95
BP3Fe S=3
C	7.577333145	18.49692475	31.81419331
C	8.415572194	20.82601977	30.80690881
C	7.330432867	21.60555258	28.47741506
C	5.458411577	20.16261629	27.25032706
C	4.641259982	17.87264238	28.31978166
C	5.722612298	17.03542	30.59721724
C	10.11792442	22.57170153	35.28438812
C	11.38580027	20.81709081	36.85209547
C	11.16065641	20.88893631	39.49817126
C	9.650850263	22.74106445	40.66030559
C	8.33452562	24.48854712	39.15371576
C	8.556041207	24.38559484	36.50150781
P	7.091853053	26.62148479	34.30291539
C	7.017497998	29.78859398	35.95853091
C	5.575670973	31.66508636	34.27553136
P	8.447370616	24.70305371	27.41675524
C	10.39191393	23.92078268	24.47992997
C	8.853399063	22.89691961	22.24508126
C	13.34221106	21.95758022	31.39017845
C	15.1475836	23.9209641	31.07575448
C	17.61399179	23.43074268	30.1991332
C	18.34880423	20.93958286	29.64144856
C	16.61624284	18.95736597	29.99392217
C	14.15602162	19.46873909	30.85409149
P	13.86583905	27.07471103	31.69850806
C	15.55384637	28.07672887	34.72617058
C	18.41918519	28.42727873	34.44715062
Fe	9.681552644	26.77805616	30.92247123
C	15.3998866	29.28009702	29.33899789
C	14.69238259	28.54175456	26.63352801
C	14.56992644	31.99770461	29.94058087
C	3.597993206	25.7347856	34.43197801
C	2.328579124	26.19097872	36.99932781
C	3.239328855	22.98389804	33.60281154
C	5.636227247	26.33188048	25.91937027
C	3.533878577	26.75876205	27.85848251
C	6.536626948	28.84212275	24.77017678
C	12.52174677	22.08182215	25.15881786
C	9.695716141	30.7254824	36.51490597
C	14.98047511	26.20799759	36.86113781
H	14.69126576	29.92299697	35.19774606
H	4.907235155	25.09415143	24.40034037
H	2.704706434	26.9871827	33.01334737
H	11.23652702	25.75324067	23.93105523
H	5.997335014	29.55575893	37.76912287
H	17.4744922	29.12505633	29.55156374
H	11.74454399	20.24994998	25.7839695
H	13.7229682	22.79193021	26.6970436
H	13.73095796	21.73286343	23.4902426
H	4.930949329	29.91270363	23.96587155
H	7.946396659	28.57530098	23.25518712
H	7.413204761	30.03744634	26.24896685
H	4.159506429	21.67725068	34.94443205
H	4.057640742	22.61318668	31.72930303
H	1.204728756	22.51234145	33.53247026
H	18.9510883	24.98546194	29.89065242
H	15.77033151	24.32507825	36.43537117
H	12.94164581	25.95211166	37.16723565
H	15.83858841	26.87419597	38.64604461
H	15.34468581	33.34215027	28.54067364
H	15.18803885	32.62997674	31.82990071
H	12.48132364	32.14907168	29.87659852
H	12.64179729	19.41514835	35.97656834
H	4.594307846	20.8388529	25.49166099
H	8.337997047	17.85517942	33.63547167
H	10.76662205	30.96232178	34.73745224
H	10.74698402	29.38118414	37.71107426
H	9.644164412	32.57203585	37.49428677
H	20.25307748	20.55296001	28.9191461
H	12.62457622	28.67217968	26.35984086
H	15.26888323	26.58825206	26.19691057
H	15.60891866	29.81549423	25.25370668
H	10.13384915	22.51494549	20.63644244
H	7.390327737	24.21939154	21.56683398
H	7.929905019	21.08868414	22.7322073
H	4.196528054	28.01557166	29.38816668
H	2.91836454	24.97063704	28.7320103
H	1.872189475	27.65642732	26.96159014
H	12.80107097	17.90687477	31.03365138
H	17.17387835	17.00902431	29.54902395
H	5.582048799	33.5796057	35.11487779
H	3.587286017	31.11339782	33.97149144
H	6.490617786	31.79722168	32.397068
H	0.314809477	25.63919947	36.88481986
H	2.385939871	28.18332832	37.60991911
H	3.202552894	25.01825058	38.48868145
H	12.20084671	19.52337107	40.66352001
H	5.086294266	15.25398274	31.44719149
H	7.187244538	25.95947971	40.0600851
H	19.23240994	28.99852783	36.28695775
H	18.94649815	29.89120989	33.05894836
H	19.34290034	26.63802745	33.89816439
H	9.508648372	22.83488368	42.72777936
H	3.159620206	16.75954833	27.38978129
B	10.47496739	22.55798778	32.25325228

97
BP3FeN2 S=3
C	5.226321082	20.31301392	27.72783818
C	7.13244437	21.80224284	28.84579071
C	8.390584346	21.06242829	31.09806269
C	7.666292003	18.7133702	32.15131289
C	5.777644902	17.20595456	31.05430986
C	4.536572933	18.00675058	28.84338131
P	8.165208048	24.89755377	27.69687313
C	5.253242121	26.44454973	26.33501175
C	5.935726163	28.78413462	24.75807309
Fe	9.71525024	26.93595411	31.21704741
N	9.080695322	30.12438886	30.32286113
N	8.674651758	32.17568658	29.74239206
C	13.32757891	22.12039524	31.32425157
C	15.18976228	24.01052767	30.91412809
C	17.60683728	23.43608305	29.95046225
C	18.23243679	20.92063268	29.38328174
C	16.44071185	19.00348473	29.81096833
C	14.03886427	19.60338397	30.76570711
P	14.04089572	27.19396976	31.63809162
C	15.81251019	28.10450784	34.63434311
C	15.2991094	26.22886584	36.77647619
C	10.43033206	22.68906108	35.42615159
C	11.7827259	20.84589591	36.81472424
C	11.70994499	20.75469772	39.4663804
C	10.27095634	22.52657487	40.83116896
C	8.880560097	24.36453384	39.51527139
C	8.958099339	24.4239336	36.85187815
P	7.345083913	26.75327051	34.86313793
C	7.380351872	29.79953549	36.71757909
C	5.566490684	31.75742216	35.5748069
C	15.57413258	29.34405291	29.24106851
C	14.52353556	28.81684011	26.5961001
C	15.28237965	32.13617808	29.98041063
C	3.873611652	25.84861703	35.07332649
C	3.434119935	23.13917117	34.15940769
C	2.772103517	26.17750308	37.73948818
C	10.02675648	24.1593625	24.70915942
C	12.24544425	22.38566177	25.25580994
C	18.67532623	28.3574817	34.22557456
C	10.08088012	30.82318313	36.91083572
C	8.384922726	23.0401344	22.59330299
C	3.372182271	27.08259497	28.44158396
H	10.76559026	26.02039503	24.10590781
H	6.723664482	29.31074082	38.64303806
H	15.01785768	29.97124735	35.14361486
H	2.924628982	27.18208716	33.77037544
H	17.60807316	28.85474045	29.24390876
H	4.369702557	25.0185605	25.08443068
H	4.440193121	21.77442985	35.37387799
H	4.093375463	22.82803343	32.21578657
H	1.394279626	22.69218668	34.23629309
H	5.591385936	33.50006335	36.72832408
H	3.593590144	31.08701347	35.5046716
H	6.134100164	32.28344821	33.64173801
H	16.01125647	24.32968918	36.29142317
H	13.27874461	26.02595082	37.20809342
H	16.27882468	26.85791409	38.51071566
H	4.236155611	20.96540219	26.02710356
H	11.56810971	20.54218101	25.95692102
H	13.55149823	23.13622508	26.68420291
H	13.32412827	22.04744992	23.49839866
H	4.199918222	29.60826119	23.93471185
H	7.225948019	28.34619437	23.18118923
H	6.828260823	30.25866902	25.92771719
H	12.64249838	18.08680882	31.00963863
H	7.797189553	25.77840615	40.57791353
H	12.98714286	19.50059798	35.78960073
H	12.47341514	29.20786413	26.51438645
H	14.83407614	26.83386544	26.04034487
H	15.46322833	30.03529961	25.18360162
H	3.028662185	16.85462802	28.00848141
H	4.211003356	28.41154865	29.81524856
H	2.771963677	25.36900454	29.46292235
H	1.666003347	27.98356537	27.64089377
H	0.752551308	25.63844547	37.70980248
H	2.877911173	28.12927459	38.45832678
H	3.726670327	24.91622805	39.10069382
H	10.83776646	31.2689922	35.01938804
H	11.35014869	29.44313503	37.81870739
H	10.1154829	32.57696993	38.04626066
H	8.552947725	18.09335672	33.92297083
H	5.23875737	15.41101898	31.94322759
H	16.28595084	33.34270207	28.60048914
H	16.0749289	32.55770795	31.86147048
H	13.28259587	32.71900552	29.98063173
H	19.5774059	28.89428675	36.03328091
H	19.20042065	29.80055405	32.81807063
H	19.50532041	26.5336541	33.643983
H	16.91302244	17.03443546	29.35679911
H	12.80956907	19.31881578	40.48414343
H	18.98591406	24.93858918	29.5768067
H	9.578541782	22.70014054	20.91124642
H	6.81455464	24.27349629	21.99632716
H	7.595408375	21.19416298	23.16455208
H	20.09292508	20.46182608	28.59286788
H	10.24911488	22.48968174	42.90509992
B	10.53067463	22.88163173	32.3572458

97
BP3FeN2- S=2
C	5.244432218	20.56841986	27.85860723
C	7.195385478	21.99161607	28.98004253
C	8.535613268	21.10683874	31.13177541
C	7.846159916	18.70125328	32.0735261
C	5.896603163	17.2662595	30.97611489
C	4.574361787	18.20237691	28.86993763
P	8.278892082	25.1645305	28.02251073
C	5.367453389	26.70084573	26.56737626
C	6.111234477	29.03312304	25.00358253
Fe	9.856367429	27.01922867	31.39407318
N	9.237939434	30.15643484	30.54840183
N	8.85397354	32.23572129	29.97847177
C	13.489296	22.05560031	31.44691937
C	15.30217264	23.93863304	30.82558497
C	17.70269931	23.3255473	29.85097573
C	18.35920907	20.78043957	29.45569415
C	16.61339503	18.87593956	30.07756523
C	14.23088879	19.51517344	31.06660631
P	14.00157808	27.12998174	31.31057752
C	15.77379159	28.16940671	34.30331223
C	15.17988469	26.39843663	36.50802358
C	10.47541714	22.64929935	35.49200099
C	11.86260085	20.89223199	36.95907098
C	11.70303804	20.83299664	39.61014131
C	10.12088184	22.54171724	40.89191042
C	8.679750239	24.2801519	39.48774186
C	8.849296467	24.32260082	36.82980048
P	7.266280444	26.60732129	34.70677443
C	7.171285801	29.61930097	36.67871688
C	5.404244467	31.58603156	35.4782778
C	15.69901702	29.20447207	28.92106984
C	14.70001141	28.66562044	26.26386923
C	15.39892284	32.01649227	29.58312216
C	3.7784715	25.63966812	35.03535434
C	3.380633126	22.91914657	34.13828622
C	2.644129373	25.96083842	37.68721458
C	9.97607969	24.28344569	24.90540181
C	12.09681917	22.37969779	25.39597471
C	18.64848267	28.39106213	33.98304144
C	9.83945438	30.67817878	37.05598747
C	8.264635989	23.26833206	22.79195478
C	3.451384473	27.38839801	28.6189631
H	10.82623535	26.08608947	24.27489279
H	6.41392703	29.09276091	38.5574089
H	14.97059374	30.05793286	34.72085856
H	2.787321481	26.93480138	33.72611806
H	17.72997562	28.70119832	28.9853621
H	4.485892368	25.28821686	25.29920751
H	4.421447038	21.5788054	35.35258644
H	4.046245693	22.6189957	32.1949599
H	1.348531246	22.42386636	34.21794007
H	5.260948424	33.27370439	36.70947217
H	3.472878218	30.85323922	35.18767193
H	6.130144967	32.21679001	33.62977604
H	15.92869622	24.48474688	36.14939325
H	13.13900503	26.18585378	36.81541966
H	16.05044939	27.11303468	38.27150656
H	4.18523694	21.32583343	26.24309547
H	11.31756037	20.56219888	26.06354692
H	13.43090913	23.02853148	26.8461959
H	13.16968284	22.01315895	23.63571938
H	4.417119565	29.86748059	24.09697508
H	7.474518815	28.57944326	23.49196603
H	6.966806095	30.5024248	26.21076793
H	12.86626841	18.00163131	31.46566167
H	7.488302478	25.65149214	40.49023213
H	13.1722831	19.59979915	35.99486467
H	12.650422	29.05687501	26.182834
H	14.99554568	26.67397382	25.72559208
H	15.65867893	29.87119013	24.847665
H	3.014177434	17.11466567	28.03870002
H	4.305610605	28.69510773	30.00295695
H	2.805031994	25.68991972	29.63941522
H	1.77224375	28.31888215	27.78384021
H	0.634006897	25.37336603	37.65161403
H	2.700858952	27.92084347	38.39375673
H	3.617255184	24.73407357	39.06803558
H	10.74002227	31.07559385	35.21617089
H	11.04920225	29.33124246	38.08994734
H	9.772818857	32.46273976	38.14852696
H	8.796678933	17.97957631	33.77454229
H	5.374545531	15.42852918	31.78981962
H	16.43947597	33.19629365	28.20210653
H	16.1370083	32.48089436	31.47727782
H	13.39455458	32.58783963	29.52674785
H	19.52143221	28.94427946	35.80451823
H	19.22432002	29.80263464	32.56137024
H	19.46939293	26.54871143	33.44121728
H	17.10125995	16.88304005	29.74957302
H	12.84714816	19.4754873	40.68979665
H	19.04301214	24.81962714	29.32269712
H	9.420526663	22.85293435	21.09457064
H	6.766774804	24.5966489	22.20874939
H	7.362992848	21.47428276	23.36690206
H	20.20443404	20.28981565	28.64239571
H	10.029695	22.54369201	42.96674468
B	10.68405425	22.906578	32.43166699

98
BP3FeNH2 S=4
C	-6.251746954	-1.021773031	4.413234288
C	-7.552354745	-0.004505107	2.305165417
C	-10.00730741	0.958886725	2.737619794
C	-11.10642505	0.935750808	5.154675895
C	-9.765532073	-0.058560723	7.22276761
C	-7.332596603	-1.052312895	6.847154305
C	-6.711993533	2.750282849	-1.841224423
C	-5.136128233	4.881833457	-1.390910244
C	-5.526591006	7.20116804	-2.646136262
C	-7.547114534	7.471854301	-4.343236942
C	-9.180068461	5.416618394	-4.761758368
C	-8.751348182	3.102019464	-3.539644132
P	-2.539465001	4.30433504	0.829903467
C	0.241790459	6.092673587	-0.513754175
C	0.964002213	5.020896513	-3.110020564
P	-3.086251589	-2.167848467	3.590222652
C	-3.508928523	-5.745910731	3.808478461
C	-4.037354532	-6.743920456	6.480940498
C	-7.140560744	-2.298133746	-2.220329942
C	-5.432597918	-3.456197605	-3.936067101
C	-6.142373385	-5.533998733	-5.443794545
C	-8.605017239	-6.510204797	-5.272609924
C	-10.34302293	-5.378187033	-3.612557325
C	-9.614004383	-3.306472714	-2.121336638
P	-2.255386251	-2.090946062	-3.774159145
C	-1.837924961	-0.357606104	-6.89556342
C	-3.793812297	1.748811146	-7.201326777
C	-0.016062672	-4.831738707	-4.230429741
C	-0.08845808	-6.599142868	-1.941687933
Fe	-1.729277047	0.012230308	0.047360316
N	1.812551608	-0.511964604	0.513646461
C	2.675527173	-3.895931207	-4.777775687
C	-3.376279197	6.340065194	3.685171941
C	-3.314071303	9.195282646	3.175592172
C	-5.949494707	5.569589835	4.76457406
C	2.444430674	6.00854109	1.377342011
C	-1.139397144	-1.557572751	6.523912871
C	1.433179638	-2.894160928	6.404935713
C	-0.810390155	1.282101703	6.950667834
C	-5.590643273	-6.618185638	1.996716758
C	-1.902997681	-2.105992062	-9.210062194
H	2.685884762	-2.168776323	0.987986617
H	-6.384915954	6.715472519	6.456304139
H	-6.013471386	3.56580928	5.310994041
H	-7.46986064	5.880417658	3.368091014
H	-11.04602373	1.821620404	1.16054129
H	-6.267590418	-1.79232587	8.46597497
H	-12.26500669	-6.142386613	-3.45195328
H	-13.00065818	1.730184115	5.439293218
H	-9.990628691	1.491390762	-3.961083295
H	-2.248243086	-2.345376899	8.114457563
H	-4.225563696	8.788322564	-2.349866889
H	-10.76958514	5.611343333	-6.081439165
H	-1.679324026	-6.514866752	3.147601548
H	-10.97735675	-2.497996851	-0.782444885
H	-10.6011444	-0.040236049	9.120566654
H	-5.733910971	-8.702831354	2.010018541
H	-5.245178659	-6.004105903	0.043900228
H	-7.442860233	-5.837326233	2.556958196
H	-5.82320053	-5.960710232	7.226705799
H	-2.516992378	-6.327891579	7.845400246
H	-4.259393573	-8.82284975	6.414008288
H	-4.770024031	-6.44670433	-6.703289455
H	-3.766035212	-3.028063142	-9.387301498
H	-0.439860214	-3.589759669	-9.180858366
H	-1.60643351	-0.974563893	-10.94299208
H	3.304295749	-2.630120833	-3.241917779
H	2.811528873	-2.850636755	-6.57698016
H	3.989213758	-5.517210406	-4.890603676
H	0.254398712	1.637232266	8.715609682
H	-2.650562001	2.246462964	7.097456091
H	0.256704178	2.119333528	5.365355793
H	1.236835203	-8.191870194	-2.210382423
H	-1.990556251	-7.389518934	-1.640274725
H	0.462705113	-5.5755557	-0.211949794
H	-1.890143763	5.867956804	5.077163109
H	-0.731305117	-5.882209119	-5.893604167
H	2.594129109	-2.029586655	4.902801858
H	1.274170523	-4.94156959	6.028233926
H	2.449863637	-2.665088326	8.218093924
H	0.064158092	0.499167379	-6.723290316
H	-4.766278593	9.742673946	1.779532424
H	-1.464046425	9.883282798	2.508586876
H	-3.746750557	10.21816873	4.9473616
H	-9.151994689	-8.160597116	-6.402108683
H	-0.35522505	8.078297653	-0.779302271
H	2.886704068	4.037894993	1.911329483
H	2.020682265	7.053005952	3.133048767
H	4.161405604	6.859078477	0.54276903
H	-3.440373039	2.795500216	-8.975877883
H	-3.764202178	3.106902516	-5.629082193
H	-5.722689777	0.963085696	-7.292899126
H	2.626057922	6.027120877	-3.879923337
H	-0.60176628	5.220619779	-4.473331358
H	1.436622719	2.98860944	-2.98881164
H	-7.836136808	9.266111471	-5.340551248
H	3.184806476	0.708849501	-0.093537664
B	-6.252147576	0.051665113	-0.462247799

98
BP3FeNH2+ S=5
C	-6.309559345	-1.100591618	4.395916838
C	-7.559605624	0.052061955	2.320887938
C	-9.936351977	1.192997336	2.79153746
C	-11.04017503	1.159672016	5.202648483
C	-9.754046318	0.04161177	7.239283816
C	-7.383838417	-1.076280292	6.835111081
C	-6.789353252	2.792191305	-1.894221792
C	-5.196094913	4.91417612	-1.452793106
C	-5.624904008	7.232482692	-2.694838284
C	-7.689696261	7.514970293	-4.335957717
C	-9.315214115	5.459407463	-4.758494811
C	-8.843408081	3.131911152	-3.578169978
P	-2.463112507	4.456856726	0.625042037
C	0.234154076	6.208935208	-0.88115284
C	0.891423502	5.060898236	-3.457953161
P	-3.197881491	-2.450782044	3.733123742
C	-3.705597991	-5.993326905	3.829221985
C	-4.395535113	-6.978826643	6.471457853
C	-7.1888886	-2.317921068	-2.217451889
C	-5.365716731	-3.421099722	-3.843175723
C	-5.942978932	-5.574860281	-5.297244394
C	-8.369527127	-6.646412477	-5.173712996
C	-10.21119942	-5.557586294	-3.60162337
C	-9.617354868	-3.427553136	-2.133232464
P	-2.244966301	-1.918994212	-3.712795958
C	-1.901353619	-0.250560678	-6.870834463
C	-3.909108268	1.796897117	-7.236120415
C	0.123909343	-4.563414603	-4.049722789
C	0.170959744	-6.260895118	-1.701847672
Fe	-1.653270372	0.025573664	0.31809949
N	1.820607511	-0.352692817	0.758938582
C	2.748226827	-3.540452935	-4.76920011
C	-3.157326079	6.353903659	3.57733283
C	-3.123061564	9.219624208	3.121515768
C	-5.666999548	5.538048416	4.765755139
C	2.5332667	6.238887367	0.890580684
C	-1.246202576	-1.864929148	6.645639579
C	1.235230826	-3.369228629	6.53143587
C	-0.793860721	0.969826349	7.024291564
C	-5.71418223	-6.791188176	1.905518575
C	-1.961082193	-2.08633891	-9.118958497
H	2.97659834	-1.747635736	0.084217535
H	-5.984915734	6.600628193	6.532696318
H	-5.713112645	3.509816694	5.21585011
H	-7.264458748	5.933681479	3.483683672
H	-10.92482236	2.156772783	1.243538062
H	-6.36342032	-1.901077719	8.438817715
H	-12.10129594	-6.399844791	-3.484037051
H	-12.88754484	2.047455905	5.503613826
H	-10.07668115	1.518553686	-3.999922836
H	-2.382466554	-2.570471628	8.253694474
H	-4.328810773	8.824748925	-2.41782333
H	-10.9264721	5.656175196	-6.04766598
H	-1.853978185	-6.781063023	3.260359617
H	-11.05095403	-2.644085909	-0.854494474
H	-10.58466788	0.055074178	9.137543953
H	-5.890130851	-8.870550217	1.887392322
H	-5.268087809	-6.159951617	-0.021446502
H	-7.576964648	-5.994182951	2.40002022
H	-6.2176185	-6.191746259	7.115066448
H	-2.952955977	-6.582721148	7.922400916
H	-4.623077037	-9.053558855	6.38163539
H	-4.500562312	-6.468944517	-6.485664814
H	-3.837963858	-2.975696941	-9.304731804
H	-0.526538172	-3.593125271	-9.027280323
H	-1.614695392	-1.013216351	-10.8770482
H	3.393241379	-2.022468057	-3.492040041
H	2.788536575	-2.765727581	-6.702499549
H	4.152244212	-5.084621858	-4.69695399
H	0.342287984	1.293757534	8.746705125
H	-2.582773745	2.016088341	7.229202127
H	0.256390483	1.78701007	5.415168974
H	1.515755001	-7.831735636	-1.987740559
H	-1.699678266	-7.093534909	-1.327989923
H	0.764588863	-5.211458386	-0.000655735
H	-1.590943425	5.840517981	4.865215205
H	-0.584734178	-5.713879874	-5.647573163
H	2.334291766	-2.862360616	4.832169564
H	0.924563629	-5.430970864	6.501483711
H	2.404810676	-2.93830493	8.207445317
H	-0.017098242	0.6479304	-6.742527728
H	-4.66997437	9.800503345	1.84614527
H	-1.322326414	9.918830437	2.345199265
H	-3.426213321	10.19784661	4.941437309
H	-8.807922803	-8.343231588	-6.278401541
H	-0.437940252	8.167838547	-1.167283833
H	3.273833364	4.306557358	1.136700505
H	2.114437248	7.040263529	2.769200897
H	4.055911642	7.391809282	0.047832748
H	-3.597509436	2.760373986	-9.062623871
H	-3.874136996	3.232779064	-5.738136398
H	-5.820683415	0.966721529	-7.273465183
H	2.479415174	6.107379436	-4.319082463
H	-0.719377165	5.15188666	-4.776844052
H	1.480343423	3.069552079	-3.235483262
H	-8.011989053	9.323394739	-5.293402581
H	2.722025774	0.497857799	2.246946734
B	-6.608852281	0.103863128	-0.538449116

99
BP3FeNH3+ S=4
C	-6.442858737	-1.069584992	4.578872563
C	-7.698026174	-0.07093465	2.438009385
C	-10.14789737	0.92503795	2.813108684
C	-11.28446937	0.930710908	5.213162919
C	-9.990606015	-0.057564838	7.313266594
C	-7.559802156	-1.072073761	6.99581906
C	-6.659530956	2.643199628	-1.729205237
C	-5.052018413	4.772034699	-1.407194014
C	-5.498641957	7.064778946	-2.69445278
C	-7.604050093	7.313540605	-4.285124084
C	-9.251299798	5.253244011	-4.596503708
C	-8.759177318	2.958071465	-3.363737085
P	-2.331266314	4.34255853	0.669303202
C	0.352704155	6.142862824	-0.824141692
C	1.018896868	5.047524644	-3.421383181
P	-3.280269771	-2.215889085	3.822504009
C	-3.608575672	-5.790999597	3.925393927
C	-4.273179125	-6.80530821	6.563124688
C	-7.11050276	-2.386767571	-2.108769959
C	-5.376410691	-3.347666854	-3.917336135
C	-6.01323328	-5.39346169	-5.501750556
C	-8.41850316	-6.502069526	-5.333459105
C	-10.1790495	-5.553729363	-3.585466211
C	-9.521037416	-3.533888026	-1.995902287
P	-2.250106356	-1.85069762	-3.85105966
C	-1.910137066	-0.136459014	-6.986143662
C	-3.943949148	1.89665576	-7.29377218
C	0.022225069	-4.57578475	-4.290729012
C	-0.070422534	-6.398941502	-2.04314355
Fe	-1.815010142	-0.046190576	0.262877913
N	2.137119631	-0.635492222	0.798724876
C	2.717273113	-3.688537544	-4.903429247
C	-3.100154304	6.321203838	3.55911776
C	-3.068265176	9.180157278	3.066517179
C	-5.658913409	5.503659179	4.644714401
C	2.63628512	6.206348173	0.967881821
C	-1.32766678	-1.61036225	6.753518375
C	1.164298066	-3.098925982	6.786518663
C	-0.893795108	1.219513974	7.170248341
C	-5.569878963	-6.689692875	1.998799237
C	-1.929038107	-1.90127425	-9.28971604
H	2.698742458	-2.492104685	0.751134013
H	-6.049145636	6.546304236	6.409831994
H	-5.730995123	3.468658459	5.061879004
H	-7.202509746	5.912510877	3.301523521
H	-11.15799756	1.773986077	1.212306558
H	-6.538548799	-1.81191666	8.641759184
H	-12.05631478	-6.419873998	-3.436005881
H	-13.17584335	1.741180432	5.45673728
H	-10.01418791	1.343546148	-3.708770841
H	-2.514265503	-2.321655167	8.32210256
H	-4.192665454	8.660125433	-2.483831464
H	-10.90170345	5.423878722	-5.839537213
H	-1.723413227	-6.507568629	3.360127708
H	-10.89247403	-2.865573151	-0.589883682
H	-10.8637861	-0.021338788	9.192192944
H	-5.654400743	-8.775232431	1.991716543
H	-5.148487042	-6.045009025	0.072145964
H	-7.466512046	-5.969457774	2.478884161
H	-6.11708507	-6.062471984	7.19757945
H	-2.851959564	-6.373709879	8.025022494
H	-4.448829169	-8.885068983	6.471467301
H	-4.635384823	-6.178818643	-6.835965237
H	-3.778004738	-2.842981475	-9.490784791
H	-0.444917121	-3.362888598	-9.259597585
H	-1.632874558	-0.763402115	-11.01615094
H	3.584778351	-2.625859501	-3.332847621
H	2.804890265	-2.474002998	-6.594945786
H	3.943365223	-5.340076926	-5.261366053
H	0.204700804	1.538775645	8.918392414
H	-2.692169991	2.253562665	7.343275445
H	0.175566896	2.068178642	5.587570579
H	1.302259412	-7.950901766	-2.299751352
H	-1.959045068	-7.250015571	-1.835747997
H	0.371472915	-5.444444611	-0.238041242
H	-1.593203537	5.84480388	4.928513472
H	-0.696105188	-5.605626912	-5.962677437
H	2.535914206	-2.369378311	5.393270827
H	0.914818311	-5.134856448	6.417598768
H	2.076839257	-2.91408809	8.656918567
H	-0.038763952	0.78945199	-6.836475463
H	-4.550823358	9.726004672	1.702992846
H	-1.236992051	9.892701193	2.375676768
H	-3.478951798	10.1828025	4.852408531
H	-8.903153662	-8.112756809	-6.543543346
H	-0.317855715	8.10226316	-1.101069719
H	3.373248077	4.289512028	1.345031473
H	2.191857438	7.073800499	2.810842902
H	4.196027276	7.306905776	0.122029065
H	-3.63287755	2.933232905	-9.079661642
H	-3.949240382	3.269524788	-5.736454542
H	-5.841674493	1.038391283	-7.375667241
H	2.621273135	6.085222397	-4.266463038
H	-0.592372451	5.168746796	-4.737583102
H	1.56061521	3.031844484	-3.293435493
H	-7.949085739	9.097160506	-5.280724408
H	3.142378345	0.279424355	-0.58713791
H	2.752223598	0.086488986	2.491889256
B	-6.397314448	-0.049716805	-0.310223111

97
BP3FeNH S=5
C	-5.950362092	-5.520337902	-5.232294507
C	-5.293179593	-3.380837217	-3.785227271
C	-7.026551676	-2.215898534	-2.093185388
C	-9.478909752	-3.27959136	-1.97980371
C	-10.16167158	-5.397284606	-3.424181865
C	-8.39152165	-6.542054241	-5.044676827
P	-2.155223207	-1.924328909	-3.752606818
C	0.196684586	-4.568709616	-4.087318891
C	2.842301173	-3.462085992	-4.52742099
Fe	-1.941601006	-0.042651119	0.273394239
N	1.377181384	-0.231550033	0.775207234
H	3.290447836	-0.364894778	1.042223647
C	-6.793709071	2.849690002	-1.807834852
C	-5.174661639	4.977313759	-1.527442957
C	-5.613527857	7.270126037	-2.812606017
C	-7.721228231	7.506819904	-4.406125138
C	-9.381964911	5.448649252	-4.683899762
C	-8.914342731	3.169201118	-3.407675107
P	-2.459189435	4.368767142	0.526286839
C	-3.09542432	6.2761282	3.495706109
C	-5.60605399	5.507230762	4.713636492
C	0.306712	6.083704947	-0.902342339
C	2.55569208	6.002316332	0.929008265
C	0.991091437	4.903364996	-3.457868123
C	-7.582172734	0.086267888	2.382973001
C	-9.975652612	1.195393509	2.826332987
C	-11.14395123	1.112733109	5.207805546
C	-9.937291171	-0.082830476	7.25360983
C	-7.571864278	-1.223724283	6.879561219
C	-6.427695575	-1.146477948	4.47394363
P	-3.319084746	-2.475665957	3.738515131
C	-1.268741339	-1.926513433	6.589089525
C	-0.779039599	0.908604892	6.91315677
C	-3.781101999	-6.029231702	3.80227449
C	-5.823909178	-6.847318711	1.925625261
C	-4.377490118	-7.055859439	6.450451657
C	-1.873693697	-0.24827222	-6.910142657
C	-1.855304772	-2.069864278	-9.166681641
C	-3.967687888	1.720758161	-7.234385646
C	1.224905362	-3.382577654	6.288866844
C	0.136604523	-6.24908433	-1.73015199
C	-3.037509883	9.140272718	3.03318619
H	-5.90883536	6.605513135	6.46360793
H	-5.675801892	3.487453675	5.198016764
H	-7.206447935	5.885722119	3.429004446
H	-10.91163208	2.208789384	1.274537129
H	-6.599435775	-2.122024498	8.476657592
H	-12.07097339	-6.19195035	-3.257933208
H	-12.99144765	2.013180053	5.484920655
H	-10.18751359	1.558508165	-3.715237484
H	-2.323605365	-2.641020774	8.251419244
H	-4.286686888	8.853521895	-2.622176425
H	-11.03107411	5.616160245	-5.932313317
H	-1.933856908	-6.777657737	3.171699336
H	-10.86175275	-2.471100379	-0.659274426
H	-10.82504293	-0.110446934	9.127224159
H	-6.002722623	-8.928434418	1.930729412
H	-5.411669201	-6.234448401	-0.015312451
H	-7.675740633	-6.037100521	2.440811849
H	-6.187800511	-6.291948988	7.155387535
H	-2.896286869	-6.640675269	7.857798739
H	-4.580692369	-9.134675349	6.352960686
H	-4.548995993	-6.433995922	-6.458586928
H	-3.667956536	-3.094638194	-9.309327618
H	-0.313996894	-3.471149118	-9.098702523
H	-1.624839442	-0.976669048	-10.93393084
H	3.315488597	-2.182818878	-2.945421639
H	2.980381572	-2.386310257	-6.309154944
H	4.261840768	-4.994100197	-4.599633094
H	0.429651913	1.246873429	8.585110864
H	-2.549399292	1.977203446	7.165918979
H	0.215545942	1.625417699	5.22143992
H	1.52190795	-7.802681097	-1.913580147
H	-1.744247457	-7.096350601	-1.436679411
H	0.635501671	-5.107440301	-0.053392322
H	-1.525430399	5.744499106	4.770968894
H	-0.38703481	-5.703093317	-5.746980316
H	2.146445429	-2.784849719	4.509975038
H	0.961201639	-5.45245327	6.238420605
H	2.507740279	-2.942471776	7.879230123
H	-0.028370458	0.727926286	-6.78681346
H	-4.568087896	9.714683322	1.733321061
H	-1.226944377	9.816520664	2.256860238
H	-3.348902735	10.14095452	4.841775042
H	-8.901059846	-8.231862468	-6.132172643
H	-0.293404549	8.064083133	-1.211596021
H	2.997931459	4.008908484	1.370110029
H	2.185651577	7.009602723	2.717968532
H	4.235692628	6.877811332	0.047594642
H	-3.721093745	2.722069238	-9.052041405
H	-3.976752904	3.132393032	-5.711022608
H	-5.848105231	0.818525426	-7.246323046
H	2.608906768	5.915105471	-4.310028785
H	-0.603776948	4.997626426	-4.798150714
H	1.533061113	2.905179921	-3.180817264
H	-8.055229766	9.273744075	-5.437637818
B	-6.212378289	0.196718601	-0.368249042

