0.0267(12) Uani 1 1 d .
H10A H 0.8160 0.5565 0.6214 0.032 Uiso 1 1 calc R
C11 C 0.7170(4) 0.54715(18) 0.6570(3) 0.0282(12) Uani 1 1 d .
H11A H 0.7424 0.5709 0.6908 0.034 Uiso 1 1 calc R
C12 C 0.7683(4) 0.49535(15) 0.5192(2) 0.0174(9) Uani 1 1 d .
C13 C 0.4764(6) 0.1299(2) 0.9592(4) 0.0495(18) Uani 1 1 d .
H13A H 0.4517 0.1164 0.9873 0.059 Uiso 1 1 calc R
C14 C 0.4658(5) 0.1757(2) 0.9482(4) 0.0454(16) Uani 1 1 d .
H14A H 0.4344 0.1928 0.9689 0.054 Uiso 1 1 calc R
C15 C 0.4998(4) 0.19664(17) 0.9077(3) 0.0303(12) Uani 1 1 d .
C16 C 0.5398(4) 0.16947(17) 0.8763(3) 0.0361(14) Uani 1 1 d .
H16A H 0.5602 0.1817 0.8449 0.043 Uiso 1 1 calc R
C17 C 0.5499(5) 0.12382(18) 0.8911(4) 0.0402(15) Uani 1 1 d .
H17A H 0.5801 0.1059 0.8705 0.048 Uiso 1 1 calc R
C18 C 0.4945(4) 0.24608(17) 0.8984(3) 0.0287(12) Uani 1 1 d .
C19 C 0.4785(4) 0.26587(17) 0.8348(3) 0.0329(13) Uani 1 1 d .
H19A H 0.4708 0.2474 0.7966 0.039 Uiso 1 1 calc R
C20 C 0.4738(4) 0.31185(17) 0.8265(3) 0.0306(13) Uani 1 1 d .
H20A H 0.4623 0.3247 0.7828 0.037 Uiso 1 1 calc R
C21 C 0.4857(4) 0.33888(16) 0.8818(3) 0.0233(11) Uani 1 1 d .
C22 C 0.5024(4) 0.31994(17) 0.9459(3) 0.0316(13) Uani 1 1 d .
H22A H 0.5111 0.3385 0.9842 0.038 Uiso 1 1 calc R
C23 C 0.5062(4) 0.27410(17) 0.9534(3) 0.0308(12) Uani 1 1 d .
H23A H 0.5170 0.2614 0.9970 0.037 Uiso 1 1 calc R
C24 C 0.4750(4) 0.38985(15) 0.8724(3) 0.0191(10) Uani 1 1 d .
C25 C 0.5833(5) 0.8822(2) 0.8725(4) 0.0456(16) Uani 1 1 d U
H25A H 0.5285 0.8993 0.8367 0.055 Uiso 1 1 calc R
C26 C 0.5693(5) 0.83704(18) 0.8750(3) 0.0421(15) Uani 1 1 d U
H26A H 0.5053 0.8239 0.8427 0.050 Uiso 1 1 calc R
C27 C 0.6489(4) 0.81071(16) 0.9248(3) 0.0238(11) Uani 1 1 d U
C28 C 0.7374(4) 0.83273(16) 0.9729(3) 0.0288(12) Uani 1 1 d U
H28A H 0.7931 0.8165 1.0096 0.035 Uiso 1 1 calc R
C29 C 0.7446(4) 0.87852(17) 0.9674(3) 0.0325(12) Uani 1 1 d U
H29A H 0.8064 0.8929 1.0009 0.039 Uiso 1 1 calc R
C30 C 0.6375(4) 0.76144(15) 0.9270(3) 0.0232(11) Uani 1 1 d .
C31 C 0.5729(4) 0.73799(17) 0.8655(3) 0.0312(13) Uani 1 1 d .
H31A H 0.5384 0.7532 0.8208 0.037 Uiso 1 1 calc R
C32 C 0.5576(4) 0.69201(16) 0.8679(3) 0.0284(12) Uani 1 1 d .
H32A H 0.5134 0.6762 0.8251 0.034 Uiso 1 1 calc R
C33 C 0.6064(4) 0.66986(15) 0.9323(2) 0.0196(10) Uani 1 1 d .
C34 C 0.6724(4) 0.69301(17) 0.9935(3) 0.0337(14) Uani 1 1 d .
H34A H 0.7073 0.6777 1.0380 0.040 Uiso 1 1 calc R
C35 C 0.6887(4) 0.73873(18) 0.9909(3) 0.0355(14) Uani 1 1 d .
H35A H 0.7354 0.7542 1.0334 0.043 Uiso 1 1 calc R
C36 C 0.5849(4) 0.62119(15) 0.9380(2) 0.0169(9) Uani 1 1 d .
C37 C 0.1430(7) 0.1476(2) 0.7327(5) 0.077(2) Uani 1 1 d U
H37A H 0.1236 0.1287 0.7592 0.092 Uiso 1 1 calc R
C38 C 0.1604(6) 0.1925(2) 0.7520(5) 0.0629(19) Uani 1 1 d U
H38A H 0.1534 0.2037 0.7904 0.075 Uiso 1 1 calc R
C39 C 0.1887(5) 0.22083(19) 0.7130(4) 0.0484(16) Uani 1 1 d U
C40 C 0.1978(6) 0.2017(2) 0.6572(4) 0.062(2) Uani 1 1 d U
H40A H 0.2162 0.2195 0.6291 0.074 Uiso 1 1 calc R
C41 C 0.1796(7) 0.1564(3) 0.6439(5) 0.077(2) Uani 1 1 d U
H41A H 0.1875 0.1438 0.6066 0.092 Uiso 1 1 calc R
C42 C 0.2024(4) 0.27001(17) 0.7284(4) 0.0359(14) Uani 1 1 d .
C43 C 0.1986(4) 0.30096(17) 0.6793(3) 0.0329(13) Uani 1 1 d .
H43A H 0.1915 0.2910 0.6353 0.039 Uiso 1 1 calc R
C44 C 0.2050(4) 0.34611(16) 0.6937(3) 0.0273(12) Uani 1 1 d .
H44A H 0.2012 0.3668 0.6591 0.033 Uiso 1 1 calc R
C45 C 0.2168(4) 0.36166(15) 0.7575(3) 0.0197(10) Uani 1 1 d .
C46 C 0.2240(5) 0.33062(17) 0.8080(3) 0.0330(13) Uani 1 1 d .
H46A H 0.2334 0.3405 0.8527 0.040 Uiso 1 1 calc R
C47 C 0.2175(5) 0.28555(18) 0.7929(3) 0.0402(15) Uani 1 1 d .
H47A H 0.2236 0.2647 0.8280 0.048 Uiso 1 1 calc R
C48 C 0.2239(3) 0.40980(14) 0.7764(2) 0.0151(9) Uani 1 1 d .
