#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:01:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179045 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/07/4300762.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_4300762
loop_
_publ_author_name
'Shengming Liu'
'Christine E. Plecnik'
'Edward A. Meyers'
'Sheldon G. Shore'
_publ_section_title
;
Two Distinct Ln(III)-Cu(I) Cyanide Extended Arrays: Structures and
Synthetic Methodology for Inclusion and Layer Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              282
_journal_page_last               292
_journal_paper_doi               10.1021/ic040113+
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C78 H140 Cu12 La2 N38 O20'
_chemical_formula_weight         2970.58
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.518(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.1120(10)
_cell_length_b                   17.0697(10)
_cell_length_c                   27.5614(10)
_cell_measurement_temperature    150(2)
_cell_volume                     12498.4(10)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.579
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300762
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O11 O 0.29446(14) -1.4449(2) 0.67591(15) 0.0364(10) Uani 1 1 d . . .
C11 C 0.3165(2) -1.4947(4) 0.7051(2) 0.0375(15) Uani 1 1 d . A .
H11 H 0.3488 -1.4814 0.7237 0.045 Uiso 1 1 calc . . .
N11 N 0.29857(19) -1.5651(3) 0.71233(18) 0.0397(12) Uani 1 1 d . . .
C11A C 0.3278(3) -1.6219(5) 0.7449(3) 0.060(2) Uani 1 1 d . A .
H11A H 0.3080 -1.6698 0.7454 0.091 Uiso 1 1 calc . . .
H11B H 0.3366 -1.6003 0.7785 0.091 Uiso 1 1 calc . . .
H11C H 0.3587 -1.6341 0.7330 0.091 Uiso 1 1 calc . . .
C11B C 0.2500(3) -1.5906(4) 0.6848(2) 0.0498(18) Uani 1 1 d . A .
H11D H 0.2429 -1.6435 0.6954 0.075 Uiso 1 1 calc . . .
H11E H 0.2504 -1.5910 0.6493 0.075 Uiso 1 1 calc . . .
H11F H 0.2238 -1.5546 0.6911 0.075 Uiso 1 1 calc . . .
O12 O 0.25217(15) -1.2931(2) 0.65340(15) 0.0400(10) Uani 1 1 d . . .
C12 C 0.2163(2) -1.3281(4) 0.6654(2) 0.0361(14) Uani 1 1 d . A .
H12 H 0.1894 -1.3439 0.6396 0.043 Uiso 1 1 calc . . .
N12 N 0.21298(18) -1.3450(3) 0.71140(18) 0.0367(12) Uani 1 1 d . . .
C12A C 0.1706(3) -1.3894(4) 0.7223(3) 0.058(2) Uani 1 1 d . A .
H12A H 0.1749 -1.3965 0.7582 0.088 Uiso 1 1 calc . . .
H12B H 0.1692 -1.4408 0.7062 0.088 Uiso 1 1 calc . . .
H12C H 0.1393 -1.3609 0.7100 0.088 Uiso 1 1 calc . . .
C12B C 0.2540(3) -1.3276(5) 0.7525(3) 0.059(2) Uani 1 1 d . A .
H12D H 0.2448 -1.3445 0.7835 0.089 Uiso 1 1 calc . . .
H12E H 0.2605 -1.2711 0.7538 0.089 Uiso 1 1 calc . . .
H12F H 0.2843 -1.3555 0.7480 0.089 Uiso 1 1 calc . . .
O13 O 0.27931(16) -1.4159(3) 0.57143(15) 0.0445(11) Uani 1 1 d . . .
C13 C 0.2480(3) -1.4678(5) 0.5656(2) 0.0513(18) Uani 1 1 d . A .
H13 H 0.2156 -1.4540 0.5712 0.062 Uiso 1 1 calc . . .
N13 N 0.25344(19) -1.5405(3) 0.55237(18) 0.0386(12) Uani 1 1 d . . .
C13A C 0.3033(3) -1.5678(6) 0.5466(4) 0.086(3) Uani 1 1 d . A .
H13A H 0.3010 -1.6225 0.5355 0.129 Uiso 1 1 calc . . .
H13B H 0.3270 -1.5639 0.5784 0.129 Uiso 1 1 calc . . .
H13C H 0.3153 -1.5353 0.5220 0.129 Uiso 1 1 calc . . .
C13B C 0.2142(4) -1.5976(5) 0.5442(3) 0.075(3) Uani 1 1 d . A .
H13D H 0.2274 -1.6474 0.5345 0.112 Uiso 1 1 calc . . .
H13E H 0.1869 -1.5796 0.5177 0.112 Uiso 1 1 calc . . .
H13F H 0.2013 -1.6049 0.5747 0.112 Uiso 1 1 calc . . .
O14 O 0.38515(15) -1.4606(2) 0.64141(16) 0.0428(11) Uani 1 1 d . . .
C14 C 0.4179(2) -1.4836(4) 0.6196(2) 0.0411(15) Uani 1 1 d . A .
H14 H 0.4242 -1.4527 0.5928 0.049 Uiso 1 1 calc . . .
N14 N 0.44473(17) -1.5476(3) 0.63065(19) 0.0388(12) Uani 1 1 d . . .
C14A C 0.4832(3) -1.5697(5) 0.6029(3) 0.062(2) Uani 1 1 d . A .
H14A H 0.5000 -1.6179 0.6169 0.093 Uiso 1 1 calc . . .
H14B H 0.5081 -1.5275 0.6050 0.093 Uiso 1 1 calc . . .
H14C H 0.4674 -1.5786 0.5681 0.093 Uiso 1 1 calc . . .