97
BP3FeNH+ S=6
C	-5.873542835	-5.513058677	-5.173610951
C	-5.282517758	-3.328299051	-3.767341013
C	-7.06247348	-2.251848684	-2.061063823
C	-9.457971586	-3.435232983	-1.879852315
C	-10.07368782	-5.567722785	-3.330506251
C	-8.271427664	-6.62887015	-4.966158706
P	-2.148416414	-1.85718127	-3.88804916
C	0.227494681	-4.474591806	-4.177842442
C	2.845405993	-3.348855492	-4.738488281
Fe	-1.905907859	-0.088378712	0.25779266
N	1.314225158	-0.185070329	0.977292657
H	3.098213556	-0.804220199	0.535300832
C	-6.858122276	2.879967195	-1.839436742
C	-5.164421213	4.944400399	-1.523595475
C	-5.505737878	7.220866545	-2.864344829
C	-7.579037678	7.510291331	-4.494329995
C	-9.299468917	5.50972898	-4.798609918
C	-8.920440877	3.221584326	-3.510890059
P	-2.461893633	4.384523679	0.564155061
C	-3.101324045	6.313506983	3.505714099
C	-5.617416913	5.574784692	4.730330333
C	0.346405698	5.989027778	-0.887198074
C	2.575016419	5.931733171	0.971483639
C	1.028247233	4.764916101	-3.422811814
C	-7.67610913	0.123773282	2.432772954
C	-10.01687321	1.308391573	2.960307011
C	-11.11943014	1.194805804	5.370359788
C	-9.867649094	-0.059879752	7.347854252
C	-7.530072984	-1.227770187	6.888713162
C	-6.456755783	-1.168274049	4.451066605
P	-3.346287354	-2.532871747	3.76080634
C	-1.317125887	-1.908732999	6.602175878
C	-0.90192471	0.932175446	6.971583322
C	-3.76287748	-6.081639476	3.810273701
C	-5.75289138	-6.945661949	1.89920689
C	-4.381188312	-7.102658507	6.45719042
C	-1.957083532	-0.202289514	-7.051558422
C	-1.996333144	-2.063741565	-9.27722495
C	-4.054218448	1.767164166	-7.342016888
C	1.202451636	-3.32892266	6.364752577
C	0.229008351	-6.127697771	-1.799746824
C	-3.019162532	9.168937974	2.989495721
H	-5.900471432	6.694020348	6.467910837
H	-5.7007236	3.562736585	5.243224683
H	-7.21800928	5.966341616	3.450405595
H	-10.97609063	2.368191563	1.456107686
H	-6.530147077	-2.154363382	8.449352939
H	-11.94570911	-6.437352075	-3.145314979
H	-12.93881689	2.122362759	5.718679778
H	-10.23051053	1.646214135	-3.838957854
H	-2.390061364	-2.658134133	8.236229625
H	-4.137184984	8.765487113	-2.672607546
H	-10.91650757	5.718235692	-6.078753865
H	-1.886836743	-6.792083906	3.218145025
H	-10.85434503	-2.689008479	-0.53973035
H	-10.69684391	-0.111875567	9.246029351
H	-5.87488265	-9.028973518	1.906465328
H	-5.319512927	-6.331157025	-0.036299749
H	-7.634716569	-6.191559176	2.385949319
H	-6.223582476	-6.389381377	7.128530747
H	-2.933310384	-6.655182696	7.887344607
H	-4.5282468	-9.184433728	6.36031172
H	-4.453481675	-6.380565805	-6.407906363
H	-3.827150845	-3.056376909	-9.398928983
H	-0.473775129	-3.484505703	-9.215510274
H	-1.763513215	-0.992000396	-11.05487332
H	3.388723044	-1.975754026	-3.264855275
H	2.925328181	-2.378734345	-6.581139447
H	4.278228473	-4.866704309	-4.76643922
H	0.242485878	1.25880138	8.687864723
H	-2.698904975	1.959744267	7.197866689
H	0.142426769	1.711602438	5.342367274
H	1.632734718	-7.65996331	-1.998283341
H	-1.629508956	-7.00920777	-1.472495391
H	0.737720737	-4.991598199	-0.123210144
H	-1.531590906	5.787337308	4.782849602
H	-0.380524703	-5.638736804	-5.80643488
H	2.225895185	-2.658521527	4.672466919
H	0.969242424	-5.398100967	6.235408382
H	2.388419192	-2.933871633	8.037613739
H	-0.104734292	0.765892774	-6.986485703
H	-4.554801231	9.745090906	1.697518309
H	-1.206712969	9.819398717	2.199042177
H	-3.307330649	10.19198846	4.787039125
H	-8.718631354	-8.33265857	-6.056307698
H	-0.228802371	7.969738556	-1.234675246
H	3.016207	3.956920229	1.487909887
H	2.204008377	7.005923426	2.719219531
H	4.263739943	6.768233673	0.073366727
H	-3.856604117	2.726111362	-9.185913384
H	-4.002171611	3.217296538	-5.856302863
H	-5.936534966	0.87156059	-7.288796531
H	2.634873494	5.775978164	-4.291507579
H	-0.565532671	4.829132774	-4.76464587
H	1.596682523	2.777135857	-3.133540096
H	-7.83812858	9.281750844	-5.536825763
B	-6.670714356	0.238853824	-0.402056243

96
BP3FeN S=2
C	-5.846954388	-5.521492525	-5.141927803
C	-5.339071592	-3.341258793	-3.697751848
C	-7.243392081	-2.191275402	-2.196999383
C	-9.676049761	-3.298070991	-2.243471528
C	-10.19861195	-5.461626001	-3.689015644
C	-8.276885193	-6.591776715	-5.131974615
P	-2.199333195	-1.885117092	-3.435301014
C	0.16181158	-4.529261583	-3.86410444
C	2.830930691	-3.442026549	-4.187268396
Fe	-1.727128428	-0.063725345	0.305141638
N	1.147944376	-0.22880993	0.714310809
C	-7.038211287	2.907028073	-1.800566965
C	-5.225595427	4.870540453	-1.547149022
C	-5.508135941	7.186942182	-2.830484716
C	-7.620817633	7.598777757	-4.385234216
C	-9.45276539	5.692888796	-4.637894379
C	-9.15226681	3.38253797	-3.365086349
P	-2.477457418	4.057028471	0.41249131
C	-3.093515696	6.034781827	3.380595332
C	-5.632993926	5.36633845	4.595464358
C	0.286877435	5.859048635	-0.953693757
C	2.553443306	5.719450786	0.851272491
C	1.001275172	4.932699215	-3.596742207
C	-7.807305257	0.038588208	2.367290164
C	-10.22272297	1.034795134	2.931913876
C	-11.224703	0.956683304	5.388843199
C	-9.815396277	-0.116218157	7.367537639
C	-7.417243106	-1.135375807	6.861559688
C	-6.431115979	-1.066790087	4.388528008
P	-3.27172443	-2.21951358	3.540349
C	-1.233191811	-1.757093816	6.43559652
C	-0.828656248	1.039825585	7.03577165
C	-3.726409545	-5.801171993	3.670881832
C	-5.812396966	-6.664720144	1.864861118
C	-4.245566447	-6.840855848	6.331546309
C	-1.866089439	-0.238419187	-6.63273464
C	-1.767290778	-2.045033276	-8.900515605
C	-3.971348288	1.704164476	-7.028955408
C	1.302074219	-3.12633268	6.09755286
C	0.067056932	-6.436142651	-1.696701948
C	-2.955051683	8.900279389	2.935343729
H	-5.917452511	6.515696341	6.31587481
H	-5.752787445	3.365456736	5.132573659
H	-7.215773734	5.756806892	3.291500414
H	-11.31063263	1.955891115	1.423664867
H	-6.29690007	-1.92880756	8.415058189
H	-12.09648847	-6.297894066	-3.654274919
H	-13.09396151	1.767969189	5.771669588
H	-10.5565034	1.879731372	-3.651823944
H	-2.291189002	-2.628990777	8.015511503
H	-4.054978118	8.657827526	-2.681226587
H	-11.10008124	5.9941924	-5.862126999
H	-1.899590504	-6.552704738	2.996187242
H	-11.17407157	-2.488979078	-1.05593739
H	-10.56867324	-0.141617966	9.299026721
H	-5.982895617	-8.74646513	1.915330033
H	-5.438316229	-6.097267512	-0.094454181
H	-7.657126831	-5.852897577	2.404311788
H	-6.02703206	-6.074348913	7.103782894
H	-2.716441633	-6.463566356	7.696306523
H	-4.471704304	-8.916655755	6.217197091
H	-4.336517076	-6.438100407	-6.224669068
H	-3.535558544	-3.142293307	-9.066611193
H	-0.16594819	-3.377696492	-8.852140505
H	-1.579238461	-0.924191353	-10.65582363
H	3.377220281	-2.368868085	-2.479541786
H	2.995843311	-2.170879588	-5.832966635
H	4.205897316	-4.993954688	-4.446731573
H	0.297633756	1.238934689	8.786119143
H	-2.633786902	2.043468583	7.305101088
H	0.214852413	1.953665018	5.480629087
H	1.393667355	-8.008141571	-2.063996678
H	-1.838221648	-7.243422317	-1.460454056
H	0.625334944	-5.520046885	0.089550342
H	-1.55820203	5.476309173	4.682062948
H	-0.400758001	-5.503732879	-5.626652005
H	2.308931641	-2.353463038	4.436296506
H	1.087059289	-5.184754666	5.829047343
H	2.504529634	-2.826858331	7.780771612
H	-0.039841096	0.763509829	-6.478228741
H	-4.427358101	9.525483942	1.593109051
H	-1.104550595	9.552376634	2.239404837
H	-3.311831977	9.88954724	4.742411352
H	-8.656221259	-8.314401926	-6.220464427
H	-0.354157354	7.842813211	-1.097632307
H	3.13786001	3.73058773	1.111916747
H	2.144087051	6.531337605	2.728358246
H	4.170519753	6.771780689	0.049631767
H	-3.652857624	2.748776737	-8.810870776
H	-4.075689516	3.075797624	-5.47660964
H	-5.834468967	0.773814506	-7.155017149
H	2.584895907	6.069326021	-4.350062633
H	-0.593432588	5.086152536	-4.930132967
H	1.608992199	2.940812597	-3.513108597
H	-7.820523891	9.388932331	-5.411157085
B	-6.7250591	0.221252915	-0.449427897

99
BP3FeNNH2 S=3
Fe	0.060809497	-0.551372953	-1.900949217
P	-0.831220606	3.557677788	-1.674737661
P	4.055975893	-1.299067664	-0.781671987
P	-3.577225115	-2.630423189	-0.468756016
N	0.204491044	-1.144712944	-5.094452213
C	-2.220677651	-4.019549532	2.430885117
C	4.4641454	-4.694359396	0.30588808
H	2.61489342	-5.066195138	1.199106821
C	-0.372037943	-2.448259259	3.590916181
C	5.008603845	0.709648855	1.886619424
C	-2.619959776	4.786101821	-4.517858975
H	-1.214763202	4.493215057	-6.043916763
C	-2.169628589	2.23276245	3.021078714
C	3.207638147	3.109200423	5.339583708
H	1.56089111	3.726976463	6.442418431
C	-4.421456486	-5.459800526	-2.495341786
H	-6.032852417	-6.444865626	-1.58325035
C	0.861080169	-3.405581291	5.762591344
H	2.307848828	-2.235417515	6.684252354
C	0.293846745	-5.80808839	6.739929355
H	1.295008533	-6.509747483	8.41560243
C	7.447616674	1.533868026	2.556209865
H	9.112465398	0.90999762	1.500465227
C	-1.56364822	-7.315687334	5.579907739
H	-2.016592898	-9.19118005	6.337215487
C	7.753336568	3.204115698	4.601813838
H	9.643920638	3.893028588	5.10082059
C	5.630059181	3.989574696	5.990581133
H	5.866584863	5.296809757	7.58468418
C	6.430443237	-0.940391975	-3.419901635
H	5.614444374	-2.217982902	-4.867651062
C	-3.554051404	2.250144151	5.300279294
H	-3.071897229	0.87515296	6.780754998
C	-2.839665005	4.01680187	1.134379922
C	1.863870901	5.92111858	-1.216441279
H	3.35535426	4.666327199	-0.462557714
C	-6.740611546	-1.289065344	0.661908704
H	-6.237545662	0.690789388	1.085097754
C	-4.834365426	5.736322261	1.501515915
H	-5.332402749	7.115440614	0.044618324
C	-5.585678963	3.927138145	5.66615484
H	-6.678454674	3.86783098	7.428764766
C	-5.157625758	-4.614376738	-5.179869724
H	-5.497256787	-6.288636298	-6.384696746
H	-3.574808156	-3.520962299	-5.995592687
H	-6.867909167	-3.434747324	-5.239123977
C	-6.235580347	5.662868606	3.763057004
H	-7.832491526	6.958634919	4.031105207
C	-2.137308603	-7.242035258	-2.681700908
H	-2.564416945	-8.837300486	-3.962194454
H	-1.549819205	-8.020744154	-0.843112653
H	-0.51675317	-6.195790273	-3.477549621
C	-3.439736201	7.579680185	-4.540917414
H	-3.706180027	8.229793218	-6.510040391
H	-2.073350822	8.86314627	-3.638707355
H	-5.270174067	7.831329345	-3.575633966
C	6.282838618	1.766119148	-4.432322412
H	7.395091736	1.984074491	-6.189068517
H	7.017977989	3.134724954	-3.036245656
H	4.300986445	2.294705783	-4.797532774
C	-2.835755162	-6.406713945	3.432681853
H	-4.291647419	-7.58157747	2.536250577
C	2.842556286	7.107428175	-3.682480971
H	4.769398531	7.858095426	-3.381239728
H	1.654878529	8.701283668	-4.310928294
H	2.949153848	5.752073128	-5.261443532
C	-4.875364924	3.049749639	-5.050151363
H	-5.799898317	3.562532495	-6.855546579
H	-6.297446201	3.233595425	-3.530242744
H	-4.278916334	1.056033766	-5.142902902
C	4.733973725	-6.501593315	-1.947538526
H	4.394023332	-8.46845618	-1.327655441
H	6.63908412	-6.438576618	-2.797011997
H	3.348156293	-6.071767547	-3.447308333
C	1.331478357	7.942462249	0.792494449
H	3.03014751	9.132912235	1.06545972
H	0.850509041	7.086552371	2.626895071
H	-0.24854812	9.195490516	0.245239209
C	6.492416805	-5.069345312	2.33660668
H	6.467697298	-7.052149906	2.997952246
H	6.142122051	-3.845341349	3.985137619
H	8.41587455	-4.657033526	1.639142779
C	-8.828494362	-1.287536556	-1.348121175
H	-10.48510955	-0.249033779	-0.608877319
H	-9.467333289	-3.222155023	-1.805487812
H	-8.249603217	-0.354346327	-3.116152726
C	9.178405502	-1.755020786	-2.958135716
H	10.21363149	-1.791617222	-4.774689764
H	9.328113385	-3.651179548	-2.114488271
H	10.18434263	-0.42132389	-1.713135006
C	-7.680901475	-2.519307293	3.109731436
H	-9.431373691	-1.562459583	3.736236121
H	-6.281185108	-2.361074854	4.641560448
H	-8.126852277	-4.544375612	2.843246036
C	2.835995157	1.468372008	3.269980212
N	1.196890172	-0.919017283	-7.313907212
H	2.792707201	0.153878509	-7.644548814
H	0.441538291	-1.846780218	-8.841648746
B	0.134520155	0.322978763	2.435605653

99
BP3FeNNH2+ S=4
C	8.963919696	24.3828245	36.96838166
C	10.43313452	22.62234241	35.58203699
C	11.80171576	20.8024889	36.97543411
C	11.7319244	20.75824474	39.63018375
C	10.29252567	22.55030038	40.96487842
C	8.892873552	24.36944713	39.63075256
C	13.25147019	22.18719139	31.33935804
C	15.1162406	24.0677429	30.90151984
C	17.50044003	23.46285291	29.8690982
C	18.09102858	20.94408797	29.29385612
C	16.28992493	19.04176492	29.74210105
C	13.90814246	19.66538021	30.723073
P	14.15167336	27.29272874	31.64023835
C	15.69426625	29.37309233	29.20894505
C	15.50976851	32.17015157	29.95819123
P	7.328690539	26.63577867	34.92726578
C	3.854461167	25.76111515	35.1393951
C	2.807838238	26.06143043	37.83245704
C	8.317227067	21.08607065	31.18369185
C	7.178718094	21.8057634	28.86029625
C	5.300766843	20.31179127	27.69868537
C	4.550817689	18.02580279	28.81490692
C	5.685634137	17.24776853	31.08723456
C	7.524067434	18.76636568	32.25059721
P	8.219261774	24.83771938	27.57790353
C	10.07037513	24.09504567	24.60457063
C	8.407108111	23.00762922	22.48799233
C	5.3159678	26.45816521	26.32490739
C	3.496719003	27.09448702	28.48462625
Fe	9.76521082	27.08460564	31.1395573
N	9.241932425	30.20582472	30.20324713
N	8.823702017	32.56458844	30.01241692
C	6.028725255	28.80393139	24.77535463
C	15.89587357	28.15125589	34.64769592
C	18.76806076	28.30285917	34.24364601
C	15.29353659	26.28914243	36.77856245
C	7.366611674	29.76550152	36.62484834
C	10.04447266	30.86312438	36.7273641
C	5.441676162	31.58565361	35.43301319
C	14.58480048	28.86409838	26.58381121
C	3.350970095	23.07557999	34.19092077
C	12.27894531	22.30946423	25.15308065
H	10.81833063	25.95850839	24.01842861
H	6.765892302	29.3533258	38.58414663
H	15.16031846	30.0462279	35.14349392
H	2.912394895	27.13244784	33.8700396
H	17.71196275	28.82557631	29.19432613
H	4.387431967	25.06899162	25.06745527
H	4.343352215	21.67344477	35.37196558
H	3.962171778	22.78007218	32.22897308
H	1.3048918	22.67367682	34.30223508
H	5.778822202	33.53729095	36.0983234
H	3.475979258	31.10324432	35.92933653
H	5.548594977	31.56001003	33.3478478
H	15.96627343	24.37277116	36.30720239
H	13.26108134	26.14232961	37.177803
H	16.26106126	26.89229388	38.52658558
H	4.389565468	20.93848682	25.94728341
H	11.59199773	20.46969679	25.85284435
H	13.59640946	23.06423219	26.56991038
H	13.34730954	21.96503141	23.39283099
H	4.298463661	29.73292642	24.06496501
H	7.220741824	28.35846436	23.126013
H	7.053472715	30.17855786	25.95770714
H	12.49775859	18.16639653	30.97536089
H	7.809597494	25.79232587	40.67845641
H	12.99765918	19.43982817	35.9655777
H	12.54141504	29.29980875	26.55485115
H	14.83896297	26.87383503	26.02349985
H	15.53375291	30.05307249	25.15459054
H	3.080040059	16.86889545	27.9254355
H	4.413568769	28.36184508	29.86953851
H	2.865331266	25.37768216	29.48027571
H	1.803785169	28.0639033	27.74252702
H	0.768623428	25.60821174	37.81468606
H	3.000097085	27.98281326	38.61168372
H	3.725033824	24.72177901	39.14197111
H	10.78849752	31.23750559	34.81459842
H	11.35592937	29.55670757	37.68182508
H	10.05018152	32.65907097	37.79292775
H	8.324540307	18.16876625	34.0684495
H	5.104429967	15.46740463	31.97452334
H	16.41841686	33.35661991	28.49950785
H	16.45471283	32.58632974	31.76746983
H	13.52597181	32.77776278	30.12534128
H	19.67493845	28.82074428	36.05247297
H	19.34975437	29.72140854	32.83512163
H	19.54368752	26.44980695	33.68157721
H	16.73437907	17.06945019	29.28300909
H	12.83589673	19.34386788	40.66936116
H	18.89472344	24.94350247	29.47487298
H	9.586314226	22.71422467	20.78892633
H	6.82607819	24.24474977	21.93086327
H	7.637057939	21.14324053	23.02071368
H	19.93773321	20.46974214	28.48399131
H	10.27643843	22.54438364	43.03794389
H	7.973446199	33.5959764	31.44287346
H	9.337911615	33.56842419	28.41918315
B	10.50189788	22.71581015	32.54839916

100
BP3FeNNH3+ S=5
C	-6.554088017	-1.219268309	4.471619266
C	-7.660178739	0.178144483	2.467165969
C	-10.00645515	1.356400066	2.963549781
C	-11.18431011	1.169661108	5.33529025
C	-10.03123324	-0.195599883	7.301952804
C	-7.706936232	-1.399024728	6.867049342
C	-6.853207098	2.948363942	-1.728472024
C	-5.194836355	5.040872808	-1.541413703
C	-5.68388614	7.344808013	-2.791975877
C	-7.879780033	7.600790315	-4.25541381
C	-9.566748002	5.555099415	-4.458319374
C	-9.051567084	3.267544355	-3.217247405
P	-2.366951903	4.37402436	0.318932859
C	0.223932547	6.140988215	-1.363469531
C	0.585820771	5.159566507	-4.059473776
P	-3.483022268	-2.584363005	3.682431838
C	-3.896713554	-6.147808237	3.705546969
C	-4.604587956	-7.193834013	6.321355016
C	-6.886545646	-2.151577925	-1.971050498
C	-5.146310078	-3.322493812	-3.654152087
C	-5.810822824	-5.469147111	-5.091936988
C	-8.259603648	-6.469689069	-4.931642858
C	-10.03492387	-5.315234587	-3.325969018
C	-9.341579574	-3.218143135	-1.860915369
P	-2.005165724	-1.913030237	-3.799568403
C	-1.885381654	-0.280620551	-6.982900892
C	-4.161473634	1.4873373	-7.272973854
C	0.377351853	-4.520143654	-4.08104689
C	0.254918386	-6.278660433	-1.783799425
Fe	-1.760671067	-0.043977707	0.302129414
N	1.577545266	-0.245690854	0.966976642
N	3.529250638	0.469508127	2.652738965
C	3.009071394	-3.334497352	-4.39741539
C	-2.729860579	6.229727865	3.362338688
C	-2.513742049	9.100605477	3.002098305
C	-5.239001145	5.549373544	4.640300001
C	2.73322996	6.043087174	0.087972421
C	-1.465822768	-2.105702934	6.574130453
C	0.986811208	-3.643187896	6.29069043
C	-1.038790015	0.724471867	7.016704313
C	-5.829752211	-7.024397388	1.743782585
C	-1.740607845	-2.134075282	-9.208144122
H	-5.372939264	6.507133992	6.488979393
H	-5.463022509	3.505375838	4.940981885
H	-6.853577484	6.176023738	3.476389329
H	-10.908703	2.481214193	1.471038412
H	-6.787395496	-2.43334932	8.41063623
H	-11.95426012	-6.085405701	-3.182818484
H	-12.99846987	2.116164458	5.663652843
H	-10.35344099	1.66964107	-3.453209948
H	-2.544484114	-2.853722678	8.201330163
H	-4.347078755	8.925603609	-2.673004388
H	-11.27613379	5.740182972	-5.616768737
H	-2.005804451	-6.857013006	3.16255873
H	-10.7292924	-2.408746976	-0.548260574
H	-10.92841851	-0.309344389	9.166362277
H	-5.937876671	-9.108763424	1.754247888
H	-5.352220307	-6.410068209	-0.178917381
H	-7.726850166	-6.281631083	2.183253515
H	-6.48120128	-6.506960137	6.919285152
H	-3.229451256	-6.744485484	7.822424955
H	-4.724534543	-9.276266859	6.203706336
H	-4.410516862	-6.387659837	-6.312968411
H	-3.433035232	-3.352910844	-9.291386558
H	-0.045434685	-3.345193202	-9.178996986
H	-1.685722639	-1.046290338	-10.99127836
H	3.412316275	-2.113690806	-2.748393123
H	3.164869865	-2.179925707	-6.127100618
H	4.461637733	-4.831067854	-4.506110548
H	0.344788092	1.047529998	8.55133012
H	-2.811967289	1.674393731	7.558063608
H	-0.373135874	1.657920988	5.270385716
H	1.671808585	-7.800832945	-1.97400414
H	-1.617439275	-7.172330819	-1.590603274
H	0.672304087	-5.211978061	-0.038871667
H	-1.149703711	5.571088387	4.568445054
H	-0.119211483	-5.609723838	-5.796111306
H	1.734796937	-3.501309147	4.341050529
H	0.683910785	-5.672674395	6.655447258
H	2.432672798	-3.005286273	7.662646721
H	-0.13027772	0.852122867	-6.91929649
H	-3.993985317	9.811153841	1.712670134
H	-0.657280764	9.717077605	2.286084852
H	-2.80147553	10.04588428	4.842566837
H	-8.774351819	-8.144799006	-6.036928556
H	-0.438660238	8.121521359	-1.440211309
H	3.624347326	4.188143339	-0.266893581
H	2.515610988	6.360733129	2.14264519
H	4.052105734	7.495589262	-0.624066938
H	-3.96877637	2.601049286	-9.028032434
H	-4.368816275	2.800186737	-5.675773546
H	-5.934635791	0.394400962	-7.398769143
H	2.078005218	6.244892917	-5.036938398
H	-1.158422907	5.311494819	-5.184801909
H	1.175572172	3.157711583	-4.002349245
H	-8.262381545	9.376783282	-5.251078384
H	3.2072054	-0.092299894	4.523203121
H	5.246989017	-0.337491859	2.143176203
H	3.842261095	2.423386684	2.706771905
B	-6.325489737	0.332132596	-0.267180819

98
BP3FeNNH S=4
C	8.945243532	24.43023206	36.85390772
C	10.43439686	22.71685895	35.4106804
C	11.82763525	20.89640262	36.79135589
C	11.77223981	20.79555171	39.44213332
C	10.31755131	22.54363909	40.82158427
C	8.893674796	24.36388945	39.51869557
C	13.33387926	22.12719637	31.3034627
C	15.21290009	24.01346997	30.93197466
C	17.6310579	23.43327302	29.9736284
C	18.24565542	20.92242603	29.37655053
C	16.43867284	19.01139513	29.76527665
C	14.03458593	19.61454469	30.71111103
P	14.10761817	27.20959591	31.67534757
C	15.60760152	29.36207901	29.26880402
C	15.30429292	32.14500499	30.03307919
P	7.273848797	26.76016801	34.91777369
C	3.817027582	25.83088006	35.1307874
C	2.715332364	26.15698254	37.79655035
C	8.37895875	21.06714504	31.07877804
C	7.116976962	21.82188843	28.83157619
C	5.195138711	20.34427566	27.72477493
C	4.494458497	18.04165004	28.84180717
C	5.739659517	17.22892796	31.04574563
C	7.643904417	18.7228793	32.13458882
P	8.15995083	24.91561011	27.6683496
C	10.01001728	24.17012638	24.68024661
C	8.361029029	23.05037482	22.57101178
C	5.249349285	26.47935092	26.34098329
C	3.415972895	27.13741782	28.48383257
Fe	9.751151257	26.90155165	31.30014245
N	9.156165315	30.11209241	30.44793076
N	8.587274601	32.03558229	29.2473046
C	5.927407588	28.81320805	24.75312201
C	15.87415873	28.10989167	34.67044066
C	18.73913851	28.34451818	34.26866599
C	15.33336635	26.24666328	36.81658562
C	7.330835378	29.81272011	36.74728748
C	10.04327079	30.80938057	36.92007648
C	5.556369311	31.75533212	35.52168481
C	14.49838519	28.84563764	26.64468684
C	3.410056162	23.11860906	34.20955347
C	12.23526807	22.40411494	25.22468805
H	10.74121846	26.03457364	24.07706303
H	6.64888235	29.3785423	38.67703045
H	15.0853398	29.98265562	35.16967607
H	2.859318157	27.15514156	33.8241117
H	17.64428032	28.88335847	29.23659552
H	4.337102891	25.04904934	25.11484771
H	4.424296745	21.76094854	35.42551097
H	4.083497864	22.82205055	32.26782207
H	1.374917492	22.6495847	34.27216009
H	5.664695971	33.57196932	36.54903442
H	3.561198348	31.15003016	35.5291719
H	6.105361209	32.1014827	33.54231951
H	16.02920131	24.33897908	36.34147068
H	13.30794276	26.06649301	37.23771676
H	16.30974249	26.87157303	38.55427195
H	4.201887317	21.0050751	26.02913879
H	11.56545086	20.55645789	25.92241462
H	13.53695678	23.15835567	26.65614614
H	13.31777123	22.07249257	23.4682254
H	4.181654019	29.62515156	23.93587592
H	7.200909148	28.36164666	23.1654308
H	6.830040945	30.29244977	25.92309681
H	12.62620894	18.10434926	30.92472945
H	7.796649091	25.76108492	40.58979613
H	13.0435474	19.57076162	35.75471072
H	12.44926444	29.24601392	26.6187787
H	14.79528195	26.86399145	26.07680524
H	15.41396317	30.06586026	25.21766393
H	2.974676489	16.90104158	28.01247251
H	4.313849811	28.44539554	29.83937848
H	2.801509545	25.42936995	29.50750477
H	1.713405237	28.07327823	27.71625038
H	0.699725903	25.60309437	37.77389632
H	2.809813002	28.11307397	38.50692486
H	3.682518766	24.90918315	39.1615997
H	10.78424564	31.18485593	35.00500345
H	11.3002637	29.43465205	37.85377504
H	10.09937487	32.58688721	38.01756516
H	8.536234987	18.09526913	33.90098386
H	5.192808679	15.43656619	31.93500728
H	16.22638289	33.37612566	28.61857382
H	16.15974926	32.57360243	31.88481804
H	13.29121869	32.67082506	30.10817879
H	19.64209312	28.89618026	36.07157055
H	19.27247591	29.76898051	32.84489908
H	19.56051553	26.51074306	33.70612286
H	16.90125323	17.04549791	29.28820773
H	12.8962149	19.37026546	40.44811013
H	19.02171492	24.93215655	29.62949415
H	9.543630982	22.71635817	20.87956327
H	6.78543018	24.28505763	21.99083373
H	7.577507	21.20218676	23.14416571
H	20.10881768	20.46303928	28.59281307
H	10.3083937	22.50013949	42.89547366
H	8.756509024	33.70002661	30.35347658
B	10.53068785	22.86580905	32.33564812

