
\documentclass[a4paper,10pt]{article}
% \usepackage[top=2cm,bottom=2cm,left=2cm,right=2cm]{geometry}

\title{Structure Report}
\author{TDL}
\date{\today}

\begin{document}
\maketitle

\section{
diaquatetranitrato[5-(pyridinium-4-yl)-10,15,20-tri-4-
pyridylporphyrin]lanthanum(III) 1,2-dichlorobenzene trisolvate
}


\begin{tabular}{ll}
Formula: & C58 H43 Cl6 La N12 O14 \\
\( M_r \) = & 1483.65 \\
\multicolumn{2}{l}{Cell: } \\
monoclinic & P 21/c \\
a = 17.1527(3) & \( \alpha \) = 90.00 \\
b = 28.5415(6) & \( \beta \) = 112.9840(10) \\
c = 13.5331(2) & \( \gamma \) = 90.00 \\
V = 6099.34(19) & Z = 4 \\
Radiation: & MoK\(\alpha\) \\
\( \mu \) = & 1.040 \\
T = & 110(2) \\
Crystal size: & 0.25 x 0.20 x 0.10 \\
\end{tabular}

\subsection{Data collection}
\begin{tabular}{ll}
Device type: & Nonius KappaCCD area-detector \\
Absorption correction: & multi-scan / (Blessing, 1995) \\
\( T_{min} \) = 0.7979 & \( T_{max} \) = 0.9113 \\
Measured reflections: & 36533 \\
Independent reflections: & 10767 \\
Reflections with I\(>\)2\(\sigma\)(I) : & 6137 \\
\( R_{int} \) = & 0.0910 \\
\end{tabular}

\subsection{Refinement}
\begin{tabular}{ll}
% for the reflections (_reflns_number_gt / _reflns_threshold_expression).
\( R_1 \) = & 0.0625 \\
% for all reflections included in the refinement.
\( wR_2 \) = & 0.1478 \\
% for all reflections.
S = & 0.942 \\
Reflections: & 10767 \\
Parameters: & 748 \\
Restraints: & 0 \\
H treatment: & mixed \\
\(\Delta\rho_{max} \) = 0.833 & \(\Delta\rho_{min} \) = -0.772 \\
\end{tabular}