C14B C 0.4386(3) -1.5963(5) 0.6712(3) 0.063(2) Uani 1 1 d . A .
H14D H 0.4624 -1.6400 0.6742 0.094 Uiso 1 1 calc . . .
H14E H 0.4042 -1.6166 0.6654 0.094 Uiso 1 1 calc . . .
H14F H 0.4451 -1.5655 0.7018 0.094 Uiso 1 1 calc . . .
O15 O 0.36577(16) -1.3278(3) 0.72430(15) 0.0439(11) Uani 1 1 d . . .
C15 C 0.3929(2) -1.2835(4) 0.7543(3) 0.0426(16) Uani 1 1 d . A .
H15 H 0.3862 -1.2289 0.7520 0.051 Uiso 1 1 calc . . .
N15 N 0.42984(17) -1.3077(3) 0.78865(17) 0.0306(11) Uani 1 1 d . . .
C15A C 0.4406(3) -1.3920(5) 0.7915(3) 0.070(2) Uani 1 1 d . A .
H15A H 0.4693 -1.4022 0.8185 0.105 Uiso 1 1 calc . . .
H15B H 0.4486 -1.4098 0.7601 0.105 Uiso 1 1 calc . . .
H15C H 0.4110 -1.4203 0.7976 0.105 Uiso 1 1 calc . . .
C15B C 0.4608(2) -1.2578(4) 0.8246(3) 0.056(2) Uani 1 1 d . A .
H15D H 0.4863 -1.2895 0.8462 0.084 Uiso 1 1 calc . . .
H15E H 0.4396 -1.2314 0.8446 0.084 Uiso 1 1 calc . . .
H15F H 0.4774 -1.2185 0.8075 0.084 Uiso 1 1 calc . . .
O16 O 0.35007(18) -1.1904(2) 0.65944(17) 0.0501(12) Uani 1 1 d . . .
C16 C 0.3447(2) -1.1249(4) 0.6403(2) 0.0408(16) Uani 1 1 d . A .
H16 H 0.3674 -1.1100 0.6199 0.049 Uiso 1 1 calc . . .
N16 N 0.31017(19) -1.0746(3) 0.64583(19) 0.0383(12) Uani 1 1 d . . .
C16A C 0.2742(3) -1.0917(5) 0.6762(3) 0.072(2) Uani 1 1 d . A .
H16A H 0.2520 -1.0465 0.6764 0.108 Uiso 1 1 calc . . .
H16B H 0.2920 -1.1029 0.7101 0.108 Uiso 1 1 calc . . .
H16C H 0.2541 -1.1374 0.6628 0.108 Uiso 1 1 calc . . .
C16B C 0.3064(3) -0.9967(4) 0.6229(3) 0.060(2) Uani 1 1 d . A .
H16D H 0.2778 -0.9684 0.6314 0.091 Uiso 1 1 calc . . .
H16E H 0.3013 -1.0023 0.5868 0.091 Uiso 1 1 calc . . .
H16F H 0.3375 -0.9674 0.6350 0.091 Uiso 1 1 calc . . .
O17 O 0.29429(15) -1.2384(3) 0.56516(15) 0.0405(10) Uani 1 1 d . . .
C17 C 0.2537(2) -1.2032(4) 0.5536(2) 0.0364(14) Uani 1 1 d . A .
H17 H 0.2265 -1.2205 0.5679 0.044 Uiso 1 1 calc . . .
N17 N 0.24562(18) -1.1434(3) 0.52263(18) 0.0379(12) Uani 1 1 d . . .
C17A C 0.2864(3) -1.1139(5) 0.4999(3) 0.0552(19) Uani 1 1 d . A .
H17A H 0.2741 -1.0697 0.4781 0.083 Uiso 1 1 calc . . .
H17B H 0.2979 -1.1558 0.4805 0.083 Uiso 1 1 calc . . .
H17C H 0.3144 -1.0965 0.5258 0.083 Uiso 1 1 calc . . .
C17B C 0.1977(2) -1.1037(4) 0.5111(3) 0.0536(19) Uani 1 1 d . A .
H17D H 0.1993 -1.0615 0.4874 0.080 Uiso 1 1 calc . . .
H17E H 0.1899 -1.0815 0.5415 0.080 Uiso 1 1 calc . . .
H17F H 0.1714 -1.1411 0.4967 0.080 Uiso 1 1 calc . . .
O18 O 0.37639(15) -1.3426(3) 0.55689(16) 0.0423(11) Uani 1 1 d . . .
C18 C 0.3973(3) -1.2884(4) 0.5389(3) 0.0465(17) Uani 1 1 d . A .
H18 H 0.3894 -1.2364 0.5471 0.056 Uiso 1 1 calc . . .
N18 N 0.4294(2) -1.2969(4) 0.5094(2) 0.0508(15) Uani 1 1 d . . .
C18A C 0.4429(3) -1.3743(5) 0.4952(3) 0.068(2) Uani 1 1 d . A .
H18A H 0.4670 -1.3698 0.4731 0.102 Uiso 1 1 calc . . .
H18B H 0.4127 -1.4016 0.4780 0.102 Uiso 1 1 calc . . .
H18C H 0.4583 -1.4038 0.5248 0.102 Uiso 1 1 calc . . .
C18B C 0.4521(4) -1.2310(6) 0.4898(3) 0.084(3) Uani 1 1 d . A .
H18D H 0.4749 -1.2497 0.4688 0.126 Uiso 1 1 calc . . .
H18E H 0.4711 -1.1999 0.5171 0.126 Uiso 1 1 calc . . .
H18F H 0.4257 -1.1985 0.4700 0.126 Uiso 1 1 calc . . .