96
BP3FeN+ S=1
C	-6.454472994	-1.081027284	4.315505211
C	-7.876609073	0.100002417	2.36227483
C	-10.22039293	1.221382913	3.006183893
C	-11.17035448	1.114717321	5.480872862
C	-9.737919395	-0.036787299	7.393307835
C	-7.377549408	-1.10472256	6.813496393
C	-7.086567489	2.875957196	-1.881730703
C	-5.254504458	4.810651253	-1.507988227
C	-5.464683578	7.117727183	-2.820975614
C	-7.512481524	7.564261909	-4.45200013
C	-9.340043227	5.678205624	-4.824801522
C	-9.095586364	3.345153518	-3.586112497
P	-2.494512196	4.098496621	0.48508136
C	0.276637009	5.845106236	-0.92103929
C	0.981724065	4.92894055	-3.569785264
P	-3.296228508	-2.315430409	3.548843319
C	-3.755622821	-5.879811056	3.66896376
C	-4.285810055	-6.897570309	6.33678652
C	-7.333343045	-2.242927287	-2.162579911
C	-5.371752516	-3.286619251	-3.678714747
C	-5.8109929	-5.50820775	-5.081140982
C	-8.196568053	-6.674355858	-5.059855107
C	-10.15276152	-5.65111262	-3.589355267
C	-9.702606083	-3.486992582	-2.123360535
P	-2.209758814	-1.846304007	-3.513968423
C	-1.897062051	-0.201030956	-6.697635394
C	-3.996411725	1.74567987	-7.101061688
C	0.152240117	-4.49043527	-3.881867865
C	0.072544697	-6.393257206	-1.710568758
Fe	-1.725575073	-0.073474442	0.311663083
N	1.086214582	-0.232855834	0.725176735
C	2.81596595	-3.402523714	-4.248410485
C	-3.114196859	6.062672295	3.440518547
C	-2.954858931	8.925100942	2.973618242
C	-5.656048585	5.413804592	4.660671248
C	2.543788695	5.721571059	0.885285671
C	-1.258888307	-1.791585097	6.42407108
C	1.277099598	-3.165854413	6.109053733
C	-0.872994892	1.005198243	7.035063003
C	-5.829793785	-6.751265822	1.854478962
C	-1.807857529	-2.030155462	-8.949416048
H	-5.924794097	6.582473594	6.367857397
H	-5.783671239	3.421946319	5.228053961
H	-7.239843175	5.812064374	3.360991313
H	-11.30958572	2.215552714	1.546856114
H	-6.243965062	-1.930440284	8.337454695
H	-12.00873337	-6.570795086	-3.535477286
H	-13.00149722	1.975102071	5.924682603
H	-10.4763639	1.844482311	-3.968234019
H	-2.322857033	-2.675704807	7.991411825
H	-4.011130802	8.578009273	-2.614575946
H	-10.92483748	6.001486742	-6.120410988
H	-1.920778114	-6.625661395	3.009303831
H	-11.2110384	-2.763611087	-0.896998194
H	-10.43936495	-0.08232214	9.342377038
H	-5.983592926	-8.831986576	1.909713767
H	-5.448053988	-6.190780609	-0.105280422
H	-7.681612013	-5.958272485	2.394351042
H	-6.082665598	-6.153294112	7.092520126
H	-2.769444672	-6.507190684	7.710007037
H	-4.488078781	-8.974078863	6.228261437
H	-4.279415221	-6.375862277	-6.170199602
H	-3.589190861	-3.101637739	-9.132891448
H	-0.222078726	-3.378633796	-8.889587318
H	-1.590121394	-0.916949922	-10.70349008
H	3.41883394	-2.340146137	-2.555367047
H	2.964307562	-2.140281143	-5.90069442
H	4.170829668	-4.964953061	-4.531274141
H	0.210264158	1.187972555	8.811450922
H	-2.679763939	2.010844351	7.278006195
H	0.216851743	1.933771871	5.521692836
H	1.391575428	-7.962319491	-2.104546421
H	-1.825923311	-7.208311205	-1.454839679
H	0.663787092	-5.494580935	0.072977444
H	-1.577099291	5.496986556	4.737016184
H	-0.422079781	-5.465036957	-5.639192228
H	2.336047321	-2.382613953	4.487965398
H	1.067905025	-5.221326536	5.823873273
H	2.438413786	-2.883716411	7.82122309
H	-0.065496018	0.791473997	-6.547874598
H	-4.440210128	9.566902959	1.654417436
H	-1.106670867	9.562679421	2.262075882
H	-3.279253099	9.915914589	4.783288018
H	-8.508956791	-8.399777863	-6.162593454
H	-0.36778228	7.827455406	-1.055410156
H	3.17753481	3.748549576	1.137318446
H	2.134530706	6.524753799	2.764637209
H	4.136687986	6.802364016	0.078697645
H	-3.68725442	2.746463712	-8.907133425
H	-4.065297912	3.158839749	-5.584968426
H	-5.865167568	0.825039312	-7.196689389
H	2.545472441	6.092643352	-4.317385489
H	-0.613350301	5.078298834	-4.901849436
H	1.628172919	2.949384394	-3.509616384
H	-7.656917071	9.372690135	-5.452166032
B	-7.179645949	0.233169528	-0.524518055

95
BP3Fe+ S=4
C	7.33924277	18.70102273	31.88868064
C	8.363910861	20.91176609	30.77915629
C	7.38657474	21.65228362	28.37472923
C	5.427433296	20.27284213	27.20357902
C	4.471481316	18.07855072	28.34544792
C	5.456965936	17.27795313	30.67965276
C	10.17169658	22.56536716	35.32178202
C	11.50379855	20.85336032	36.88587432
C	11.27006966	20.89263261	39.52821979
C	9.739179842	22.72036628	40.69895427
C	8.415746049	24.47048512	39.20785641
C	8.584714022	24.37564732	36.54832766
P	6.954078789	26.69796767	34.54757256
C	7.006363732	29.83557068	36.18979748
C	5.515084464	31.73989495	34.57874548
P	8.636849676	24.60512055	27.05158079
C	10.56964645	23.68108604	24.20213078
C	8.957725173	22.55707127	22.06947468
C	13.40169775	21.85836582	31.33764973
C	15.14999111	23.88031042	31.03098875
C	17.6056392	23.46034524	30.08824596
C	18.37969748	20.99457767	29.48199725
C	16.69566803	18.96498156	29.81165997
C	14.23410132	19.40172751	30.70314206
P	13.8754313	27.00251216	31.80317999
C	15.56486347	28.02061912	34.79270405
C	18.40198869	28.49031433	34.40495304
Fe	9.567698534	26.06030793	31.13980674
C	15.05872867	29.33779225	29.40199758
C	14.44210726	28.53564508	26.69330761
C	13.94310806	31.94561809	30.02895391
C	3.496613178	25.79772293	34.58308429
C	2.242031557	26.22475757	37.16415917
C	3.135055656	23.06714614	33.69281163
C	5.88061419	26.40265639	25.72471903
C	3.996818016	27.05281289	27.82762139
C	6.859465871	28.78146821	24.37752193
C	12.68998153	21.87216837	24.9872364
C	9.722310257	30.71930677	36.63851295
C	15.12079862	26.1162665	36.92734625
H	14.63971592	29.8264244	35.29675259
H	4.93998222	25.15587367	24.33460814
H	2.633373052	27.09003671	33.1790499
H	11.41328067	25.4822615	23.55713323
H	6.053607279	29.59067162	38.03466719
H	17.13698334	29.40017211	29.62241335
H	11.90961345	20.0951285	25.75047411
H	13.93205883	22.69044814	26.44012588
H	13.86057994	21.39579109	23.32629374
H	5.257116059	29.88251337	23.615299
H	8.13152179	28.34265302	22.78473413
H	7.894790128	30.01832798	25.70790803
H	4.053882077	21.72922949	35.00237484
H	3.920172614	22.72963539	31.79708184
H	1.099283928	22.61114767	33.63373124
H	18.90348043	25.04699521	29.7813242
H	15.93413864	24.25393573	36.45846551
H	13.10345739	25.83119376	37.33159269
H	16.04506745	26.79254658	38.67195654
H	14.63945514	33.37829506	28.67910175
H	14.4450968	32.60133983	31.94400805
H	11.85460353	31.90875899	29.88560874
H	12.78554498	19.48118105	36.00289601
H	4.627119161	20.91776597	25.40524193
H	8.014088539	18.1096953	33.75743082
H	10.71825073	30.96706121	34.82124459
H	10.8008072	29.36184657	37.79478913
H	9.727775345	32.55795739	37.62806426
H	20.28306743	20.66080857	28.73597306
H	12.37751531	28.47050055	26.40868273
H	15.22219943	26.65782422	26.23931224
H	15.24030679	29.90957991	25.33948324
H	10.18681628	22.1416282	20.43307389
H	7.453353883	23.83556359	21.39927197
H	8.087691482	20.75296106	22.6534662
H	4.884758753	28.2847537	29.26791585
H	3.284013319	25.34644499	28.78687094
H	2.360190463	28.08225065	27.0399533
H	12.90995888	17.81183666	30.86483836
H	17.29417831	17.0407925	29.32601737
H	5.554413444	33.6257547	35.47385962
H	3.51488494	31.20655565	34.3332795
H	6.370896076	31.93002974	32.67986551
H	0.224803711	25.69892427	37.03950339
H	2.320207637	28.20577826	37.80401288
H	3.102576933	25.01577126	38.6314238
H	12.31801351	19.52468254	40.68031023
H	4.719985972	15.56403199	31.58105024
H	7.266922951	25.92612037	40.13372206
H	19.24696083	29.075914	36.22283367
H	18.81509038	29.99926632	33.02785102
H	19.38672875	26.75067591	33.80709093
H	9.583530659	22.79227036	42.76476508
H	2.958668619	17.00426409	27.42359416
B	10.57390211	22.33937104	32.31386714

95
AlP3Fe S=3
C	7.232711349	17.75508441	30.89822038
C	8.11192722	20.20143693	30.29271811
C	6.906678789	21.46541427	28.25111468
C	4.878832572	20.36582043	26.91686032
C	4.015943935	17.95072775	27.60809379
C	5.208298764	16.63605095	29.58636305
C	9.819695404	22.31935695	36.05837648
C	10.7687461	20.60914913	37.87548799
C	10.50995	21.05952756	40.48332707
C	9.270769646	23.24971259	41.33997205
C	8.254798074	24.96572753	39.5853122
C	8.531442642	24.49064094	36.97804383
P	7.299533955	26.55561271	34.45753467
C	7.167192654	29.84786146	35.84421003
C	5.7893253	31.58716728	33.97315628
P	8.252904569	24.6030872	27.55887399
C	10.22940126	23.84002146	24.63649756
C	8.692528567	22.88941551	22.37182141
C	14.19100423	21.69206803	31.47155384
C	15.61571411	23.8877087	30.86631046
C	18.08069934	23.7363851	29.86354241
C	19.17817102	21.35323824	29.44923885
C	17.82944702	19.15075676	30.0773498
C	15.3738424	19.33144293	31.08071312
P	13.9278164	26.8655826	31.5078139
C	15.54337162	27.92208691	34.56093859
C	18.38229963	28.44625725	34.30320829
Fe	9.715310711	26.69789775	30.95457012
C	15.22773633	29.27495508	29.2077224
C	14.70064825	28.49481566	26.47358537
C	14.03517174	31.84703864	29.82717085
C	3.800843968	25.66925557	34.51712151
C	2.484833019	26.17439259	37.05001405
C	3.468556414	22.90615471	33.72130681
C	5.607246407	26.51939422	26.09553432
C	3.49542832	26.98224484	28.01746139
C	6.700672184	29.02211917	25.11090386
C	12.32556863	21.96693436	25.32614177
C	9.829765754	30.81841157	36.41880016
C	15.04518312	25.98631004	36.65516522
H	14.57102248	29.70368858	35.05672147
H	4.832507825	25.42901279	24.48988883
H	2.940379849	26.89319906	33.05733264
H	11.11378364	25.66351836	24.12843524
H	6.08327409	29.75764215	37.62961384
H	17.29645354	29.38455541	29.48885507
H	11.52573638	20.14819957	25.96286043
H	13.53714576	22.67383177	26.85823913
H	13.53270868	21.59340542	23.66169934
H	5.185520005	30.25771093	24.37036365
H	8.096654453	28.74393447	23.58536763
H	7.652946757	30.06061061	26.66067015
H	4.436455243	21.62080834	35.05158708
H	4.248977403	22.53430574	31.8331227
H	1.440698859	22.40242553	33.69553473
H	19.14027445	25.44907035	29.36444684
H	15.86433971	24.12708597	36.17647113
H	13.01505411	25.68822842	36.98323301
H	15.90978196	26.62674956	38.4461097
H	14.65074625	33.31451492	28.47157769
H	14.51785882	32.5100585	31.74525232
H	11.94524613	31.71807428	29.71358508
H	11.79807804	18.91552743	37.25108658
H	3.935277195	21.37918796	25.37235691
H	8.09212289	16.71796113	32.4803539
H	10.93068429	30.99541088	34.65326494
H	10.86273919	29.52371106	37.68569524
H	9.755864234	32.70143485	37.32422654
H	21.07939803	21.21657703	28.63449476
H	12.64512321	28.47035504	26.11319192
H	15.44078594	26.59086744	26.05583684
H	15.57119972	29.8412134	25.1331705
H	9.979717413	22.5000828	20.77051662
H	7.274256978	24.26483	21.70382779
H	7.710534271	21.10324637	22.82367761
H	4.209056938	28.12234119	29.61339369
H	2.753109879	25.19750433	28.7960928
H	1.90969676	28.02601429	27.14141459
H	14.33552481	17.58049828	31.49821031
H	18.68667026	17.29024768	29.74642663
H	5.769012633	33.56266053	34.6557197
H	3.813193328	31.00643176	33.6453625
H	6.765300818	31.57180381	32.11999635
H	0.466690546	25.64896369	36.89952759
H	2.557840698	28.17468093	37.63591985
H	3.314991599	25.01269668	38.57297268
H	11.30539242	19.72339102	41.85684805
H	4.530368962	14.75118141	30.1251183
H	7.290601219	26.67198583	40.26471788
H	19.1534912	29.02128013	36.15952596
H	18.82126222	29.97698267	32.95518916
H	19.41572282	26.73201109	33.71106828
H	9.095446524	23.62232312	43.37327391
H	2.411984076	17.0992644	26.60686964
Al	10.53272876	22.32910226	32.31697385

97
AlP3FeN2 S=3
C	4.695011352	20.44269071	27.41661351
C	6.746203245	21.63079555	28.64009969
C	8.127455099	20.40338819	30.58183109
C	7.408546586	17.90856418	31.21199617
C	5.360298886	16.70596137	30.01926718
C	3.991640167	17.98391701	28.13200903
P	7.943798286	24.814557	27.85895494
C	5.116868145	26.52626149	26.47731191
C	5.879323507	28.833156	24.8950291
Fe	9.702838519	27.08465855	31.17894486
N	9.045355554	30.28119267	30.28278949
N	8.624154496	32.32577997	29.71744957
C	14.19063573	21.85077856	31.44355565
C	15.628243	23.98594611	30.70084415
C	18.04184657	23.73446324	29.5927163
C	19.05627234	21.3117493	29.2046875
C	17.68911974	19.16344249	29.96702381
C	15.29512207	19.44549357	31.08428092
P	14.07867702	27.03299533	31.40457816
C	15.79553667	27.97464019	34.42347235
C	15.28907495	26.06531571	36.53840093
C	10.11366498	22.39119678	36.21251577
C	11.08867485	20.52854097	37.85692144
C	10.97237921	20.79822567	40.49756048
C	9.84193559	22.95657638	41.55828077
C	8.798523306	24.8174275	39.97936545
C	8.940677954	24.5234976	37.33142828
P	7.591893485	26.75550983	35.01195575
C	7.557453226	29.9025199	36.72024172
C	5.650012799	31.7727724	35.59329409
C	15.52119568	29.31743801	29.05364169
C	14.46828374	28.81146951	26.40556468
C	15.1997476	32.08894437	29.84362658
C	4.112928459	25.85487392	35.14737919
C	3.720054396	23.14630677	34.20541497
C	2.950098711	26.16924687	37.78651024
C	9.837897246	24.12233142	24.87808015
C	11.99495538	22.27150719	25.41597935
C	18.65216386	28.31772942	34.05370775
C	10.23012502	31.00884494	36.82462641
C	8.205309926	23.12890617	22.69623448
C	3.244176002	27.2267943	28.57190703
H	10.63956443	25.98082794	24.35425373
H	6.962934046	29.45293704	38.6735817
H	14.93706811	29.81138029	34.93381368
H	3.192794349	27.18960638	33.82611292
H	17.56546362	28.87488871	29.03969929
H	4.193597088	25.14055933	25.21212704
H	4.777900409	21.78478555	35.38133674
H	4.35380807	22.87711528	32.24547984
H	1.693967514	22.64205981	34.30358624
H	5.646815383	33.53194492	36.72130563
H	3.700728167	31.0339594	35.59174073
H	6.136842156	32.29541207	33.63903192
H	15.96830299	24.16106514	36.01869034
H	13.27049595	25.88668746	36.99324289
H	16.29151986	26.64799009	38.27604379
H	3.6111457	21.41372459	25.93934845
H	11.26022419	20.43842371	26.08896563
H	13.31384627	22.96680358	26.8585377
H	13.08166318	21.92154881	23.66542966
H	4.17537257	29.66706002	24.01638582
H	7.20241148	28.35929584	23.35659172
H	6.760153204	30.31666472	26.05852214
H	14.22493048	17.74636899	31.62102739
H	7.918602567	26.49021307	40.83370119
H	12.02656861	18.85783787	37.0514389
H	12.40176239	29.12426642	26.35649038
H	14.85018417	26.85429149	25.79852417
H	15.33987457	30.0980064	25.00890778
H	2.372382976	17.07045742	27.21343772
H	4.131973119	28.50783965	29.96206895
H	2.557887941	25.53661569	29.58073355
H	1.585376291	28.21124524	27.76888492
H	0.918172575	25.68734025	37.69303683
H	3.091642978	28.10707409	38.54076608
H	3.8373308	24.86400358	39.1515199
H	10.92968841	31.43665248	34.90635218
H	11.56395609	29.68760512	37.73003388
H	10.24464946	32.78854555	37.91951483
H	8.424478474	16.90728712	32.72342937
H	4.811305098	14.78634166	30.58201628
H	16.25124602	33.3209003	28.52312564
H	15.92791388	32.47448063	31.75766404
H	13.20782507	32.68371489	29.79081818
H	19.51463298	28.86436861	35.87753913
H	19.14419752	29.79532896	32.66810008
H	19.54922252	26.5308214	33.45608753
H	18.47818055	17.26848182	29.66260405
H	11.78803981	19.3407366	41.72895895
H	19.12676102	25.3965284	28.99268101
H	9.416032894	22.81999642	21.02061432
H	6.677978463	24.42976719	22.12562978
H	7.351777323	21.2894014	23.18762185
H	20.91487469	21.10661764	28.30962061
H	9.766556305	23.19531304	43.61794998
Al	10.615529	22.54457829	32.4648846

97
AlP3FeN2- S=2
C	4.812692157	20.39577637	27.27894319
C	6.83622224	21.54850364	28.57818848
C	8.091879115	20.28002497	30.58864544
C	7.28231666	17.80822729	31.18428523
C	5.262669965	16.64578493	29.90088339
C	4.011881023	17.95310881	27.95610198
P	8.112594293	24.78169089	27.8965208
C	5.263129168	26.43605352	26.4321021
C	6.049026583	28.75180707	24.87170043
Fe	9.517475282	26.94454103	31.24255115
N	8.996825497	30.07784869	30.34838377
N	8.604643073	32.15634334	29.76745172
C	14.08665355	21.86502143	31.4908555
C	15.41066749	24.04977917	30.65647716
C	17.78636882	23.84790161	29.46165813
C	18.8794828	21.4564324	29.06747071
C	17.6214562	19.27523869	29.91570452
C	15.26064024	19.49726828	31.12038414
P	13.71003302	27.07314256	31.33739273
C	15.6289422	27.9831175	34.30393773
C	15.17350497	26.09972384	36.44714417
C	10.01025539	22.28217092	36.3227794
C	10.84961126	20.35713336	37.97008202
C	10.77754845	20.64412607	40.61421895
C	9.834784867	22.89284536	41.6731799
C	8.933440303	24.82649251	40.08522413
C	9.019177178	24.51798716	37.43903496
P	7.858513055	26.85642499	35.064184
C	7.751703845	29.94951928	36.91212451
C	5.925359125	31.84855609	35.69371414
C	15.24062615	29.38033565	29.02651278
C	14.18375524	28.96113393	26.36997358
C	14.95408887	32.14346486	29.86822137
C	4.325853351	26.00532635	35.20448294
C	3.878541947	23.32759765	34.21198554
C	3.120166504	26.30538274	37.82460712
C	9.943935448	23.99179859	24.86031861
C	12.1244224	22.17902777	25.42524279
C	18.48247968	28.30642508	33.88854569
C	10.41182597	31.06339189	37.11602974
C	8.331851657	22.93475382	22.6940783
C	3.358358924	27.13927542	28.49556021
H	10.73793223	25.83635271	24.28649193
H	7.062976148	29.49827157	38.83628712
H	14.81358962	29.82759415	34.8522172
H	3.44684724	27.36583468	33.8814989
H	17.28089732	28.92077882	28.99567056
H	4.353171232	25.05623975	25.14989457
H	4.787632499	21.90858718	35.44337645
H	4.662817977	23.05632368	32.30971163
H	1.830745892	22.90490749	34.13843173
H	5.830149053	33.59083256	36.85090494
H	3.985107384	31.10389628	35.52290746
H	6.56456088	32.39213392	33.78694267
H	15.87912493	24.19955319	35.94699602
H	13.16169119	25.89264954	36.90486796
H	16.1669888	26.71716351	38.18196189
H	3.803776823	21.39076064	25.76303134
H	11.41053111	20.35215015	26.13673035
H	13.42502453	22.92404096	26.85911218
H	13.22205471	21.80726195	23.6829134
H	4.361947121	29.60631288	23.97083397
H	7.393595073	28.26970014	23.35263841
H	6.927866398	30.21702702	26.06382849
H	14.27911649	17.76364298	31.71760185
H	8.210015344	26.57556255	40.93671772
H	11.64587761	18.60752286	37.17617027
H	12.12354179	29.29311723	26.34991224
H	14.53355488	27.00830606	25.72850982
H	15.07663572	30.26298705	24.99528285
H	2.404719969	17.08347007	26.9714564
H	4.232837252	28.41862379	29.89441108
H	2.670683805	25.44988293	29.50437728
H	1.70310623	28.11855418	27.66977067
H	1.095632977	25.78045272	37.72566862
H	3.219688931	28.2492174	38.57283095
H	4.029281622	25.02778803	39.20404295
H	11.15906337	31.45992635	35.21010487
H	11.72744952	29.75356034	38.0656946
H	10.38653388	32.85661727	38.19604035
H	8.197066941	16.78241591	32.74455084
H	4.635226086	14.74084272	30.44033406
H	16.01781382	33.39883828	28.57279521
H	15.68935485	32.47323719	31.7915903
H	12.96178651	32.74824714	29.83959202
H	19.39441616	28.85958949	35.69138599
H	18.96185407	29.76690937	32.47846228
H	19.35459396	26.50824484	33.28389191
H	18.46578773	17.40292449	29.60238225
H	11.48797398	19.13385505	41.85136785
H	18.7895923	25.53317072	28.78644197
H	9.541830073	22.62404883	21.01341446
H	6.774205207	24.19502541	22.11334467
H	7.514029209	21.08567192	23.21418384
H	20.70784007	21.30096464	28.09829253
H	9.804579484	23.14779021	43.7340642
Al	10.47620327	22.54429105	32.53688883

98
AlP3FeNH2 S=4
C	-6.384364154	-1.027122846	4.931370738
C	-8.089250506	-0.302492242	2.989956814
C	-10.57260954	0.35515135	3.715303625
C	-11.32422921	0.355330874	6.264782285
C	-9.588682053	-0.32548454	8.158095119
C	-7.11967927	-1.041528228	7.493582372
C	-7.139772728	3.557740149	-1.933870136
C	-5.142456926	5.338383732	-1.701760745
C	-5.180960096	7.662147833	-3.00986319
C	-7.242725008	8.254697919	-4.574036754
C	-9.265901711	6.54496253	-4.799392264
C	-9.201271188	4.232867487	-3.492431214
P	-2.576896697	4.364245028	0.44899704
C	0.330159722	6.050797256	-0.756920354
C	1.131275101	4.899825539	-3.296236067
P	-3.226839655	-1.990393735	3.78171238
C	-3.608445281	-5.572462218	3.864248059
C	-4.109012947	-6.667947796	6.501111435
C	-7.47662775	-2.635810799	-2.893125358
C	-5.430228201	-3.852603567	-4.132513581
C	-5.800109967	-6.030431678	-5.626257052
C	-8.244854335	-7.022957417	-5.920974961
C	-10.30958801	-5.819209429	-4.760078402
C	-9.916575993	-3.652281258	-3.27255213
P	-2.340412589	-2.305484781	-3.617960052
C	-1.931676164	-0.480659401	-6.691093162
C	-3.948129223	1.573527709	-6.956546772
C	0.057020596	-4.920128757	-4.055365512
C	0.050387658	-6.678534042	-1.757560578
Fe	-1.654470348	-0.012657386	0.139361633
N	1.883142328	-0.520198141	0.568174508
C	2.701646967	-3.87887265	-4.632502991
C	-3.353872714	6.283945997	3.39144236
C	-3.292864796	9.14736297	2.937560378
C	-5.910462414	5.479568951	4.483044551
C	2.44308141	5.953521714	1.231914356
C	-1.112083043	-1.463583442	6.617904069
C	1.442605592	-2.810228741	6.360411876
C	-0.755484162	1.37079033	7.067352753
C	-5.672887934	-6.392146047	2.010511759
C	-1.930419497	-2.182516522	-9.039523859
H	2.747011733	-2.212274039	0.918289738
H	-6.328307318	6.580651898	6.208149082
H	-5.957981467	3.463635567	4.981115888
H	-7.454049302	5.815558478	3.116986095
H	-11.94368711	0.951496006	2.272238829
H	-5.780267842	-1.568487809	8.985228248
H	-12.21932634	-6.598137534	-4.987425684
H	-13.2519086	0.918261392	6.786046231
H	-10.76795998	2.89228443	-3.755806125
H	-2.141626628	-2.280432681	8.246222497
H	-3.607704508	9.004467549	-2.857539925
H	-10.87486556	7.006658529	-6.02613822
H	-1.770395598	-6.283216563	3.166137872
H	-11.55115886	-2.779821158	-2.331442059
H	-10.15541281	-0.29794934	10.15309601
H	-5.824406176	-8.47556155	1.966862865
H	-5.291841667	-5.740462651	0.07548889
H	-7.534922021	-5.619472935	2.552668518
H	-5.901811248	-5.938145012	7.284162922
H	-2.587940256	-6.264088755	7.869407327
H	-4.289855958	-8.747256925	6.368014244
H	-4.203227133	-6.988207243	-6.538072588
H	-3.775447938	-3.128313113	-9.271714509
H	-0.448783501	-3.648341179	-9.010070587
H	-1.612327566	-1.011097968	-10.74142633
H	3.277939739	-2.536653089	-3.142984947
H	2.782515908	-2.887987192	-6.46519908
H	4.086559221	-5.442874249	-4.703088041
H	0.472380511	1.700936824	8.72721638
H	-2.574050769	2.330451842	7.402493793
H	0.160932857	2.233915183	5.402887644
H	1.426231115	-8.229224411	-2.017728623
H	-1.826100945	-7.530108889	-1.448476971
H	0.56857324	-5.635979693	-0.026801986
H	-1.845404497	5.76724385	4.740914689
H	-0.607996707	-6.013123676	-5.711047174
H	2.535685549	-1.929722188	4.817741505
H	1.250953347	-4.851367292	5.963380415
H	2.532335065	-2.614171545	8.133849933
H	-0.057629088	0.424256745	-6.480936719
H	-4.75781262	9.715395749	1.563081303
H	-1.449752537	9.842260623	2.256826222
H	-3.701242172	10.14036681	4.731418815
H	-8.535103041	-8.738515052	-7.048723833
H	-0.197077649	8.047939203	-1.079895338
H	2.762927006	4.001908939	1.900195217
H	2.011154266	7.121905367	2.904858667
H	4.235157835	6.663709141	0.423909036
H	-3.684365028	2.600907557	-8.757402865
H	-3.884426555	2.961210301	-5.413184761
H	-5.866322191	0.75391569	-6.958364688
H	2.852133418	5.839561779	-4.019052534
H	-0.368421007	5.108763109	-4.732478952
H	1.537265754	2.859012021	-3.091951003
H	-7.266074464	10.04587861	-5.618357997
H	3.275280894	0.74190648	0.114763068
Al	-6.56227998	0.113908912	-0.440669017

98
AlP3FeNH2+ S=5
C	-6.459626277	-1.073097993	4.976283859
C	-8.077717507	-0.281909345	2.989010062
C	-10.51205137	0.598149344	3.65068066
C	-11.30401292	0.704283923	6.183970036
C	-9.658377042	-0.065669873	8.122791255
C	-7.235712234	-0.966001544	7.524810097
C	-7.05874883	3.479445016	-1.934072337
C	-5.137443483	5.337882954	-1.68550532
C	-5.310204136	7.688586992	-2.934534926
C	-7.430304893	8.235194055	-4.433624433
C	-9.378228923	6.445137747	-4.671034507
C	-9.177498433	4.099067318	-3.441962298
P	-2.448034382	4.539806255	0.344429044
C	0.389550035	6.14350722	-1.05448608
C	1.032344159	4.9773062	-3.628136227
P	-3.354071136	-2.24110937	3.98333671
C	-3.786056861	-5.790179456	3.948369218
C	-4.459761235	-6.838518257	6.569079215
C	-7.515639256	-2.826140235	-2.930557053
C	-5.371737398	-3.893875185	-4.14087184
C	-5.575196652	-6.10721314	-5.61350518
C	-7.94024938	-7.27617505	-5.906199192
C	-10.09448993	-6.223053352	-4.763370305
C	-9.874542815	-4.023147571	-3.291001526
P	-2.392525566	-2.149085377	-3.691338118
C	-2.051373307	-0.350659471	-6.772307922
C	-4.13727947	1.628460158	-7.072700678
C	0.172681284	-4.606029817	-3.966697672
C	0.218732021	-6.310942625	-1.622560433
Fe	-1.764885156	0.007645832	0.327464973
N	1.695192057	-0.463362738	0.803983984
C	2.744865004	-3.423089603	-4.622655628
C	-3.086714572	6.326279642	3.368283766
C	-2.960331578	9.200931037	3.006607191
C	-5.637551945	5.523240522	4.479098803
C	2.65373863	6.072719969	0.758116551
C	-1.198999107	-1.710600883	6.7594181
C	1.246709022	-3.257405975	6.549354253
C	-0.702961114	1.122640943	7.100334143
C	-5.770720946	-6.55745362	1.988609833
C	-2.005182732	-2.11801261	-9.072244467
H	2.866140068	-1.882342974	0.213642988
H	-5.95499759	6.497273401	6.296781017
H	-5.749879156	3.475709027	4.816734281
H	-7.206362897	6.029152333	3.200054676
H	-11.81059558	1.275037907	2.1776278
H	-5.968752906	-1.553398346	9.054936465
H	-11.93871524	-7.14072137	-4.994806954
H	-13.19363512	1.413607745	6.655110887
H	-10.68957792	2.701934206	-3.728578951
H	-2.265265739	-2.399035673	8.422267494
H	-3.796374765	9.09527078	-2.779031253
H	-11.03549795	6.867274219	-5.842882028
H	-1.921692741	-6.530247233	3.359751652
H	-11.57420596	-3.272094816	-2.364699349
H	-10.26059686	0.037688698	10.10318078
H	-5.969459664	-8.634950501	1.96006552
H	-5.276897713	-5.941091095	0.068700994
H	-7.639386082	-5.745982541	2.440998931
H	-6.280627638	-6.068910281	7.237860853
H	-3.012508806	-6.455279907	8.020052514
H	-4.671108206	-8.912568278	6.440887753
H	-3.915433181	-6.954275321	-6.518105742
H	-3.84133135	-3.075045513	-9.31787107
H	-0.515196036	-3.572289151	-8.994359404
H	-1.663408753	-0.978609796	-10.78874697
H	3.20713926	-1.79135455	-3.408797605
H	2.813516865	-2.757199247	-6.595446564
H	4.25858477	-4.845195446	-4.40307701
H	0.51889612	1.451101801	8.761889075
H	-2.471631392	2.188074206	7.37836955
H	0.273902575	1.917926517	5.434003874
H	1.631084987	-7.828449402	-1.866004402
H	-1.634057526	-7.211941369	-1.310615781
H	0.709374845	-5.246427768	0.101875136
H	-1.553895344	5.717207681	4.653953272
H	-0.421960728	-5.785904895	-5.587417511
H	2.281693129	-2.79347254	4.799991308
H	0.896484188	-5.312745817	6.562519975
H	2.492163267	-2.825924807	8.169280408
H	-0.2054189	0.611056174	-6.584370879
H	-4.468762001	9.864166329	1.725771605
H	-1.127391714	9.864368529	2.272397566
H	-3.258422647	10.13424788	4.850930765
H	-8.09784498	-9.014031453	-7.023053793
H	-0.184452389	8.134707868	-1.337039821
H	3.33838074	4.118172449	0.986325548
H	2.221734008	6.858611715	2.640276221
H	4.22408215	7.194162825	-0.037760508
H	-3.913142833	2.608460792	-8.902658554
H	-4.099859113	3.058722059	-5.569075829
H	-6.027013163	0.745876795	-7.050010737
H	2.661870122	5.968059377	-4.477054119
H	-0.563350037	5.116887042	-4.963239079
H	1.553404015	2.967709069	-3.400048173
H	-7.556867411	10.05451844	-5.416733667
H	2.602243593	0.503619574	2.215726569
Al	-6.859435635	-0.022174047	-0.551214216