C49 C 0.2954(5) 0.8491(2) 0.8156(4) 0.0467(15) Uani 1 1 d U
H49A H 0.2869 0.8630 0.8518 0.056 Uiso 1 1 calc R
C50 C 0.2812(5) 0.80350(19) 0.8069(3) 0.0416(14) Uani 1 1 d U
H50A H 0.2618 0.7870 0.8358 0.050 Uiso 1 1 calc R
C51 C 0.2953(4) 0.78192(17) 0.7560(3) 0.0321(12) Uani 1 1 d U
C52 C 0.3199(4) 0.80842(18) 0.7143(3) 0.0339(13) Uani 1 1 d U
H52A H 0.3288 0.7954 0.6777 0.041 Uiso 1 1 calc R
C53 C 0.3313(5) 0.85364(18) 0.7263(3) 0.0387(14) Uani 1 1 d U
H53A H 0.3483 0.8710 0.6970 0.046 Uiso 1 1 calc R
C54 C 0.2882(4) 0.73230(16) 0.7471(3) 0.0272(12) Uani 1 1 d .
C55 C 0.2621(4) 0.71285(17) 0.6816(3) 0.0292(12) Uani 1 1 d .
H55A H 0.2463 0.7313 0.6415 0.035 Uiso 1 1 calc R
C56 C 0.2590(4) 0.66710(16) 0.6740(3) 0.0234(11) Uani 1 1 d .
H56A H 0.2405 0.6545 0.6287 0.028 Uiso 1 1 calc R
C57 C 0.2822(4) 0.63925(15) 0.7313(3) 0.0194(10) Uani 1 1 d .
C58 C 0.3068(4) 0.65847(17) 0.7968(3) 0.0280(12) Uani 1 1 d .
H58A H 0.3219 0.6399 0.8366 0.034 Uiso 1 1 calc R
C59 C 0.3096(5) 0.70433(17) 0.8046(3) 0.0337(13) Uani 1 1 d .
H59A H 0.3261 0.7169 0.8496 0.040 Uiso 1 1 calc R
C60 C 0.2771(3) 0.59007(15) 0.7211(2) 0.0153(9) Uani 1 1 d .
C61 C -0.2503(5) 0.12375(18) 0.5368(3) 0.0364(14) Uani 1 1 d .
H61A H -0.2937 0.1065 0.4955 0.044 Uiso 1 1 calc R
C62 C -0.2369(5) 0.16868(17) 0.5275(3) 0.0353(14) Uani 1 1 d .
H62A H -0.2730 0.1815 0.4809 0.042 Uiso 1 1 calc R
C63 C -0.1714(4) 0.19467(17) 0.5855(3) 0.0262(11) Uani 1 1 d .
C64 C -0.1265(5) 0.1734(2) 0.6510(3) 0.053(2) Uani 1 1 d .
H64A H -0.0830 0.1899 0.6932 0.064 Uiso 1 1 calc R
C65 C -0.1435(6) 0.12840(19) 0.6565(3) 0.0504(19) Uani 1 1 d .
H65A H -0.1091 0.1148 0.7026 0.060 Uiso 1 1 calc R
C66 C -0.1534(4) 0.24322(16) 0.5802(3) 0.0221(10) Uani 1 1 d .
C67 C -0.2213(4) 0.26877(17) 0.5207(3) 0.0294(12) Uani 1 1 d .
H67A H -0.2805 0.2551 0.4828 0.035 Uiso 1 1 calc R
C68 C -0.2036(4) 0.31361(17) 0.5162(3) 0.0311(13) Uani 1 1 d .
H68A H -0.2505 0.3302 0.4752 0.037 Uiso 1 1 calc R
C69 C -0.1183(4) 0.33477(15) 0.5709(2) 0.0182(10) Uani 1 1 d .
C70 C -0.0537(4) 0.31013(16) 0.6313(3) 0.0258(11) Uani 1 1 d .
H70A H 0.0031 0.3243 0.6705 0.031 Uiso 1 1 calc R
C71 C -0.0708(4) 0.26513(16) 0.6353(3) 0.0273(12) Uani 1 1 d .
H71A H -0.0246 0.2489 0.6770 0.033 Uiso 1 1 calc R
C72 C -0.0970(4) 0.38310(15) 0.5637(2) 0.0171(9) Uani 1 1 d .
C73 C 0.0494(5) 0.8693(2) 0.5415(4) 0.0528(17) Uani 1 1 d U
H73A H 0.0903 0.8825 0.5247 0.063 Uiso 1 1 calc R
C74 C 0.0501(5) 0.8233(2) 0.5475(4) 0.0484(16) Uani 1 1 d U
H74A H 0.0889 0.8056 0.5334 0.058 Uiso 1 1 calc R
C75 C -0.0051(5) 0.80384(19) 0.5736(3) 0.0388(14) Uani 1 1 d U
C76 C -0.0600(5) 0.8306(2) 0.5917(4) 0.0520(17) Uani 1 1 d U
H76A H -0.0986 0.8178 0.6107 0.062 Uiso 1 1 calc R
C77 C -0.0614(6) 0.8768(2) 0.5831(4) 0.0569(18) Uani 1 1 d U
H77A H -0.1023 0.8947 0.5950 0.068 Uiso 1 1 calc R
C78 C -0.0047(4) 0.75416(17) 0.5815(3) 0.0297(12) Uani 1 1 d .
C79 C -0.0007(4) 0.72615(17) 0.5320(3) 0.0306(12) Uani 1 1 d .
H79A H -0.0017 0.7385 0.4911 0.037 Uiso 1 1 calc R
C80 C 0.0047(4) 0.68013(16) 0.5415(3) 0.0256(11) Uani 1 1 d .
H80A H 0.0076 0.6614 0.5071 0.031 Uiso 1 1 calc R
C81 C 0.0059(4) 0.66147(16) 0.5999(3) 0.0213(10) Uani 1 1 d .
C82 C -0.0029(4) 0.68904(17) 0.6485(3) 0.0313(13) Uani 1 1 d .
H82A H -0.0047 0.6764 0.6881 0.038 Uiso 1 1 calc R
C83 C -0.0089(4) 0.73486(17) 0.6391(3) 0.0335(13) Uani 1 1 d .
H83A H -0.0160 0.7534 0.6720 0.040 Uiso 1 1 calc R
C84 C 0.0215(4) 0.61176(15) 0.6151(3) 0.0182(10) Uani 1 1 d .
C85 C 0.0153(4) 0.49114(18) 1.2571(3) 0.0275(12) Uani 1 1 d .
H85A H -0.0139 0.4664 1.2678 0.033 Uiso 1 1 calc R
C86 C 0.0497(4) 0.48515(17) 1.2093(3) 0.0293(12) Uani 1 1 d .
H86A H 0.0418 0.4571 1.1866 0.035 Uiso 1 1 calc R
C87 C 0.0957(4) 0.52046(16) 1.1947(2) 0.0209(10) Uani 1 1 d .
C88 C 0.1022(5) 0.55986(18) 1.2276(3) 0.0385(15) Uani 1 1 d .
H88A H 0.1322 0.5850 1.2187 0.046 Uiso 1 1 calc R
C89 C 0.0654(5) 0.56347(18) 1.2741(3) 0.0404(16) Uani 1 1 d .