O19 O 0.43077(17) -1.3039(3) 0.64958(19) 0.0596(14) Uani 1 1 d . . .
C19 C 0.4660(3) -1.2729(4) 0.6781(3) 0.0508(18) Uani 1 1 d . A .
H19 H 0.4583 -1.2261 0.6938 0.061 Uiso 1 1 calc . . .
N19 N 0.51205(19) -1.2960(3) 0.6893(2) 0.0496(15) Uani 1 1 d . . .
C19A C 0.5283(3) -1.3665(6) 0.6675(5) 0.111(4) Uani 1 1 d . A .
H19A H 0.5644 -1.3746 0.6801 0.167 Uiso 1 1 calc . . .
H19B H 0.5221 -1.3608 0.6314 0.167 Uiso 1 1 calc . . .
H19C H 0.5095 -1.4116 0.6762 0.167 Uiso 1 1 calc . . .
C19B C 0.5506(3) -1.2564(5) 0.7252(3) 0.062(2) Uani 1 1 d . A .
H19D H 0.5825 -1.2848 0.7285 0.093 Uiso 1 1 calc . . .
H19E H 0.5404 -1.2549 0.7574 0.093 Uiso 1 1 calc . . .
H19F H 0.5549 -1.2028 0.7140 0.093 Uiso 1 1 calc . . .
O21 O 0.12348(15) 0.3695(3) 0.44009(16) 0.0418(10) Uani 1 1 d . . .
C21 C 0.1063(3) 0.3154(4) 0.4609(3) 0.0478(17) Uani 1 1 d . A .
H21 H 0.1184 0.2642 0.4563 0.057 Uiso 1 1 calc . . .
N21 N 0.0725(2) 0.3220(4) 0.4890(2) 0.0554(16) Uani 1 1 d . . .
C21A C 0.0538(4) 0.2546(6) 0.5121(3) 0.088(3) Uani 1 1 d . A .
H21A H 0.0288 0.2719 0.5309 0.132 Uiso 1 1 calc . . .
H21B H 0.0818 0.2290 0.5344 0.132 Uiso 1 1 calc . . .
H21C H 0.0383 0.2175 0.4864 0.132 Uiso 1 1 calc . . .
C21B C 0.0531(4) 0.3980(6) 0.4987(4) 0.090(3) Uani 1 1 d . A .
H21D H 0.0284 0.3920 0.5200 0.135 Uiso 1 1 calc . . .
H21E H 0.0369 0.4223 0.4673 0.135 Uiso 1 1 calc . . .
H21F H 0.0809 0.4313 0.5152 0.135 Uiso 1 1 calc . . .
O22 O 0.08029(16) 0.2958(3) 0.35285(17) 0.0509(12) Uani 1 1 d . . .
C22 C 0.0360(2) 0.3112(4) 0.3332(3) 0.0441(16) Uani 1 1 d . A .
H22 H 0.0305 0.3552 0.3117 0.053 Uiso 1 1 calc . . .
N22 N -0.00330(18) 0.2724(3) 0.3397(2) 0.0433(13) Uani 1 1 d . . .
C22A C 0.0025(3) 0.2054(5) 0.3738(4) 0.093(3) Uani 1 1 d . A .
H22A H -0.0307 0.1837 0.3750 0.139 Uiso 1 1 calc . . .
H22B H 0.0190 0.2227 0.4070 0.139 Uiso 1 1 calc . . .
H22C H 0.0231 0.1651 0.3621 0.139 Uiso 1 1 calc . . .
C22B C -0.0539(3) 0.2925(5) 0.3167(3) 0.072(2) Uani 1 1 d . A .
H22D H -0.0774 0.2567 0.3282 0.108 Uiso 1 1 calc . . .
H22E H -0.0580 0.2881 0.2807 0.108 Uiso 1 1 calc . . .
H22F H -0.0610 0.3464 0.3254 0.108 Uiso 1 1 calc . . .
O23 O 0.10612(16) 0.4738(3) 0.34992(17) 0.0450(11) Uani 1 1 d . . .
C23 C 0.0776(3) 0.5032(4) 0.3748(3) 0.0516(18) Uani 1 1 d . A .
H23 H 0.0693 0.4718 0.4005 0.062 Uiso 1 1 calc . . .
N23 N 0.05795(19) 0.5733(3) 0.3692(2) 0.0459(14) Uani 1 1 d . . .
C23A C 0.0677(3) 0.6220(4) 0.3305(3) 0.063(2) Uani 1 1 d . A .
H23A H 0.0505 0.6723 0.3314 0.095 Uiso 1 1 calc . . .
H23B H 0.0553 0.5964 0.2985 0.095 Uiso 1 1 calc . . .
H23C H 0.1040 0.6309 0.3347 0.095 Uiso 1 1 calc . . .
C23B C 0.0244(3) 0.6026(5) 0.4008(3) 0.071(2) Uani 1 1 d . A .
H23D H 0.0142 0.6563 0.3911 0.106 Uiso 1 1 calc . . .
H23E H 0.0421 0.6019 0.4354 0.106 Uiso 1 1 calc . . .
H23F H -0.0055 0.5691 0.3969 0.106 Uiso 1 1 calc . . .
O24 O 0.13096(16) 0.3515(2) 0.27390(15) 0.0415(10) Uani 1 1 d . . .
C24 C 0.1098(2) 0.3543(3) 0.2301(2) 0.0364(14) Uani 1 1 d . A .
H24 H 0.1158 0.3994 0.2119 0.044 Uiso 1 1 calc . . .
N24 N 0.07952(18) 0.3004(3) 0.20608(19) 0.0365(12) Uani 1 1 d . . .