99
AlP3FeNH3+ S=4
C	-6.548169395	-1.036490218	5.090109623
C	-8.248337101	-0.362135778	3.128167604
C	-10.72350228	0.348051649	3.830074252
C	-11.46545033	0.43029631	6.380690527
C	-9.738053565	-0.22149669	8.291594822
C	-7.275634588	-0.979668043	7.652699203
C	-6.989813511	3.371526536	-1.818226456
C	-5.058500174	5.226067859	-1.661753353
C	-5.229773612	7.5322405	-2.990236494
C	-7.359525201	8.029019265	-4.493421037
C	-9.315206556	6.237436058	-4.650328777
C	-9.115437937	3.938744843	-3.334366961
P	-2.39298477	4.425474044	0.393019572
C	0.420093679	6.117646318	-0.984981953
C	1.108590829	4.991360094	-3.56387798
P	-3.42463351	-2.033107215	3.930450835
C	-3.758132378	-5.612796533	3.934373906
C	-4.365785154	-6.68421078	6.561459839
C	-7.462199691	-2.77891409	-2.820561764
C	-5.379916133	-3.766201508	-4.194598643
C	-5.658238777	-5.872779385	-5.808763023
C	-8.040421872	-7.008223223	-6.090938819
C	-10.13883046	-6.029662559	-4.788760665
C	-9.839756736	-3.943278296	-3.173088284
P	-2.349878227	-2.095362352	-3.739286139
C	-1.947173808	-0.296798497	-6.816009729
C	-4.038684899	1.680573135	-7.111169833
C	0.088225644	-4.689124855	-4.080784218
C	0.01566205	-6.470720859	-1.799718478
Fe	-1.863965387	-0.051553619	0.2842167
N	2.038555295	-0.552697651	0.857580396
C	2.755001495	-3.713281618	-4.674373653
C	-3.094103401	6.316859358	3.353821692
C	-3.067367556	9.181740868	2.907451371
C	-5.628904558	5.471375098	4.473930402
C	2.66423039	6.143968314	0.853868974
C	-1.246161002	-1.522784782	6.727290866
C	1.190096607	-3.099303927	6.654213267
C	-0.715153627	1.29371596	7.125856785
C	-5.745326806	-6.466896054	2.013527762
C	-1.848571678	-2.003831577	-9.15868054
H	2.657109902	-2.389067368	0.960377719
H	-5.994884039	6.492120118	6.256979605
H	-5.688102119	3.433039011	4.876942846
H	-7.202131801	5.883620744	3.166224799
H	-12.09290744	0.911271295	2.3744201
H	-5.953400771	-1.490806837	9.164234445
H	-11.99795248	-6.920328281	-5.009097063
H	-13.38422156	1.028642185	6.888514741
H	-10.63181655	2.533824169	-3.552301517
H	-2.363610867	-2.205283942	8.356971787
H	-3.71333264	8.942146271	-2.894232737
H	-10.97942978	6.623042234	-5.825375605
H	-1.884196795	-6.308784558	3.314611764
H	-11.49155123	-3.253550933	-2.120365319
H	-10.30794206	-0.140826171	10.28278035
H	-5.876929224	-8.550269983	2.010961514
H	-5.307471592	-5.853177256	0.079264563
H	-7.631224355	-5.709862316	2.48751454
H	-6.202279593	-5.969030696	7.247381293
H	-2.922476584	-6.260158125	8.004592665
H	-4.517566068	-8.763820375	6.434676223
H	-4.043959125	-6.670553729	-6.832537274
H	-3.676530224	-2.959403722	-9.461235143
H	-0.352987614	-3.454107568	-9.099670062
H	-1.488452238	-0.819651703	-10.84107726
H	3.593042123	-2.635419625	-3.100056038
H	2.810342125	-2.492204841	-6.362469787
H	4.030765057	-5.326453891	-5.034736867
H	0.46162419	1.586857837	8.826767152
H	-2.47633492	2.379405198	7.36380732
H	0.313581155	2.117062078	5.502060471
H	1.398918904	-8.018123104	-2.023908028
H	-1.868944816	-7.326904748	-1.565862979
H	0.456599408	-5.47329695	-0.017419496
H	-1.558468481	5.808889634	4.679337963
H	-0.549426535	-5.777049639	-5.747254327
H	2.55431069	-2.417366016	5.231805068
H	0.849456464	-5.121734189	6.285340615
H	2.162421174	-2.964789442	8.4984707
H	-0.109995289	0.677347766	-6.58608675
H	-4.56654399	9.741063899	1.567665778
H	-1.245227477	9.899456964	2.195886334
H	-3.449632697	10.16238212	4.711461418
H	-8.254057302	-8.661926342	-7.321413204
H	-0.186663368	8.095407234	-1.281498881
H	3.3856409	4.223621057	1.234023291
H	2.192445143	7.009744452	2.690386089
H	4.248977403	7.235016815	0.042949696
H	-3.738692765	2.767827066	-8.868086014
H	-4.108151232	3.010781596	-5.518960292
H	-5.911333578	0.770254262	-7.235105632
H	2.745494283	5.987087029	-4.392806348
H	-0.479546352	5.129334668	-4.907660344
H	1.606172728	2.966017764	-3.406945673
H	-7.489861502	9.812166735	-5.540888674
H	3.028053693	0.278861216	-0.592015293
H	2.621339276	0.318551134	2.492061221
Al	-6.744816186	-0.088664061	-0.302327836

97
AlP3FeNH S=5
C	-5.586654062	-5.902461314	-5.502432747
C	-5.27029123	-3.691243631	-4.045565392
C	-7.325810597	-2.570498084	-2.725756093
C	-9.720227779	-3.726619305	-2.998071299
C	-10.05940527	-5.921691167	-4.455966665
C	-7.983104589	-7.028069126	-5.691431817
P	-2.215252248	-2.052679108	-3.722575291
C	0.297303054	-4.552059239	-3.993928625
C	2.892059552	-3.2963589	-4.321578791
Fe	-1.805553953	-0.078650402	0.374252702
N	1.503587055	-0.192177589	0.786284809
H	3.073775617	-0.270926256	1.925037557
C	-7.160361294	3.636685348	-1.825050257
C	-5.086216787	5.344281567	-1.820214448
C	-5.149405449	7.618003831	-3.211568778
C	-7.306318071	8.23405833	-4.630947746
C	-9.397889633	6.593997144	-4.637792334
C	-9.310268702	4.329477846	-3.250937442
P	-2.391318031	4.356531165	0.150949434
C	-3.001746816	6.210908082	3.164316176
C	-5.509419065	5.408271473	4.368786039
C	0.452060286	6.013832323	-1.20270108
C	2.671237494	5.93153286	0.661636583
C	1.164624988	4.785703088	-3.727634088
C	-8.317253523	-0.280994717	3.14551718
C	-10.7763428	0.439875332	3.895109176
C	-11.5439042	0.336322119	6.438281821
C	-9.851881219	-0.512841437	8.30306168
C	-7.408229112	-1.290773656	7.614411461
C	-6.657773511	-1.175774372	5.059513067
P	-3.519416503	-2.179825552	3.876448131
C	-1.29640882	-1.725140436	6.634966406
C	-0.661802879	1.087117871	6.909942346
C	-3.887741134	-5.75088827	3.817365843
C	-5.858288965	-6.57408132	1.870165579
C	-4.521332292	-6.858543685	6.423150783
C	-1.966282719	-0.322468537	-6.851100053
C	-1.872185696	-2.101651361	-9.136037842
C	-4.122730469	1.58704492	-7.123793204
C	1.093393651	-3.336396527	6.307013884
C	0.21935563	-6.239526095	-1.641712807
C	-2.934474455	9.08002069	2.751734159
H	-5.833601583	6.483538872	6.129466555
H	-5.558357302	3.384919025	4.843778152
H	-7.116939167	5.773954267	3.086909214
H	-12.11315019	1.162827859	2.478600702
H	-6.098510951	-1.949917691	9.080967443
H	-11.93415911	-6.799242189	-4.59897547
H	-13.45029772	0.949842495	6.979348207
H	-10.94141416	3.043606139	-3.340706992
H	-2.32874542	-2.361617206	8.34176894
H	-3.522056451	8.902883431	-3.228508283
H	-11.08184538	7.071022601	-5.752092026
H	-2.006843801	-6.430150329	3.213216619
H	-11.3581857	-2.943613171	-1.986608613
H	-10.43219722	-0.56712949	10.29338549
H	-6.048992568	-8.654184134	1.886343524
H	-5.355835353	-5.990685068	-0.056019042
H	-7.730349939	-5.75412915	2.295845288
H	-6.395921719	-6.208957885	7.070901659
H	-3.124853025	-6.383615823	7.897105042
H	-4.596087968	-8.943251761	6.281903203
H	-3.970174768	-6.780416737	-6.458428191
H	-3.650697667	-3.177793702	-9.32463251
H	-0.289436124	-3.45747695	-9.06490855
H	-1.642969475	-0.970725859	-10.87940469
H	3.232841425	-2.009759648	-2.703049144
H	3.030111605	-2.201245597	-6.092201156
H	4.391052683	-4.752676345	-4.358991589
H	0.623842061	1.392507063	8.529787242
H	-2.372314945	2.237832585	7.213082764
H	0.297199119	1.752959095	5.176044919
H	1.690118142	-7.719432991	-1.756526898
H	-1.629168805	-7.180874271	-1.423825494
H	0.592903464	-5.073795617	0.053294056
H	-1.431148183	5.650870735	4.425812305
H	-0.15594776	-5.70176295	-5.683075448
H	1.941497071	-2.974009416	4.432768387
H	0.716950757	-5.380706038	6.471070459
H	2.497900475	-2.831939805	7.769754509
H	-0.155556586	0.70767976	-6.700993437
H	-4.461256008	9.679513629	1.458607793
H	-1.12176411	9.755435266	1.977762805
H	-3.233625661	10.05781035	4.574856895
H	-8.226042112	-8.768497447	-6.791180617
H	-0.105180267	8.002136021	-1.539943496
H	3.118276778	3.937960606	1.089975137
H	2.272399456	6.929338495	2.449716238
H	4.356516048	6.822183464	-0.194488724
H	-3.940233947	2.61241221	-8.935203417
H	-4.131272031	2.986765067	-5.588965197
H	-5.983502219	0.641915401	-7.102169068
H	2.810848572	5.759571562	-4.56943716
H	-0.405429404	4.874416282	-5.098471661
H	1.676411958	2.787710765	-3.402790165
H	-7.352030547	9.990711839	-5.73170377
Al	-6.677757365	0.227963333	-0.22812018

97
AlP3FeNH+ S=6
C	-5.535482168	-6.129591277	-5.404907761
C	-5.285216287	-3.849506305	-4.045890425
C	-7.397748691	-2.716284786	-2.833092538
C	-9.765726715	-3.932616461	-3.077076969
C	-10.03042443	-6.193528271	-4.445272705
C	-7.908296001	-7.302583973	-5.594313122
P	-2.260095449	-2.176422155	-3.751815023
C	0.285261719	-4.63816272	-3.949176131
C	2.873186857	-3.414512136	-4.412079665
Fe	-1.891356968	-0.068459109	0.331393713
N	1.403582748	-0.047277168	0.538571948
H	3.074251828	-0.546625961	1.386174591
C	-7.216129002	3.691294654	-1.988517237
C	-5.186496994	5.438225522	-1.759059131
C	-5.246125412	7.78623292	-3.022106725
C	-7.344808013	8.438245128	-4.510725259
C	-9.386373642	6.75472969	-4.7341438
C	-9.306591295	4.408356905	-3.491936106
P	-2.516926238	4.496253736	0.256165606
C	-3.095125743	6.265279283	3.307296634
C	-5.616277408	5.478353857	4.49098707
C	0.363180797	6.056400294	-1.103152197
C	2.588422136	5.953659664	0.752095884
C	1.029399966	4.884605685	-3.668047243
C	-8.114863854	-0.189418589	3.013534927
C	-10.51619932	0.735303777	3.73817498
C	-11.30717065	0.717559249	6.274057061
C	-9.686930804	-0.213888653	8.160967503
C	-7.297247386	-1.160289957	7.502802346
C	-6.526339279	-1.160276728	4.949876826
P	-3.445138928	-2.408365251	3.968303939
C	-1.20132347	-1.855472958	6.654776405
C	-0.674101217	0.979932605	6.92833883
C	-3.90122622	-5.945250382	3.915085471
C	-5.922195724	-6.683691105	1.98249468
C	-4.522110859	-7.00347812	6.544287898
C	-1.981903195	-0.398452535	-6.836928997
C	-1.904887407	-2.188094993	-9.116484845
C	-4.11795891	1.533971961	-7.105273888
C	1.229943372	-3.394156006	6.284545041
C	0.247518219	-6.27785919	-1.561835973
C	-2.97170395	9.140805621	2.945627619
H	-5.915880259	6.523582168	6.271417113
H	-5.694277744	3.446956844	4.921154878
H	-7.214573757	5.911116259	3.219959162
H	-11.78974057	1.548488837	2.312425745
H	-6.042435218	-1.869806531	8.991598514
H	-11.88358626	-7.11112448	-4.588744492
H	-13.17243617	1.460656256	6.787272663
H	-10.89521225	3.095465894	-3.75673398
H	-2.184895687	-2.540470336	8.370358607
H	-3.661780911	9.113425379	-2.881692515
H	-11.02364559	7.259432076	-5.901098821
H	-2.048534939	-6.680055272	3.287354355
H	-11.44202151	-3.143638792	-2.137707336
H	-10.28050512	-0.200834424	10.14642527
H	-6.142108823	-8.758508355	1.948832988
H	-5.441560889	-6.058424191	0.061493578
H	-7.775030624	-5.853311427	2.466546139
H	-6.343273949	-6.26301917	7.243112401
H	-3.056074552	-6.60326814	7.971906072
H	-4.705960425	-9.079994234	6.412366116
H	-3.893111736	-7.018575142	-6.301433523
H	-3.696039756	-3.240598751	-9.310476571
H	-0.338718292	-3.561164333	-9.047628894
H	-1.657752802	-1.059582671	-10.85657679
H	3.308077091	-2.0527358	-2.890271871
H	2.967189394	-2.411583454	-6.23714504
H	4.354410893	-4.886310218	-4.430421347
H	0.593604553	1.32193902	8.55215593
H	-2.424325878	2.067271573	7.238367299
H	0.273093772	1.700836669	5.210802651
H	1.703633463	-7.768567761	-1.684380933
H	-1.59953412	-7.206300536	-1.289832573
H	0.664114014	-5.103211094	0.114260401
H	-1.52783602	5.647677098	4.546168962
H	-0.215425	-5.827493988	-5.596202848
H	2.131972017	-2.910233048	4.466664405
H	0.900293876	-5.452903025	6.319752528
H	2.585254955	-2.947645846	7.808102721
H	-0.157319701	0.60590478	-6.666706246
H	-4.520058616	9.810055911	1.716071641
H	-1.163358872	9.799683204	2.150589599
H	-3.203089576	10.07247084	4.800261538
H	-8.096773506	-9.085172083	-6.632502203
H	-0.186294872	8.05258226	-1.398401119
H	3.068191476	3.967154985	1.167833743
H	2.199335084	6.939682856	2.547195871
H	4.258943818	6.861633387	-0.109477504
H	-3.912560797	2.55920886	-8.912220568
H	-4.118969914	2.935630968	-5.571513576
H	-5.987833471	0.608076075	-7.107025664
H	2.65581166	5.889278584	-4.506541405
H	-0.558228879	5.012113066	-5.014730337
H	1.564855755	2.883111699	-3.42076335
H	-7.380242268	10.25908319	-5.49854747
Al	-7.029775549	0.239103268	-0.557444643

96
AlP3FeN S=2
C	-5.52021507	-6.039946449	-5.380800525
C	-5.350963639	-3.786877002	-3.966937667
C	-7.532512621	-2.656061104	-2.883831685
C	-9.883910187	-3.842820454	-3.318379878
C	-10.06994428	-6.090910473	-4.722884812
C	-7.881410867	-7.201829444	-5.737888844
P	-2.353179579	-2.077287122	-3.40151649
C	0.182479514	-4.573409365	-3.737369957
C	2.80789115	-3.383501731	-4.022707264
Fe	-1.88616589	-0.06444533	0.279341207
N	1.004058738	-0.25068162	0.690439789
C	-7.32861684	3.665350604	-1.927201293
C	-5.185412291	5.280486303	-1.803594307
C	-5.139091324	7.616605434	-3.084556505
C	-7.245253461	8.383097251	-4.510891555
C	-9.401958214	6.836439558	-4.623825368
C	-9.430107574	4.508656009	-3.340610616
P	-2.564280885	4.098774411	0.182643921
C	-3.169378752	6.021665238	3.1791921
C	-5.734407969	5.3679296	4.346360659
C	0.361442249	5.743225431	-1.047433622
C	2.550544466	5.519549887	0.838059525
C	1.119186523	4.772393747	-3.663334266
C	-8.282323825	-0.283001606	3.01655471
C	-10.72796581	0.412438398	3.829278677
C	-11.39197589	0.414777879	6.40322929
C	-9.601543529	-0.29601615	8.231626252
C	-7.167540364	-1.046724975	7.479018253
C	-6.518408098	-1.040218648	4.894762963
P	-3.396484149	-2.034891116	3.680235977
C	-1.155801857	-1.599307353	6.431072515
C	-0.707231895	1.194439198	7.019905509
C	-3.817067267	-5.617537856	3.765407823
C	-5.898519345	-6.45926156	1.944753069
C	-4.302052251	-6.689783582	6.417693254
C	-1.99505191	-0.37696068	-6.564392694
C	-1.81302026	-2.15230358	-8.849797245
C	-4.122840073	1.541956054	-6.956091348
C	1.342094839	-2.995427572	5.980847154
C	0.105862458	-6.464977982	-1.555735937
C	-2.953747772	8.889447479	2.799861704
H	-6.0324877	6.490757626	6.081875692
H	-5.883588619	3.361945624	4.852410421
H	-7.297948474	5.793934342	3.029217765
H	-12.14080822	1.032563367	2.437926237
H	-5.783096762	-1.59063162	8.922128402
H	-11.91438501	-6.998957895	-4.999412217
H	-13.29182529	1.004436683	6.991004038
H	-11.11522172	3.303139237	-3.505527016
H	-2.1368494	-2.470469211	8.060398167
H	-3.464075873	8.835688549	-3.022397743
H	-11.04666813	7.432975076	-5.738693867
H	-1.987721662	-6.339647565	3.067227716
H	-11.61385053	-3.040457856	-2.493043879
H	-10.09568424	-0.263716951	10.24556597
H	-6.088397137	-8.539507993	1.983471668
H	-5.498628729	-5.893054257	-0.010227198
H	-7.745537668	-5.63441311	2.462347168
H	-6.077980967	-5.941174243	7.220297738
H	-2.759279835	-6.309425175	7.767020075
H	-4.508803408	-8.766386623	6.286474451
H	-3.824452316	-6.927248458	-6.175262178
H	-3.556169787	-3.278982868	-9.073055159
H	-0.192939149	-3.461447264	-8.767732108
H	-1.590055253	-1.008998482	-10.58590565
H	3.275828915	-2.259282866	-2.324002207
H	2.951803244	-2.140063824	-5.691883461
H	4.248625914	-4.883503975	-4.227379723
H	0.454371421	1.383056542	8.748343518
H	-2.495116909	2.220800483	7.324177873
H	0.321941303	2.098960391	5.449887022
H	1.477590092	-8.005960827	-1.886194236
H	-1.78328353	-7.317805717	-1.338003582
H	0.614567285	-5.516286329	0.228265689
H	-1.660823607	5.389292954	4.476555231
H	-0.2942965	-5.581402513	-5.506420069
H	2.277450693	-2.249794552	4.266504612
H	1.089651994	-5.053515076	5.745311688
H	2.626721216	-2.694668209	7.602200051
H	-0.192336326	0.654257203	-6.352165111
H	-4.426859213	9.587931832	1.495650205
H	-1.096570281	9.50224598	2.084075018
H	-3.24715421	9.846945254	4.634995539
H	-8.00787134	-8.977797844	-6.799478405
H	-0.180740966	7.754094348	-1.218094789
H	3.006028935	3.507454537	1.171951457
H	2.128409883	6.413036969	2.674691914
H	4.253378575	6.450024579	0.063927545
H	-3.868615216	2.52615944	-8.782368037
H	-4.166010866	2.976311102	-5.457258844
H	-5.992848804	0.61597891	-6.979414348
H	2.750723155	5.858128338	-4.388269116
H	-0.438690473	4.950075247	-5.037945622
H	1.671326705	2.766339852	-3.541991172
H	-7.197638032	10.18527048	-5.534495731
Al	-6.961762416	0.197304416	-0.484240432

99
AlP3FeNNH2 S=3
Fe	0.096927833	-0.569024885	-1.947829543
P	-1.035331816	3.477160337	-1.45807678
P	4.178297866	-1.085553178	-0.712326597
P	-3.296816213	-2.929307944	-0.473070261
N	0.195645236	-0.795472657	-5.182124168
C	-2.37470167	-4.713982312	2.411553219
C	4.64885857	-4.349720593	0.71975889
H	2.883060676	-4.581616445	1.811829733
C	-0.789374511	-3.350374831	4.100042417
C	5.406808825	1.046284669	1.775548881
C	-2.73440159	4.653390134	-4.382624504
H	-1.303752295	4.222464545	-5.846638804
C	-2.551814362	2.708398959	3.453438605
C	4.242191396	3.082627094	5.709193353
H	2.859395636	3.477447576	7.209917472
C	-4.144197758	-5.539195479	-2.791106603
H	-5.738266789	-6.605373295	-1.946461382
C	-0.060618635	-4.567131694	6.362396088
H	1.180887971	-3.57450013	7.701410673
C	-0.856068615	-7.037857908	6.933875727
H	-0.241928409	-7.953874305	8.691224656
C	7.802701884	2.204410889	1.867510514
H	9.213386222	1.879049181	0.38965397
C	-2.447512817	-8.337825082	5.248776698
H	-3.086121198	-10.26054583	5.688506521
C	8.396465173	3.835541229	3.88114599
H	10.2471798	4.769058381	3.936877793
C	6.622346815	4.267685691	5.809592612
H	7.087298813	5.550131325	7.37346382
C	6.406422928	-1.010890098	-3.512861043
H	5.439049443	-2.355228042	-4.795966191
C	-3.988673297	3.137629463	5.65828602
H	-3.580397966	2.044676118	7.378516948
C	-3.137109789	4.164340348	1.272566145
C	1.689532327	5.811484228	-0.989086438
H	3.157447021	4.540195538	-0.223960893
C	-6.451164084	-1.423551484	0.558211872
H	-5.956702123	0.602008165	0.600229933
C	-5.117329238	5.945643445	1.301577221
H	-5.569744792	7.072729024	-0.369074852
C	-5.986695856	4.891140358	5.697486499
H	-7.109009876	5.162807387	7.421623491
C	-4.905515505	-4.526251249	-5.404027149
H	-5.116248314	-6.118243472	-6.74265245
H	-3.39123449	-3.266234775	-6.099461484
H	-6.693838934	-3.469416239	-5.398044276
C	-6.559558775	6.281570612	3.508943641
H	-8.127704543	7.639900088	3.515941297
C	-1.846689511	-7.281594784	-3.117203413
H	-2.35441168	-8.941974306	-4.280033162
H	-1.067011185	-7.9625387	-1.310470272
H	-0.339644258	-6.238533989	-4.116080522
C	-3.433150505	7.479229902	-4.57033856
H	-3.290922157	8.127394628	-6.552434507
H	-2.225694874	8.721343111	-3.418134741
H	-5.405138307	7.808282245	-3.976329606
C	6.288197881	1.61285102	-4.734068211
H	7.269406051	1.627396242	-6.580092539
H	7.186870372	3.064459267	-3.531917042
H	4.30433693	2.190217156	-4.996175116
C	-3.225278741	-7.171043916	2.993309189
H	-4.488624912	-8.199943104	1.708353999
C	2.704050699	6.944031115	-3.465377895
H	4.660448261	7.616841649	-3.174378967
H	1.577394088	8.578918232	-4.100492172
H	2.745541526	5.569391413	-5.030420733
C	-5.030269555	2.963999536	-4.898198485
H	-5.850352115	3.375048986	-6.77853646
H	-6.521134973	3.287025542	-3.469363327
H	-4.484376808	0.953720213	-4.84116655
C	4.68232373	-6.403552434	-1.324475032
H	4.317056676	-8.27262953	-0.464740348
H	6.519927438	-6.520643644	-2.30466275
H	3.212039319	-6.078389147	-2.764191233
C	1.203674289	7.854744941	1.007654887
H	2.923383653	9.021004543	1.248627094
H	0.73625242	7.017919407	2.855410203
H	-0.367241818	9.124039971	0.471883513
C	6.848344833	-4.549492991	2.590961928
H	6.889495509	-6.469367815	3.417993012
H	6.636910934	-3.186055585	4.151679183
H	8.699307014	-4.204886312	1.692310224
C	-8.654518615	-1.769530103	-1.292164495
H	-10.33366123	-0.786651416	-0.529121428
H	-9.175126827	-3.776370125	-1.542868792
H	-8.266614532	-0.949628956	-3.16511175
C	9.144840186	-1.912542687	-3.164720577
H	10.09378317	-1.991208207	-5.027157176
H	9.266438394	-3.811887527	-2.325513988
H	10.26164943	-0.626899637	-1.964997705
C	-7.244036478	-2.195468705	3.237766051
H	-8.941791003	-1.106408195	3.786782516
H	-5.757126256	-1.792671689	4.634468306
H	-7.705312958	-4.22843041	3.357992317
C	3.567831287	1.47774694	3.689240522
N	0.876069477	-0.436840432	-7.491482887
H	2.598605871	0.3552893	-7.962956329
H	-0.233549363	-1.029759014	-8.975229707
Al	0.126694799	0.111875567	2.859448548

99
AlP3FeNNH2+ S=4
C	8.954072333	24.44524782	37.50914758
C	10.14874964	22.28659099	36.45539282
C	11.16590418	20.49359993	38.15164501
C	11.03779775	20.8491349	40.78167892
C	9.874253687	23.02205728	41.77713562
C	8.814701251	24.82612402	40.14352029
C	14.05887836	21.95084334	31.39488009
C	15.52890198	24.05148559	30.61512239
C	17.878304	23.72690245	29.39300249
C	18.79737231	21.2800586	28.93911862
C	17.38949799	19.16770572	29.72520878
C	15.04588798	19.51319868	30.92365231
P	14.21026999	27.17548446	31.34952666
C	15.65025831	29.39043813	28.97466059
C	15.50678652	32.15673641	29.82684959
P	7.573617943	26.58921015	35.14810107
C	4.09090937	25.73049781	35.26745617
C	2.992708256	26.05811585	37.93404683
C	8.034618524	20.48023579	30.66314789
C	6.794105913	21.65428862	28.5927715
C	4.787339591	20.4508033	27.31043169
C	3.993439186	18.03735091	28.07444419
C	5.237786051	16.80706739	30.07370452
C	7.215102881	18.03282691	31.35555489
P	7.99634401	24.77303216	27.65904837
C	9.91818604	24.07674556	24.72106469
C	8.336436133	22.86517977	22.61153128
C	5.199144931	26.57477832	26.40293607
C	3.395318188	27.25052926	28.56374909
Fe	9.735373934	27.11560093	31.16768776
N	9.220820405	30.19781606	30.14263417
N	8.753392866	32.55449352	30.03310186
C	6.01702596	28.90928929	24.89136114
C	15.86343264	28.05980637	34.4014287
C	18.74982302	28.15733136	34.10854004
C	15.10690157	26.25981955	36.53743339
C	7.574154626	29.81077558	36.667953
C	10.2411837	30.94477	36.63629441
C	5.573269131	31.52890702	35.45166667
C	14.45490259	28.97034067	26.37211275
C	3.613528644	23.04169342	34.32182776
C	12.19690285	22.41113906	25.35649644
H	10.58581683	25.959149	24.10323007
H	7.035518427	29.4848205	38.65975836
H	15.1454312	29.97648567	34.83302325
H	3.187474769	27.09487063	33.96624178
H	17.66647515	28.84767288	28.87603389
H	4.223543579	25.25164499	25.11161439
H	4.669917678	21.64604186	35.45725648
H	4.164671051	22.77683319	32.34096392
H	1.58096756	22.59396439	34.49253806
H	5.901667629	33.52051774	35.99546371
H	3.639954574	31.04538469	36.06168728
H	5.592190959	31.38741567	33.36961933
H	15.68319434	24.29983529	36.1148037
H	13.05742555	26.23569153	36.88957819
H	16.0538131	26.8301559	38.3074964
H	3.786907237	21.39162425	25.75849977
H	11.59124184	20.55489509	26.09058702
H	13.44178829	23.2659699	26.7799062
H	13.32288483	22.07876079	23.6302713
H	4.329562884	29.93288591	24.20899804
H	7.172134288	28.4288113	23.22648029
H	7.121975287	30.20967598	26.08646363
H	13.94544754	17.83429228	31.45888889
H	7.903282557	26.507368	40.94427662
H	12.13056779	18.80759383	37.41786624
H	12.41132818	29.40425203	26.43283154
H	14.68789071	27.00076605	25.73395223
H	15.35069703	30.20961929	24.95112751
H	2.440877989	17.0982534	27.07422348
H	4.33862601	28.49673184	29.94892212
H	2.722670171	25.54926552	29.56015821
H	1.724832411	28.26032143	27.82410083
H	0.942752243	25.66431015	37.86835617
H	3.224331988	27.97370856	38.72293757
H	3.84968016	24.69729005	39.26348806
H	10.93072209	31.20198062	34.68408448
H	11.60031253	29.71601527	37.63170954
H	10.25116712	32.80292826	37.58951385
H	8.119427543	17.05656226	32.95051965
H	4.599682227	14.9352105	30.69302824
H	16.38335299	33.38404739	28.38179114
H	16.51400677	32.50151694	31.6177147
H	13.54096867	32.77608281	30.07476087
H	19.59874469	28.70371732	35.93681984
H	19.40624585	29.53463368	32.69075789
H	19.51323836	26.28159864	33.60719948
H	18.09824734	17.25529909	29.3537661
H	11.870207	19.44686173	42.06163578
H	18.98701199	25.35256959	28.74370582
H	9.545807946	22.59726196	20.92957865
H	6.700432189	24.01111159	22.01665872
H	7.649516904	20.9792501	23.17965855
H	20.62352994	21.02475093	27.99520986
H	9.798222446	23.31700951	43.82774926
H	7.968774796	33.54091167	31.52976496
H	9.113546321	33.5834324	28.41528842
Al	10.56820648	22.34702254	32.72858265