H89A H 0.0720 0.5915 1.2966 0.048 Uiso 1 1 calc R
C90 C 0.1388(4) 0.51449(16) 1.1472(2) 0.0209(10) Uani 1 1 d .
C91 C 0.0945(4) 0.48495(17) 1.0902(3) 0.0252(11) Uani 1 1 d .
H91A H 0.0348 0.4690 1.0808 0.030 Uiso 1 1 calc R
C92 C 0.1359(4) 0.47839(17) 1.0467(3) 0.0247(11) Uani 1 1 d .
H92A H 0.1035 0.4586 1.0070 0.030 Uiso 1 1 calc R
C93 C 0.2236(4) 0.50026(15) 1.0604(2) 0.0174(9) Uani 1 1 d .
C94 C 0.2706(4) 0.53042(16) 1.1177(3) 0.0234(11) Uani 1 1 d .
H94A H 0.3313 0.5456 1.1275 0.028 Uiso 1 1 calc R
C95 C 0.2265(4) 0.53771(16) 1.1602(3) 0.0230(11) Uani 1 1 d .
H95A H 0.2564 0.5587 1.1983 0.028 Uiso 1 1 calc R
C96 C 0.2721(4) 0.49028(15) 1.0170(3) 0.0197(10) Uani 1 1 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'
Cu Cu 0.3201 1.2651 '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
O3 Pr1 O8 80.41(12) . .
O3 Pr1 O17 104.35(11) . 3_667
O8 Pr1 O17 133.98(10) . 3_667
O3 Pr1 O6 75.84(12) . 3_667
O8 Pr1 O6 79.45(11) . 3_667
O17 Pr1 O6 146.53(11) 3_667 3_667
O3 Pr1 O17 70.72(11) . .
O8 Pr1 O17 146.02(10) . .
O17 Pr1 O17 72.32(11) 3_667 .
O6 Pr1 O17 76.48(10) 3_667 .
O3 Pr1 O16 136.60(11) . .
O8 Pr1 O16 129.56(11) . .
O17 Pr1 O16 77.78(10) 3_667 .
O6 Pr1 O16 79.99(11) 3_667 .
O17 Pr1 O16 68.86(10) . .
O3 Pr1 O18 73.15(11) . .
O8 Pr1 O18 73.80(10) . .
O17 Pr1 O18 64.57(9) 3_667 .
O6 Pr1 O18 141.73(11) 3_667 .
O17 Pr1 O18 112.81(10) . .
O16 Pr1 O18 138.27(10) . .
O3 Pr1 O15 141.89(11) . .
O8 Pr1 O15 77.91(11) . .
O17 Pr1 O15 113.29(10) 3_667 .
O6 Pr1 O15 69.65(11) 3_667 .
O17 Pr1 O15 114.75(10) . .
O16 Pr1 O15 51.77(10) . .
O18 Pr1 O15 128.46(10) . .
O3 Pr1 O21 137.50(11) . .
O8 Pr1 O21 71.99(11) . .
O17 Pr1 O21 75.16(10) 3_667 .
O6 Pr1 O21 127.61(11) 3_667 .
O17 Pr1 O21 141.98(10) . .
O16 Pr1 O21 85.56(11) . .
O18 Pr1 O21 68.53(10) . .
O15 Pr1 O21 62.07(10) . .
O3 Pr1 C96 146.70(12) . .
O8 Pr1 C96 103.67(13) . .
O17 Pr1 C96 96.29(12) 3_667 .
O6 Pr1 C96 72.59(12) 3_667 .
O17 Pr1 C96 91.63(12) . .
O16 Pr1 C96 25.93(12) . .
O18 Pr1 C96 140.04(11) . .
O15 Pr1 C96 25.85(12) . .
O21 Pr1 C96 72.82(12) . .
O3 Pr1 Cu1 84.66(8) . .
O8 Pr1 Cu1 106.24(7) . .
O17 Pr1 Cu1 32.16(7) 3_667 .
O6 Pr1 Cu1 158.58(9) 3_667 .
O17 Pr1 Cu1 88.90(7) . .
O16 Pr1 Cu1 109.51(8) . .
O18 Pr1 Cu1 33.05(7) . .
O15 Pr1 Cu1 131.48(7) . .
O21 Pr1 Cu1 73.23(7) . .
C96 Pr1 Cu1 124.14(9) . .
O3 Pr1 Cu2 95.81(8) . .
O8 Pr1 Cu2 56.52(7) . .
O17 Pr1 Cu2 77.50(7) 3_667 .
O6 Pr1 Cu2 135.96(8) 3_667 .
O17 Pr1 Cu2 142.13(7) . .
O16 Pr1 Cu2 126.10(8) . .
O18 Pr1 Cu2 30.91(7) . .
O15 Pr1 Cu2 97.81(7) . .
O21 Pr1 Cu2 41.91(7) . .
C96 Pr1 Cu2 114.21(9) . .
Cu1 Pr1 Cu2 53.992(14) . .
O3 Pr1 H17B 54.4 . .
O8 Pr1 H17B 130.4 . .
O17 Pr1 H17B 81.7 3_667 .
O6 Pr1 H17B 71.3 3_667 .
O17 Pr1 H17B 16.6 . .
O16 Pr1 H17B 83.9 . .
O18 Pr1 H17B 106.6 . .
O15 Pr1 H17B 124.5 . .
O21 Pr1 H17B 156.1 . .
C96 Pr1 H17B 104.5 . .
Cu1 Pr1 H17B 90.2 . .
Cu2 Pr1 H17B 137.5 . .
O10 Pr2 O13 79.88(11) . .
O10 Pr2 O20 144.03(10) . 3_566
O13 Pr2 O20 67.80(10) . 3_566
O10 Pr2 O20 133.13(10) . .
O13 Pr2 O20 99.43(11) . .
O20 Pr2 O20 69.96(11) 3_566 .
O10 Pr2 O12 80.15(11) . 3_566
O13 Pr2 O12 73.42(11) . 3_566
O20 Pr2 O12 75.96(10) 3_566 3_566
O20 Pr2 O12 145.18(10) . 3_566
O10 Pr2 O1 81.21(11) . 3_666
O13 Pr2 O1 140.63(11) . 3_666
O20 Pr2 O1 114.11(10) 3_566 3_666
O20 Pr2 O1 118.56(10) . 3_666
O12 Pr2 O1 69.51(11) 3_566 3_666
O10 Pr2 O2 132.82(11) . 3_666
O13 Pr2 O2 132.64(11) . 3_666
O20 Pr2 O2 68.27(10) 3_566 3_666
O20 Pr2 O2 81.33(10) . 3_666
O12 Pr2 O2 79.68(11) 3_566 3_666
O1 Pr2 O2 51.79(10) 3_666 3_666
O10 Pr2 O22 82.81(11) . .
O13 Pr2 O22 143.44(11) . .
O20 Pr2 O22 132.87(10) 3_566 .
O20 Pr2 O22 70.23(11) . .
O12 Pr2 O22 134.46(11) 3_566 .
O1 Pr2 O22 66.31(11) 3_666 .