C24A C 0.0552(2) 0.3111(4) 0.1546(3) 0.0539(19) Uani 1 1 d . A .
H24A H 0.0346 0.2650 0.1431 0.081 Uiso 1 1 calc . . .
H24B H 0.0808 0.3179 0.1344 0.081 Uiso 1 1 calc . . .
H24C H 0.0336 0.3577 0.1515 0.081 Uiso 1 1 calc . . .
C24B C 0.0686(3) 0.2296(5) 0.2296(3) 0.070(2) Uani 1 1 d . A .
H24D H 0.0459 0.1971 0.2057 0.105 Uiso 1 1 calc . . .
H24E H 0.0524 0.2424 0.2574 0.105 Uiso 1 1 calc . . .
H24F H 0.0999 0.2010 0.2419 0.105 Uiso 1 1 calc . . .
O25 O 0.20431(15) 0.4726(2) 0.31980(15) 0.0376(10) Uani 1 1 d . . .
C25 C 0.1816(2) 0.5236(4) 0.2922(2) 0.0352(14) Uani 1 1 d . A .
H25 H 0.1486 0.5120 0.2746 0.042 Uiso 1 1 calc . . .
N25 N 0.20060(18) 0.5935(3) 0.28582(18) 0.0356(12) Uani 1 1 d . . .
C25A C 0.1714(3) 0.6535(4) 0.2544(3) 0.0505(18) Uani 1 1 d . A .
H25A H 0.1920 0.7007 0.2546 0.076 Uiso 1 1 calc . . .
H25B H 0.1412 0.6661 0.2672 0.076 Uiso 1 1 calc . . .
H25C H 0.1617 0.6336 0.2205 0.076 Uiso 1 1 calc . . .
C25B C 0.2504(2) 0.6167(4) 0.3125(2) 0.0453(16) Uani 1 1 d . A .
H25D H 0.2577 0.6701 0.3029 0.068 Uiso 1 1 calc . . .
H25E H 0.2756 0.5807 0.3043 0.068 Uiso 1 1 calc . . .
H25F H 0.2513 0.6150 0.3482 0.068 Uiso 1 1 calc . . .
O26 O 0.25299(15) 0.3284(3) 0.34979(17) 0.0489(12) Uani 1 1 d . . .
C26 C 0.2875(2) 0.3531(4) 0.3303(2) 0.0408(15) Uani 1 1 d . A .
H26 H 0.3164 0.3740 0.3517 0.049 Uiso 1 1 calc . . .
N26 N 0.28761(18) 0.3528(3) 0.28307(19) 0.0396(12) Uani 1 1 d . . .
C26A C 0.3291(3) 0.3878(5) 0.2643(3) 0.073(2) Uani 1 1 d . A .
H26A H 0.3227 0.3829 0.2281 0.110 Uiso 1 1 calc . . .
H26B H 0.3605 0.3607 0.2786 0.110 Uiso 1 1 calc . . .
H26C H 0.3321 0.4433 0.2735 0.110 Uiso 1 1 calc . . .
C26B C 0.2455(3) 0.3234(6) 0.2476(3) 0.080(3) Uani 1 1 d . A .
H26D H 0.2525 0.3284 0.2142 0.121 Uiso 1 1 calc . . .
H26E H 0.2153 0.3537 0.2499 0.121 Uiso 1 1 calc . . .
H26F H 0.2401 0.2682 0.2546 0.121 Uiso 1 1 calc . . .
O27 O 0.21417(18) 0.4527(3) 0.42398(16) 0.0544(13) Uani 1 1 d . . .
C27 C 0.2489(3) 0.5009(4) 0.4304(2) 0.0463(17) Uani 1 1 d . A .
H27 H 0.2808 0.4834 0.4254 0.056 Uiso 1 1 calc . . .
N27 N 0.24538(19) 0.5740(3) 0.44333(18) 0.0365(12) Uani 1 1 d . . .
C27A C 0.1970(3) 0.6066(6) 0.4486(4) 0.083(3) Uani 1 1 d . A .
H27A H 0.2013 0.6617 0.4585 0.125 Uiso 1 1 calc . . .
H27B H 0.1840 0.5772 0.4739 0.125 Uiso 1 1 calc . . .
H27C H 0.1731 0.6027 0.4169 0.125 Uiso 1 1 calc . . .
C27B C 0.2876(3) 0.6272(5) 0.4523(3) 0.071(2) Uani 1 1 d . A .
H27D H 0.2765 0.6787 0.4617 0.106 Uiso 1 1 calc . . .
H27E H 0.3014 0.6323 0.4222 0.106 Uiso 1 1 calc . . .
H27F H 0.3137 0.6067 0.4792 0.106 Uiso 1 1 calc . . .
O28 O 0.20875(17) 0.2724(3) 0.43572(17) 0.0505(12) Uani 1 1 d . . .
C28 C 0.2495(2) 0.2372(4) 0.4448(2) 0.0448(16) Uani 1 1 d . A .
H28 H 0.2764 0.2574 0.4312 0.054 Uiso 1 1 calc . . .
N28 N 0.25762(19) 0.1742(3) 0.4719(2) 0.0430(13) Uani 1 1 d . . .
C28A C 0.2180(3) 0.1393(5) 0.4941(3) 0.076(3) Uani 1 1 d . A .
H28A H 0.2310 0.0922 0.5127 0.114 Uiso 1 1 calc . . .
H28B H 0.1893 0.1252 0.4680 0.114 Uiso 1 1 calc . . .
H28C H 0.2072 0.1772 0.5166 0.114 Uiso 1 1 calc . . .