100
AlP3FeNNH3+ S=5
C	-6.70394141	-1.24175794	4.887659482
C	-8.237580779	-0.129406556	2.988307084
C	-10.65625449	0.740430604	3.714226481
C	-11.50584512	0.545811489	6.224440411
C	-9.934458472	-0.524914897	8.080793982
C	-7.530811867	-1.432773347	7.416640283
C	-7.300444803	3.814334723	-1.873793853
C	-5.272177177	5.564982682	-1.774356464
C	-5.452230283	7.977699972	-2.90131921
C	-7.69453018	8.680065823	-4.133910089
C	-9.742099469	6.987717804	-4.231391611
C	-9.536928123	4.587157122	-3.113331365
P	-2.465007902	4.452941213	-0.049395551
C	0.218828397	6.17787567	-1.636731489
C	0.456204455	5.439911158	-4.421664356
P	-3.621102667	-2.407977857	3.786886451
C	-4.026067198	-5.974998451	3.734682766
C	-4.649348009	-7.069457908	6.350473806
C	-7.107074797	-2.567432948	-2.692763365
C	-5.057107445	-3.816379406	-3.896505684
C	-5.390955913	-6.114418666	-5.209151031
C	-7.80507538	-7.205134575	-5.352639826
C	-9.875036033	-5.985847369	-4.21601491
C	-9.517613232	-3.704246837	-2.904648908
P	-1.998538454	-2.223323268	-3.694722617
C	-1.814913766	-0.503421152	-6.821280175
C	-4.052814381	1.318671683	-7.078196002
C	0.52379618	-4.700693758	-3.898707215
C	0.415361804	-6.400496746	-1.555454368
Fe	-1.708091327	0.007128047	0.285494155
N	1.6022232	-0.226321161	0.987735284
N	3.574175097	0.524421679	2.626851607
C	3.116097924	-3.435728092	-4.209512362
C	-2.723303229	6.130388742	3.114104263
C	-2.388555252	9.004348497	2.937926985
C	-5.249696995	5.458447482	4.363077177
C	2.731444169	5.790857868	-0.250872483
C	-1.444720196	-1.995824808	6.577172912
C	0.967560568	-3.573271808	6.20837018
C	-0.95650189	0.825547649	7.004288813
C	-6.033253039	-6.790258431	1.820359957
C	-1.681217532	-2.314152954	-9.079786364
H	-5.358394042	6.329040532	6.256524181
H	-5.528596006	3.408788156	4.577459048
H	-6.852375619	6.180659236	3.23798148
H	-11.89156279	1.644483145	2.310777904
H	-6.322050435	-2.260666146	8.884290416
H	-11.76195403	-6.838488021	-4.324848017
H	-13.38231294	1.254120528	6.747921006
H	-11.14582206	3.280946293	-3.259958995
H	-2.472330591	-2.731446059	8.242444935
H	-3.865946923	9.311064276	-2.858874071
H	-11.48835004	7.537603543	-5.204243412
H	-2.158959196	-6.676857855	3.113546793
H	-11.15492676	-2.833997717	-1.967650881
H	-10.57678961	-0.648809122	10.0474263
H	-6.226505882	-8.868176721	1.853365913
H	-5.562645091	-6.221182523	-0.117591988
H	-7.894385727	-5.969293368	2.285000149
H	-6.512725692	-6.405937268	7.012752896
H	-3.23777361	-6.630034221	7.820314131
H	-4.752793508	-9.150618969	6.200660098
H	-3.783636122	-7.079637863	-6.092709492
H	-3.392519504	-3.50446499	-9.195938381
H	-0.009745318	-3.559257599	-9.043702043
H	-1.582090058	-1.20242707	-10.84580536
H	3.453410259	-2.152432082	-2.59336755
H	3.259881516	-2.333789099	-5.974420195
H	4.618356501	-4.886257306	-4.250540206
H	0.457171995	1.13087448	8.515672877
H	-2.701979559	1.817404425	7.562818159
H	-0.29939876	1.730184115	5.239934669
H	1.871405239	-7.892478993	-1.674573255
H	-1.440339811	-7.331298361	-1.358166959
H	0.776157766	-5.265145506	0.158806915
H	-1.164307514	5.329575718	4.256827325
H	0.093010431	-5.843055883	-5.598069897
H	1.676090705	-3.390421908	4.2487204
H	0.633249117	-5.603446168	6.537692754
H	2.448890428	-2.988660462	7.565803926
H	-0.036881785	0.58976085	-6.710651828
H	-3.846722739	9.861087965	1.715024732
H	-0.511921141	9.583375702	2.240869375
H	-2.616354178	9.839762405	4.839191787
H	-8.068701624	-9.004641404	-6.344341645
H	-0.3105746	8.195232017	-1.514184639
H	3.384507065	3.845182612	-0.62998745
H	2.563880263	6.117434669	1.808311063
H	4.179458158	7.108255875	-0.973494308
H	-3.828201533	2.47509526	-8.801960717
H	-4.24306067	2.607353413	-5.455427699
H	-5.851274302	0.273169361	-7.238769811
H	1.984647078	6.530940762	-5.333266353
H	-1.301271085	5.792719248	-5.481381198
H	0.930731695	3.415742348	-4.593472587
H	-7.839912481	10.54468695	-5.025639726
H	3.217340001	0.1246161	4.531432878
H	5.254387295	-0.397834594	2.194512503
H	3.972941327	2.462409529	2.527240363
Al	-6.683116628	0.414201512	-0.397972544

98
AlP3FeNNH S=4
C	8.968128116	24.57274954	37.27419226
C	10.09140023	22.4194444	36.13213627
C	11.13112944	20.56781893	37.75189046
C	11.09067796	20.84556331	40.39397326
C	9.999705046	23.01195669	41.48070184
C	8.924205211	24.87444242	39.92370735
C	14.13247752	21.86439026	31.35955355
C	15.59693401	24.02804165	30.7508841
C	18.0234841	23.79651996	29.66873999
C	19.03148103	21.38856289	29.18314084
C	17.63191962	19.21946153	29.81157683
C	15.21551925	19.46957057	30.88798184
P	14.07654541	27.08238332	31.51816015
C	15.47487849	29.38049817	29.17226547
C	15.19955673	32.13312617	30.04218578
P	7.589620144	26.85603759	35.02847195
C	4.114547955	25.93921428	35.19969059
C	2.966015874	26.25068272	37.8445853
C	8.033637756	20.25508815	30.51387276
C	6.686550261	21.52540363	28.57102075
C	4.629692968	20.36726229	27.331196
C	3.888442223	17.91195813	28.01916214
C	5.219066424	16.60531267	29.91214994
C	7.269976748	17.77362073	31.13423205
P	7.907037443	24.73540204	27.85576697
C	9.810328031	24.08217663	24.87410605
C	8.216999772	22.96955313	22.72055525
C	5.074508044	26.46148734	26.50660644
C	3.276159617	27.25641765	28.63278645
Fe	9.671881025	27.06731653	31.13670381
N	9.235303266	30.35907962	30.59874603
N	8.595717897	32.01669258	29.07528661
C	5.826114488	28.7205321	24.85114588
C	15.82837633	27.97318132	34.52932914
C	18.68797417	28.2861332	34.15877274
C	15.30018465	26.05030561	36.62383734
C	7.57446643	29.96830315	36.77377199
C	10.27052548	31.00065865	36.96928683
C	5.779279516	31.87520501	35.5260444
C	14.31944891	28.9223284	26.55573743
C	3.733624519	23.23242348	34.25021848
C	12.06742259	22.3595193	25.42688685
H	10.51336473	25.97111475	24.31727368
H	6.866743206	29.5569778	38.6977702
H	14.99108782	29.81394843	35.06023447
H	3.173632526	27.26388207	33.88329792
H	17.51459219	28.92709429	29.07986731
H	4.098383237	25.04815739	25.31377162
H	4.738269073	21.86179756	35.46149892
H	4.430959919	22.95629481	32.31371218
H	1.701806098	22.74450753	34.27310496
H	5.838199287	33.68817614	36.56460198
H	3.797841193	31.22705729	35.50940915
H	6.346620654	32.24695949	33.55836329
H	15.99642779	24.1534023	36.10079327
H	13.2745343	25.86512946	37.03604897
H	16.26955747	26.6264302	38.38206877
H	3.567073507	21.35818176	25.85163304
H	11.44347849	20.50460003	26.15067842
H	13.36088344	23.16255653	26.83721025
H	13.15086684	22.02847707	23.67088152
H	4.099288416	29.57262096	24.03429097
H	7.060808632	28.18008366	23.26285752
H	6.793397266	30.19553894	25.97264543
H	14.12460681	17.74952294	31.30035221
H	8.095928798	26.56244596	40.797666
H	12.05403389	18.89284883	36.93794762
H	12.260443	29.27403289	26.5761786
H	14.65357139	26.96484991	25.9232083
H	15.17252609	30.20483261	25.14391548
H	2.266556422	17.02407409	27.08105106
H	4.233863373	28.56022475	29.95125782
H	2.57570239	25.61288315	29.70660821
H	1.61947073	28.25483367	27.84267306
H	0.94650146	25.71391735	37.78398557
H	3.062724499	28.20111442	38.57313709
H	3.904023015	24.98741025	39.21667954
H	11.01406279	31.38048038	35.05786287
H	11.54087875	29.64709695	37.91881375
H	10.29555112	32.78422942	38.05885001
H	8.247944038	16.74302457	32.65025728
H	4.631155616	14.69158323	30.45439363
H	15.9789327	33.41419608	28.58554897
H	16.22203652	32.51162509	31.81752679
H	13.20360909	32.64137557	30.32752686
H	19.55317583	28.872776	35.96929479
H	19.19594389	29.72146902	32.73472048
H	19.5705821	26.4767431	33.610378
H	18.41375223	17.33704108	29.42428312
H	11.93725826	19.39333335	41.61026714
H	19.1289342	25.47355742	29.15543557
H	9.421841912	22.72941996	21.02897068
H	6.600492132	24.16313061	22.16502868
H	7.489557256	21.08289213	23.23536012
H	20.90245919	21.20957559	28.30948077
H	9.990479403	23.25650426	43.54059215
H	8.728962487	33.84550528	29.85917336
Al	10.52275856	22.40495965	32.3689999

96
AlP3FeN+ S=1
C	-6.516934112	-1.046352699	4.859279575
C	-8.289158965	-0.212083964	3.02034739
C	-10.68497454	0.610447682	3.875463584
C	-11.31475412	0.610521381	6.456058474
C	-9.527078871	-0.190459828	8.245869118
C	-7.134086542	-1.021389417	7.451503841
C	-7.345512881	3.659114508	-2.013582564
C	-5.196690177	5.25787195	-1.786051979
C	-5.089081612	7.582133049	-3.085616641
C	-7.124396026	8.357841061	-4.604595515
C	-9.275607345	6.819998941	-4.826982266
C	-9.366501282	4.4907055	-3.553199137
P	-2.601412114	4.179431701	0.267258298
C	0.362003497	5.719046385	-0.978944278
C	1.108095721	4.738605444	-3.594890275
P	-3.420965551	-2.148013902	3.725886091
C	-3.84471207	-5.708860761	3.783382898
C	-4.304767787	-6.763155979	6.447747459
C	-7.583433181	-2.726083016	-2.866514234
C	-5.369259967	-3.782912356	-3.961206127
C	-5.490535031	-6.062972762	-5.336008346
C	-7.813390175	-7.307612534	-5.65469932
C	-10.02534674	-6.275833403	-4.613862732
C	-9.8969304	-4.01618582	-3.224982054
P	-2.376358959	-2.063129294	-3.513206863
C	-2.035244495	-0.353509178	-6.651240728
C	-4.183740277	1.542757298	-7.043209612
C	0.18809956	-4.526326838	-3.758922283
C	0.104998853	-6.422489379	-1.58083339
Fe	-1.987698985	-0.069400192	0.273271407
N	0.822490072	-0.258816891	0.652921166
C	2.806528658	-3.327858744	-4.063069925
C	-3.210756195	6.078160491	3.251997579
C	-2.985054865	8.942488312	2.848268928
C	-5.78139034	5.419638176	4.403294328
C	2.540392857	5.510541562	0.919780732
C	-1.142127799	-1.64307152	6.416943033
C	1.355392842	-3.037073356	5.962000915
C	-0.719258113	1.157016951	6.997274149
C	-5.951072629	-6.527354062	1.980104176
C	-1.839468867	-2.152568142	-8.91786329
H	-6.073254762	6.521822833	6.150289447
H	-5.935779075	3.407433222	4.881784324
H	-7.338796795	5.880134199	3.091425659
H	-12.09299248	1.318705698	2.521079856
H	-5.753452628	-1.617435495	8.874957059
H	-11.84023405	-7.246459106	-4.855670198
H	-13.18151631	1.266382961	7.071644321
H	-11.04204964	3.289586121	-3.818015909
H	-2.108331543	-2.522716359	8.04996121
H	-3.416573828	8.795533759	-2.954218314
H	-10.865313	7.418197418	-6.014699708
H	-2.022880017	-6.432527604	3.066190256
H	-11.64507258	-3.28566305	-2.371821727
H	-9.988746524	-0.163385722	10.26605628
H	-6.145504661	-8.605055034	2.013151707
H	-5.5674809	-5.954680116	0.023823777
H	-7.789453014	-5.705540512	2.530793048
H	-6.072362811	-6.01447294	7.266318238
H	-2.745233501	-6.390139158	7.77809198
H	-4.516694904	-8.837455443	6.321695167
H	-3.780618229	-6.905134882	-6.14440673
H	-3.573642195	-3.292501969	-9.138331969
H	-0.204991822	-3.441627817	-8.831744691
H	-1.625846666	-1.018139088	-10.65843901
H	3.327563947	-2.229404407	-2.365368312
H	2.937464002	-2.074860714	-5.72467021
H	4.234345253	-4.832288617	-4.301065814
H	0.431477389	1.34698734	8.730126558
H	-2.511548077	2.173923937	7.30225894
H	0.320835813	2.073896953	5.441993636
H	1.455270537	-7.973068254	-1.939605455
H	-1.787873675	-7.262659729	-1.353591933
H	0.64875243	-5.505556465	0.208601199
H	-1.703249849	5.44527798	4.551131383
H	-0.281709034	-5.531011076	-5.531415477
H	2.324276217	-2.280504491	4.273893442
H	1.110265126	-5.093220112	5.712712023
H	2.621705883	-2.748684141	7.597139365
H	-0.239959314	0.690972692	-6.440198003
H	-4.455703993	9.642885068	1.543482953
H	-1.123801235	9.548421438	2.140332165
H	-3.27869185	9.904784102	4.678451682
H	-7.889000007	-9.089565697	-6.708193294
H	-0.168134603	7.732402182	-1.154212597
H	3.036748323	3.512460421	1.267344832
H	2.111226603	6.411345664	2.749787741
H	4.232489542	6.453838046	0.14331494
H	-3.930609572	2.524188455	-8.868501754
H	-4.241758649	2.979604895	-5.547580194
H	-6.042652537	0.595526404	-7.084498238
H	2.70818731	5.856637345	-4.33469538
H	-0.460628304	4.886126915	-4.959512539
H	1.714892452	2.749024291	-3.480096972
H	-7.022636164	10.16197961	-5.617592658
Al	-7.511990195	0.220238132	-0.595084208

95
AlP3Fe+ S=4
C	6.90080363	17.82770658	31.06776472
C	7.951693561	20.18538938	30.37687706
C	6.941918402	21.3895909	28.19356496
C	4.929806044	20.31323502	26.81155722
C	3.913488653	17.98252807	27.57051092
C	4.917084408	16.72687497	29.6864316
C	9.801769461	22.23431738	36.23878107
C	10.81403528	20.53918202	38.03726556
C	10.60108393	20.99379721	40.64751025
C	9.355639136	23.17036865	41.52750847
C	8.298250437	24.88146087	39.79539494
C	8.529267567	24.40569775	37.18381799
P	7.229523381	26.48758257	34.75085229
C	7.200045543	29.81744821	35.98199564
C	5.904250884	31.54063278	34.03562496
P	8.395354014	24.40696764	27.28424576
C	10.41677327	23.6063058	24.45333018
C	8.847818702	22.69925804	22.18935324
C	14.0228923	21.86317517	31.40987507
C	15.43016001	24.05776137	30.76411596
C	17.84881482	23.88786743	29.65381871
C	18.91416305	21.50255873	29.18293486
C	17.57877863	19.30401922	29.84497018
C	15.16399587	19.49392347	30.93603002
P	13.95432359	27.09255383	31.52634267
C	15.59273882	28.03344091	34.56651139
C	18.43847363	28.47575777	34.23612113
Fe	9.544766707	26.55615884	31.01371288
C	15.1190922	29.48173836	29.17708049
C	14.4152448	28.70604168	26.4780678
C	14.0576198	32.09415435	29.87020369
C	3.748438083	25.64629539	34.66866243
C	2.427453375	26.15094298	37.20150961
C	3.377205163	22.89971263	33.82862625
C	5.815445094	26.45702381	25.95818902
C	3.851518864	27.00091723	28.01649763
C	6.967699935	28.90468592	24.90445694
C	12.44367841	21.67100514	25.17919478
C	9.864385537	30.74481619	36.62131455
C	15.06262529	26.05572535	36.61374809
H	14.68393929	29.83383213	35.11260256
H	4.893426927	25.40753417	24.40430691
H	2.946402407	26.91765022	33.21309143
H	11.34641271	25.41037442	23.96154596
H	6.062742215	29.78000328	37.73550842
H	17.20289509	29.52448585	29.34538706
H	11.5809863	19.88042538	25.81309018
H	13.67611433	22.35598362	26.70446077
H	13.63838406	21.25098894	23.52008326
H	5.463717928	30.16949096	24.19907509
H	8.292488662	28.56221274	23.33084987
H	8.001627685	29.94659776	26.39828167
H	4.336040865	21.57731441	35.12817013
H	4.109398451	22.54115032	31.91750842
H	1.342561601	22.43382522	33.8311188
H	18.9062262	25.59261772	29.13023985
H	15.87112761	24.20118403	36.10311574
H	13.02903052	25.7735401	36.9378947
H	15.9298773	26.65332856	38.41553015
H	14.70616058	33.53380441	28.50394681
H	14.65117711	32.72472761	31.76713157
H	11.96294153	32.08951129	29.82423232
H	11.84174772	18.84920371	37.40416573
H	4.127783596	21.28104692	25.16365745
H	7.597396367	16.84582945	32.75989164
H	11.01484514	30.91857084	34.88805963
H	10.84991551	29.45446583	37.92857607
H	9.776781613	32.62982368	37.51476573
H	20.78418879	21.36319521	28.30360939
H	12.3433245	28.72365393	26.22285084
H	15.11371781	26.79801922	26.00944407
H	15.23012116	30.04682883	25.10118499
H	10.12840673	22.31576458	20.5848378
H	7.447926589	24.09950164	21.53885659
H	7.852224047	20.91697229	22.62150337
H	4.71889749	28.04208263	29.61218804
H	3.017235011	25.251165	28.77826702
H	2.307194983	28.18860821	27.2646663
H	14.13146652	17.74339456	31.36571783
H	18.40984239	17.44077949	29.47832929
H	5.886631078	33.51672695	34.70922162
H	3.931082003	30.99010264	33.65045153
H	6.942494768	31.51658223	32.21687694
H	0.403399838	25.66969776	37.02217082
H	2.5315376	28.14180537	37.80906034
H	3.216958277	24.95228024	38.71658809
H	11.43183589	19.66421803	42.00344356
H	4.124811057	14.90529425	30.27642867
H	7.333086042	26.57856533	40.49243744
H	19.26339578	29.01938284	36.07599439
H	18.88516898	30.00503187	32.89031297
H	19.41045427	26.7368469	33.61517979
H	9.209453702	23.53749331	43.56240715
H	2.33874963	17.14969363	26.51232665
Al	10.42758062	22.037835	32.52441286

95
GaP3Fe S=3
C	7.20786145	17.77270232	30.94509125
C	8.096348317	20.20222684	30.30813449
C	6.926660753	21.46453555	28.25279465
C	4.902828314	20.35690281	26.9185006
C	4.016954938	17.95490027	27.6285822
C	5.184087593	16.65420933	29.63018768
C	9.827371471	22.32531336	36.07566747
C	10.7949944	20.61646804	37.87677301
C	10.53105257	21.06502288	40.48527726
C	9.273027869	23.24388845	41.34148194
C	8.244140019	24.95206481	39.58572605
C	8.522851947	24.48676889	36.97668322
P	7.286060207	26.56099654	34.46482901
C	7.153055613	29.84539159	35.86756516
C	5.769462388	31.588543	34.00380953
P	8.267470578	24.60182864	27.54019971
C	10.24103063	23.83364363	24.61886263
C	8.707449844	22.87823589	22.35476286
C	14.19137839	21.70443439	31.45028497
C	15.60331751	23.90619211	30.86864427
C	18.06511477	23.74827147	29.8582096
C	19.1535082	21.36585972	29.41324523
C	17.79874464	19.16165292	30.0199248
C	15.34714057	19.34004685	31.03518206
P	13.93269	26.89510957	31.51572618
C	15.55766929	27.93484256	34.56805341
C	18.40338897	28.42276418	34.31966214
Fe	9.712030147	26.69166355	30.96148652
C	15.2532533	29.28679043	29.21056266
C	14.71456986	28.50356887	26.47892574
C	14.08093524	31.86973803	29.82517719
C	3.788842317	25.66935383	34.52252991
C	2.463909971	26.16779556	37.05209085
C	3.46244126	22.90774208	33.71944921
C	5.609232509	26.49889636	26.07805246
C	3.506940531	26.96299231	28.01066404
C	6.690639628	29.0001152	25.07669981
C	12.33989276	21.96600651	25.31633976
C	9.817425843	30.81724939	36.43474
C	15.02305442	26.00757324	36.66083629
H	14.60642083	29.72960429	35.05923481
H	4.827248717	25.40018124	24.4811753
H	2.931630417	26.89562925	33.06203617
H	11.12598182	25.65771123	24.11115558
H	6.074619144	29.75046875	37.65603788
H	17.32352765	29.38085155	29.48787997
H	11.54308595	20.14565978	25.95210977
H	13.54081183	22.68241302	26.85181784
H	13.55506036	21.59415754	23.65744935
H	5.168051377	30.2250319	24.33356501
H	8.083898802	28.71911292	23.54930032
H	7.641937212	30.05004893	26.61919066
H	4.420919804	21.62125432	35.05543646
H	4.257362117	22.53961776	31.83635413
H	1.435184638	22.40266174	33.67811145
H	19.13121888	25.46167482	29.37644849
H	15.80385147	24.13246602	36.17938509
H	12.98725624	25.74890563	36.98604115
H	15.90028986	26.62674578	38.45302799
H	14.72292245	33.33501089	28.4798169
H	14.55294158	32.52334517	31.74935114
H	11.9913819	31.76005077	29.69315525
H	11.8359387	18.93391636	37.24424766
H	3.979457102	21.3584501	25.35435727
H	8.0549293	16.75363727	32.54421719
H	10.91464052	30.98587343	34.66598658
H	10.85254223	29.52616015	37.7035437
H	9.745727743	32.70329812	37.33395674
H	21.05181558	21.23248852	28.59178884
H	12.65720423	28.485813	26.12486476
H	15.44534018	26.59587711	26.06201058
H	15.58674272	29.84366627	25.13331979
H	9.993905476	22.49416228	20.751557
H	7.282724841	24.24888449	21.69004413
H	7.732543911	21.08800384	22.80620331
H	4.227719873	28.10442658	29.60301531
H	2.770988578	25.17826314	28.79506857
H	1.9156305	28.00428811	27.14179064
H	14.29655299	17.59469579	31.44041115
H	18.64506227	17.30063362	29.66547076
H	5.749741206	33.56230904	34.69127678
H	3.793114988	31.0074919	33.67748218
H	6.743674792	31.57706292	32.14970285
H	0.445508605	25.64521258	36.89393967
H	2.537839837	28.16595796	37.6449055
H	3.287433723	24.99984843	38.57398369
H	11.33791461	19.73391491	41.85687829
H	4.490456057	14.78030965	30.18643991
H	7.26596486	26.64988548	40.26591974
H	19.17446338	29.0002626	36.1753921
H	18.86613755	29.93959065	32.9637912
H	19.41927362	26.69296935	33.74205223
H	9.093142948	23.61494185	43.37442286
H	2.415665263	17.10397549	26.62314775
Ga	10.54722485	22.2584832	32.34875526

97
GaP3FeN2 S=3
C	4.756557842	20.39299091	27.35504246
C	6.74541334	21.62343506	28.63566639
C	8.022977811	20.44069705	30.6695295
C	7.257585814	17.98954462	31.37980196
C	5.293895799	16.73840986	30.0974546
C	4.031596536	17.94754924	28.09422395
P	7.948658661	24.81884479	27.85897572
C	5.119449511	26.51244759	26.4702689
C	5.885960225	28.82586922	24.89421652
Fe	9.704146209	27.04446975	31.19527966
N	9.058487261	30.21096478	30.31035114
N	8.633400926	32.25759676	29.73871466
C	14.13675397	21.84218787	31.29662
C	15.61881515	23.98508817	30.68620444
C	18.06512988	23.72388456	29.65723722
C	19.06388227	21.29809414	29.24219478
C	17.62465551	19.14976088	29.86025806
C	15.17776252	19.42913988	30.85933359
P	14.06614813	27.04515761	31.39128961
C	15.78394509	28.00134391	34.41293335
C	15.29435863	26.09407734	36.530534
C	10.23199585	22.43456599	36.22200975
C	11.28870803	20.59926019	37.83822071
C	11.05322737	20.79454449	40.47845346
C	9.776966806	22.86584307	41.55100533
C	8.710985522	24.72256136	39.97942403
C	8.935331919	24.4964046	37.3317741
P	7.597012753	26.75749594	35.01569363
C	7.576938192	29.87811786	36.75924566
C	5.683829449	31.76897972	35.63596788
C	15.51343647	29.31216378	29.03967472
C	14.44617017	28.81334222	26.39616329
C	15.19775771	32.08536901	29.83271152
C	4.106267175	25.88227306	35.13285098
C	3.686428609	23.1656708	34.23511768
C	2.922514378	26.24473765	37.75739523
C	9.854783838	24.12570458	24.87786283
C	12.0562751	22.33565583	25.43810994
C	18.6399619	28.3593752	34.04719387
C	10.25577994	30.96913613	36.87033888
C	8.252016397	23.05206613	22.710963
C	3.240243482	27.21487391	28.55794574
H	10.6153457	25.99019154	24.31713006
H	6.975825758	29.4220438	38.70853219
H	14.92353389	29.83691616	34.92435938
H	3.204729859	27.20552543	33.78863398
H	17.5550191	28.86324611	29.01817342
H	4.19772803	25.12664149	25.20543741
H	4.699678975	21.81023071	35.45602816
H	4.346695141	22.84356887	32.2947809
H	1.649301947	22.70484407	34.3103061
H	5.697873893	33.52756075	36.76517563
H	3.728297381	31.04707221	35.63870988
H	6.171904135	32.28831048	33.68205153
H	15.98939612	24.19581153	36.01199126
H	13.2802545	25.8975874	36.98795544
H	16.29489869	26.69192811	38.26400813
H	3.728733908	21.31816681	25.80898003
H	11.36731497	20.50123065	26.15380024
H	13.3707875	23.08719425	26.85556516
H	13.13323569	21.97667968	23.68360315
H	4.182776517	29.68497462	24.03903229
H	7.188584354	28.34574461	23.34181595
H	6.792305004	30.28951502	26.06328614
H	14.04909524	17.73244171	31.26129724
H	7.748865476	26.34180343	40.84873963
H	12.35436239	19.00850952	37.031593
H	12.38152531	29.13711089	26.35324194
H	14.81341199	26.85409874	25.78792092
H	15.3203896	30.09471827	24.99709888
H	2.474163625	16.99187882	27.1147411
H	4.117380654	28.50395815	29.94585132
H	2.556733319	25.52533402	29.56855427
H	1.580226788	28.18941513	27.7457679
H	0.885680624	25.78753353	37.64812748
H	3.07838088	28.18683376	38.49654838
H	3.77916125	24.93871768	39.14139663
H	10.95604631	31.40135807	34.95372006
H	11.58371884	29.63818123	37.76938932
H	10.27717164	32.7447228	37.97167694
H	8.173830868	17.05182283	32.9906272
H	4.707300241	14.83505313	30.67748336
H	16.19140406	33.32433393	28.47444063
H	15.99350438	32.47439937	31.71881505
H	13.19907375	32.66329262	29.85093037
H	19.48774406	28.95061004	35.86407295
H	19.13244532	29.81004048	32.63454988
H	19.55233301	26.56614416	33.49526722
H	18.40722323	17.2589576	29.51491061
H	11.89744551	19.35819389	41.71577244
H	19.19561319	25.38160901	29.13390592
H	9.468217681	22.79577013	21.03007995
H	6.661774061	24.27296905	22.1411501
H	7.491732331	21.17491234	23.21304056
H	20.95774502	21.08626529	28.42753952
H	9.617848086	23.04034416	43.61175734
Ga	10.59434706	22.60815623	32.44208694

97
GaP3FeN2- S=2
C	4.726511197	20.6592949	27.59491862
C	6.829124428	21.78464949	28.78863783
C	8.205204102	20.45552762	30.67064066
C	7.430932282	17.97673039	31.26962715
C	5.315621981	16.8556976	30.10866445
C	3.948257724	18.20971472	28.27662788
P	8.070083014	25.01620023	28.09718326
C	5.232872763	26.68109431	26.63342408
C	6.038544272	28.97720416	25.04821408
Fe	9.855418786	26.98253586	31.38118902
N	9.17806913	30.0676196	30.46572065
N	8.759139523	32.13820008	29.87562909
C	14.35713194	21.778523	31.42983057
C	15.7052191	23.93403911	30.57011857
C	18.09262918	23.6798785	29.41006483
C	19.15378977	21.26810608	29.05249085
C	17.85073857	19.11647146	29.90679635
C	15.48798941	19.38900587	31.09946298
P	14.03674777	26.99024972	31.14098026
C	15.7639499	27.99539127	34.17699537
C	15.2177718	26.15354702	36.3366481
C	10.19256483	22.3424853	36.31886389
C	11.21700048	20.58216006	38.03812161
C	10.96008654	20.88260384	40.66802323
C	9.631680881	22.97241417	41.63005824
C	8.541660391	24.72335504	39.953017
C	8.816749714	24.41740838	37.31651078
P	7.491877839	26.64019119	34.89937531
C	7.416232102	29.7478666	36.70859345
C	5.614170364	31.66390717	35.48319297
C	15.60207785	29.24451537	28.81940069
C	14.55603885	28.76248214	26.16768595
C	15.22856214	32.0152923	29.60133912
C	3.992214644	25.72723236	35.14548947
C	3.602938619	23.01851782	34.21360693
C	2.806063785	26.04744079	37.77207273
C	9.828339011	24.19435267	25.00753773
C	11.99525206	22.35351942	25.5233328
C	18.62634264	28.33920427	33.86670045
C	10.10128916	30.80261724	36.95007777
C	8.168524517	23.16360721	22.86357162
C	3.347022457	27.42938617	28.69274368
H	10.64173761	26.02604909	24.41337381
H	6.7103627	29.31520246	38.62923739
H	14.89247057	29.84113592	34.63789769
H	3.056473285	27.04375921	33.81883558
H	17.6522852	28.82574261	28.81805709
H	4.302040912	25.3044515	25.36366039
H	4.657500288	21.66169068	35.39894709
H	4.263662464	22.75967069	32.26428828
H	1.574880753	22.5081746	34.2886574
H	5.512796005	33.39587141	36.655683
H	3.67421153	30.92228415	35.29122137
H	6.274092965	32.2261555	33.58908646
H	15.94395009	24.24525433	35.90447151
H	13.18624629	25.95003675	36.70272396
H	16.13840858	26.80802154	38.09778026
H	3.635283171	21.69162016	26.16341895
H	11.27534955	20.52062491	26.21248758
H	13.3088007	23.06257868	26.96374065
H	13.08594341	22.00308482	23.77159258
H	4.36222491	29.82831035	24.12423249
H	7.394281044	28.47085771	23.54739736
H	6.917459676	30.44865831	26.23329346
H	14.47986021	17.68192555	31.72454281
H	7.523286978	26.35285644	40.73627447
H	12.30326042	18.96305215	37.31580592
H	12.48777139	29.05471883	26.16023476
H	14.93773896	26.8102174	25.54080521
H	15.41225864	30.06868541	24.77462331
H	2.274965704	17.36861274	27.38244538
H	4.261360778	28.68399803	30.08560223
H	2.63462594	25.74955948	29.70208043
H	1.706324433	28.43779128	27.8725912
H	0.770284498	25.56730106	37.67398839
H	2.94768931	27.9865398	38.52666494
H	3.685062337	24.74326519	39.14543498
H	10.90595156	31.16765753	35.06094879
H	11.35579709	29.46175072	37.93817021
H	10.09741712	32.6026702	38.01837019
H	8.45023922	16.91122342	32.73520803
H	4.712230536	14.94411111	30.65121805
H	16.24013632	33.27341526	28.26834899
H	15.96657767	32.41600872	31.50999654
H	13.21434652	32.54902277	29.57197656
H	19.47031134	28.90652273	35.69687565
H	19.1399532	29.79659886	32.46579734
H	19.53083171	26.54587684	33.29635087
H	18.66674688	17.22826089	29.61630954
H	11.82075286	19.511171	41.969591
H	19.13222233	25.34293577	28.73236935
H	9.347488748	22.82125876	21.16649172
H	6.62956179	24.4534001	22.29760242
H	7.318385863	21.33394981	23.40100973
H	20.99105711	21.07511213	28.10814178
H	9.445539078	23.24687233	43.67986307
Ga	10.78339337	22.53837243	32.54670218