O2 Pr2 O22 81.78(11) 3_666 .
O10 Pr2 O19 71.78(10) . .
O13 Pr2 O19 72.31(10) . .
O20 Pr2 O19 110.78(9) 3_566 .
O20 Pr2 O19 63.77(9) . .
O12 Pr2 O19 138.69(10) 3_566 .
O1 Pr2 O19 132.27(10) 3_666 .
O2 Pr2 O19 141.45(10) 3_666 .
O22 Pr2 O19 71.76(10) . .
O10 Pr2 C12 106.50(12) . 3_666
O13 Pr2 C12 142.41(12) . 3_666
O20 Pr2 C12 90.95(12) 3_566 3_666
O20 Pr2 C12 101.75(11) . 3_666
O12 Pr2 C12 71.43(12) 3_566 3_666
O1 Pr2 C12 25.52(12) 3_666 3_666
O2 Pr2 C12 26.34(12) 3_666 3_666
O22 Pr2 C12 73.58(12) . 3_666
O19 Pr2 C12 145.24(11) . 3_666
O10 Pr2 Cu3 104.10(7) . .
O13 Pr2 Cu3 82.60(8) . .
O20 Pr2 Cu3 87.47(7) 3_566 .
O20 Pr2 Cu3 31.37(7) . .
O12 Pr2 Cu3 154.60(8) 3_566 .
O1 Pr2 Cu3 135.69(8) 3_666 .
O2 Pr2 Cu3 112.18(7) 3_666 .
O22 Pr2 Cu3 70.75(8) . .
O19 Pr2 Cu3 32.70(7) . .
C12 Pr2 Cu3 128.84(9) 3_666 .
O10 Pr2 Cu3 140.84(7) . 3_566
O13 Pr2 Cu3 88.93(8) . 3_566
O20 Pr2 Cu3 29.80(7) 3_566 3_566
O20 Pr2 Cu3 85.56(7) . 3_566
O12 Pr2 Cu3 60.70(8) 3_566 3_566
O1 Pr2 Cu3 84.40(7) 3_666 3_566
O2 Pr2 Cu3 43.74(8) 3_666 3_566
O22 Pr2 Cu3 123.61(8) . 3_566
O19 Pr2 Cu3 139.70(7) . 3_566
C12 Pr2 Cu3 62.38(9) 3_666 3_566
Cu3 Pr2 Cu3 111.545(13) . 3_566
O10 Pr2 H22C 63.2 . .
O13 Pr2 H22C 131.8 . .
O20 Pr2 H22C 152.5 3_566 .
O20 Pr2 H22C 86.1 . .
O12 Pr2 H22C 124.5 3_566 .
O1 Pr2 H22C 65.1 3_666 .
O2 Pr2 H22C 95.5 3_666 .
O22 Pr2 H22C 19.7 . .
O19 Pr2 H22C 67.7 . .
C12 Pr2 H22C 80.5 3_666 .
Cu3 Pr2 H22C 78.1 . .
Cu3 Pr2 H22C 139.2 3_566 .
O17 Cu1 O5 94.53(13) 3_667 .
O17 Cu1 O18 85.91(12) 3_667 .
O5 Cu1 O18 160.43(14) . .
O17 Cu1 N1 168.06(15) 3_667 .
O5 Cu1 N1 87.95(14) . .
O18 Cu1 N1 95.65(14) . .
O17 Cu1 O16 75.78(12) 3_667 3_667
O5 Cu1 O16 102.80(13) . 3_667
O18 Cu1 O16 96.28(11) . 3_667
N1 Cu1 O16 92.28(13) . 3_667
O17 Cu1 O9 97.42(12) 3_667 .
O5 Cu1 O9 89.67(12) . .
O18 Cu1 O9 70.91(11) . .
N1 Cu1 O9 94.27(13) . .
O16 Cu1 O9 166.11(10) 3_667 .
O17 Cu1 Cu2 94.47(10) 3_667 .
O5 Cu1 Cu2 126.96(10) . .
O18 Cu1 Cu2 33.78(9) . .
N1 Cu1 Cu2 93.34(12) . .
O16 Cu1 Cu2 130.06(8) 3_667 .
O9 Cu1 Cu2 37.31(7) . .
O17 Cu1 Pr1 42.29(9) 3_667 .
O5 Cu1 Pr1 136.12(9) . .
O18 Cu1 Pr1 44.56(8) . .
N1 Cu1 Pr1 135.85(11) . .
O16 Cu1 Pr1 77.53(7) 3_667 .
O9 Cu1 Pr1 89.28(7) . .
Cu2 Cu1 Pr1 64.482(16) . .
O17 Cu1 Pr1 39.62(9) 3_667 3_667
O5 Cu1 Pr1 82.78(9) . 3_667
O18 Cu1 Pr1 108.96(9) . 3_667
N1 Cu1 Pr1 129.62(12) . 3_667
O16 Cu1 Pr1 43.18(7) 3_667 3_667
O9 Cu1 Pr1 134.82(7) . 3_667
Cu2 Cu1 Pr1 130.930(19) . 3_667
Pr1 Cu1 Pr1 67.610(13) . 3_667
O19 Cu2 O18 172.30(12) . .
O19 Cu2 O9 94.46(13) . .
O18 Cu2 O9 87.80(13) . .
O19 Cu2 O7 84.91(13) . .
O18 Cu2 O7 92.09(13) . .
O9 Cu2 O7 174.17(13) . .
O19 Cu2 O21 104.85(12) . .
O18 Cu2 O21 82.80(12) . .
O9 Cu2 O21 78.55(12) . .
O7 Cu2 O21 107.23(12) . .
O19 Cu2 Cu1 146.46(9) . .
O18 Cu2 Cu1 34.24(9) . .
O9 Cu2 Cu1 53.81(10) . .
O7 Cu2 Cu1 125.44(10) . .
O21 Cu2 Cu1 81.28(9) . .
O19 Cu2 Cu3 32.33(9) . .
O18 Cu2 Cu3 146.30(9) . .
O9 Cu2 Cu3 125.89(10) . .
O7 Cu2 Cu3 54.50(9) . .
O21 Cu2 Cu3 101.58(9) . .
Cu1 Cu2 Cu3 177.07(2) . .
O19 Cu2 Pr1 144.34(9) . .
O18 Cu2 Pr1 41.97(8) . .
O9 Cu2 Pr1 98.42(9) . .
O7 Cu2 Pr1 85.33(9) . .
O21 Cu2 Pr1 46.60(8) . .
Cu1 Cu2 Pr1 61.527(15) . .
Cu3 Cu2 Pr1 120.936(19) . .
O19 Cu2 Pr2 40.62(9) . .
O18 Cu2 Pr2 132.56(9) . .
O9 Cu2 Pr2 85.10(9) . .
O7 Cu2 Pr2 90.69(9) . .
O21 Cu2 Pr2 140.50(8) . .
Cu1 Cu2 Pr2 116.854(19) . .
Cu3 Cu2 Pr2 60.488(14) . .
Pr1 Cu2 Pr2 172.879(18) . .