C28B C 0.3062(3) 0.1344(4) 0.4825(3) 0.062(2) Uani 1 1 d . A .
H28D H 0.3041 0.0886 0.5035 0.092 Uiso 1 1 calc . . .
H28E H 0.3320 0.1704 0.4999 0.092 Uiso 1 1 calc . . .
H28F H 0.3152 0.1175 0.4514 0.092 Uiso 1 1 calc . . .
O29 O 0.1708(2) 0.2155(3) 0.3385(2) 0.0619(14) Uani 1 1 d . . .
C29 C 0.1580(3) 0.1529(5) 0.3505(3) 0.072(2) Uani 1 1 d . A .
H29 H 0.1287 0.1515 0.3645 0.086 Uiso 1 1 calc . . .
N29 N 0.1804(3) 0.0859(3) 0.3464(2) 0.0634(18) Uani 1 1 d . . .
C29A C 0.1595(7) 0.0138(6) 0.3571(6) 0.181(8) Uani 1 1 d . A .
H29A H 0.1804 -0.0293 0.3492 0.272 Uiso 1 1 calc . . .
H29B H 0.1254 0.0088 0.3371 0.272 Uiso 1 1 calc . . .
H29C H 0.1580 0.0119 0.3923 0.272 Uiso 1 1 calc . . .
C29B C 0.2258(6) 0.0781(10) 0.3311(7) 0.184(8) Uani 1 1 d . A .
H29D H 0.2345 0.0224 0.3302 0.276 Uiso 1 1 calc . . .
H29E H 0.2522 0.1057 0.3542 0.276 Uiso 1 1 calc . . .
H29F H 0.2228 0.1005 0.2979 0.276 Uiso 1 1 calc . . .
La1 La 0.33540(2) -1.33095(5) 0.63273(3) 0.02377(15) Uani 0.879(2) 1 d P A 1
La2 La 0.16668(4) 0.36005(6) 0.36356(4) 0.0248(2) Uani 0.879(2) 1 d P A 1
Cu1 Cu 0.19521(9) -0.79798(13) 0.62084(9) 0.0472(5) Uani 0.879(2) 1 d P . 1
Cu2 Cu 0.37714(7) -0.78738(11) 0.61144(8) 0.0421(4) Uani 0.879(2) 1 d P A 1
Cu3 Cu 0.45309(4) -1.02291(5) 0.70650(3) 0.0432(3) Uani 0.879(2) 1 d P . 1
Cu4 Cu 0.39503(4) -0.65354(8) 0.45865(4) 0.0439(3) Uani 0.879(2) 1 d P A 1
Cu5 Cu 0.39786(5) -0.89967(7) 0.36277(4) 0.0451(3) Uani 0.879(2) 1 d P . 1
Cu6 Cu 0.38132(5) -0.41493(8) 0.35398(4) 0.0473(3) Uani 0.879(2) 1 d P A 1
Cu7 Cu 0.31018(4) -0.15256(8) 0.37442(4) 0.0479(3) Uani 0.879(2) 1 d P A 1
Cu8 Cu 0.12857(12) -0.19638(16) 0.37812(12) 0.0428(5) Uani 0.879(2) 1 d P A 1
Cu9 Cu 0.01324(5) -0.02144(7) 0.26958(5) 0.0362(3) Uani 0.879(2) 1 d P . 1
Cu10 Cu 0.11188(7) -0.30422(12) 0.54185(7) 0.0377(4) Uani 0.879(2) 1 d P A 1
Cu11 Cu 0.10326(9) -0.54953(13) 0.63472(10) 0.0443(4) Uani 0.879(2) 1 d P A 1
Cu12 Cu 0.12033(7) -0.05944(12) 0.64026(6) 0.0354(4) Uani 0.879(2) 1 d P A 1
LaA La 0.3347(3) -1.3521(4) 0.6362(3) 0.042(2) Uiso 0.121(2) 1 d P A 2
LaB La 0.1641(3) 0.3452(5) 0.3664(3) 0.031(2) Uiso 0.121(2) 1 d P A 2
CuA Cu 0.1906(8) -0.8153(10) 0.6225(8) 0.053(5) Uiso 0.121(2) 1 d P . 2
CuB Cu 0.3723(7) -0.7984(11) 0.6213(7) 0.059(6) Uiso 0.121(2) 1 d P A 2
CuC Cu 0.4839(4) -0.9823(6) 0.7272(4) 0.081(3) Uiso 0.121(2) 1 d P . 2
CuD Cu 0.3873(4) -0.6912(8) 0.4558(4) 0.077(4) Uiso 0.121(2) 1 d P A 2
CuE Cu 0.3824(4) -0.9338(8) 0.3586(4) 0.070(3) Uiso 0.121(2) 1 d P . 2
CuF Cu 0.3962(5) -0.4435(8) 0.3629(5) 0.077(4) Uiso 0.121(2) 1 d P A 2
CuG Cu 0.3101(4) -0.1935(8) 0.3783(4) 0.078(4) Uiso 0.121(2) 1 d P A 2
CuH Cu 0.1243(11) -0.2046(16) 0.3849(10) 0.058(8) Uiso 0.121(2) 1 d P A 2
CuI Cu 0.0223(10) -0.0135(17) 0.2789(10) 0.163(11) Uiso 0.121(2) 1 d P . 2
CuJ Cu 0.1099(11) -0.3156(17) 0.5439(11) 0.115(10) Uiso 0.121(2) 1 d P A 2
CuK Cu 0.1099(8) -0.5638(11) 0.6424(8) 0.051(5) Uiso 0.121(2) 1 d P A 2
CuL Cu 0.1130(8) -0.0752(12) 0.6411(9) 0.081(8) Uiso 0.121(2) 1 d P A 2
C1A C 0.3086(2) -0.7769(4) 0.6192(3) 0.0468(17) Uani 1 1 d . . .