98
GaP3FeNH2 S=4
C	-6.378010895	-1.016844625	4.933388965
C	-8.07680477	-0.300740466	2.992500386
C	-10.56388089	0.362177352	3.679841024
C	-11.33075066	0.372347858	6.225852037
C	-9.609285737	-0.303752689	8.133300022
C	-7.135348879	-1.023383078	7.488876954
C	-7.102034897	3.522281328	-1.937700611
C	-5.125689386	5.313042504	-1.671183086
C	-5.192670729	7.643292146	-2.967204512
C	-7.251361056	8.218840365	-4.542257229
C	-9.249610382	6.484028311	-4.793290339
C	-9.16323856	4.163146042	-3.502271018
P	-2.558186518	4.361344298	0.485476313
C	0.338941279	6.052369508	-0.734957957
C	1.125275221	4.918639653	-3.286783657
P	-3.213016308	-1.967875758	3.79516912
C	-3.587384283	-5.551920895	3.873520945
C	-4.085567115	-6.65281109	6.508770495
C	-7.474685111	-2.670560973	-2.888843238
C	-5.436734528	-3.858546755	-4.156454521
C	-5.825143169	-6.018513175	-5.671206078
C	-8.272261033	-7.011445206	-5.948472366
C	-10.3240104	-5.825403951	-4.747628886
C	-9.918932482	-3.673878938	-3.239684123
P	-2.340493847	-2.321598475	-3.653900753
C	-1.93211836	-0.487298009	-6.718632141
C	-3.948100877	1.568189232	-6.973794302
C	0.047203469	-4.941040466	-4.092950275
C	0.029249181	-6.699315361	-1.794504724
Fe	-1.700192272	-0.023721732	0.124353428
N	1.828907188	-0.535748697	0.572558673
C	2.696554155	-3.89963696	-4.648877468
C	-3.342194207	6.300509447	3.414444106
C	-3.28172864	9.163595718	2.959369707
C	-5.901112049	5.493817486	4.500150352
C	2.464081936	5.942544295	1.241355428
C	-1.112895625	-1.440846257	6.640656372
C	1.448048004	-2.778381187	6.391331575
C	-0.764528392	1.394273957	7.095469988
C	-5.650687432	-6.378141286	2.02092415
C	-1.924859922	-2.17755788	-9.075332279
H	2.704199987	-2.203547284	0.999719927
H	-6.321867132	6.586447688	6.229931955
H	-5.9508572	3.4750703	4.987253719
H	-7.441599786	5.837651266	3.132600902
H	-11.9174407	0.953041802	2.219621294
H	-5.80636496	-1.544835997	8.991891422
H	-12.23519248	-6.604970783	-4.959544665
H	-13.26113614	0.939955448	6.731467161
H	-10.70309135	2.79629768	-3.781725608
H	-2.144393187	-2.262693822	8.265278495
H	-3.637660447	9.004682978	-2.798176068
H	-10.85764638	6.932524573	-6.02599838
H	-1.74754125	-6.257121335	3.172974901
H	-11.5374489	-2.809795994	-2.266074542
H	-10.19075069	-0.270193043	10.12376746
H	-5.788849089	-8.462376931	1.971568283
H	-5.281383922	-5.716892097	0.087072911
H	-7.515378474	-5.619593878	2.573408262
H	-5.879157211	-5.925172042	7.292315201
H	-2.564978194	-6.250274857	7.877922432
H	-4.265797855	-8.731989828	6.372540138
H	-4.237480309	-6.963107901	-6.612285913
H	-3.769453727	-3.121959854	-9.316502908
H	-0.442541735	-3.642898768	-9.049745388
H	-1.603721753	-0.997588316	-10.77070764
H	3.269267786	-2.578718393	-3.139303761
H	2.787848715	-2.885734639	-6.468528777
H	4.078053563	-5.46591001	-4.731949828
H	0.459020147	1.725338858	8.758432766
H	-2.586371784	2.348561088	7.428097693
H	0.151074156	2.263115231	5.433903719
H	1.403535505	-8.252299856	-2.048931781
H	-1.849325679	-7.547309176	-1.488486253
H	0.545151975	-5.651896856	-0.065862625
H	-1.837751106	5.789450022	4.770895194
H	-0.608272607	-6.031395438	-5.754246313
H	2.552082703	-1.88609408	4.863654291
H	1.266084384	-4.817630011	5.980221654
H	2.525775825	-2.590572645	8.173027735
H	-0.058675997	0.418033877	-6.501663235
H	-4.745504834	9.731106932	1.583484676
H	-1.43758648	9.858009601	2.280472366
H	-3.692347231	10.15806221	4.752067853
H	-8.573592983	-8.713871134	-7.092790357
H	-0.186971393	8.051985107	-1.045084693
H	2.795796903	3.984330706	1.885784165
H	2.033182804	7.091066926	2.928433001
H	4.248367021	6.671532607	0.432909801
H	-3.674776558	2.613969344	-8.762497567
H	-3.89335929	2.936974563	-5.413245233
H	-5.865050405	0.746430485	-6.995254032
H	2.835622881	5.871484923	-4.01735934
H	-0.387163311	5.128446497	-4.709679406
H	1.542288646	2.87841195	-3.104007456
H	-7.291956153	10.01690533	-5.57376424
H	3.200003654	0.701046822	-0.000319364
Ga	-6.57042092	0.077544912	-0.444416344

98
GaP3FeNH2+ S=5
C	-6.449247901	-1.096933108	4.951022
C	-8.044736117	-0.235730107	2.984202598
C	-10.47219138	0.664299207	3.620229613
C	-11.29326038	0.712628953	6.146232205
C	-9.679468276	-0.124583975	8.083804315
C	-7.260248438	-1.037465317	7.491437533
C	-7.067468027	3.51260593	-1.976783927
C	-5.137496395	5.349703191	-1.696405261
C	-5.307086088	7.707612754	-2.934260916
C	-7.420542568	8.268337962	-4.43716389
C	-9.370469707	6.483542651	-4.695893854
C	-9.179701854	4.127005029	-3.485176555
P	-2.452265479	4.535206661	0.33638259
C	0.379602517	6.146640386	-1.066002071
C	1.025697992	4.975342775	-3.636622987
P	-3.342944428	-2.27257331	3.972769362
C	-3.780523743	-5.820203425	3.940523075
C	-4.452882632	-6.876309	6.558234077
C	-7.486004571	-2.812681606	-2.893482516
C	-5.356855805	-3.882302502	-4.111445024
C	-5.592487646	-6.099911238	-5.572607727
C	-7.967699542	-7.255856715	-5.83679711
C	-10.10368534	-6.186415342	-4.675590636
C	-9.858482032	-3.981847606	-3.212473956
P	-2.370943004	-2.147448874	-3.681929171
C	-2.043455355	-0.36536532	-6.774299694
C	-4.128531928	1.614362801	-7.077011144
C	0.185690159	-4.61166876	-3.963228134
C	0.247263106	-6.293464548	-1.60284303
Fe	-1.787688482	0.0089025	0.334303891
N	1.679418513	-0.41090394	0.808362479
C	2.754975039	-3.431759667	-4.636335355
C	-3.090507252	6.330350112	3.357449966
C	-2.97998284	9.2049108	2.989620443
C	-5.629756825	5.519098242	4.487528871
C	2.644898492	6.085309325	0.745334443
C	-1.209439844	-1.740031478	6.764440992
C	1.245172675	-3.273147393	6.551706963
C	-0.730549226	1.094827954	7.119280538
C	-5.767640692	-6.580285291	1.980087169
C	-2.006796558	-2.142427872	-9.066813394
H	2.890436277	-1.768668388	0.157627726
H	-5.955462462	6.523922319	6.286767359
H	-5.714769935	3.477755601	4.865621496
H	-7.207536417	5.981255334	3.202379039
H	-11.73329256	1.394916464	2.141845836
H	-6.01640802	-1.674669631	9.020802342
H	-11.95573789	-7.093812699	-4.883105242
H	-13.18075853	1.430917636	6.611446875
H	-10.68499344	2.726846465	-3.781205934
H	-2.276976372	-2.440507603	8.421702466
H	-3.791557854	9.110365912	-2.764425559
H	-11.02244184	6.916299384	-5.871123985
H	-1.916684967	-6.560189943	3.350046019
H	-11.53703883	-3.211119023	-2.26643737
H	-10.30357679	-0.063385194	10.05892906
H	-5.971322934	-8.657158563	1.947976942
H	-5.274235088	-5.959015148	0.062028371
H	-7.633543049	-5.764636028	2.436333198
H	-6.276848186	-6.114777714	7.227452241
H	-3.007485914	-6.493613002	8.011216155
H	-4.658620896	-8.950599016	6.423976594
H	-3.945676358	-6.959610018	-6.48886412
H	-3.843822009	-3.10094043	-9.299952687
H	-0.516082317	-3.595950412	-8.989574618
H	-1.673730437	-1.010714354	-10.79018316
H	3.223203821	-1.789925917	-3.437882379
H	2.816980733	-2.778025918	-6.613425418
H	4.270794291	-4.85068888	-4.411378577
H	0.488138937	1.421869627	8.783473527
H	-2.505587881	2.148131065	7.402236791
H	0.241380388	1.906822486	5.458326539
H	1.666872621	-7.806239451	-1.834239995
H	-1.59994419	-7.200797654	-1.276547798
H	0.737543103	-5.204456951	0.106667481
H	-1.547946486	5.732773355	4.637297226
H	-0.414817563	-5.804838062	-5.572161752
H	2.275988045	-2.80444051	4.800718852
H	0.905314878	-5.330399639	6.564305767
H	2.490865025	-2.83618413	8.170000393
H	-0.196527739	0.596975824	-6.598256586
H	-4.50498994	9.859608309	1.72414833
H	-1.158175353	9.875277918	2.234397063
H	-3.261873287	10.14038193	4.835359422
H	-8.147119589	-8.997224229	-6.944427958
H	-0.199511616	8.135433523	-1.353563587
H	3.32919856	4.131451555	0.98031055
H	2.214031484	6.878465178	2.624772908
H	4.213278586	7.205246069	-0.056618085
H	-3.907335705	2.588441034	-8.910529263
H	-4.087902816	3.050189945	-5.578974215
H	-6.018573646	0.73286981	-7.048635016
H	2.654031538	5.966969005	-4.486841011
H	-0.569202519	5.108579806	-4.973451159
H	1.549395906	2.967342462	-3.402285608
H	-7.539859876	10.09463166	-5.407768806
H	2.559841918	0.519296742	2.261091334
Ga	-6.869745981	0.034684034	-0.563230985

99
GaP3FeNH3+ S=4
C	-6.542736433	-1.046987647	5.085685774
C	-8.221956524	-0.336461959	3.129479074
C	-10.70472029	0.366104203	3.789683245
C	-11.48024122	0.403583141	6.33236456
C	-9.780313511	-0.281896117	8.255474596
C	-7.309611864	-1.029861059	7.637658872
C	-6.985984925	3.385121226	-1.835874608
C	-5.044293212	5.219429251	-1.663074271
C	-5.215147132	7.528491283	-2.989200924
C	-7.340321804	8.034102628	-4.495038642
C	-9.299255378	6.246981065	-4.660232832
C	-9.108338236	3.944313866	-3.349730435
P	-2.377753577	4.425184916	0.394361278
C	0.427964388	6.122075836	-0.989233837
C	1.115144399	4.994572628	-3.568481353
P	-3.408364857	-2.036349985	3.955990483
C	-3.736001795	-5.614962159	3.945659351
C	-4.340101886	-6.705073356	6.565539758
C	-7.448552088	-2.772245246	-2.802085911
C	-5.373460828	-3.753857817	-4.17750796
C	-5.675820789	-5.863111546	-5.784018949
C	-8.063928176	-6.991289387	-6.048142191
C	-10.14991371	-6.003945276	-4.733635464
C	-9.834087558	-3.91634025	-3.121066014
P	-2.334964508	-2.091089682	-3.746240331
C	-1.954666573	-0.302095399	-6.831781383
C	-4.044677221	1.678687189	-7.113554667
C	0.08832202	-4.69447278	-4.106459927
C	0.01766327	-6.478387478	-1.826699988
Fe	-1.870862888	-0.053067289	0.29208552
N	2.032077314	-0.56195353	0.848606087
C	2.755817857	-3.719704797	-4.700438645
C	-3.087392984	6.324514638	3.348940529
C	-3.070852211	9.18848908	2.897256299
C	-5.616908577	5.469481593	4.473303012
C	2.672112438	6.145005773	0.849978028
C	-1.258856182	-1.519179185	6.769683093
C	1.194688641	-3.069370666	6.692810923
C	-0.748431705	1.302021306	7.169048365
C	-5.722385531	-6.458252446	2.018478845
C	-1.87664167	-2.01388681	-9.171508001
H	2.647455291	-2.399184961	0.956704091
H	-5.992516213	6.500695695	6.248341667
H	-5.657310922	3.43408025	4.891849005
H	-7.193490083	5.858332429	3.1622148
H	-12.04713638	0.956556692	2.321160059
H	-6.007133244	-1.569438341	9.156427987
H	-12.01387343	-6.887768299	-4.939141291
H	-13.40690961	0.991248285	6.821915123
H	-10.62225264	2.538780921	-3.56877615
H	-2.370925997	-2.214290377	8.398182934
H	-3.697203828	8.936057574	-2.886743753
H	-10.9617873	6.638144926	-5.8356217
H	-1.861790313	-6.306086029	3.320322517
H	-11.47061496	-3.215225398	-2.054177661
H	-10.37748776	-0.23356826	10.23946027
H	-5.854490616	-8.541539449	2.005178952
H	-5.282619803	-5.833061121	0.08880768
H	-7.608379456	-5.703184024	2.494432828
H	-6.181626776	-6.005844451	7.25409738
H	-2.900255294	-6.280219457	8.011904015
H	-4.479352026	-8.784888932	6.427073855
H	-4.071299682	-6.669521938	-6.816319644
H	-3.706680804	-2.970832786	-9.456981369
H	-0.380277149	-3.463730054	-9.119670924
H	-1.529406383	-0.834697703	-10.86011625
H	3.590489103	-2.638197523	-3.126517874
H	2.811073449	-2.500570658	-6.39012404
H	4.033121545	-5.332175981	-5.05790113
H	0.432271074	1.603154835	8.865708739
H	-2.515448472	2.3771791	7.411481331
H	0.268297647	2.12787698	5.538959264
H	1.401362319	-8.025149106	-2.052374862
H	-1.866682813	-7.335601268	-1.593169522
H	0.45824347	-5.481723239	-0.043718814
H	-1.550412579	5.825630718	4.676512823
H	-0.551902076	-5.780069421	-5.773498843
H	2.550436751	-2.357554295	5.276164499
H	0.879858378	-5.093267355	6.308102367
H	2.16465483	-2.936218672	8.538272112
H	-0.114555198	0.670678923	-6.619085148
H	-4.573522748	9.741139488	1.558632887
H	-1.251705458	9.909689831	2.181167257
H	-3.452758304	10.17191201	4.699858499
H	-8.291069478	-8.646358778	-7.273996196
H	-0.175950511	8.100624768	-1.286066349
H	3.382643795	4.222424861	1.240274505
H	2.203622873	7.02162516	2.682250818
H	4.26286689	7.224062072	0.034880565
H	-3.76839926	2.749137675	-8.884583323
H	-4.083000867	3.024449986	-5.533441263
H	-5.922452726	0.774742362	-7.199009973
H	2.753145784	5.988496765	-4.39734736
H	-0.472856722	5.135028413	-4.912428123
H	1.609659272	2.968425275	-3.412852957
H	-7.463968474	9.819740757	-5.538687143
H	3.019818267	0.261904704	-0.60666256
H	2.623006014	0.313798473	2.477863709
Ga	-6.75866032	-0.062971344	-0.309726113

97
GaP3FeNH S=5
C	-5.604706615	-5.885965894	-5.51234814
C	-5.268605594	-3.679863701	-4.05150858
C	-7.317917211	-2.564628595	-2.728040772
C	-9.718443877	-3.70008377	-2.980615898
C	-10.07179243	-5.891002014	-4.442181113
C	-8.006590105	-7.00203059	-5.691879682
P	-2.201740706	-2.061386966	-3.735011578
C	0.293782494	-4.575282083	-4.009326114
C	2.894514306	-3.329610521	-4.32655066
Fe	-1.832609162	-0.05499292	0.343024978
N	1.466092998	-0.201688581	0.791806589
H	3.081079409	-0.238186751	1.865798422
C	-7.138470707	3.639735366	-1.857194499
C	-5.083816835	5.361198395	-1.820785145
C	-5.17196311	7.643286477	-3.197924955
C	-7.326878292	8.23854643	-4.629458642
C	-9.395132523	6.569438263	-4.662511842
C	-9.289224711	4.297186206	-3.288427719
P	-2.385743339	4.389168626	0.150921088
C	-2.996697468	6.226184628	3.171406428
C	-5.505420404	5.416204544	4.368683994
C	0.450195126	6.053348386	-1.205955189
C	2.671876222	5.954657439	0.65544773
C	1.152783964	4.828371215	-3.735782587
C	-8.276832281	-0.251789	3.125631592
C	-10.73492001	0.491105807	3.838555342
C	-11.52177929	0.393569483	6.377041466
C	-9.853173792	-0.47024512	8.255882777
C	-7.41010939	-1.269340383	7.587705852
C	-6.63577143	-1.158755499	5.040003534
P	-3.496505464	-2.180811989	3.880949459
C	-1.287117036	-1.730921109	6.645316436
C	-0.65965615	1.08319102	6.922618629
C	-3.880690566	-5.748573356	3.815341947
C	-5.859196034	-6.555962626	1.868948595
C	-4.515353198	-6.858031569	6.420231156
C	-1.944743621	-0.32348143	-6.856954425
C	-1.856141921	-2.098489849	-9.145700011
C	-4.094078441	1.594225879	-7.128678146
C	1.109465772	-3.332288263	6.311443402
C	0.204128217	-6.265747935	-1.659360959
C	-2.930131865	9.096820355	2.771149205
H	-5.833114034	6.484179489	6.133098609
H	-5.553328741	3.390724264	4.832318853
H	-7.110107807	5.787592421	3.085019488
H	-12.04750299	1.22381688	2.405995534
H	-6.116616417	-1.939516638	9.063712353
H	-11.95051091	-6.761307826	-4.576595443
H	-13.42702197	1.024295815	6.901990378
H	-10.89598325	2.983648909	-3.392081087
H	-2.317187855	-2.373257919	8.351519927
H	-3.561958018	8.950050996	-3.195103594
H	-11.0767639	7.030338687	-5.787019834
H	-2.005241313	-6.437760256	3.205648266
H	-11.34178477	-2.905820538	-1.956516614
H	-10.45047087	-0.51903218	10.2411289
H	-6.06133059	-8.634973178	1.879897668
H	-5.356109363	-5.970126737	-0.056294942
H	-7.726215218	-5.727283701	2.298946328
H	-6.382678519	-6.195087295	7.075476686
H	-3.110067808	-6.397512869	7.890424861
H	-4.607556716	-8.941654942	6.273987141
H	-3.996921951	-6.768500124	-6.478710621
H	-3.639013491	-3.167010925	-9.335615598
H	-0.279059638	-3.461003179	-9.077131299
H	-1.622494292	-0.965576355	-10.8871639
H	3.233894002	-2.048374312	-2.704268018
H	3.042585687	-2.228408521	-6.092535637
H	4.38837683	-4.791062352	-4.363419217
H	0.630535471	1.390645683	8.538447857
H	-2.372296048	2.229291023	7.231987584
H	0.291478918	1.751666522	5.185244105
H	1.66177225	-7.758070332	-1.779392584
H	-1.652161103	-7.190918166	-1.440517445
H	0.589261962	-5.105454199	0.036382897
H	-1.426040253	5.659162853	4.429786399
H	-0.162552352	-5.719469683	-5.701420909
H	1.957616435	-2.950915073	4.44088854
H	0.739088899	-5.379224493	6.457987885
H	2.508783408	-2.834602429	7.781444354
H	-0.130022607	0.699576615	-6.702331363
H	-4.458124732	9.702248924	1.48229551
H	-1.117999775	9.777136881	1.999791343
H	-3.229181025	10.06537114	4.59924948
H	-8.261691795	-8.738643554	-6.794576455
H	-0.101009641	8.044409195	-1.536192389
H	3.10259583	3.958543503	1.088176118
H	2.283749151	6.959173491	2.442070406
H	4.364806276	6.827880988	-0.203459254
H	-3.901545584	2.625158412	-8.935855373
H	-4.1062993	2.988363775	-5.588948189
H	-5.956715351	0.653066675	-7.117077117
H	2.80354289	5.794164888	-4.577889905
H	-0.418528985	4.929191883	-5.104324143
H	1.652006145	2.825800085	-3.418163087
H	-7.388770602	10.00113368	-5.719541493
Ga	-6.649668476	0.240707646	-0.250167615

97
GaP3FeNH+ S=6
C	-5.530695491	-6.079018426	-5.40208262
C	-5.268386386	-3.812276811	-4.021237058
C	-7.378292071	-2.717821133	-2.783099833
C	-9.745179723	-3.928186943	-2.999913781
C	-10.01425972	-6.172737504	-4.394769774
C	-7.900663397	-7.25906169	-5.580436863
P	-2.241528889	-2.140842391	-3.732167541
C	0.295403879	-4.609333059	-3.925909823
C	2.887514761	-3.378236953	-4.346710259
Fe	-1.943101449	-0.045638776	0.354584432
N	1.347695987	-0.062646311	0.617562501
H	3.010624749	-0.530992257	1.497277259
C	-7.201058436	3.685908935	-1.986670974
C	-5.186833365	5.436322568	-1.725338858
C	-5.264629611	7.78651449	-2.985387457
C	-7.357197058	8.422203243	-4.488931048
C	-9.379659445	6.718840011	-4.734113565
C	-9.288020956	4.36781661	-3.50074034
P	-2.519845865	4.511182573	0.29843122
C	-3.10045855	6.292257013	3.340177869
C	-5.613083771	5.496156967	4.536608838
C	0.355126784	6.069250432	-1.070613003
C	2.578382021	5.969799815	0.787760685
C	1.021243908	4.879539329	-3.62728774
C	-8.123637853	-0.150716998	3.038570019
C	-10.51652814	0.793193648	3.743660855
C	-11.32152123	0.745995848	6.274947122
C	-9.721029023	-0.225894083	8.158206613
C	-7.335622055	-1.183121628	7.50125844
C	-6.543626494	-1.160083976	4.95364116
P	-3.458599447	-2.409124921	3.979617729
C	-1.236474266	-1.855059108	6.683209225
C	-0.703775586	0.979977958	6.952729525
C	-3.913534006	-5.945811631	3.926888701
C	-5.912437178	-6.692017238	1.974572948
C	-4.560383482	-7.006409085	6.549148273
C	-1.963909223	-0.374307504	-6.824789396
C	-1.865989284	-2.166642822	-9.100970194
C	-4.111121881	1.544384352	-7.107095584
C	1.191905075	-3.406074509	6.341314303
C	0.233052365	-6.268283947	-1.552444034
C	-2.993059745	9.166925415	2.967111915
H	-5.91814793	6.555881368	6.307463639
H	-5.672895493	3.468560194	4.986856876
H	-7.217217484	5.903372162	3.264439535
H	-11.76436155	1.636374331	2.314589481
H	-6.095636678	-1.922588471	8.987871975
H	-11.86553559	-7.095534239	-4.527145089
H	-13.18311312	1.499696109	6.78543018
H	-10.85436771	3.032957533	-3.777192155
H	-2.233336927	-2.530454787	8.395051658
H	-3.693388471	9.127369668	-2.828923802
H	-11.01251322	7.209592439	-5.912985198
H	-2.053183665	-6.677887756	3.317971697
H	-11.40594664	-3.151874219	-2.026001844
H	-10.32599461	-0.234936422	10.14003989
H	-6.130093944	-8.767112278	1.945798088
H	-5.410813155	-6.072495092	0.057595073
H	-7.771154796	-5.862652343	2.436629885
H	-6.396779655	-6.280185442	7.222208251
H	-3.117679624	-6.59346991	7.996721956
H	-4.725759086	-9.084482333	6.416729494
H	-3.89349535	-6.951690175	-6.323335449
H	-3.650867743	-3.228054748	-9.303611196
H	-0.292559841	-3.530953281	-9.02268262
H	-1.616197725	-1.038946862	-10.8412908
H	3.301746509	-2.031939364	-2.804988531
H	3.00158052	-2.357301071	-6.160641367
H	4.371288037	-4.847499023	-4.361771376
H	0.569108033	1.321005495	8.572570642
H	-2.452106742	2.069148071	7.266898384
H	0.235645069	1.698676712	5.230053291
H	1.695989521	-7.752818783	-1.669928308
H	-1.613741081	-7.205879127	-1.310751841
H	0.624611179	-5.106026786	0.137953787
H	-1.525783778	5.687688269	4.576325212
H	-0.185100565	-5.785275617	-5.588309462
H	2.111033851	-2.951797575	4.523824841
H	0.85286364	-5.462567085	6.400345568
H	2.539799483	-2.946659409	7.867687676
H	-0.146850618	0.643160731	-6.651369229
H	-4.551008551	9.823850911	1.742992679
H	-1.192141291	9.83083156	2.159329582
H	-3.219078549	10.10547491	4.818898018
H	-8.093353101	-9.030281208	-6.63686936
H	-0.190885016	8.064674618	-1.377419489
H	3.044460296	3.984041578	1.222444939
H	2.194193139	6.976509839	2.572484186
H	4.256296312	6.857088595	-0.080950198
H	-3.897097168	2.575158149	-8.90986408
H	-4.136466888	2.94113763	-5.569516135
H	-5.973535803	0.604166232	-7.128281303
H	2.648256535	5.877327956	-4.472804125
H	-0.566469975	4.998013819	-4.97461523
H	1.55502351	2.879458858	-3.365543663
H	-7.402650641	10.24511811	-5.472125319
Ga	-7.036909265	0.248829689	-0.527815627

96
GaP3FeN S=2
C	-5.523792322	-6.022986157	-5.382248055
C	-5.343948975	-3.773320107	-3.963485137
C	-7.525171035	-2.672112438	-2.865467326
C	-9.877893299	-3.857747401	-3.264517014
C	-10.06521807	-6.10266268	-4.674950019
C	-7.882344392	-7.196653484	-5.718350966
P	-2.341763743	-2.067980221	-3.40806817
C	0.180147592	-4.574906028	-3.752952638
C	2.809162936	-3.390094985	-4.031275283
Fe	-1.887301615	-0.062661429	0.279193808
N	0.999136002	-0.246068799	0.688200464
C	-7.317478794	3.657224782	-1.944936373
C	-5.183456424	5.271024444	-1.790326539
C	-5.149097424	7.608264182	-3.070593318
C	-7.24622856	8.360658643	-4.517705907
C	-9.388580842	6.797394037	-4.656322989
C	-9.413867268	4.467614937	-3.375623462
P	-2.558486985	4.102472605	0.198770843
C	-3.170389755	6.028330302	3.192327586
C	-5.736411078	5.372351559	4.355446463
C	0.353758622	5.762812442	-1.038629388
C	2.550077703	5.534393685	0.838817306
C	1.103154087	4.798203627	-3.659535917
C	-8.272912989	-0.261609907	3.025825706
C	-10.71057088	0.461962451	3.821207657
C	-11.3753841	0.45962297	6.395551333
C	-9.594681933	-0.278804525	8.221644719
C	-7.167755792	-1.050942844	7.467642102
C	-6.509605754	-1.042854816	4.885297325
P	-3.388048412	-2.047013709	3.677216194
C	-1.15991957	-1.615895369	6.437501364
C	-0.711124731	1.178359518	7.025340362
C	-3.818913529	-5.628511495	3.763378257
C	-5.899093822	-6.46361171	1.938613349
C	-4.309575251	-6.703055129	6.413486724
C	-1.988035357	-0.371977472	-6.573979275
C	-1.806160555	-2.146810146	-8.859523665
C	-4.117070739	1.545384017	-6.965632575
C	1.338750023	-3.011875748	5.987410172
C	0.095988639	-6.467791784	-1.57213876
C	-2.956559685	8.896382773	2.814522199
H	-6.037236581	6.491449265	6.092917362
H	-5.884850956	3.365180836	4.856027357
H	-7.297903121	5.802303939	3.037141386
H	-12.10737518	1.103371405	2.425117673
H	-5.789790172	-1.613217627	8.909605187
H	-11.90782388	-7.019797795	-4.932139856
H	-13.26920527	1.068054314	6.983023725
H	-11.08183026	3.242550838	-3.554858317
H	-2.140332165	-2.486773768	8.067307006
H	-3.484426334	8.840048148	-2.990663572
H	-11.02601342	7.380427461	-5.788682793
H	-1.99028602	-6.353846967	3.066037189
H	-11.59684866	-3.06140169	-2.413790655
H	-10.09030041	-0.25047753	10.23506099
H	-6.092187928	-8.543648383	1.971902765
H	-5.494641406	-5.891773023	-0.013420835
H	-7.745395939	-5.637882647	2.456870741
H	-6.085428377	-5.95223859	7.21434699
H	-2.768163438	-6.326636801	7.765498845
H	-4.520181449	-8.779181959	6.280153317
H	-3.831996103	-6.899469483	-6.196404434
H	-3.548389784	-3.275528448	-9.081012796
H	-0.18416704	-3.453742851	-8.779195187
H	-1.587146965	-1.003765831	-10.59641442
H	3.277344475	-2.272223711	-2.328630146
H	2.957194633	-2.140959554	-5.695938814
H	4.247010198	-4.892374349	-4.239547669
H	0.452407995	1.368246759	8.752372414
H	-2.498915258	2.204495926	7.330706877
H	0.315040023	2.082515994	5.453205381
H	1.466062763	-8.010919468	-1.8995546
H	-1.795039516	-7.317743356	-1.358796238
H	0.600855432	-5.520294439	0.213625981
H	-1.663189544	5.396851858	4.492113346
H	-0.2942965	-5.580763785	-5.523837675
H	2.273431246	-2.266877676	4.27252339
H	1.085891439	-5.070042621	5.752369815
H	2.62393387	-2.71094442	7.60828119
H	-0.185675041	0.660512196	-6.362811828
H	-4.426976376	9.593761637	1.506535027
H	-1.098099069	9.511105016	2.103788641
H	-3.256226786	9.853695356	4.648815107
H	-8.010509397	-8.969244944	-6.784987985
H	-0.188012633	7.774280403	-1.202268333
H	3.008591404	3.521621814	1.163763273
H	2.132344293	6.420348319	2.680181568
H	4.24940637	6.469921505	0.06306772
H	-3.854619904	2.541885741	-8.784048003
H	-4.172422707	2.968294884	-5.456880899
H	-5.983925518	0.61397769	-7.006609396
H	2.733201614	5.884293487	-4.387360158
H	-0.459171325	4.98007276	-5.028612265
H	1.653166437	2.791185971	-3.54475962
H	-7.201988181	10.16450806	-5.538118336
Ga	-7.021700749	0.199842318	-0.490595581

99
GaP3FeNNH2 S=3
Fe	0.096294775	-0.560303799	-1.936871022
P	-1.048127152	3.485870085	-1.480127994
P	4.184605772	-1.062479622	-0.729610032
P	-3.324597077	-2.915647114	-0.483378717
N	0.212811509	-0.895170829	-5.158636761
C	-2.371619526	-4.691109067	2.394927408
C	4.618726887	-4.33821783	0.682355541
H	2.844835296	-4.561865028	1.760831694
C	-0.787059596	-3.326545385	4.074117264
C	5.410469225	1.051133706	1.775921157
C	-2.747750616	4.670027282	-4.399080239
H	-1.314659795	4.247924825	-5.863659567
C	-2.549635507	2.721867037	3.431427075
C	4.222341713	3.081196572	5.713464134
H	2.825025297	3.470576531	7.200671042
C	-4.191439021	-5.528777419	-2.786661967
H	-5.779270067	-6.596775041	-1.932101353
C	-0.015195288	-4.520234361	6.328656918
H	1.230017071	-3.508956869	7.6485796
C	-0.784646416	-6.99816799	6.908201908
H	-0.14400658	-7.907031774	8.659634104
C	7.811405962	2.195737046	1.896434662
H	9.234245019	1.865983615	0.431305424
C	-2.382937096	-8.312266536	5.241085513
H	-3.001461467	-10.23941681	5.689171704
C	8.396527534	3.81773245	3.920639377
H	10.2519079	4.740398794	3.995461193
C	6.608289142	4.254228952	5.834618256
H	7.065795619	5.529894247	7.406093722
C	6.435409437	-0.985494069	-3.508561916
H	5.47667389	-2.322887269	-4.805526315
C	-3.967321281	3.121338134	5.648056933
H	-3.536917257	2.023594333	7.35849341
C	-3.145088212	4.167095569	1.254099741
C	1.680765887	5.809770247	-0.997888782
H	3.144697039	4.528562384	-0.241442749
C	-6.46575088	-1.409954904	0.580414264
H	-5.961987687	0.612579293	0.640692748
C	-5.137290415	5.934146352	1.301125576
H	-5.604657482	7.063401336	-0.364023614
C	-5.97887239	4.860651517	5.698495613
H	-7.095507783	5.117916943	7.428418946
C	-4.972417479	-4.514931789	-5.394485921
H	-5.206943831	-6.107940685	-6.728029749
H	-3.457928594	-3.265684865	-6.109191683
H	-6.754495364	-3.447716514	-5.372944933
C	-6.571292084	6.253581878	3.51702411
H	-8.148022879	7.601440381	3.536055542
C	-1.897326612	-7.273119363	-3.133695053
H	-2.417228066	-8.932181745	-4.293304709
H	-1.103395972	-7.957188885	-1.334450897
H	-0.396696979	-6.231604363	-4.143676193
C	-3.455606121	7.493565365	-4.577391018
H	-3.344306921	8.141463639	-6.561512751
H	-2.233996441	8.738282616	-3.442742755
H	-5.419341489	7.819008331	-3.955319631
C	6.335416468	1.644054178	-4.7202751
H	7.322881521	1.663646858	-6.563211615
H	7.238000692	3.085382315	-3.508531681
H	4.356665336	2.239382161	-4.985488715
C	-3.19360882	-7.15397213	2.992184802
H	-4.462541022	-8.194183219	1.722022388
C	2.694772144	6.954169496	-3.468410905
H	4.652772193	7.62221603	-3.177128519
H	1.570010928	8.594393199	-4.093341448
H	2.730903707	5.588073246	-5.041216738
C	-5.038140264	2.973973511	-4.919270821
H	-5.860222155	3.385580429	-6.798454173
H	-6.5292967	3.289752417	-3.488920103
H	-4.486825893	0.965049122	-4.865562915
C	4.649334781	-6.375573148	-1.378218843
H	4.274925232	-8.249846992	-0.533806059
H	6.487800204	-6.492898685	-2.357189577
H	3.180817264	-6.032102196	-2.815805323
C	1.201274337	7.842346448	1.011139542
H	2.923474359	9.003713549	1.25804171
H	0.733260983	6.995320172	2.854066608
H	-0.367408114	9.117650806	0.483225649
C	6.803590449	-4.568841897	2.567485861
H	6.824269722	-6.495130452	3.380032193
H	6.591035943	-3.21645183	4.137481671
H	8.66366489	-4.230938077	1.68509147
C	-8.676630301	-1.724671784	-1.266522801
H	-10.34691388	-0.736212735	-0.491253206
H	-9.211679799	-3.72582184	-1.532314671
H	-8.287221995	-0.892345688	-3.13378954
C	9.167479105	-1.901157087	-3.146218268
H	10.12902278	-1.980321495	-5.002029487
H	9.272264419	-3.802913218	-2.309953983
H	10.28252713	-0.624717004	-1.935126804
C	-7.253014566	-2.207585629	3.254095175
H	-8.946384927	-1.119847928	3.819378402
H	-5.76109846	-1.823691544	4.650786091
H	-7.720279589	-4.240365921	3.354328138
C	3.573600621	1.491012817	3.680209521
N	1.032776906	-0.638742551	-7.438425046
H	2.756065411	0.184463727	-7.844519633
H	0.021741299	-1.319094982	-8.952980071
Ga	0.13613776	0.134384095	2.873228431