O19 Cu2 H19B 20.7 . .
O18 Cu2 H19B 164.9 . .
O9 Cu2 H19B 78.2 . .
O7 Cu2 H19B 102.4 . .
O21 Cu2 H19B 89.0 . .
Cu1 Cu2 H19B 132.0 . .
Cu3 Cu2 H19B 47.9 . .
Pr1 Cu2 H19B 134.4 . .
Pr2 Cu2 H19B 52.3 . .
O20 Cu3 O11 92.50(12) . .
O20 Cu3 O19 86.60(12) . .
O11 Cu3 O19 156.57(13) . .
O20 Cu3 N8 169.82(15) . 3_567
O11 Cu3 N8 89.87(14) . 3_567
O19 Cu3 N8 95.14(14) . 3_567
O20 Cu3 O2 76.61(11) . 1_455
O11 Cu3 O2 104.31(12) . 1_455
O19 Cu3 O2 98.26(11) . 1_455
N8 Cu3 O2 93.21(13) 3_567 1_455
O20 Cu3 O7 96.37(11) . .
O11 Cu3 O7 89.72(12) . .
O19 Cu3 O7 67.16(11) . .
N8 Cu3 O7 93.54(13) 3_567 .
O2 Cu3 O7 164.43(10) 1_455 .
O20 Cu3 Cu2 98.80(9) . .
O11 Cu3 Cu2 126.26(10) . .
O19 Cu3 Cu2 31.62(9) . .
N8 Cu3 Cu2 87.72(11) 3_567 .
O2 Cu3 Cu2 129.43(8) 1_455 .
O7 Cu3 Cu2 37.03(7) . .
O20 Cu3 Pr2 41.71(9) . .
O11 Cu3 Pr2 132.21(9) . .
O19 Cu3 Pr2 45.35(8) . .
N8 Cu3 Pr2 137.74(11) 3_567 .
O2 Cu3 Pr2 81.20(7) 1_455 .
O7 Cu3 Pr2 84.37(7) . .
Cu2 Cu3 Pr2 65.664(16) . .
O20 Cu3 Pr2 39.29(9) . 3_566
O11 Cu3 Pr2 83.09(9) . 3_566
O19 Cu3 Pr2 109.83(9) . 3_566
N8 Cu3 Pr2 131.48(12) 3_567 3_566
O2 Cu3 Pr2 43.77(7) 1_455 3_566
O7 Cu3 Pr2 134.13(7) . 3_566
Cu2 Cu3 Pr2 133.919(19) . 3_566
Pr2 Cu3 Pr2 68.455(13) . 3_566
C12 O1 Pr2 94.1(3) . 3_666
C12 O2 Cu3 126.6(3) . 1_655
C12 O2 Pr2 92.5(3) . 3_666
Cu3 O2 Pr2 92.49(10) 1_655 3_666
C24 O3 Pr1 133.2(3) . .
C36 O5 Cu1 128.1(3) . .
C36 O6 Pr1 139.2(3) . 3_667
C48 O7 Cu2 121.0(3) . .
C48 O7 Cu3 118.2(3) . .
Cu2 O7 Cu3 88.47(11) . .
C48 O8 Pr1 137.3(3) . .
C60 O9 Cu2 119.4(3) . .
C60 O9 Cu1 115.5(3) . .
Cu2 O9 Cu1 88.88(12) . .
C60 O10 Pr2 139.9(3) . .
C72 O11 Cu3 128.1(3) . .
C72 O12 Pr2 137.7(3) . 3_566
C84 O13 Pr2 137.1(3) . .
C96 O15 Pr1 92.5(3) . .
C96 O16 Pr1 94.6(3) . .
C96 O16 Cu1 127.8(3) . 3_667
Pr1 O16 Cu1 92.05(11) . 3_667
Cu1 O17 Pr1 105.56(12) 3_667 3_667
Cu1 O17 Pr1 110.44(14) 3_667 .
Pr1 O17 Pr1 107.68(11) 3_667 .
Cu1 O17 H17B 123.7 3_667 .
Pr1 O17 H17B 123.7 3_667 .
Pr1 O17 H17B 80.8 . .
Cu2 O18 Cu1 111.98(15) . .
Cu2 O18 Pr1 107.12(12) . .
Cu1 O18 Pr1 102.40(12) . .
Cu2 O18 H18B 116.9 . .
Cu1 O18 H18B 112.3 . .
Pr1 O18 H18B 104.7 . .
Cu2 O19 Cu3 116.05(15) . .
Cu2 O19 Pr2 110.37(13) . .
Cu3 O19 Pr2 101.94(12) . .
Cu2 O19 H19B 103.1 . .
Cu3 O19 H19B 117.2 . .
Pr2 O19 H19B 108.1 . .
Cu3 O20 Pr2 110.91(13) . 3_566
Cu3 O20 Pr2 106.92(12) . .
Pr2 O20 Pr2 110.04(11) 3_566 .
Cu3 O20 H20B 123.5 . .
Pr2 O20 H20B 97.3 3_566 .
Pr2 O20 H20B 107.5 . .
Cu2 O21 Pr1 91.49(11) . .
Cu2 O21 H21C 118.0 . .
Pr1 O21 H21C 105.1 . .
Cu2 O21 H21B 128.6 . .
Pr1 O21 H21B 110.1 . .
H21C O21 H21B 101.0 . .
Pr2 O22 H22B 136.4 . .
Pr2 O22 H22C 68.9 . .
H22B O22 H22C 109.2 . .
C1 N1 C5 116.7(4) . .
C1 N1 Cu1 123.2(3) . .
C5 N1 Cu1 120.0(3) . .
C29 N3 C25 116.4(5) . .
C17 N2 C13 116.9(5) . .
C65 N6 C61 116.5(5) . .
C49 N5 C53 115.5(5) . .
C77 N7 C73 117.3(6) . .
C37 N4 C41 116.3(7) . .
C89 N8 C85 115.7(4) . .
C89 N8 Cu3 122.7(3) . 3_567
C85 N8 Cu3 121.1(3) . 3_567
N1 C1 C2 123.9(5) . .
N1 C1 H1A 118.0 . .
C2 C1 H1A 118.0 . .
C1 C2 C3 120.4(5) . .
C1 C2 H2A 119.8 . .
C3 C2 H2A 119.8 . .
C4 C3 C2 115.3(4) . .
C4 C3 C6 122.6(4) . .
C2 C3 C6 122.1(4) . .
C5 C4 C3 121.1(5) . .
C5 C4 H4A 119.4 . .
C3 C4 H4A 119.4 . .
N1 C5 C4 122.4(5) . .
N1 C5 H5A 118.8 . .
C4 C5 H5A 118.8 . .
C7 C6 C11 118.7(5) . .
C7 C6 C3 120.5(5) . .
C11 C6 C3 120.8(4) . .
C6 C7 C8 120.9(5) . .
C6 C7 H7A 119.5 . .
C8 C7 H7A 119.5 . .
C9 C8 C7 119.2(5) . .
C9 C8 H8A 120.4 . .
C7 C8 H8A 120.4 . .