\subsection{Geometry}

\begin{table}
\caption{Atoms}
\begin{tabular}{llllllllllll}
\hline
NO. & atom & x & y & z & \( U_{iso} or U_{eq} \) & ADP type & calc. flag & refinement type & occ. & disorder assembly & disorder group \\
\hline
1 & La1 & 0.96484(2) & 0.756793(13) & 0.32933(3) & 0.02382(13) & Uani & d & . & 1 & . & . \\
2 & C1 & 0.6931(4) & 0.9992(2) & -0.2023(5) & 0.0315(17) & Uani & d & . & 1 & . & . \\
3 & C2 & 0.7806(4) & 0.9892(2) & -0.1356(5) & 0.0302(16) & Uani & d & . & 1 & . & . \\
4 & H2 & 0.8282 & 1.0083 & -0.1266 & 0.036 & Uiso & calc & R & 1 & . & . \\
5 & C3 & 0.7811(4) & 0.9475(2) & -0.0887(5) & 0.0318(16) & Uani & d & . & 1 & . & . \\
6 & H3 & 0.8294 & 0.9311 & -0.0412 & 0.038 & Uiso & calc & R & 1 & . & . \\
7 & C4 & 0.6927(4) & 0.9325(2) & -0.1251(5) & 0.0263(15) & Uani & d & . & 1 & . & . \\
8 & C5 & 0.6669(4) & 0.8901(2) & -0.0909(5) & 0.0304(16) & Uani & d & . & 1 & . & . \\
9 & C6 & 0.5843(4) & 0.8735(2) & -0.1270(5) & 0.0274(15) & Uani & d & . & 1 & . & . \\
10 & C7 & 0.5562(4) & 0.8323(2) & -0.0911(5) & 0.0290(16) & Uani & d & . & 1 & . & . \\
11 & H7 & 0.5913 & 0.8105 & -0.0400 & 0.035 & Uiso & calc & R & 1 & . & . \\
12 & C8 & 0.4699(4) & 0.8295(2) & -0.1427(5) & 0.0311(16) & Uani & d & . & 1 & . & . \\
13 & H8 & 0.4349 & 0.8052 & -0.1349 & 0.037 & Uiso & calc & R & 1 & . & . \\
14 & C9 & 0.4420(4) & 0.8699(2) & -0.2109(5) & 0.0269(16) & Uani & d & . & 1 & . & . \\
15 & C10 & 0.3577(4) & 0.8822(2) & -0.2744(5) & 0.0263(15) & Uani & d & . & 1 & . & . \\
16 & C11 & 0.3310(4) & 0.9235(2) & -0.3345(5) & 0.0298(16) & Uani & d & . & 1 & . & . \\
17 & C12 & 0.2440(4) & 0.9352(2) & -0.3940(5) & 0.0332(17) & Uani & d & . & 1 & . & . \\
18 & H12 & 0.1959 & 0.9171 & -0.3997 & 0.040 & Uiso & calc & R & 1 & . & . \\
19 & C13 & 0.2437(4) & 0.9773(2) & -0.4408(5) & 0.0358(18) & Uani & d & . & 1 & . & . \\
20 & H13 & 0.1954 & 0.9947 & -0.4847 & 0.043 & Uiso & calc & R & 1 & . & . \\
21 & C14 & 0.3310(4) & 0.9905(2) & -0.4107(5) & 0.0305(16) & Uani & d & . & 1 & . & . \\
22 & C15 & 0.3563(4) & 1.0312(2) & -0.4475(5) & 0.0278(16) & Uani & d & . & 1 & . & . \\
23 & C16 & 0.4414(4) & 1.0450(2) & -0.4221(5) & 0.0283(16) & Uani & d & . & 1 & . & . \\
24 & C17 & 0.4694(5) & 1.0875(2) & -0.4535(6) & 0.0403(18) & Uani & d & . & 1 & . & . \\
25 & H17 & 0.4339 & 1.1105 & -0.5005 & 0.048 & Uiso & calc & R & 1 & . & . \\
26 & C18 & 0.5541(5) & 1.0898(2) & -0.4057(5) & 0.0368(18) & Uani & d & . & 1 & . & . \\
27 & H18 & 0.5890 & 1.1141 & -0.4137 & 0.044 & Uiso & calc & R & 1 & . & . \\
28 & C19 & 0.5827(4) & 1.0485(2) & -0.3400(5) & 0.0310(16) & Uani & d & . & 1 & . & . \\
29 & C20 & 0.6649(4) & 1.0385(2) & -0.2702(5) & 0.0249(15) & Uani & d & . & 1 & . & . \\
30 & N21 & 0.6414(3) & 0.96361(18) & -0.1954(4) & 0.0272(13) & Uani & d & . & 1 & . & . \\
31 & H21 & 0.5861 & 0.9616 & -0.2297 & 0.033 & Uiso & calc & PR & 0.50 & . & . \\