99
GaP3FeNNH2+ S=4
C	8.944417722	24.47163407	37.51684632
C	10.16034877	22.32845031	36.47335278
C	11.18915915	20.52369571	38.14039169
C	11.04638278	20.86306407	40.7731109
C	9.86539843	23.02116155	41.77856804
C	8.793436163	24.82690069	40.15406496
C	14.05951519	21.95535979	31.39405239
C	15.5344899	24.05881584	30.64963446
C	17.89375062	23.71880308	29.44924074
C	18.80299046	21.26933818	28.99214055
C	17.36816487	19.16185701	29.74001668
C	15.01491915	19.51223303	30.91916421
P	14.22403097	27.18371611	31.37876828
C	15.66632476	29.38734843	28.99613732
C	15.43430418	32.16194071	29.80484373
P	7.558953669	26.60922613	35.15319388
C	4.085504754	25.71246227	35.24621187
C	2.947511676	26.02845282	37.89774708
C	8.025481698	20.50090372	30.7003755
C	6.81883109	21.67277392	28.61619655
C	4.818110002	20.45691279	27.33481483
C	4.022648683	18.04577153	28.10485366
C	5.237016932	16.83724442	30.13504503
C	7.21124595	18.06591601	31.42014951
P	8.022641439	24.78621489	27.66407126
C	9.928638115	24.07985227	24.71864584
C	8.294773341	23.07917236	22.54036231
C	5.209963613	26.56362704	26.41372263
C	3.412732014	27.22890513	28.58472127
Fe	9.75886134	27.10461784	31.18798909
N	9.272370244	30.18498293	30.15410103
N	8.81291357	32.54503733	30.08939491
C	6.00709167	28.89545838	24.88776121
C	15.9059666	28.06120666	34.41443946
C	18.77984132	28.25097107	34.06213026
C	15.26007899	26.18708966	36.5213367
C	7.513513314	29.83421197	36.66796055
C	10.16875806	30.99499136	36.68916328
C	5.525385361	31.53370882	35.40457092
C	14.53634223	28.89287324	26.37693722
C	3.659401746	23.01670557	34.29080602
C	12.07676918	22.2316283	25.3027583
H	10.73645824	25.93551231	24.1937574
H	6.93558404	29.51608791	38.64981084
H	15.13642287	29.94413545	34.90346846
H	3.179290366	27.06241459	33.93095114
H	17.69818853	28.89748039	28.95041918
H	4.234218641	25.23161578	25.13177966
H	4.707020561	21.63388525	35.44977317
H	4.258535637	22.75838379	32.32082511
H	1.629144238	22.54481261	34.41679595
H	5.829786226	33.53102084	35.94049158
H	3.584942757	31.04133312	35.98272318
H	5.578021793	31.37607164	33.32424323
H	15.91125783	24.26280422	36.04685293
H	13.22222479	26.06825801	36.90083906
H	16.21031455	26.75968046	38.28930211
H	3.841410719	21.37827333	25.75605447
H	11.33033492	20.39533417	25.95195104
H	13.36352339	22.93636954	26.77024403
H	13.19462723	21.88909654	23.5732526
H	4.310244214	29.90401656	24.20533197
H	7.158968566	28.41297351	23.22035569
H	7.106859368	30.20958339	26.06975468
H	13.88912804	17.84309084	31.42677678
H	7.875737909	26.50024941	40.96373891
H	12.16817901	18.85369181	37.39171244
H	12.48097971	29.26860371	26.38951145
H	14.84138749	26.91939633	25.78020517
H	15.42718748	30.13248067	24.95308905
H	2.455929658	17.11409119	27.1201854
H	4.364655098	28.46275267	29.97612095
H	2.739891245	25.52105946	29.57141342
H	1.742113956	28.24809112	27.85831054
H	0.902512415	25.61394139	37.80596497
H	3.149748277	27.94603919	38.68776977
H	3.798256933	24.67534277	39.2387043
H	10.90650147	31.23670245	34.75271745
H	11.51038235	29.79221091	37.73422152
H	10.13716561	32.86534591	37.61772557
H	8.082353006	17.12424469	33.05219447
H	4.616808815	14.95444225	30.73872182
H	16.30664145	33.39193511	28.35973992
H	16.39744279	32.5555272	31.60948117
H	13.44526349	32.73594881	30.00521139
H	19.65373572	28.78834115	35.88136961
H	19.35898002	29.67470585	32.65567513
H	19.58963243	26.40967483	33.50919828
H	18.07209353	17.2471846	29.37169394
H	11.88786082	19.46087216	42.04714725
H	19.02839322	25.33997268	28.83577138
H	9.502336686	22.81032669	20.85728151
H	6.745768608	24.36033298	21.98852826
H	7.47786741	21.21826077	23.01132363
H	20.62903282	21.00789646	28.0502727
H	9.774899446	23.2979195	43.83092589
H	8.027029383	33.50629944	31.60145739
H	9.142126539	33.59645639	28.47972997
Ga	10.58191644	22.33690116	32.75554527

100
GaP3FeNNH3+ S=5
C	-6.685828385	-1.239940023	4.886162819
C	-8.208201207	-0.126169455	2.988547079
C	-10.62924085	0.753033188	3.674982538
C	-11.49990004	0.558552023	6.178391565
C	-9.94716499	-0.514474161	8.049241224
C	-7.539633109	-1.428171864	7.406702213
C	-7.266960745	3.798797394	-1.88313099
C	-5.253810928	5.55450982	-1.766827795
C	-5.460786963	7.96674523	-2.889895816
C	-7.707331185	8.647855441	-4.127568168
C	-9.736507769	6.934232885	-4.234046676
C	-9.510997301	4.53225113	-3.120844916
P	-2.444797281	4.454318824	-0.040716039
C	0.228921424	6.189971807	-1.631054752
C	0.463525254	5.447177155	-4.415755183
P	-3.598983422	-2.409763648	3.805235691
C	-4.005578787	-5.975852607	3.756425955
C	-4.649308325	-7.069125316	6.367290479
C	-7.117366245	-2.58564046	-2.679236705
C	-5.067720147	-3.802816842	-3.903599716
C	-5.413838607	-6.088948937	-5.235809397
C	-7.826340468	-7.183557682	-5.370735843
C	-9.889314804	-5.981648398	-4.203125088
C	-9.527286741	-3.713580194	-2.869392287
P	-2.005135488	-2.215809717	-3.705437364
C	-1.81806205	-0.494015985	-6.828924117
C	-4.053827274	1.332402433	-7.079237241
C	0.502028424	-4.708192191	-3.911937188
C	0.381826724	-6.413945927	-1.574019037
Fe	-1.733192559	-0.00538005	0.282672794
N	1.576948113	-0.238252892	0.98120817
N	3.548505058	0.524999935	2.615435771
C	3.100399969	-3.452266975	-4.213144416
C	-2.712442973	6.132216107	3.120506655
C	-2.382974891	9.007124504	2.948696534
C	-5.239936559	5.452961607	4.363842516
C	2.745214603	5.81202658	-0.249595028
C	-1.438984877	-1.99304691	6.605040703
C	0.978297991	-3.564382537	6.239883253
C	-0.958559802	0.830099999	7.029359809
C	-5.993523437	-6.792225636	1.823067934
C	-1.687355362	-2.297939104	-9.092772562
H	-5.352114482	6.316579678	6.260407569
H	-5.515146825	3.4023423	4.567794988
H	-6.841545598	6.178109996	3.239421451
H	-11.84323682	1.656887308	2.254259974
H	-6.344772502	-2.257353456	8.884997174
H	-11.77524448	-6.837140646	-4.304318032
H	-13.37864498	1.272908186	6.684917537
H	-11.09830489	3.201848026	-3.270471541
H	-2.466761568	-2.730189391	8.269689116
H	-3.888000027	9.315928431	-2.841233478
H	-11.48552112	7.466317404	-5.211605785
H	-2.132200674	-6.676553609	3.151800519
H	-11.1504311	-2.849380087	-1.905170866
H	-10.60838016	-0.6384761	10.00936911
H	-6.186337863	-8.870196838	1.853622916
H	-5.505152063	-6.221216538	-0.109632462
H	-7.859573192	-5.972366063	2.269290856
H	-6.516705455	-6.403242519	7.015821811
H	-3.247176887	-6.62941817	7.846284638
H	-4.753352867	-9.150312833	6.218264786
H	-3.812452555	-7.042170263	-6.142518894
H	-3.40648458	-3.475402892	-9.219580744
H	-0.024186605	-3.554130772	-9.054828751
H	-1.574684221	-1.18007161	-10.8541107
H	3.437158614	-2.17341749	-2.593324086
H	3.253562272	-2.34710033	-5.975251675
H	4.597333298	-4.908316079	-4.252558434
H	0.45189021	1.142125909	8.541975975
H	-2.708368723	1.816901758	7.583374599
H	-0.302766252	1.735458341	5.265062358
H	1.832270901	-7.911187282	-1.6949634
H	-1.478058744	-7.337460758	-1.383107565
H	0.744274307	-5.285683049	0.144609403
H	-1.154974157	5.333519577	4.267014839
H	0.071781247	-5.844626245	-5.615451598
H	1.682959859	-3.394437576	4.277387545
H	0.648535112	-5.593691402	6.580313637
H	2.460865622	-2.969859577	7.591574121
H	-0.038841431	0.59734999	-6.715682279
H	-3.841095134	9.861841966	1.724267383
H	-0.506637466	9.59139003	2.255218066
H	-2.616216228	9.840266962	4.85034873
H	-8.09412411	-8.973086757	-6.378959538
H	-0.30678192	8.206028022	-1.511043914
H	3.410014588	3.871185244	-0.632848495
H	2.582212496	6.134891959	1.810735582
H	4.186652345	7.136703813	-0.972182838
H	-3.832990099	2.489905044	-8.802648578
H	-4.239050671	2.618145639	-5.454254179
H	-5.852769075	0.286956803	-7.235974906
H	1.989787133	6.537705982	-5.331556151
H	-1.295985521	5.798072842	-5.473022939
H	0.936920548	3.422433868	-4.584704258
H	-7.869679447	10.5123594	-5.016117396
H	3.213936605	0.090929842	4.516851751
H	5.240902209	-0.361593427	2.156402396
H	3.915198855	2.470091265	2.542148413
Ga	-6.67758351	0.404288009	-0.406321354

98
GaP3FeNNH S=4
C	8.960686374	24.58239092	37.27143515
C	10.09757963	22.44750117	36.1201743
C	11.16866507	20.59347196	37.70777669
C	11.14121301	20.85370047	40.35223299
C	10.03167732	22.99884577	41.46192741
C	8.928557251	24.86070034	39.9241401
C	14.12003934	21.86532757	31.35348942
C	15.59665623	24.01803555	30.75968455
C	18.02807236	23.76379935	29.69291903
C	19.01967969	21.34696057	29.21734677
C	17.59765888	19.19115722	29.84062003
C	15.17533422	19.46008036	30.90065245
P	14.10680937	27.08983073	31.51372119
C	15.51579295	29.37208322	29.16510719
C	15.21232183	32.12672	30.01967725
P	7.560208447	26.87714206	35.05747358
C	4.092889803	25.94666547	35.20794869
C	2.938818936	26.25511413	37.85092344
C	8.023884879	20.26794395	30.506894
C	6.679074504	21.53378456	28.5681238
C	4.640706292	20.35165504	27.32107085
C	3.925159601	17.88656777	28.00360591
C	5.265296684	16.59254946	29.89784093
C	7.301102427	17.78045776	31.12872539
P	7.879502244	24.7537664	27.85913257
C	9.799872176	24.11121794	24.88657258
C	8.215814914	23.00609476	22.72146421
C	5.043522204	26.46099035	26.50319927
C	3.244954569	27.2458144	28.63333825
Fe	9.675061434	27.05056222	31.16910884
N	9.214932018	30.30728412	30.51328505
N	8.566020851	32.02383575	29.05869104
C	5.785833086	28.72736913	24.85262932
C	15.84049893	27.97980859	34.53282514
C	18.70219625	28.28619367	34.17306096
C	15.2965526	26.06176491	36.62766781
C	7.552693006	29.98449622	36.80190812
C	10.25703661	31.00123124	36.97987875
C	5.770658585	31.88809105	35.52892813
C	14.37183779	28.8977185	26.54637762
C	3.732350844	23.23787912	34.25630907
C	12.05148464	22.38139477	25.43889984
H	10.50467388	26.00252011	24.34009023
H	6.844177987	29.59485358	38.73040577
H	15.00490549	29.82370509	35.05589188
H	3.151152343	27.26785616	33.88901056
H	17.55842817	28.92941109	29.08592766
H	4.069948528	25.04691395	25.30873928
H	4.728002191	21.8727523	35.48091208
H	4.453874738	22.96238918	32.32868259
H	1.70220672	22.743317	34.25675504
H	5.853757402	33.71974023	36.53234436
H	3.782530632	31.26033915	35.53521147
H	6.330830103	32.21624955	33.55080627
H	15.97974151	24.15998611	36.1057916
H	13.2695681	25.89125492	37.03857175
H	16.26908692	26.63229213	38.38585389
H	3.572755913	21.33374571	25.8394632
H	11.41768751	20.51952508	26.13538297
H	13.33658723	23.16323305	26.86768398
H	13.1467718	22.06801581	23.68691396
H	4.055613066	29.56945189	24.03215369
H	7.026874819	28.19655262	23.2659151
H	6.742195136	30.20883127	25.97530994
H	14.06221561	17.75489544	31.31041311
H	8.086691817	26.53426826	40.81253626
H	12.10266788	18.93845548	36.8684964
H	12.3102165	29.23535397	26.56381412
H	14.72029762	26.94139085	25.91856714
H	15.21886407	30.18322738	25.13388293
H	2.316414957	16.98162328	27.05949685
H	4.203656101	28.54750122	29.95344235
H	2.549739442	25.59727023	29.70332198
H	1.5852459	28.24376365	27.84923419
H	0.923563964	25.70323473	37.78967553
H	3.021813818	28.20849758	38.57346401
H	3.884819618	25.00215201	39.22702013
H	11.00331214	31.33934671	35.06098091
H	11.51794693	29.65576324	37.9532729
H	10.29582513	32.80433044	38.03614495
H	8.293342818	16.76521751	32.64434622
H	4.698737892	14.67133104	30.43627682
H	16.01351847	33.40689607	28.57446383
H	16.1963816	32.51825424	31.81414607
H	13.20694068	32.62224776	30.26143369
H	19.56261123	28.86523977	35.9881637
H	19.21766818	29.7246173	32.7548763
H	19.58196203	26.47614217	33.62215855
H	18.36566815	17.30122888	29.46239323
H	12.01219913	19.40165003	41.55131335
H	19.14781635	25.43284894	29.18415185
H	9.4295142	22.76889445	21.03576803
H	6.603101844	24.20200417	22.16088262
H	7.485354505	21.11828103	23.22804877
H	20.89410849	21.1505122	28.35537276
H	10.03081939	23.22761602	43.52345422
H	8.764107613	33.82439704	29.8983984
Ga	10.51186618	22.41294563	32.35646723

96
GaP3FeN+ S=1
C	-6.521524257	-1.053737748	4.844594514
C	-8.291834817	-0.177721184	3.033210756
C	-10.67430137	0.673035411	3.878114869
C	-11.30465543	0.648786446	6.45822788
C	-9.528036962	-0.194775962	8.239861679
C	-7.14493168	-1.043971644	7.437238298
C	-7.327329936	3.638835857	-2.036939579
C	-5.19280301	5.240114193	-1.774139145
C	-5.097010902	7.565218111	-3.076442021
C	-7.121780645	8.323196712	-4.617184871
C	-9.254984764	6.764129188	-4.866789347
C	-9.339268439	4.432106983	-3.598044228
P	-2.594580754	4.17778386	0.282568859
C	0.36046904	5.726658202	-0.970342244
C	1.103106844	4.746192694	-3.587185862
P	-3.425926082	-2.159924846	3.712126995
C	-3.85064581	-5.721603184	3.773560102
C	-4.307532457	-6.776988774	6.438295049
C	-7.573266454	-2.741949157	-2.824061537
C	-5.365034539	-3.756996652	-3.953212586
C	-5.498813922	-6.029664449	-5.342025234
C	-7.817468204	-7.287454825	-5.634420669
C	-10.01888766	-6.281519589	-4.546509113
C	-9.88485694	-4.034688128	-3.137703163
P	-2.36718056	-2.042982923	-3.519365481
C	-2.029170915	-0.339071671	-6.661586978
C	-4.173397806	1.561618655	-7.054784185
C	0.186500852	-4.516048618	-3.772481068
C	0.099252196	-6.413879787	-1.596119385
Fe	-1.99470231	-0.06706827	0.271444041
N	0.815010536	-0.257940058	0.659363243
C	2.806951956	-3.320674006	-4.072582806
C	-3.208463958	6.084778312	3.262634847
C	-2.985105887	8.948595907	2.850780374
C	-5.779135896	5.430747876	4.416299424
C	2.541182762	5.514959742	0.925706913
C	-1.156810971	-1.654763256	6.411842662
C	1.344300149	-3.043451182	5.959638757
C	-0.739859907	1.145517967	6.994957345
C	-5.957953122	-6.546098255	1.974461454
C	-1.841112929	-2.139636746	-8.927846714
H	-6.08140704	6.557578342	6.145667177
H	-5.925640694	3.425555696	4.92583762
H	-7.334945533	5.865105207	3.093245466
H	-12.06001487	1.416555718	2.52222692
H	-5.77055276	-1.667978111	8.854434633
H	-11.83070605	-7.263670732	-4.762693783
H	-13.16313872	1.32276672	7.078789376
H	-10.99066798	3.20430467	-3.879528384
H	-2.123844305	-2.536862849	8.042819935
H	-3.436765551	8.792735074	-2.926584849
H	-10.83585973	7.345091472	-6.07450954
H	-2.028813757	-6.443663761	3.054761193
H	-11.61370691	-3.31877861	-2.23793652
H	-9.989780204	-0.184781201	10.25998081
H	-6.15634413	-8.623220971	2.019758189
H	-5.572494344	-5.985516667	0.015422055
H	-7.795180774	-5.719131422	2.520790728
H	-6.077582234	-6.034434118	7.256965984
H	-2.749572312	-6.399939277	7.76919137
H	-4.513255602	-8.851947753	6.312019769
H	-3.795709582	-6.854076372	-6.181840315
H	-3.580736227	-3.270790905	-9.150065279
H	-0.2128682	-3.436599255	-8.841403081
H	-1.621377464	-1.006207357	-10.6683544
H	3.325857525	-2.222125181	-2.374302937
H	2.942422643	-2.06867753	-5.734540249
H	4.233239763	-4.827072973	-4.307436081
H	0.411795891	1.336387866	8.727106776
H	-2.534491242	2.157462533	7.302449802
H	0.296099298	2.06688418	5.439580456
H	1.446776218	-7.966620508	-1.955896784
H	-1.795192584	-7.250697762	-1.370295222
H	0.64357836	-5.499600048	0.194415025
H	-1.700522974	5.45853063	4.564703396
H	-0.283434354	-5.518448176	-5.546034398
H	2.313383836	-2.284752595	4.272680237
H	1.104529808	-5.100259342	5.710860091
H	2.607517819	-2.75158676	7.596566778
H	-0.23074123	0.700901313	-6.454735666
H	-4.457177979	9.644393069	1.545232839
H	-1.124880268	9.554122741	2.139825719
H	-3.27759014	9.915935376	4.678410108
H	-7.897475429	-9.060739814	-6.701845704
H	-0.168788449	7.740061242	-1.145287421
H	3.028433528	3.51578445	1.280149616
H	2.119692576	6.425110429	2.752784846
H	4.236329466	6.447146526	0.142515586
H	-3.924817561	2.532467346	-8.886304864
H	-4.220376398	3.006875533	-5.567244684
H	-6.034866865	0.619448447	-7.084040925
H	2.704708324	5.861758502	-4.327491744
H	-0.466261578	4.897523853	-4.950713974
H	1.705640352	2.755275505	-3.474081973
H	-7.024996432	10.12886972	-5.627598758
Ga	-7.506799117	0.221235908	-0.579815221

95
GaP3Fe+ S=4
C	6.863220757	17.84772067	31.10613749
C	7.927958601	20.18448231	30.38914894
C	6.978958924	21.38003834	28.18118726
C	4.986206811	20.2879845	26.78204348
C	3.945481716	17.97105554	27.54991479
C	4.901524403	16.73792231	29.70009432
C	9.807115497	22.25050666	36.24926716
C	10.84631558	20.54563543	38.01391988
C	10.63216615	20.97773076	40.62852417
C	9.363853776	23.13281602	41.52681116
C	8.289289356	24.84838121	39.80975497
C	8.51917265	24.40532736	37.1917076
P	7.220535843	26.51495525	34.78260347
C	7.189196625	29.82067586	36.06982066
C	5.870031723	31.5683664	34.16085333
P	8.440227451	24.3942649	27.26468709
C	10.45060315	23.58590242	24.42704031
C	8.881189375	22.66588926	22.16867207
C	13.98582343	21.86654266	31.38043313
C	15.3856324	24.068461	30.7643106
C	17.80898696	23.88827372	29.66266452
C	18.86916111	21.50417823	29.17718065
C	17.52285029	19.3051266	29.81347411
C	15.10367581	19.49448472	30.89467525
P	13.9266032	27.11684059	31.51468495
C	15.576576	28.05489686	34.54987991
C	18.42421376	28.48674275	34.22444262
Fe	9.527887673	26.52680762	31.03170874
C	15.12340455	29.48103538	29.15722892
C	14.41942676	28.70593964	26.45800458
C	14.08656473	32.10658686	29.83956178
C	3.740208325	25.67580347	34.68142186
C	2.397559797	26.19093714	37.20047971
C	3.370405928	22.92896559	33.84187512
C	5.844085784	26.42439391	25.93952987
C	3.905393066	26.98668192	28.01676408
C	6.978212482	28.86272833	24.84600583
C	12.48875971	21.66187776	25.15170304
C	9.85663766	30.74576483	36.70017094
C	15.03691368	26.08287693	36.60026867
H	14.67344564	29.85952863	35.09301366
H	4.903969709	25.35658148	24.40910114
H	2.95348321	26.94608304	33.21584476
H	11.37135898	25.39277918	23.92800333
H	6.068167619	29.75567117	37.83330931
H	17.20721312	29.50511238	29.32911841
H	11.63602835	19.87924808	25.82062452
H	13.74188058	22.3698013	26.64897274
H	13.6607981	21.2193965	23.48218669
H	5.46273716	30.11532574	24.1432129
H	8.285789583	28.50569292	23.26125314
H	8.0252606	29.92279666	26.31723321
H	4.307061915	21.60540141	35.1561702
H	4.126016702	22.56488528	31.94065945
H	1.334467904	22.46969789	33.81760915
H	18.87427471	25.59306937	29.15665822
H	15.83543824	24.22345256	36.09118968
H	13.00189973	25.81246657	36.92259737
H	15.9066828	26.6766988	38.40200727
H	14.7475229	33.53201862	28.46435327
H	14.69062136	32.74193735	31.73153291
H	11.99218882	32.12265331	29.79804639
H	11.88845419	18.87521579	37.35602874
H	4.216697101	21.23947673	25.10964908
H	7.528438371	16.89459194	32.82568245
H	10.99976323	30.92875457	34.96322538
H	10.84888939	29.44862091	37.99568592
H	9.772025172	32.62514093	37.60568046
H	20.74288882	21.36625278	28.30597154
H	12.34832094	28.73129598	26.20033097
H	15.11279185	26.79538305	25.99250267
H	15.24259714	30.04211964	25.08164145
H	10.15688869	22.30679594	20.55454738
H	7.457435691	24.04885131	21.53266963
H	7.914101239	20.86762965	22.59871705
H	4.785432857	28.07194597	29.57764574
H	3.106545358	25.24205274	28.82716746
H	2.334529871	28.14108538	27.26844198
H	14.05510268	17.75076071	31.30757663
H	18.34646853	17.44118011	29.43488827
H	5.86515434	33.53663522	34.85702466
H	3.889320945	31.02538194	33.80304314
H	6.880502302	31.56055994	32.32691947
H	0.377416104	25.69687013	37.01196063
H	2.486943843	28.1875802	37.79128369
H	3.182941316	25.009401	38.73118433
H	11.48009571	19.64568548	41.97110656
H	4.090312217	14.92795585	30.29946632
H	7.309923669	26.53005039	40.52370862
H	19.24780365	29.03201377	36.06445195
H	18.87909729	30.01081443	32.87555232
H	19.39186881	26.74309811	33.60996415
H	9.214064634	23.48109443	43.56457466
H	2.387153075	17.13281271	26.47214351
Ga	10.41313933	21.98665176	32.54764327

95
NP3Fe S=3
C	7.810105831	18.6579143	32.06749409
C	8.612757557	20.9190113	30.92975802
C	7.516272314	21.714072	28.60940487
C	5.659521901	20.16326258	27.48400115
C	4.849456779	17.91256851	28.6383687
C	5.926345562	17.16134568	30.93859249
N	10.51175658	22.52098695	32.17343403
C	10.22930677	22.53979917	34.9417203
C	11.59552963	20.822794	36.43997832
C	11.39720099	20.88466553	39.09019639
C	9.815345254	22.66414693	40.2533474
C	8.431016926	24.36989311	38.75616651
C	8.619220421	24.35144938	36.09608974
P	7.16439208	26.74797172	34.00742836
C	7.077417435	29.77256154	35.93162499
C	5.574950988	31.71801759	34.38045274
P	8.359857399	24.8772789	27.38663301
C	10.32554296	24.05881206	24.44720369
C	8.848202316	22.94034741	22.21646892
C	13.10746361	21.93957302	31.40219711
C	14.91248088	23.93204356	31.34844952
C	17.38341496	23.37184559	30.51592122
C	18.06368235	20.91887335	29.73744287
C	16.28148353	18.96842465	29.85274451
C	13.8138678	19.47568005	30.71467128
P	13.74955475	27.19021676	31.95401793
C	15.55849888	28.08276843	34.97659897
C	18.42609025	28.40717205	34.69598598
Fe	9.835085333	26.65139348	30.79473141
C	15.51460243	29.22770058	29.58405947
C	14.80116656	28.49153131	26.88071931
C	14.80902215	31.99268739	30.1298256
C	3.649497691	25.82526947	34.26915543
C	2.372509587	26.30408261	36.82991764
C	3.280307566	23.06362936	33.48884971
C	5.388646668	26.09326665	25.77480622
C	3.316868097	26.60119291	27.71932118
C	6.122068277	28.53442054	24.38121445
C	12.50803303	22.3019469	25.16180174
C	9.724666745	30.75214833	36.53164705
C	14.98087007	26.18731832	37.08247765
H	14.72712331	29.93104909	35.49400599
H	4.712315574	24.68113478	24.39042309
H	2.729611135	27.04562815	32.84107805
H	11.12145593	25.90933771	23.87610389
H	6.069830578	29.39138488	37.72313827
H	17.5732285	28.97244772	29.83725443
H	11.79434961	20.41901433	25.70635467
H	13.60789899	23.03735461	26.76228072
H	13.8032551	22.04683198	23.54108379
H	4.427533846	29.46969702	23.59117665
H	7.4528909	28.19844424	22.80952734
H	7.032224634	29.87184964	25.71008121
H	4.177519299	21.77434859	34.86486891
H	4.104679805	22.66459668	31.62528495
H	1.244955357	22.59343338	33.40687528
H	18.7840006	24.89212459	30.39709335
H	15.76790132	24.30826914	36.62873173
H	12.94058	25.94757254	37.39080159
H	15.84020035	26.81378521	38.88212054
H	15.69561173	33.27452264	28.73697461
H	15.40137949	32.61729857	32.03085608
H	12.73287831	32.23153744	30.00160013
H	12.87357976	19.47164171	35.52968024
H	4.771845727	20.77573982	25.71694848
H	8.62260492	18.0904919	33.88297666
H	10.79520416	31.00904337	34.75889874
H	10.78921373	29.4198177	37.7317044
H	9.622018712	32.58600471	37.53177894
H	19.9776858	20.55055439	29.03332524
H	12.72297615	28.56814837	26.64836047
H	15.41895583	26.55567129	26.42439769
H	15.67328273	29.79538565	25.49932383
H	10.15412591	22.57176011	20.6244578
H	7.343213085	24.1936289	21.50033263
H	7.986846247	21.10784029	22.72872265
H	4.02004464	27.9419347	29.15703805
H	2.734284427	24.85905249	28.70323922
H	1.628358112	27.43177668	26.80748486
H	12.40430029	17.96196596	30.76021179
H	16.78369903	17.0487936	29.25524145
H	5.499463987	33.55644333	35.3730843
H	3.611937495	31.11423875	34.01161032
H	6.498620776	32.02923658	32.52907293
H	0.365956804	25.72044069	36.72294214
H	2.393663182	28.30558415	37.40850076
H	3.250791933	25.16827405	38.34609405
H	12.49853338	19.55097619	40.23146248
H	5.305098096	15.41915047	31.87120068
H	7.24760806	25.79779852	39.68008197
H	19.24770538	28.97073184	36.53611436
H	18.96280082	29.8695952	33.31088664
H	19.34444991	26.61480838	34.14731534
H	9.674583334	22.75020506	42.32043378
H	3.362493645	16.77116448	27.75387105

97
NP3FeN2 S=3
C	5.535727832	20.48668542	27.8803353
C	7.527336661	21.89168925	28.96821851
C	8.539496655	21.03871411	31.31437964
C	7.548781273	18.85385433	32.47145707
C	5.564234351	17.49757521	31.35533568
C	4.549156619	18.31630661	29.04632089
P	8.542110146	24.99854641	27.6642489
C	5.530799426	26.32232035	26.23899099
C	6.191774605	28.65548017	24.63927735
N	10.55815691	22.40711205	32.53310749
Fe	9.407205983	27.36303411	31.10763416
N	8.879046426	30.55893706	30.24792026
N	8.477099787	32.63388092	29.71083175
C	13.03813334	22.00816252	31.44350841
C	14.72183208	24.06744433	31.06360732
C	17.12036697	23.53750276	30.01822594
C	17.84379949	21.074069	29.34722198
C	16.15053118	19.06467218	29.70695025
C	13.75976494	19.54193196	30.74549082
P	13.58651107	27.34135895	31.65726856
C	15.61670811	28.16467483	34.57146815
C	15.20878049	26.25254033	36.70235546
C	10.48172883	22.45916644	35.26519039
C	11.9880163	20.75287036	36.64604918
C	11.98993437	20.76342259	39.29736896
C	10.46127632	22.49216673	40.60503488
C	8.964008513	24.20588188	39.24116284
C	8.952660707	24.25111437	36.57199081
P	7.405538142	26.8327694	34.77886937
C	7.469650881	29.63922246	36.99979646
C	5.756032105	31.72173657	35.91016904
C	15.3430512	29.30860354	29.22167047
C	14.3749634	28.80965348	26.5457559
C	15.10817147	32.12516853	29.9050767
C	3.901891404	25.9526578	35.05867734
C	3.400771938	23.28505424	34.06182601
C	2.769125308	26.20476049	37.71947598
C	10.23985522	23.99575568	24.6188513
C	12.46021918	22.23134106	25.1779759
C	18.46690456	28.46541341	34.11230816
C	10.15865558	30.62875866	37.36940044
C	8.558397696	22.80545876	22.57621986
C	3.597220308	26.95762171	28.29640386
H	10.99284873	25.81002505	23.90068922
H	6.707616927	29.03205346	38.85002732
H	14.83994752	30.01153631	35.17253523
H	2.968646373	27.32975792	33.78753794
H	17.36278671	28.77292098	29.30287578
H	4.70392708	24.86524135	24.98846661
H	4.268517171	21.85599799	35.30976903
H	4.155664616	22.99121506	32.15013748
H	1.345039032	22.91200341	34.00317647
H	5.706642222	33.351306	37.21915398
H	3.788566417	31.09478402	35.62305161
H	6.478846682	32.40596105	34.07974818
H	16.04223475	24.40356614	36.20999298
H	13.20107875	25.93448241	37.11373372
H	16.13246539	26.91245537	38.45708712
H	4.682010036	21.14288527	26.11333365
H	11.78826847	20.4045806	25.92713704
H	13.78533105	23.03074624	26.56258769
H	13.52524615	21.84222188	23.42202726
H	4.45586462	29.43284358	23.77135448
H	7.521731733	28.21718465	23.09475315
H	7.035314336	30.16067727	25.8080654
H	12.40475005	17.99544245	30.99857617
H	7.840927264	25.60026733	40.2825191
H	13.20501883	19.43165888	35.61618434
H	12.34432039	29.26872654	26.39946842
H	14.62535022	26.81472629	26.00108014
H	15.4153748	29.98619508	25.1670514
H	2.981492731	17.2889211	28.16273597
H	4.411512747	28.2788861	29.69434389
H	2.970615468	25.24868379	29.30791568
H	1.912293243	27.86174228	27.45358978
H	0.751479833	25.65617866	37.66316593
H	2.855529256	28.13586407	38.49292766
H	3.714166009	24.91460855	39.06204892
H	10.97983607	31.13651106	35.52227818
H	11.39724445	29.21490525	38.26664997
H	10.14307857	32.33551395	38.57594711
H	8.322697824	18.25121878	34.29423398
H	4.811308877	15.8124913	32.29649866
H	16.23372259	33.27349652	28.56963936
H	15.79724121	32.55471651	31.8246246
H	13.13233807	32.76996955	29.78153018
H	19.3995959	29.00639854	35.90556377
H	18.946158	29.92616226	32.7072193
H	19.32789213	26.66266759	33.50800776
H	16.67839783	17.1345437	29.16766021
H	13.18803775	19.42600293	40.33274235
H	18.43295374	25.09473347	29.64785284
H	9.718508128	22.40410172	20.88285139
H	6.982487042	24.02279955	21.96091747
H	7.774771731	20.98014772	23.21634191
H	19.71085836	20.73639195	28.51440834
H	10.45233792	22.52996692	42.67846318