C10 C9 C8 119.9(4) . .
C10 C9 C12 121.8(4) . .
C8 C9 C12 118.2(4) . .
C9 C10 C11 120.5(5) . .
C9 C10 H10A 119.8 . .
C11 C10 H10A 119.8 . .
C10 C11 C6 120.7(5) . .
C10 C11 H11A 119.7 . .
C6 C11 H11A 119.7 . .
O1 C12 O2 121.3(4) . .
O1 C12 C9 120.2(4) . .
O2 C12 C9 118.5(4) . .
O1 C12 Pr2 60.4(2) . 3_666
O2 C12 Pr2 61.1(2) . 3_666
C9 C12 Pr2 175.3(3) . 3_666
N2 C13 C14 122.4(6) . .
N2 C13 H13A 118.8 . .
C14 C13 H13A 118.8 . .
C15 C14 C13 120.8(6) . .
C15 C14 H14A 119.6 . .
C13 C14 H14A 119.6 . .
C14 C15 C16 116.4(5) . .
C14 C15 C18 121.8(5) . .
C16 C15 C18 121.8(5) . .
C15 C16 C17 119.2(6) . .
C15 C16 H16A 120.4 . .
C17 C16 H16A 120.4 . .
N2 C17 C16 124.1(6) . .
N2 C17 H17A 118.0 . .
C16 C17 H17A 118.0 . .
C23 C18 C19 117.8(5) . .
C23 C18 C15 120.7(5) . .
C19 C18 C15 121.5(5) . .
C20 C19 C18 121.3(5) . .
C20 C19 H19A 119.4 . .
C18 C19 H19A 119.4 . .
C21 C20 C19 119.8(5) . .
C21 C20 H20A 120.1 . .
C19 C20 H20A 120.1 . .
C20 C21 C22 120.0(5) . .
C20 C21 C24 120.7(5) . .
C22 C21 C24 119.3(5) . .
C23 C22 C21 119.8(5) . .
C23 C22 H22A 120.1 . .
C21 C22 H22A 120.1 . .
C22 C23 C18 121.4(5) . .
C22 C23 H23A 119.3 . .
C18 C23 H23A 119.3 . .
O4 C24 O3 126.0(4) . .
O4 C24 C21 119.3(4) . .
O3 C24 C21 114.6(4) . .
N3 C25 C26 123.6(6) . .
N3 C25 H25A 118.2 . .
C26 C25 H25A 118.2 . .
C25 C26 C27 119.9(6) . .
C25 C26 H26A 120.0 . .
C27 C26 H26A 120.0 . .
C28 C27 C26 116.5(5) . .
C28 C27 C30 122.2(5) . .
C26 C27 C30 121.3(5) . .
C27 C28 C29 119.8(5) . .
C27 C28 H28A 120.1 . .
C29 C28 H28A 120.1 . .
N3 C29 C28 123.7(5) . .
N3 C29 H29A 118.2 . .
C28 C29 H29A 118.2 . .
C35 C30 C31 118.8(5) . .
C35 C30 C27 120.5(5) . .
C31 C30 C27 120.7(4) . .
C30 C31 C32 120.9(5) . .
C30 C31 H31A 119.5 . .
C32 C31 H31A 119.5 . .
C33 C32 C31 119.9(5) . .
C33 C32 H32A 120.0 . .
C31 C32 H32A 120.0 . .
C32 C33 C34 119.2(4) . .
C32 C33 C36 121.4(4) . .
C34 C33 C36 119.3(4) . .
C33 C34 C35 120.9(5) . .
C33 C34 H34A 119.6 . .
C35 C34 H34A 119.6 . .
C30 C35 C34 120.2(5) . .
C30 C35 H35A 119.9 . .
C34 C35 H35A 119.9 . .
O6 C36 O5 126.3(4) . .
O6 C36 C33 117.9(4) . .
O5 C36 C33 115.8(4) . .
N4 C37 C38 124.7(9) . .
N4 C37 H37A 117.6 . .
C38 C37 H37A 117.6 . .
C37 C38 C39 118.3(8) . .
C37 C38 H38A 120.9 . .
C39 C38 H38A 120.9 . .
C40 C39 C38 117.4(6) . .
C40 C39 C42 121.9(7) . .
C38 C39 C42 120.6(6) . .
C41 C40 C39 118.8(8) . .
C41 C40 H40A 120.6 . .
C39 C40 H40A 120.6 . .
N4 C41 C40 124.5(9) . .
N4 C41 H41A 117.8 . .
C40 C41 H41A 117.8 . .
C47 C42 C43 118.0(5) . .
C47 C42 C39 119.4(6) . .
C43 C42 C39 122.5(6) . .
C44 C43 C42 120.7(5) . .
C44 C43 H43A 119.6 . .
C42 C43 H43A 119.6 . .
C45 C44 C43 121.0(5) . .
C45 C44 H44A 119.5 . .
C43 C44 H44A 119.5 . .
C44 C45 C46 118.4(5) . .
C44 C45 C48 123.8(4) . .
C46 C45 C48 117.8(4) . .
C47 C46 C45 120.0(5) . .
C47 C46 H46A 120.0 . .
C45 C46 H46A 120.0 . .
C42 C47 C46 121.8(5) . .
C42 C47 H47A 119.1 . .
C46 C47 H47A 119.1 . .
O8 C48 O7 122.8(4) . .
O8 C48 C45 119.1(4) . .
O7 C48 C45 118.2(4) . .
N5 C49 C50 124.1(6) . .
N5 C49 H49A 117.9 . .
C50 C49 H49A 117.9 . .
C51 C50 C49 119.6(6) . .
C51 C50 H50A 120.2 . .
C49 C50 H50A 120.2 . .
C50 C51 C52 116.7(5) . .
C50 C51 C54 122.5(5) . .
C52 C51 C54 120.8(5) . .
C53 C52 C51 119.5(6) . .
C53 C52 H52A 120.3 . .
C51 C52 H52A 120.3 . .
N5 C53 C52 124.6(6) . .
N5 C53 H53A 117.7 . .
C52 C53 H53A 117.7 . .
C55 C54 C59 118.3(5) . .
C55 C54 C51 120.8(5) . .
C59 C54 C51 120.9(5) . .
C56 C55 C54 120.9(5) . .
C56 C55 H55A 119.6 . .
C54 C55 H55A 119.6 . .
C55 C56 C57 121.0(5) . .
C55 C56 H56A 119.5 . .
C57 C56 H56A 119.5 . .
C56 C57 C58 118.5(4) . .
C56 C57 C60 119.6(4) . .
C58 C57 C60 121.9(4) . .
C59 C58 C57 120.7(5) . .
C59 C58 H58A 119.7 . .
C57 C58 H58A 119.7 . .
C58 C59 C54 120.7(5) . .
C58 C59 H59A 119.7 . .
C54 C59 H59A 119.7 . .
O10 C60 O9 124.1(4) . .
O10 C60 C57 118.4(4) . .
O9 C60 C57 117.5(4) . .
N6 C61 C62 123.6(5) . .
N6 C61 H61A 118.2 . .