N1A N 0.2659(3) -0.7828(4) 0.6208(3) 0.0665(18) Uani 1 1 d . . .
C1B C 0.1338(2) -0.6478(4) 0.6276(2) 0.0360(14) Uani 1 1 d . . .
N1B N 0.1550(2) -0.7064(4) 0.6243(2) 0.0563(16) Uani 1 1 d . . .
C1C C 0.4129(2) -0.8685(4) 0.6507(3) 0.0451(17) Uani 1 1 d . . .
N1C N 0.4285(2) -0.9246(4) 0.6723(2) 0.0612(17) Uani 1 1 d . . .
C1D C 0.3983(3) -0.6940(4) 0.5227(3) 0.0484(17) Uani 1 1 d . . .
N1D N 0.3946(2) -0.7256(4) 0.5594(3) 0.0621(17) Uani 1 1 d . A .
C1E C 0.5111(3) -1.0645(4) 0.6870(3) 0.0502(18) Uani 1 1 d . . .
N1E N 0.5480(3) -1.0799(3) 0.6727(2) 0.0607(17) Uani 1 1 d . . .
N1F N 0.3897(3) -0.7996(5) 0.3919(3) 0.082(2) Uani 1 1 d . . .
C1F C 0.3894(3) -0.7417(4) 0.4130(3) 0.053(2) Uani 1 1 d . A .
C1G C 0.3915(3) -0.5585(4) 0.4250(3) 0.0451(16) Uani 1 1 d . . .
N1G N 0.3871(2) -0.5029(4) 0.3995(3) 0.0631(18) Uani 1 1 d . A .
N1H N 0.4015(3) -0.4373(4) 0.2920(3) 0.0672(18) Uani 1 1 d . . .
C1H C 0.4194(3) -0.4493(4) 0.2570(3) 0.0487(17) Uani 1 1 d . . .
C1I C 0.3456(2) -0.2485(4) 0.3726(3) 0.0403(16) Uani 1 1 d . . .
N1I N 0.3609(2) -0.3110(5) 0.3680(2) 0.068(2) Uani 1 1 d . A .
N1J N 0.3399(3) -0.0526(5) 0.3707(2) 0.0706(19) Uani 1 1 d . . .
C1J C 0.3606(3) 0.0080(4) 0.3672(3) 0.0459(17) Uani 1 1 d . . .
N1K N 0.1994(3) -0.1880(4) 0.3764(2) 0.0644(18) Uani 1 1 d . . .
C1K C 0.2416(2) -0.1740(4) 0.3765(2) 0.0407(15) Uani 1 1 d . A .
C1L C 0.0780(2) -0.1526(4) 0.3291(3) 0.0419(16) Uani 1 1 d . . .
N1L N 0.0486(2) -0.1145(4) 0.3022(2) 0.0567(16) Uani 1 1 d . A .
C1M C 0.1104(2) -0.2682(4) 0.4773(2) 0.0405(15) Uani 1 1 d . . .
N1M N 0.1144(2) -0.2428(4) 0.4396(2) 0.0561(16) Uani 1 1 d . A .
C1N C 0.1058(3) -0.4033(4) 0.5700(2) 0.0462(17) Uani 1 1 d . . .
N1N N 0.1049(2) -0.4613(4) 0.5914(2) 0.0596(16) Uani 1 1 d . A .
C1O C 0.1251(2) -0.1605(4) 0.6125(2) 0.0368(14) Uani 1 1 d . . .
N1O N 0.1246(2) -0.2181(3) 0.59023(19) 0.0416(13) Uani 1 1 d . A .
C1P C 0.0390(2) -0.0191(4) 0.7015(2) 0.0396(15) Uani 1 1 d . . .
N1P N 0.0710(2) -0.0391(3) 0.6823(2) 0.0450(13) Uani 1 1 d . . .
C1Q C 0.1527(2) 0.0345(3) 0.6286(2) 0.0347(14) Uani 1 1 d . . .
N1Q N 0.1692(2) 0.0954(4) 0.6229(2) 0.0660(18) Uani 1 1 d . . .
N1R N 0.0693(2) -0.5267(3) 0.6887(2) 0.0577(16) Uani 1 1 d . . .
C1R C 0.0460(2) -0.5096(4) 0.7185(2) 0.0414(16) Uani 1 1 d . . .
N1 N 0.4573(2) -0.9688(3) 0.5423(2) 0.0472(14) Uani 1 1 d . . .
O1 O 0.4026(2) -1.0695(4) 0.5429(2) 0.090(2) Uani 1 1 d . . .
C1 C 0.4407(3) -1.0321(5) 0.5608(3) 0.072(2) Uani 1 1 d . . .
H1 H 0.4602 -1.0511 0.5911 0.086 Uiso 1 1 calc . . .
C1AA C 0.4318(3) -0.9314(6) 0.4982(3) 0.076(3) Uani 1 1 d . . .
H1A1 H 0.4510 -0.8855 0.4915 0.113 Uiso 1 1 calc . . .
H1A2 H 0.3982 -0.9149 0.5024 0.113 Uiso 1 1 calc . . .
H1A3 H 0.4284 -0.9682 0.4704 0.113 Uiso 1 1 calc . . .
C1AB C 0.5022(3) -0.9285(5) 0.5693(3) 0.073(2) Uani 1 1 d . . .
H1B1 H 0.5096 -0.8833 0.5500 0.109 Uiso 1 1 calc . . .