32 & N22 & 0.5131(3) & 0.89485(18) & -0.2010(4) & 0.0257(12) & Uani & d & . & 1 & . & . \\
33 & H22 & 0.5133 & 0.9207 & -0.2364 & 0.031 & Uiso & calc & PR & 0.50 & . & . \\
34 & N23 & 0.3832(3) & 0.95724(18) & -0.3455(4) & 0.0283(13) & Uani & d & . & 1 & . & . \\
35 & H23 & 0.4389 & 0.9575 & -0.3167 & 0.034 & Uiso & calc & PR & 0.50 & . & . \\
36 & N24 & 0.5112(3) & 1.02204(18) & -0.3552(4) & 0.0251(13) & Uani & d & . & 1 & . & . \\
37 & H24 & 0.5111 & 0.9945 & -0.3259 & 0.030 & Uiso & calc & PR & 0.50 & . & . \\
38 & C25 & 0.7346(4) & 0.8620(2) & -0.0057(5) & 0.0245(15) & Uani & d & . & 1 & . & . \\
39 & C26 & 0.7812(4) & 0.8812(2) & 0.0936(5) & 0.0312(16) & Uani & d & . & 1 & . & . \\
40 & H26 & 0.7719 & 0.9128 & 0.1084 & 0.037 & Uiso & calc & R & 1 & . & . \\
41 & C27 & 0.8415(4) & 0.8545(2) & 0.1713(5) & 0.0306(16) & Uani & d & . & 1 & . & . \\
42 & H27 & 0.8741 & 0.8690 & 0.2379 & 0.037 & Uiso & calc & R & 1 & . & . \\
43 & N28 & 0.8567(3) & 0.80923(18) & 0.1582(4) & 0.0229(12) & Uani & d & . & 1 & . & . \\
44 & C29 & 0.8109(4) & 0.7906(2) & 0.0612(5) & 0.0257(15) & Uani & d & . & 1 & . & . \\
45 & H29 & 0.8207 & 0.7587 & 0.0492 & 0.031 & Uiso & calc & R & 1 & . & . \\
46 & C30 & 0.7503(4) & 0.8151(2) & -0.0220(5) & 0.0292(16) & Uani & d & . & 1 & . & . \\
47 & H30 & 0.7200 & 0.8002 & -0.0890 & 0.035 & Uiso & calc & R & 1 & . & . \\
48 & C31 & 0.2919(4) & 0.8492(2) & -0.2720(5) & 0.0298(16) & Uani & d & . & 1 & . & . \\
49 & C32 & 0.2894(4) & 0.8034(2) & -0.3048(5) & 0.0330(17) & Uani & d & . & 1 & . & . \\
50 & H32 & 0.3301 & 0.7923 & -0.3307 & 0.040 & Uiso & calc & R & 1 & . & . \\
51 & C33 & 0.2273(4) & 0.7732(2) & -0.2999(5) & 0.0328(17) & Uani & d & . & 1 & . & . \\
52 & H33 & 0.2274 & 0.7412 & -0.3189 & 0.039 & Uiso & calc & R & 1 & . & . \\
53 & N34 & 0.1678(4) & 0.7892(2) & -0.2685(4) & 0.0337(14) & Uani & d & . & 1 & . & . \\
54 & H34 & 0.124(4) & 0.769(2) & -0.265(5) & 0.040 & Uiso & d & . & 1 & . & . \\
55 & C35 & 0.1678(4) & 0.8342(3) & -0.2368(5) & 0.0390(18) & Uani & d & . & 1 & . & . \\
56 & H35 & 0.1240 & 0.8449 & -0.2161 & 0.047 & Uiso & calc & R & 1 & . & . \\
57 & C36 & 0.2308(4) & 0.8643(3) & -0.2345(5) & 0.0349(17) & Uani & d & . & 1 & . & . \\
58 & H36 & 0.2329 & 0.8952 & -0.2076 & 0.042 & Uiso & calc & R & 1 & . & . \\
59 & C37 & 0.2895(4) & 1.0649(2) & -0.5100(5) & 0.0276(15) & Uani & d & . & 1 & . & . \\
60 & C38 & 0.2398(4) & 1.0856(2) & -0.4621(5) & 0.0395(19) & Uani & d & . & 1 & . & . \\
61 & H38 & 0.2482 & 1.0782 & -0.3903 & 0.047 & Uiso & calc & R & 1 & . & . \\
62 & C39 & 0.1777(5) & 1.1173(3) & -0.5209(6) & 0.045(2) & Uani & d & . & 1 & . & . \\
63 & H39 & 0.1426 & 1.1302 & -0.4882 & 0.054 & Uiso & calc & R & 1 & . & . \\
64 & N40 & 0.1641(3) & 1.13114(19) & -0.6231(4) & 0.0343(14) & Uani & d & . & 1 & . & . \\
65 & C41 & 0.2127(5) & 1.1116(3) & -0.6668(5) & 0.0403(19) & Uani & d & . & 1 & . & . \\