C62 C61 H61A 118.2 . .
C63 C62 C61 120.3(5) . .
C63 C62 H62A 119.8 . .
C61 C62 H62A 119.8 . .
C64 C63 C62 115.3(5) . .
C64 C63 C66 120.9(5) . .
C62 C63 C66 123.7(5) . .
C63 C64 C65 121.3(6) . .
C63 C64 H64A 119.3 . .
C65 C64 H64A 119.3 . .
N6 C65 C64 122.9(6) . .
N6 C65 H65A 118.6 . .
C64 C65 H65A 118.6 . .
C71 C66 C67 117.2(4) . .
C71 C66 C63 121.1(4) . .
C67 C66 C63 121.6(5) . .
C68 C67 C66 121.1(5) . .
C68 C67 H67A 119.5 . .
C66 C67 H67A 119.5 . .
C67 C68 C69 121.0(5) . .
C67 C68 H68A 119.5 . .
C69 C68 H68A 119.5 . .
C70 C69 C68 118.1(4) . .
C70 C69 C72 121.5(4) . .
C68 C69 C72 120.5(4) . .
C71 C70 C69 120.8(5) . .
C71 C70 H70A 119.6 . .
C69 C70 H70A 119.6 . .
C66 C71 C70 121.7(5) . .
C66 C71 H71A 119.1 . .
C70 C71 H71A 119.1 . .
O12 C72 O11 126.0(4) . .
O12 C72 C69 118.2(4) . .
O11 C72 C69 115.8(4) . .
N7 C73 C74 123.3(7) . .
N7 C73 H73A 118.4 . .
C74 C73 H73A 118.4 . .
C75 C74 C73 119.3(7) . .
C75 C74 H74A 120.3 . .
C73 C74 H74A 120.3 . .
C76 C75 C74 117.7(6) . .
C76 C75 C78 121.9(6) . .
C74 C75 C78 120.4(6) . .
C75 C76 C77 121.5(7) . .
C75 C76 H76A 119.2 . .
C77 C76 H76A 119.2 . .
N7 C77 C76 120.9(7) . .
N7 C77 H77A 119.6 . .
C76 C77 H77A 119.6 . .
C79 C78 C83 118.4(5) . .
C79 C78 C75 121.0(5) . .
C83 C78 C75 120.7(5) . .
C78 C79 C80 120.6(5) . .
C78 C79 H79A 119.7 . .
C80 C79 H79A 119.7 . .
C81 C80 C79 120.8(5) . .
C81 C80 H80A 119.6 . .
C79 C80 H80A 119.6 . .
C80 C81 C82 119.3(5) . .
C80 C81 C84 121.8(4) . .
C82 C81 C84 118.8(4) . .
C83 C82 C81 120.1(5) . .
C83 C82 H82A 119.9 . .
C81 C82 H82A 119.9 . .
C82 C83 C78 120.6(5) . .
C82 C83 H83A 119.7 . .
C78 C83 H83A 119.7 . .
O14 C84 O13 125.4(4) . .
O14 C84 C81 120.5(4) . .
O13 C84 C81 114.0(4) . .
N8 C85 C86 123.0(5) . .
N8 C85 H85A 118.5 . .
C86 C85 H85A 118.5 . .
C85 C86 C87 119.6(5) . .
C85 C86 H86A 120.2 . .
C87 C86 H86A 120.2 . .
C88 C87 C86 117.0(5) . .
C88 C87 C90 122.0(5) . .
C86 C87 C90 121.0(4) . .
C87 C88 C89 120.2(5) . .
C87 C88 H88A 119.9 . .
C89 C88 H88A 119.9 . .
N8 C89 C88 124.5(5) . .
N8 C89 H89A 117.7 . .
C88 C89 H89A 117.7 . .
C91 C90 C95 118.9(4) . .
C91 C90 C87 120.5(5) . .
C95 C90 C87 120.6(4) . .
C92 C91 C90 120.8(5) . .
C92 C91 H91A 119.6 . .
C90 C91 H91A 119.6 . .
C93 C92 C91 120.6(5) . .
C93 C92 H92A 119.7 . .
C91 C92 H92A 119.7 . .
C92 C93 C94 120.1(4) . .
C92 C93 C96 120.2(4) . .
C94 C93 C96 119.7(4) . .
C95 C94 C93 118.8(5) . .
C95 C94 H94A 120.6 . .
C93 C94 H94A 120.6 . .
C90 C95 C94 120.8(5) . .
C90 C95 H95A 119.6 . .
C94 C95 H95A 119.6 . .
O15 C96 O16 121.0(4) . .
O15 C96 C93 118.7(4) . .
O16 C96 C93 120.2(4) . .
O15 C96 Pr1 61.7(2) . .
O16 C96 Pr1 59.4(2) . .
C93 C96 Pr1 175.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O3 2.401(3) .
Pr1 O8 2.456(3) .
Pr1 O17 2.468(3) 3_667
Pr1 O6 2.476(3) 3_667
Pr1 O17 2.495(3) .
Pr1 O16 2.510(3) .
Pr1 O18 2.539(3) .
Pr1 O15 2.560(3) .
Pr1 O21 2.637(3) .
Pr1 C96 2.906(5) .
Pr1 Cu1 3.5343(6) .
Pr1 Cu2 3.6284(7) .
Pr1 H17B 2.4836 .
Pr2 O10 2.435(3) .
Pr2 O13 2.439(3) .
Pr2 O20 2.474(3) 3_566
Pr2 O20 2.482(3) .
Pr2 O12 2.512(3) 3_566
Pr2 O1 2.513(3) 3_666
Pr2 O2 2.528(3) 3_666
Pr2 O22 2.546(3) .
Pr2 O19 2.595(3) .
Pr2 C12 2.883(4) 3_666
Pr2 Cu3 3.5687(6) .
Pr2 Cu3 3.6500(7) 3_566
Pr2 H22C 2.3764 .
Cu1 O17 1.953(3) 3_667
Cu1 O5 1.958(3) .
Cu1 O18 1.973(3) .
Cu1 N1 2.001(4) .
Cu1 O16 2.584(4) 3_667
Cu1 O9 2.625(3) .
Cu1 Cu2 3.2524(9) .
Cu1 Pr1 3.6660(7) 3_667
Cu2 O19 1.933(3) .
Cu2 O18 1.950(3) .
Cu2 O9 1.972(3) .
Cu2 O7 1.995(3) .
Cu2 O21 2.425(3) .
Cu2 Cu3 3.3112(9) .
Cu2 H19B 2.2647 .
Cu3 O20 1.942(3) .
Cu3 O11 1.966(3) .
Cu3 O19 1.971(3) .
Cu3 N8 2.011(4) 3_567
Cu3 O2 2.526(3) 1_455
Cu3 O7 2.697(3) .
Cu3 Pr2 3.6500(7) 3_566
O1 C12 1.245(5) .
O1 Pr2 2.513(3) 3_666
O2 C12 1.281(5) .
O2 Cu3 2.526(3) 1_655
O2 Pr2 2.528(3) 3_666
O3 C24 1.283(6) .
O4 C24 1.226(6) .