H1B2 H 0.5308 -0.9646 0.5746 0.109 Uiso 1 1 calc . . .
H1B3 H 0.4961 -0.9105 0.6014 0.109 Uiso 1 1 calc . . .
N2 N 0.0571(2) -1.0164(4) 0.4649(3) 0.0582(16) Uani 1 1 d . . .
O2 O 0.0952(3) -0.9020(4) 0.4501(3) 0.106(3) Uani 1 1 d . . .
C2 C 0.0899(4) -0.9534(9) 0.4804(4) 0.105(4) Uani 1 1 d . . .
H2 H 0.1078 -0.9503 0.5137 0.126 Uiso 1 1 calc . . .
C2AA C 0.0573(4) -1.0717(7) 0.5030(4) 0.116(4) Uani 1 1 d . . .
H2A1 H 0.0808 -1.0547 0.5329 0.174 Uiso 1 1 calc . . .
H2A2 H 0.0679 -1.1228 0.4925 0.174 Uiso 1 1 calc . . .
H2A3 H 0.0234 -1.0760 0.5100 0.174 Uiso 1 1 calc . . .
C2AB C 0.0285(5) -1.0245(11) 0.4210(4) 0.187(9) Uani 1 1 d . . .
H2A4 H 0.0094 -1.0734 0.4198 0.280 Uiso 1 1 calc . . .
H2A5 H 0.0495 -1.0257 0.3959 0.280 Uiso 1 1 calc . . .
H2A6 H 0.0050 -0.9802 0.4144 0.280 Uiso 1 1 calc . . .
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
O11 C11 1.238(7) . ?
O11 LaA 2.319(8) . ?
O11 La1 2.639(4) . ?
C11 N11 1.327(8) . ?
N11 C11A 1.445(8) . ?
N11 C11B 1.450(8) . ?
O12 C12 1.240(7) . ?
O12 La1 2.519(4) . ?
O12 LaA 2.583(8) . ?
C12 N12 1.321(7) . ?
N12 C12B 1.451(8) . ?
N12 C12A 1.457(8) . ?
O13 C13 1.216(8) . ?
O13 LaA 2.358(8) . ?
O13 La1 2.499(4) . ?
C13 N13 1.310(9) . ?
N13 C13B 1.427(9) . ?
N13 C13A 1.469(10) . ?
O14 C14 1.231(7) . ?
O14 LaA 2.290(8) . ?
O14 La1 2.578(4) . ?
C14 N14 1.315(8) . ?
N14 C14B 1.429(9) . ?
N14 C14A 1.462(8) . ?
O15 C15 1.247(7) . ?
O15 LaA 2.441(9) . ?
O15 La1 2.494(4) . ?
C15 N15 1.299(8) . ?
N15 C15B 1.442(8) . ?
N15 C15A 1.467(9) . ?
O16 C16 1.234(8) . ?
O16 La1 2.517(4) . ?
O16 LaA 2.845(8) . ?
C16 N16 1.301(8) . ?
N16 C16A 1.436(9) . ?
N16 C16B 1.467(8) . ?
O17 C17 1.238(7) . ?
O17 La1 2.526(4) . ?
O17 LaA 2.819(8) . ?
C17 N17 1.320(8) . ?
N17 C17B 1.443(8) . ?
N17 C17A 1.464(8) . ?
O18 C18 1.240(8) . ?
O18 La1 2.564(4) . ?
O18 LaA 2.658(9) . ?
C18 N18 1.313(8) . ?
N18 C18B 1.437(10) . ?
N18 C18A 1.445(10) . ?
O19 C19 1.230(8) . ?
O19 La1 2.576(4) . ?
O19 LaA 2.685(8) . ?
C19 N19 1.286(8) . ?
N19 C19B 1.454(9) . ?
N19 C19A 1.453(10) . ?
O21 C21 1.227(8) . ?
O21 LaB 2.532(10) . ?
O21 La2 2.614(4) . ?
C21 N21 1.318(8) . ?
N21 C21B 1.445(12) . ?
N21 C21A 1.453(10) . ?
O22 C22 1.243(7) . ?
O22 LaB 2.383(10) . ?
O22 La2 2.549(4) . ?
C22 N22 1.298(8) . ?
N22 C22B 1.434(9) . ?
N22 C22A 1.467(10) . ?
O23 C23 1.238(8) . ?
O23 La2 2.522(4) . ?
O23 LaB 2.685(10) . ?
C23 N23 1.306(8) . ?
N23 C23A 1.419(10) . ?
N23 C23B 1.466(9) . ?
O24 C24 1.230(7) . ?
O24 La2 2.472(4) . ?
O24 LaB 2.530(10) . ?
C24 N24 1.319(8) . ?
N24 C24B 1.430(9) . ?
N24 C24A 1.452(8) . ?
O25 C25 1.236(7) . ?
O25 La2 2.584(4) . ?
O25 LaB 2.850(9) . ?
C25 N25 1.326(7) . ?
N25 C25B 1.457(8) . ?
N25 C25A 1.465(8) . ?
O26 C26 1.242(7) . ?
O26 La2 2.503(4) . ?
O26 LaB 2.556(10) . ?
C26 N26 1.302(8) . ?
N26 C26B 1.436(9) . ?
N26 C26A 1.457(9) . ?
O27 C27 1.236(8) . ?
O27 La2 2.465(4) . ?
O27 LaB 2.622(10) . ?
C27 N27 1.307(8) . ?
N27 C27B 1.444(9) . ?
N27 C27A 1.459(9) . ?
O28 C28 1.238(7) . ?
O28 LaB 2.395(10) . ?
O28 La2 2.566(4) . ?