66 & H41 & 0.2044 & 1.1203 & -0.7379 & 0.048 & Uiso & calc & R & 1 & . & . \\
67 & C42 & 0.2747(5) & 1.0794(2) & -0.6147(6) & 0.0393(18) & Uani & d & . & 1 & . & . \\
68 & H42 & 0.3080 & 1.0667 & -0.6502 & 0.047 & Uiso & calc & R & 1 & . & . \\
69 & C43 & 0.7291(4) & 1.0756(2) & -0.2613(5) & 0.0277(15) & Uani & d & . & 1 & . & . \\
70 & C44 & 0.7486(4) & 1.0882(2) & -0.3487(5) & 0.0387(19) & Uani & d & . & 1 & . & . \\
71 & H44 & 0.7217 & 1.0728 & -0.4157 & 0.046 & Uiso & calc & R & 1 & . & . \\
72 & C45 & 0.8079(5) & 1.1235(3) & -0.3372(6) & 0.047(2) & Uani & d & . & 1 & . & . \\
73 & H45 & 0.8204 & 1.1316 & -0.3976 & 0.057 & Uiso & calc & R & 1 & . & . \\
74 & N46 & 0.8480(3) & 1.14660(18) & -0.2450(4) & 0.0330(14) & Uani & d & . & 1 & . & . \\
75 & C47 & 0.8298(4) & 1.1342(2) & -0.1615(5) & 0.0318(17) & Uani & d & . & 1 & . & . \\
76 & H47 & 0.8577 & 1.1503 & -0.0956 & 0.038 & Uiso & calc & R & 1 & . & . \\
77 & C48 & 0.7730(4) & 1.0995(2) & -0.1648(5) & 0.0309(16) & Uani & d & . & 1 & . & . \\
78 & H48 & 0.7637 & 1.0917 & -0.1021 & 0.037 & Uiso & calc & R & 1 & . & . \\
79 & O49 & 0.9432(3) & 0.70262(14) & 0.1751(3) & 0.0306(11) & Uani & d & . & 1 & . & . \\
80 & H49A & 0.9211 & 0.6782 & 0.1833 & 0.046 & Uiso & d & R & 1 & . & . \\
81 & H49B & 0.9601 & 0.7028 & 0.1259 & 0.046 & Uiso & d & R & 1 & . & . \\
82 & O50 & 1.0480(3) & 0.78081(14) & 0.2141(3) & 0.0258(10) & Uani & d & . & 1 & . & . \\
83 & H50A & 1.0224 & 0.7826 & 0.1486 & 0.039 & Uiso & d & R & 1 & . & . \\
84 & H50B & 1.0798 & 0.8035 & 0.2241 & 0.039 & Uiso & d & R & 1 & . & . \\
85 & N51 & 1.1563(4) & 0.7302(2) & 0.4536(4) & 0.0349(15) & Uani & d & . & 1 & . & . \\
86 & O52 & 1.1402(3) & 0.77285(19) & 0.4364(4) & 0.0444(13) & Uani & d & . & 1 & . & . \\
87 & O53 & 1.0945(3) & 0.70162(17) & 0.4164(4) & 0.0397(12) & Uani & d & . & 1 & . & . \\
88 & O54 & 1.2283(3) & 0.71593(18) & 0.5071(4) & 0.0482(13) & Uani & d & . & 1 & . & . \\
89 & N55 & 0.9465(3) & 0.6708(2) & 0.4579(4) & 0.0302(13) & Uani & d & . & 1 & . & . \\
90 & O56 & 0.9616(3) & 0.71280(15) & 0.4953(3) & 0.0289(10) & Uani & d & . & 1 & . & . \\
91 & O57 & 0.9306(3) & 0.66620(15) & 0.3602(3) & 0.0325(11) & Uani & d & . & 1 & . & . \\
92 & O58 & 0.9498(3) & 0.63734(16) & 0.5159(4) & 0.0363(12) & Uani & d & . & 1 & . & . \\
93 & N59 & 0.7864(4) & 0.7722(2) & 0.3193(5) & 0.0384(15) & Uani & d & . & 1 & . & . \\
94 & O60 & 0.8031(3) & 0.73672(16) & 0.2765(4) & 0.0347(11) & Uani & d & . & 1 & . & . \\
95 & O61 & 0.8476(3) & 0.79993(17) & 0.3710(3) & 0.0384(12) & Uani & d & . & 1 & . & . \\
96 & O62 & 0.7142(3) & 0.78075(19) & 0.3121(5) & 0.0586(15) & Uani & d & . & 1 & . & . \\
97 & N63 & 1.0287(4) & 0.8411(2) & 0.4778(5) & 0.0372(15) & Uani & d & . & 1 & . & . \\
98 & O64 & 1.0108(3) & 0.84371(16) & 0.3791(3) & 0.0338(11) & Uani & d & . & 1 & . & . \\