O5 C36 1.264(5) .
O6 C36 1.243(5) .
O6 Pr1 2.476(3) 3_667
O7 C48 1.272(5) .
O8 C48 1.246(5) .
O9 C60 1.269(5) .
O10 C60 1.251(5) .
O11 C72 1.269(5) .
O12 C72 1.246(5) .
O12 Pr2 2.512(3) 3_566
O13 C84 1.280(5) .
O14 C84 1.220(6) .
O15 C96 1.268(6) .
O16 C96 1.275(6) .
O16 Cu1 2.584(4) 3_667
O17 Cu1 1.953(3) 3_667
O17 Pr1 2.468(3) 3_667
O17 H17B 0.7184 .
O18 H18B 0.9136 .
O19 H19B 0.8224 .
O20 Pr2 2.474(3) 3_566
O20 H20B 0.9504 .
O21 H21C 0.7865 .
O21 H21B 0.9108 .
O22 H22B 0.9232 .
O22 H22C 0.8567 .
N1 C1 1.323(6) .
N1 C5 1.342(6) .
N3 C29 1.327(7) .
N3 C25 1.338(7) .
N2 C17 1.313(8) .
N2 C13 1.335(8) .
N6 C65 1.325(7) .
N6 C61 1.331(7) .
N5 C49 1.333(8) .
N5 C53 1.335(8) .
N7 C77 1.333(9) .
N7 C73 1.337(9) .
N4 C37 1.330(11) .
N4 C41 1.336(11) .
N8 C89 1.320(6) .
N8 C85 1.354(6) .
N8 Cu3 2.011(4) 3_567
C1 C2 1.377(6) .
C1 H1A 0.9500 .
C2 C3 1.387(7) .
C2 H2A 0.9500 .
C3 C4 1.386(7) .
C3 C6 1.485(6) .
C4 C5 1.385(6) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 C7 1.375(7) .
C6 C11 1.386(7) .
C7 C8 1.393(7) .
C7 H7A 0.9500 .
C8 C9 1.382(7) .
C8 H8A 0.9500 .
C9 C10 1.371(7) .
C9 C12 1.499(6) .
C10 C11 1.374(6) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
C12 Pr2 2.883(4) 3_666
C13 C14 1.389(8) .
C13 H13A 0.9500 .
C14 C15 1.371(8) .
C14 H14A 0.9500 .
C15 C16 1.381(8) .
C15 C18 1.491(7) .
C16 C17 1.395(7) .
C16 H16A 0.9500 .
C17 H17A 0.9500 .
C18 C23 1.390(7) .
C18 C19 1.401(8) .
C19 C20 1.386(7) .
C19 H19A 0.9500 .
C20 C21 1.377(7) .
C20 H20A 0.9500 .
C21 C22 1.395(7) .
C21 C24 1.538(6) .
C22 C23 1.380(7) .
C22 H22A 0.9500 .
C23 H23A 0.9500 .
C25 C26 1.374(8) .
C25 H25A 0.9500 .
C26 C27 1.387(7) .
C26 H26A 0.9500 .
C27 C28 1.381(7) .
C27 C30 1.490(6) .
C28 C29 1.386(7) .
C28 H28A 0.9500 .
C29 H29A 0.9500 .
C30 C35 1.373(7) .
C30 C31 1.380(7) .
C31 C32 1.402(7) .
C31 H31A 0.9500 .
C32 C33 1.371(6) .
C32 H32A 0.9500 .
C33 C34 1.376(7) .
C33 C36 1.513(6) .
C34 C35 1.398(7) .
C34 H34A 0.9500 .
C35 H35A 0.9500 .
C37 C38 1.395(10) .
C37 H37A 0.9500 .
C38 C39 1.404(10) .
C38 H38A 0.9500 .
C39 C40 1.402(10) .
C39 C42 1.502(7) .
C40 C41 1.387(9) .
C40 H40A 0.9500 .
C41 H41A 0.9500 .
C42 C47 1.372(8) .
C42 C43 1.388(8) .
C43 C44 1.380(7) .
C43 H43A 0.9500 .
C44 C45 1.378(7) .
C44 H44A 0.9500 .
C45 C46 1.394(7) .
C45 C48 1.487(6) .
C46 C47 1.381(7) .
C46 H46A 0.9500 .
C47 H47A 0.9500 .
C49 C50 1.382(8) .
C49 H49A 0.9500 .
C50 C51 1.383(8) .
C50 H50A 0.9500 .
C51 C52 1.385(8) .
C51 C54 1.495(7) .
C52 C53 1.374(7) .
C52 H52A 0.9500 .
C53 H53A 0.9500 .
C54 C55 1.390(7) .
C54 C59 1.394(7) .
C55 C56 1.378(7) .
C55 H55A 0.9500 .
C56 C57 1.383(7) .
C56 H56A 0.9500 .
C57 C58 1.393(6) .
C57 C60 1.486(6) .
C58 C59 1.382(7) .
C58 H58A 0.9500 .
C59 H59A 0.9500 .
C61 C62 1.391(7) .
C61 H61A 0.9500 .
C62 C63 1.381(7) .
C62 H62A 0.9500 .
C63 C64 1.378(7) .
C63 C66 1.495(7) .
C64 C65 1.389(8) .
C64 H64A 0.9500 .
C65 H65A 0.9500 .
C66 C71 1.383(7) .
C66 C67 1.400(7) .
C67 C68 1.383(7) .
C67 H67A 0.9500 .
C68 C69 1.388(7) .
C68 H68A 0.9500 .
C69 C70 1.385(6) .
C69 C72 1.508(6) .
C70 C71 1.383(7) .
C70 H70A 0.9500 .
C71 H71A 0.9500 .
C73 C74 1.382(8) .
C73 H73A 0.9500 .
C74 C75 1.357(9) .
C74 H74A 0.9500 .
C75 C76 1.347(9) .
C75 C78 1.497(7) .
C76 C77 1.393(8) .
C76 H76A 0.9500 .
C77 H77A 0.9500 .
C78 C79 1.385(7) .
C78 C83 1.402(8) .
C79 C80 1.390(7) .
C79 H79A 0.9500 .
C80 C81 1.372(7) .
C80 H80A 0.9500 .
C81 C82 1.394(7) .
C81 C84 1.517(6) .
C82 C83 1.384(7) .
C82 H82A 0.9500 .
C83 H83A 0.9500 .
C85 C86 1.384(7) .
C85 H85A 0.9500 .
C86 C87 1.389(7) .
C86 H86A 0.9500 .
C87 C88 1.356(7) .
C87 C90 1.480(6) .
C88 C89 1.376(7) .
C88 H88A 0.9500 .
C89 H89A 0.9500 .
C90 C91 1.383(7) .
C90 C95 1.397(7) .
C91 C92 1.382(6) .
C91 H91A 0.9500 .
C92 C93 1.375(6) .
C92 H92A 0.9500 .
C93 C94 1.402(6) .
C93 C96 1.483(6) .
C94 C95 1.398(6) .
C94 H94A 0.9500 .
C95 H95A 0.9500 .