C28 N28 1.304(8) . ?
N28 C28B 1.460(8) . ?
N28 C28A 1.465(9) . ?
O29 C29 1.191(9) . ?
O29 LaB 2.362(10) . ?
O29 La2 2.570(5) . ?
C29 N29 1.311(10) . ?
N29 C29B 1.385(13) . ?
N29 C29A 1.410(12) . ?
Cu1 N1B 1.919(7) . ?
Cu1 N1A 1.934(8) . ?
Cu1 N1Q 1.957(8) 1_545 ?
Cu2 C1C 1.901(7) . ?
Cu2 N1D 1.914(7) . ?
Cu2 C1A 1.920(7) . ?
Cu3 C1H 1.872(7) 4_546 ?
Cu3 C1E 1.898(8) . ?
Cu3 N1C 1.974(7) . ?
Cu4 C1G 1.861(8) . ?
Cu4 C1D 1.882(7) . ?
Cu4 C1F 1.948(7) . ?
Cu5 C1J 1.889(7) 1_545 ?
Cu5 N1F 1.918(9) . ?
Cu5 N1E 1.950(7) 3_636 ?
Cu6 N1I 1.921(8) . ?
Cu6 N1H 1.933(7) . ?
Cu6 N1G 1.942(8) . ?
Cu7 N1J 1.899(8) . ?
Cu7 C1I 1.904(7) . ?
Cu7 C1K 1.906(7) . ?
Cu8 C1L 1.876(8) . ?
Cu8 N1K 1.936(8) . ?
Cu8 N1M 1.975(7) . ?
Cu9 C1R 1.884(7) 4 ?
Cu9 C1P 1.890(7) 3_556 ?
Cu9 N1L 1.976(6) . ?
Cu10 C1M 1.875(7) . ?
Cu10 C1N 1.881(7) . ?
Cu10 N1O 1.968(6) . ?
Cu11 C1B 1.898(7) . ?
Cu11 N1N 1.927(7) . ?
Cu11 N1R 1.940(7) . ?
Cu12 C1Q 1.888(6) . ?
Cu12 C1O 1.902(7) . ?
Cu12 N1P 1.967(6) . ?
CuA N1Q 1.632(18) 1_545 ?
CuA N1B 2.10(2) . ?
CuA N1A 2.13(2) . ?
CuB C1C 1.72(2) . ?
CuB C1A 1.76(2) . ?
CuB N1D 2.286(17) . ?
CuC C1E 2.016(13) . ?
CuC N1C 2.146(12) . ?
CuC C1H 2.380(13) 4_546 ?
CuD C1F 1.470(14) . ?
CuD C1D 1.810(14) . ?
CuD C1G 2.430(16) . ?
CuE C1J 1.204(15) 1_545 ?
CuE N1E 2.237(14) 3_636 ?
CuE N1J 2.388(17) 1_545 ?
CuE N1F 2.461(16) . ?
CuF N1G 1.485(15) . ?
CuF N1H 1.990(15) . ?
CuF N1I 2.470(16) . ?
CuG C1I 1.377(14) . ?
CuG C1K 1.876(13) . ?
CuG N1I 2.482(16) . ?
CuH N1M 1.71(3) . ?
CuH C1L 1.99(3) . ?
CuH N1K 2.12(3) . ?
CuI N1L 1.93(3) . ?
CuI C1P 1.93(3) 3_556 ?
CuI C1R 1.94(3) 4 ?
CuJ C1N 1.67(3) . ?
CuJ C1M 2.01(3) . ?
CuJ N1O 2.09(3) . ?
CuK C1B 1.66(2) . ?
CuK N1R 1.95(2) . ?
CuK N1N 2.231(19) . ?
CuL C1O 1.72(2) . ?
CuL N1P 1.87(2) . ?
CuL C1Q 2.22(2) . ?
C1A N1A 1.173(8) . ?
C1B N1B 1.166(8) . ?
C1C N1C 1.161(8) . ?
C1D N1D 1.168(8) . ?
C1E N1E 1.177(9) . ?
N1E Cu5 1.950(7) 3_636 ?
N1E CuE 2.237(14) 3_636 ?
N1F C1F 1.149(9) . ?
C1G N1G 1.174(9) . ?
N1H C1H 1.182(9) . ?
C1H Cu3 1.872(7) 4_545 ?
C1H CuC 2.380(13) 4_545 ?
C1I N1I 1.161(9) . ?
N1J C1J 1.190(9) . ?
N1J CuE 2.388(17) 1_565 ?
C1J CuE 1.204(15) 1_565 ?
C1J Cu5 1.889(7) 1_565 ?
N1K C1K 1.169(8) . ?
C1L N1L 1.173(8) . ?
C1M N1M 1.153(8) . ?
C1N N1N 1.156(8) . ?
C1O N1O 1.158(8) . ?
C1P N1P 1.154(7) . ?
C1P Cu9 1.890(7) 3_556 ?
C1P CuI 1.93(3) 3_556 ?
C1Q N1Q 1.153(8) . ?
N1Q CuA 1.632(18) 1_565 ?
N1Q Cu1 1.957(8) 1_565 ?
N1R C1R 1.168(8) . ?
C1R Cu9 1.884(7) 4_556 ?
C1R CuI 1.94(3) 4_556 ?
N1 C1 1.312(10) . ?
N1 C1AA 1.423(10) . ?
N1 C1AB 1.466(9) . ?
O1 C1 1.231(9) . ?
N2 C2AB 1.308(12) . ?
N2 C2 1.406(14) . ?
N2 C2AA 1.411(11) . ?
O2 C2 1.239(14) . ?