99 & O65 & 1.0160(3) & 0.80242(16) & 0.5148(3) & 0.0356(12) & Uani & d & . & 1 & . & . \\
100 & O66 & 1.0573(3) & 0.87437(19) & 0.5371(4) & 0.0550(15) & Uani & d & . & 1 & . & . \\
101 & Cl1 & 0.42251(15) & 0.70342(8) & -0.22617(16) & 0.0626(6) & Uani & d & . & 1 & . & . \\
102 & Cl2 & 0.35825(13) & 0.71216(8) & -0.03930(17) & 0.0607(6) & Uani & d & . & 1 & . & . \\
103 & C67 & 0.4937(5) & 0.7063(2) & -0.0949(6) & 0.0441(19) & Uani & d & . & 1 & . & . \\
104 & C68 & 0.5817(6) & 0.7047(3) & -0.0686(10) & 0.069(3) & Uani & d & . & 1 & . & . \\
105 & H68 & 0.6029 & 0.7031 & -0.1237 & 0.082 & Uiso & calc & R & 1 & . & . \\
106 & C69 & 0.6377(6) & 0.7054(3) & 0.0394(10) & 0.077(3) & Uani & d & . & 1 & . & . \\
107 & H69 & 0.6971 & 0.7045 & 0.0579 & 0.092 & Uiso & calc & R & 1 & . & . \\
108 & C70 & 0.6070(7) & 0.7076(3) & 0.1164(9) & 0.078(3) & Uani & d & . & 1 & . & . \\
109 & H70 & 0.6462 & 0.7074 & 0.1891 & 0.093 & Uiso & calc & R & 1 & . & . \\
110 & C71 & 0.5237(6) & 0.7100(3) & 0.0968(7) & 0.066(3) & Uani & d & . & 1 & . & . \\
111 & H71 & 0.5047 & 0.7117 & 0.1539 & 0.079 & Uiso & calc & R & 1 & . & . \\
112 & C72 & 0.4654(5) & 0.7098(3) & -0.0120(7) & 0.048(2) & Uani & d & . & 1 & . & . \\
113 & Cl3 & 0.36970(14) & 0.84834(9) & 0.03135(17) & 0.0676(7) & Uani & d & . & 1 & . & . \\
114 & Cl4 & 0.35418(17) & 0.95703(9) & -0.00892(19) & 0.0787(8) & Uani & d & . & 1 & . & . \\
115 & C73 & 0.4599(6) & 0.8831(4) & 0.0853(6) & 0.057(2) & Uani & d & . & 1 & . & . \\
116 & C74 & 0.5388(7) & 0.8645(4) & 0.1437(7) & 0.078(3) & Uani & d & . & 1 & . & . \\
117 & H74 & 0.5447 & 0.8315 & 0.1527 & 0.094 & Uiso & calc & R & 1 & . & . \\
118 & C75 & 0.6076(6) & 0.8918(5) & 0.1880(6) & 0.088(4) & Uani & d & . & 1 & . & . \\
119 & H75 & 0.6606 & 0.8781 & 0.2304 & 0.105 & Uiso & calc & R & 1 & . & . \\
120 & C76 & 0.6010(6) & 0.9427(4) & 0.1711(7) & 0.068(3) & Uani & d & . & 1 & . & . \\
121 & H76 & 0.6490 & 0.9627 & 0.1996 & 0.081 & Uiso & calc & R & 1 & . & . \\
122 & C77 & 0.5230(7) & 0.9595(4) & 0.1131(7) & 0.073(3) & Uani & d & . & 1 & . & . \\
123 & H77 & 0.5169 & 0.9924 & 0.1019 & 0.087 & Uiso & calc & R & 1 & . & . \\
124 & C78 & 0.4517(5) & 0.9322(4) & 0.0690(6) & 0.067(3) & Uani & d & . & 1 & . & . \\

\hline
\end{tabular}
\end{table}

\begin{table}
\caption{Selected Bonds}
\begin{tabular}{lll}
\hline
NO. & bond & distance \\
\hline
1 & La1 - O49(.) & 2.506(4) \\
2 & La1 - O50(.) & 2.583(4) \\
3 & La1 - O56(.) & 2.593(4) \\
4 & La1 - O61(.) & 2.601(4) \\
5 & La1 - O53(.) & 2.602(5) \\
6 & La1 - O64(.) & 2.611(4) \\
7 & La1 - O60(.) & 2.643(4) \\
8 & La1 - O65(.) & 2.654(4) \\
9 & La1 - O57(.) & 2.720(4) \\
10 & La1 - N28(.) & 2.773(5) \\
11 & La1 - O52(.) & 2.820(5) \\

\hline
\end{tabular}
\end{table}

\begin{table}
\caption{Selected Angles}
\begin{tabular}{lll}
\hline
NO. & bonds & angle \\
\hline

\hline
\end{tabular}
\end{table}

\end{document}