97
NP3FeN2- S=4
C	5.535236503	20.66636058	28.00352844
C	7.479046599	22.09397309	29.12696306
C	8.63806666	21.15159312	31.37802373
C	7.806874399	18.80526569	32.39076387
C	5.876795053	17.41931031	31.23356929
C	4.721769874	18.33185717	29.01526135
P	8.394380805	25.27373211	27.97291676
C	5.359006313	26.56473064	26.53869966
C	5.956076623	28.91860942	24.94234973
N	10.72135366	22.44130664	32.58921535
Fe	9.769918127	27.51662916	31.25156326
N	9.132473818	30.63982678	30.27956939
N	8.744792722	32.70823975	29.66311427
C	13.1879546	21.9192509	31.55266655
C	14.97353982	23.93542428	31.05144882
C	17.31881467	23.28534526	29.94317924
C	17.9435279	20.79655138	29.28830032
C	16.15360009	18.84183189	29.72594767
C	13.82423673	19.42451194	30.82584198
P	13.97038815	27.21656144	31.48914719
C	15.77586462	28.2030854	34.48161356
C	15.14225457	26.42505153	36.66944777
C	10.56180975	22.52060144	35.30728971
C	12.07278564	20.89306158	36.7561125
C	11.9932414	20.95635796	39.43126173
C	10.38156012	22.69557307	40.63658197
C	8.856475537	24.3201952	39.20356673
C	8.891123666	24.27849272	36.50219189
P	7.170312592	26.59502862	34.57919902
C	7.149094747	29.56139598	36.62439103
C	5.375830545	31.53551729	35.44339156
C	15.81730632	29.13714113	29.08253182
C	14.89006873	28.587622	26.4023786
C	15.52037932	31.96186974	29.69992992
C	3.687507643	25.61551365	35.05422892
C	3.294760191	22.88690596	34.18216566
C	2.652151261	25.93119807	37.7471378
C	10.06940004	24.34154721	24.86289809
C	12.20651022	22.4673962	25.38533555
C	18.6552101	28.35177095	34.16673605
C	9.827624694	30.60597045	36.94829954
C	8.390937724	23.29556112	22.73836403
C	3.423017794	27.1716691	28.59607096
H	10.9053185	26.14966552	24.22331839
H	6.415486054	29.04285324	38.51343497
H	15.02459644	30.10901594	34.91772455
H	2.634340592	26.89465793	33.77615611
H	17.83966288	28.61359439	29.21731465
H	4.552210417	25.08992412	25.29286936
H	4.379147408	21.56885032	35.38212097
H	3.912606151	22.57717606	32.2230828
H	1.270899407	22.36710466	34.31204843
H	5.266188635	33.23064131	36.6671253
H	3.434526226	30.81554486	35.18875475
H	6.076215962	32.14777344	33.57907847
H	15.90956275	24.51804763	36.31655653
H	13.09460591	26.20844735	36.94426497
H	15.97526097	27.13310357	38.45327176
H	4.570164705	21.4178442	26.33178977
H	11.43633532	20.61731274	25.9667098
H	13.46961828	23.10481028	26.90402908
H	13.35781453	22.16773666	23.66306939
H	4.208714898	29.62778962	24.03137323
H	7.34041251	28.53558083	23.43016064
H	6.717112801	30.45656492	26.1251879
H	12.41242423	17.93183427	31.10193285
H	7.699615433	25.7317866	40.18421744
H	13.3620872	19.61055359	35.76476406
H	12.84256936	28.97785044	26.27390179
H	15.20058475	26.59729629	25.87228585
H	15.88622841	29.79493212	25.0145694
H	3.208596238	17.26144826	28.08630033
H	4.207070836	28.55860336	29.94365168
H	2.898870125	25.45732656	29.65759438
H	1.682033893	27.97295078	27.75484992
H	0.655691505	25.29702676	37.80481791
H	2.690136646	27.89988452	38.4301434
H	3.71457419	24.7469067	39.09892126
H	10.71763468	30.90591723	35.08253135
H	11.02614003	29.2904376	38.03160583
H	9.786424885	32.43819033	37.95976411
H	8.677023364	18.13665035	34.1494923
H	5.264132613	15.62104692	32.06824809
H	16.60401631	33.11431355	28.32992004
H	16.20925819	32.44867642	31.60667303
H	13.52074293	32.54055868	29.58030836
H	19.54305257	28.84010075	35.99975717
H	19.27042934	29.78003163	32.77866229
H	19.42753172	26.49990926	33.58439805
H	16.58054781	16.88436853	29.18838672
H	13.16536482	19.6522674	40.53803653
H	18.67504844	24.79484527	29.51048676
H	9.570164627	22.8974922	21.05273588
H	6.877677162	24.59820793	22.13702861
H	7.515573115	21.48587434	23.30444661
H	19.77536416	20.37833231	28.41196817
H	10.32582264	22.80509404	42.71065655

98
NP3FeNH2 S=4
C	-6.311747648	-1.089912776	4.04758173
C	-7.672715182	0.146389525	2.085792779
C	-9.994684044	1.33766721	2.617695884
C	-11.01959969	1.303111678	5.061776959
C	-9.713233902	0.063521254	7.008576601
C	-7.392585959	-1.11368931	6.489701269
C	-6.967040421	2.586059979	-1.767440066
C	-5.221698812	4.585677467	-1.329129428
C	-5.562730129	6.865907947	-2.67368658
C	-7.542367542	7.18101789	-4.413177596
C	-9.246093602	5.192774664	-4.833307179
C	-8.95222985	2.912735046	-3.51157036
P	-2.422693154	4.013844449	0.694954345
C	0.180572781	5.988766996	-0.78600135
C	0.99893758	4.875903496	-3.33092577
P	-3.073004609	-2.304795031	3.444825233
C	-3.62887889	-5.88889497	3.706820644
C	-4.239993645	-6.915248697	6.350316959
C	-7.225076855	-2.01761335	-1.956178353
C	-5.356844466	-3.012693999	-3.61659378
C	-5.961604072	-5.207533425	-5.011504574
C	-8.309499977	-6.418853546	-4.766790709
C	-10.12764895	-5.427898169	-3.110540239
C	-9.580573238	-3.236554737	-1.722689462
P	-2.120675234	-1.675956534	-3.563545388
C	-1.912336707	-0.144000911	-6.855210208
C	-3.94711255	1.877342759	-7.20523851
C	-0.006118933	-4.515139659	-4.168082006
C	-0.009356034	-6.335832208	-1.921915729
Fe	-1.186468333	-0.082269227	0.331580796
N	2.378118294	-0.336582901	0.926780278
C	2.682957576	-3.566869416	-4.727148034
C	-3.203401381	6.17269593	3.525890705
C	-3.200271995	9.022756319	2.9781876
C	-5.725955224	5.457576318	4.749140667
C	2.403567236	6.104945469	1.085995374
C	-1.390231833	-1.765563568	6.569300313
C	1.191472327	-3.096134857	6.497067421
C	-1.043302681	1.049164611	7.127929814
C	-5.669528001	-6.744366432	1.846122593
C	-1.984802035	-1.970088628	-9.108668938
H	3.216431043	-2.05591054	1.238441471
H	-6.040479352	6.605864624	6.46637071
H	-5.813578045	3.457896469	5.300715821
H	-7.313633201	5.823676741	3.443770766
H	-10.98294278	2.326421057	1.088408554
H	-6.361358629	-2.00960847	8.046206324
H	-11.96538494	-6.359128752	-2.886443286
H	-12.827221	2.243070906	5.437613251
H	-10.25039423	1.335745359	-3.856271525
H	-2.560858591	-2.617529588	8.076878469
H	-4.204241916	8.40752763	-2.416532647
H	-10.79647594	5.404093289	-6.192970802
H	-1.794066307	-6.681693664	3.089120193
H	-10.9777347	-2.47447165	-0.397883727
H	-10.4812375	0.030422701	8.933583922
H	-5.796258705	-8.830060945	1.806893768
H	-5.295420808	-6.08775652	-0.087532115
H	-7.538087313	-6.001719179	2.404015101
H	-6.053333269	-6.154645266	7.052291636
H	-2.766453235	-6.513165998	7.76801974
H	-4.452678541	-8.995086949	6.254402019
H	-4.534397858	-6.042174436	-6.257612664
H	-3.822054254	-2.955858596	-9.220453798
H	-0.474240001	-3.405044608	-9.08215797
H	-1.770699844	-0.886897608	-10.88613022
H	3.352419515	-2.411095905	-3.120935623
H	2.791032903	-2.407516764	-6.457292465
H	3.979315373	-5.187959642	-4.969110458
H	-0.043947471	1.299876467	8.949132589
H	-2.86516308	2.049336183	7.252498671
H	0.104220286	1.927206962	5.624206699
H	1.315668908	-7.915698058	-2.26553975
H	-1.89603026	-7.144489484	-1.579555935
H	0.589231726	-5.340318811	-0.190903914
H	-1.662331609	5.732773355	4.869198748
H	-0.739980849	-5.522097237	-5.846978954
H	2.393226655	-2.164671838	5.064908235
H	1.055464958	-5.13035512	6.047975895
H	2.13898479	-2.921543059	8.353383197
H	-0.041842316	0.792192093	-6.805499072
H	-4.736073211	9.531340203	1.656498024
H	-1.405546173	9.731764557	2.197023949
H	-3.549499054	10.07177164	4.754197574
H	-8.698959305	-8.144430509	-5.846213615
H	-0.541531259	7.921711166	-1.116554135
H	2.932677326	4.185902124	1.716368328
H	1.967626314	7.22918323	2.78781281
H	4.068614381	6.981627217	0.175062339
H	-3.64619256	2.900585996	-9.003968662
H	-3.954531615	3.271620495	-5.667458751
H	-5.843658705	1.01225448	-7.281700609
H	2.595270504	5.969469113	-4.123083848
H	-0.557864162	4.914006044	-4.716775328
H	1.606346582	2.891851682	-3.100146745
H	-7.733254448	8.96527274	-5.450034421
H	3.716658558	0.766790394	0.063676212
N	-6.705834916	0.204817967	-0.46569466

98
NP3FeNH2+ S=5
C	-6.270339969	-1.087998483	4.064848157
C	-7.556281596	0.180151372	2.080526113
C	-9.86836341	1.407936677	2.570146595
C	-10.94223997	1.369397602	4.991242931
C	-9.696385104	0.107544314	6.964134022
C	-7.381937352	-1.096857519	6.492086103
C	-6.867965859	2.574799101	-1.784997512
C	-5.232237815	4.656912583	-1.318735934
C	-5.66635893	6.939223652	-2.632675743
C	-7.65485727	7.1844005	-4.367593622
C	-9.252777563	5.116089577	-4.822853214
C	-8.855925627	2.833646228	-3.539434372
P	-2.455338173	4.287199003	0.75060111
C	0.113638681	6.181522841	-0.832086101
C	0.806941405	5.048609347	-3.405762704
P	-3.124316343	-2.485524659	3.49577225
C	-3.740973664	-6.025439021	3.721970578
C	-4.459120618	-6.974034297	6.369701769
C	-7.123853675	-2.034906234	-1.933601795
C	-5.317148879	-3.084375091	-3.623100107
C	-5.980370943	-5.25683449	-5.022395066
C	-8.362068378	-6.392319901	-4.764496582
C	-10.12943663	-5.351815905	-3.082644102
C	-9.508667269	-3.190897063	-1.681487763
P	-2.099017083	-1.778203946	-3.715655114
C	-1.887369645	-0.190628014	-6.932736222
C	-3.93407155	1.823275804	-7.272503312
C	0.089684513	-4.554795562	-4.14590418
C	0.124145558	-6.262692248	-1.807558952
Fe	-1.122060797	-0.03574228	0.304255356
N	2.351635672	-0.353187925	0.994793411
C	2.739137244	-3.555761606	-4.814124569
C	-3.209510866	6.302926407	3.633385886
C	-3.193370715	9.156359957	3.105190424
C	-5.722160653	5.539116111	4.846771478
C	2.431750612	6.278222017	0.916640007
C	-1.347423866	-1.900287813	6.53212562
C	1.125543562	-3.425808919	6.516000587
C	-0.858515811	0.924166786	6.925456997
C	-5.742947641	-6.870539666	1.81384985
C	-1.970634758	-2.043434568	-9.164774907
H	3.531752635	-1.723235592	0.30422701
H	-6.026707027	6.655961264	6.582804296
H	-5.789911115	3.528880252	5.364416599
H	-7.316673771	5.92311791	3.558000931
H	-10.81676971	2.422570322	1.033525238
H	-6.397070673	-2.01437247	8.065241536
H	-11.99308644	-6.225736763	-2.850241802
H	-12.74512752	2.329032658	5.332559596
H	-10.08422116	1.209999203	-3.914703747
H	-2.553936524	-2.586214936	8.094103323
H	-4.388698084	8.542146051	-2.34302608
H	-10.80920514	5.273231644	-6.18166835
H	-1.895497358	-6.848565931	3.180615064
H	-10.87797983	-2.402104588	-0.344837225
H	-10.50806216	0.076964766	8.869680943
H	-5.891404526	-8.952494412	1.812090515
H	-5.31638732	-6.255365779	-0.12247882
H	-7.614252724	-6.101022397	2.317775559
H	-6.301503443	-6.203351068	6.973629896
H	-3.04498564	-6.541084812	7.836851125
H	-4.662600659	-9.053086423	6.312533774
H	-4.588081198	-6.121240577	-6.287772693
H	-3.829375053	-2.981409583	-9.296649445
H	-0.494286216	-3.511005332	-9.105331682
H	-1.702119793	-0.977647926	-10.94132156
H	3.384342659	-2.120803735	-3.443438174
H	2.809794104	-2.684981473	-6.70545886
H	4.112004383	-5.128387915	-4.804692946
H	0.165058129	1.231048862	8.720870679
H	-2.632273231	2.011908267	7.008754236
H	0.317233995	1.702057432	5.386673793
H	1.446162057	-7.849984721	-2.109140346
H	-1.753790574	-7.070228916	-1.41840198
H	0.747547313	-5.215946486	-0.113867338
H	-1.65218	5.843388475	4.951409394
H	-0.634426417	-5.665650283	-5.763434162
H	2.275455143	-2.910093209	4.851954997
H	0.80539183	-5.485497022	6.474562673
H	2.234155178	-2.999864649	8.234787764
H	-0.015259539	0.741277201	-6.872975523
H	-4.723302442	9.692191802	1.789914579
H	-1.386962606	9.858788168	2.348400461
H	-3.541800309	10.17522848	4.894882016
H	-8.820536725	-8.094573865	-5.8512195
H	-0.617893203	8.116581615	-1.119874384
H	3.214254078	4.360544944	1.151476274
H	2.013924605	7.068509266	2.800286892
H	3.914733982	7.468870424	0.055533382
H	-3.633487932	2.831357769	-9.076509579
H	-3.939627345	3.231571529	-5.747122046
H	-5.826014333	0.950587047	-7.34669207
H	2.361405556	6.14275322	-4.269577307
H	-0.802613932	5.080575954	-4.727856682
H	1.466414252	3.07810498	-3.179923424
H	-7.937562189	8.973523284	-5.371421814
H	3.288747083	0.537749917	2.434511502
N	-6.529878736	0.202516281	-0.462869519

99
NP3FeNH3+ S=4
C	-6.335236944	-1.097932774	4.090735516
C	-7.633136758	0.167407059	2.110062532
C	-9.94619745	1.385877904	2.610586734
C	-11.00765095	1.347928423	5.038569232
C	-9.754533867	0.08286827	7.003421428
C	-7.442359456	-1.122625825	6.518655652
C	-6.938728544	2.587137123	-1.747495897
C	-5.246958781	4.630707751	-1.336395425
C	-5.667024114	6.912266709	-2.65381044
C	-7.684091333	7.180511444	-4.354906001
C	-9.331405288	5.142623222	-4.763088736
C	-8.955895919	2.864410969	-3.462068984
P	-2.417169485	4.135847058	0.642865934
C	0.110114342	6.128829717	-0.926867205
C	0.856618526	5.056309981	-3.509760003
P	-3.146104885	-2.39553968	3.497724337
C	-3.723057171	-5.956713461	3.719481809
C	-4.46896987	-6.934393512	6.349593194
C	-7.141486709	-2.013159266	-1.918106041
C	-5.291078217	-3.024455655	-3.581369285
C	-5.919079565	-5.189034896	-5.009556267
C	-8.291753559	-6.355062061	-4.79597186
C	-10.09671414	-5.351848031	-3.132767198
C	-9.518329439	-3.193004108	-1.709911133
P	-2.063786918	-1.689218632	-3.581456212
C	-1.871227605	-0.146234567	-6.846230229
C	-3.939417585	1.847675948	-7.178580144
C	0.052802728	-4.530775253	-4.12775903
C	0.061865854	-6.325801542	-1.858385026
Fe	-1.29488948	-0.047330081	0.362591202
N	2.686801279	-0.343412371	0.962564132
C	2.736000299	-3.647972682	-4.810347007
C	-3.131296991	6.204568051	3.525289772
C	-3.206266206	9.059067407	3.001763823
C	-5.601785099	5.412769022	4.807487851
C	2.402588358	6.356192117	0.840844982
C	-1.410693787	-1.861142136	6.587020275
C	1.040279119	-3.421203657	6.642472398
C	-0.886965638	0.944095838	7.060523283
C	-5.701156347	-6.812143349	1.791020069
C	-1.946102334	-1.982233897	-9.092353043
H	3.291541988	-2.177956613	0.76053729
H	-5.872981586	6.509422451	6.562132582
H	-5.647325609	3.39592857	5.299239945
H	-7.232974021	5.79477716	3.564597965
H	-10.90358373	2.399481648	1.079160234
H	-6.454697871	-2.044001486	8.087876675
H	-11.95295432	-6.249590776	-2.933423767
H	-12.8088642	2.307529464	5.389134217
H	-10.22053655	1.260243241	-3.799955796
H	-2.646733416	-2.561746762	8.117469786
H	-4.356584078	8.49564367	-2.405918056
H	-10.90780727	5.318054058	-6.096354774
H	-1.870413133	-6.773713878	3.189549689
H	-10.91409439	-2.42672772	-0.38675324
H	-10.5580851	0.049505156	8.912456784
H	-5.826318578	-8.895762943	1.770558114
H	-5.272681734	-6.171518631	-0.135644542
H	-7.584175843	-6.068343363	2.289386204
H	-6.322968842	-6.176278851	6.93275512
H	-3.083008819	-6.510471249	7.846653134
H	-4.664169131	-9.013719649	6.272301505
H	-4.50685699	-6.034025937	-6.264561187
H	-3.788672242	-2.953422739	-9.211851765
H	-0.443804072	-3.424983109	-9.070265924
H	-1.721011385	-0.898630917	-10.86499175
H	3.582151631	-2.496384915	-3.29076531
H	2.797667732	-2.505191039	-6.551546336
H	3.980005123	-5.298960265	-5.102423078
H	0.203088868	1.190946984	8.826311728
H	-2.647823788	2.038721591	7.239314052
H	0.217133312	1.786567874	5.499751226
H	1.383674483	-7.909371255	-2.184273967
H	-1.822901638	-7.133833319	-1.51044865
H	0.643158841	-5.347554573	-0.107315657
H	-1.538781314	5.789315851	4.817284191
H	-0.713101385	-5.567184213	-5.77248406
H	2.37269478	-2.813692609	5.157485918
H	0.718084593	-5.46390879	6.387349922
H	2.011313003	-3.165329069	8.474928492
H	-0.01021586	0.810093468	-6.811113448
H	-4.788086033	9.546864303	1.729843965
H	-1.450190953	9.825476076	2.188718603
H	-3.534033535	10.07398262	4.798194178
H	-8.711798104	-8.053457203	-5.90442096
H	-0.677026513	8.040070383	-1.218943276
H	3.218003295	4.486198504	1.271530575
H	1.945306759	7.259048462	2.661924924
H	3.901736446	7.4964283	-0.061416099
H	-3.648278818	2.883226972	-8.968774402
H	-3.977043922	3.230212816	-5.630852866
H	-5.819096045	0.949201878	-7.26913771
H	2.44266378	6.14274755	-4.32565304
H	-0.730288444	5.136653577	-4.857068596
H	1.440708307	3.055575665	-3.358833246
H	-7.948955348	8.965713046	-5.37110623
H	3.748638394	0.715098825	-0.270984838
H	3.219734284	0.208584191	2.745717271
N	-6.594798388	0.215608303	-0.423427155

97
NP3FeNH S=5
C	-6.031280165	-5.283645925	-5.022946866
C	-5.366391363	-3.093708448	-3.649219902
C	-7.203688935	-2.024671477	-1.993260449
C	-9.593198498	-3.176147751	-1.755736992
C	-10.20376523	-5.359595908	-3.128530432
C	-8.415402119	-6.420461703	-4.774961885
P	-2.09324208	-1.868812535	-3.634421456
C	0.017848463	-4.702500336	-4.12720912
C	2.720109592	-3.723720465	-4.56481678
Fe	-1.190519906	0.004881163	0.160458536
N	2.074067029	-0.389676647	0.651687175
H	3.771044876	-0.164602705	1.563393107
C	-6.918805161	2.590833427	-1.805536945
C	-5.277105582	4.657590995	-1.257100626
C	-5.634904439	6.937071254	-2.597404005
C	-7.543839639	7.208783637	-4.418211827
C	-9.151323836	5.162334955	-4.937706989
C	-8.834242909	2.877480315	-3.637048176
P	-2.535755469	4.195023832	0.876177191
C	-3.298624681	6.334732387	3.691545988
C	-5.782892672	5.562114078	4.951734426
C	0.068621625	6.090139465	-0.678937026
C	2.351681026	6.109342862	1.115994776
C	0.799890837	4.936558036	-3.233805185
C	-7.579425072	0.173777326	2.053102407
C	-9.891595704	1.378850012	2.600644885
C	-10.89710764	1.351583154	5.052460609
C	-9.570911068	0.127817296	6.997020926
C	-7.253655184	-1.050090577	6.464197525
C	-6.209288587	-1.062368128	4.00686947
P	-3.046316007	-2.412499972	3.325154546
C	-1.213077566	-1.886152662	6.352732029
C	-0.660789986	0.924788506	6.745519165
C	-3.737972779	-5.964395198	3.664458653
C	-5.820003114	-6.793616474	1.838639278
C	-4.36209074	-6.905208582	6.336469046
C	-1.821159311	-0.2862217	-6.867826019
C	-1.843535558	-2.096475401	-9.132553187
C	-3.852255857	1.739763137	-7.220826861
C	1.263446327	-3.396446355	6.169791421
C	-0.049970028	-6.481195611	-1.848248535
C	-3.310582868	9.178687071	3.129584899
H	-6.089719945	6.689709883	6.683194107
H	-5.809029474	3.554729815	5.487449109
H	-7.400044708	5.900887172	3.677150054
H	-10.88958086	2.365530829	1.076040296
H	-6.200860408	-1.932577564	8.014487271
H	-12.06981499	-6.231568458	-2.900264743
H	-12.70271451	2.290703343	5.439087237
H	-10.05819963	1.261758801	-4.059961325
H	-2.353910903	-2.594478709	7.956013475
H	-4.34076518	8.518592504	-2.263007517
H	-10.64723293	5.336233223	-6.362333727
H	-1.934146036	-6.825985593	3.051612909
H	-10.96939533	-2.361976254	-0.440515949
H	-10.32227185	0.107172038	8.928725436
H	-6.020625889	-8.873808105	1.857219065
H	-5.433731754	-6.207124851	-0.115379119
H	-7.658043348	-5.97134939	2.386848829
H	-6.167009744	-6.103921237	7.014406406
H	-2.884224748	-6.47851598	7.742967641
H	-4.595683567	-8.984976914	6.302860266
H	-4.620427641	-6.166533533	-6.255972381
H	-3.669800909	-3.099105506	-9.275673485
H	-0.319745441	-3.516362706	-9.079039922
H	-1.608869367	-1.004160783	-10.9011611
H	3.28055512	-2.552523009	-2.915002717
H	2.900138131	-2.576970396	-6.298296578
H	4.032462031	-5.340974546	-4.735094333
H	0.457712457	1.201797791	8.491554303
H	-2.411105354	2.043806844	6.916915435
H	0.442836533	1.638545626	5.122782987
H	1.241669123	-8.092616108	-2.169303557
H	-1.954866884	-7.248775911	-1.50706982
H	0.587820101	-5.448970505	-0.15159572
H	-1.724273052	5.908327024	5.002171217
H	-0.659952837	-5.727032367	-5.822057246
H	2.265103223	-2.834489045	4.419519517
H	0.956003003	-5.460119889	6.120977905
H	2.485953626	-2.97294172	7.812220434
H	0.047509605	0.649005654	-6.753476801
H	-4.850772028	9.677499181	1.809463796
H	-1.513802914	9.873760468	2.340008187
H	-3.652940772	10.23551263	4.90175117
H	-8.858302902	-8.140979869	-5.841532764
H	-0.617252586	8.041533031	-0.98155021
H	2.951119163	4.132303821	1.439839033
H	1.940593782	7.001539261	2.956686296
H	3.939102001	7.152639873	0.245528337
H	-3.502775575	2.813189942	-8.980324408
H	-3.906594932	3.091083619	-5.644235907
H	-5.743085591	0.872276796	-7.374015621
H	2.366258373	6.025824525	-4.088180606
H	-0.795219434	4.951466085	-4.576009628
H	1.454095127	2.966671609	-2.953161957
H	-7.755056219	8.999739455	-5.438782992
N	-6.646845225	0.209096307	-0.517866219

97
NP3FeNH+ S=6
C	-5.95154695	-5.232254822	-5.034192626
C	-5.271020664	-3.062913471	-3.63598615
C	-7.050991504	-2.04494068	-1.895697669
C	-9.429801438	-3.209879362	-1.61933467
C	-10.07049797	-5.353306899	-3.036141721
C	-8.325420919	-6.375852828	-4.752836971
P	-2.062123959	-1.733073507	-3.846102909
C	0.111032749	-4.518231251	-4.195564293
C	2.796433741	-3.52254211	-4.685160209
Fe	-1.327315291	-0.093346802	0.35025696
N	1.946051311	-0.288383546	0.839724374
H	3.86099962	-0.352091884	1.117257113
C	-6.814492279	2.56424309	-1.761786006
C	-5.193303787	4.66259121	-1.315950478
C	-5.636994476	6.926069269	-2.658321216
C	-7.63256795	7.142732039	-4.389019337
C	-9.22381751	5.062633005	-4.813756073
C	-8.809166243	2.793430966	-3.511466425
P	-2.43080008	4.326441056	0.772482249
C	-3.16918411	6.356392428	3.634827747
C	-5.662828922	5.580852602	4.88118906
C	0.194980053	6.10894224	-0.820309328
C	2.4738556	6.178314086	0.979394033
C	0.887319017	4.855719331	-3.338977893
C	-7.52906954	0.176498531	2.118267723
C	-9.810794793	1.467922253	2.585007401
C	-10.92295532	1.445820016	4.988997936
C	-9.751824	0.135901545	6.976744165
C	-7.470754481	-1.139062663	6.532624508
C	-6.325845005	-1.154798412	4.121228136
P	-3.218468168	-2.639628045	3.618158473
C	-1.351993224	-1.997722093	6.569103781
C	-0.87928957	0.839350208	6.898494385
C	-3.81780048	-6.168742623	3.786311974
C	-5.876307504	-6.982400115	1.925778329
C	-4.439159441	-7.127619899	6.453613169
C	-1.894110299	-0.164183186	-7.063488263
C	-1.914787682	-2.035284179	-9.278627127
C	-3.990385389	1.800024614	-7.394451119
C	1.15453574	-3.458890465	6.40005833
C	0.022621912	-6.196315617	-1.837393948
C	-3.17504982	9.202571319	3.070364661
H	-5.943831198	6.684928876	6.628807789
H	-5.721743024	3.565588182	5.386040735
H	-7.276428273	5.970432873	3.618560985
H	-10.70871139	2.517976926	1.042388053
H	-6.536968988	-2.103883128	8.10978805
H	-11.93069524	-6.229376376	-2.787285576
H	-12.70169783	2.457757023	5.305009279
H	-10.03054727	1.160588533	-3.868605767
H	-2.473330256	-2.705260124	8.186452349
H	-4.365237134	8.536558131	-2.382884184
H	-10.78689503	5.19790527	-6.167153363
H	-1.986969551	-6.973261399	3.174809825
H	-10.78121641	-2.437217589	-0.255347354
H	-10.5969322	0.119967374	8.867664605
H	-6.060962093	-9.061117759	1.944256071
H	-5.472524052	-6.395095909	-0.024919819
H	-7.722724894	-6.174328654	2.460941211
H	-6.254755398	-6.356957456	7.134345434
H	-2.965195733	-6.700245106	7.862286838
H	-4.645167935	-9.20601818	6.392569345
H	-4.575157361	-6.076176278	-6.330635461
H	-3.735763689	-3.047211737	-9.400637295
H	-0.37847246	-3.439579354	-9.206326205
H	-1.690312784	-0.973719185	-11.06399503
H	3.397289172	-2.323354031	-3.084496034
H	2.943613171	-2.412535876	-6.443688327
H	4.120190677	-5.12863358	-4.843368081
H	0.201333312	1.173410325	8.654722706
H	-2.654742075	1.920615597	7.030195068
H	0.256356468	1.560675681	5.300823535
H	1.318384445	-7.815827921	-2.072725323
H	-1.886126206	-6.953166052	-1.495393202
H	0.644487319	-5.11055079	-0.164202083
H	-1.58938629	5.91532279	4.93342109
H	-0.538590845	-5.624433466	-5.84797295
H	2.204550728	-2.844585852	4.700215657
H	0.893999198	-5.526951944	6.315357025
H	2.322983645	-3.041618148	8.080151475
H	-0.045712475	0.813205847	-7.000732348
H	-4.739799751	9.713842394	1.786342997
H	-1.391220159	9.893959751	2.251438613
H	-3.47541612	10.24871048	4.8526901
H	-8.797119239	-8.066974414	-5.851213831
H	-0.480761446	8.052627614	-1.185854172
H	3.051338899	4.226680524	1.446717636
H	2.087731638	7.202124242	2.754336311
H	4.080661386	7.129811981	0.046296401
H	-3.72485997	2.809678831	-9.202809425
H	-4.012918483	3.212842453	-5.871775941
H	-5.863629331	0.885674955	-7.451207154
H	2.420816656	5.924503079	-4.269068971
H	-0.734716072	4.79707357	-4.64499975
H	1.567497593	2.908575759	-3.000492038
H	-7.928512291	8.91911051	-5.411616289
N	-6.460603266	0.194976273	-0.414585127

96
NP3FeN S=2
C	-5.934325876	-5.268261664	-5.030696633
C	-5.306560744	-3.077925456	-3.626788852
C	-7.15231295	-2.04100438	-1.978959002
C	-9.551496022	-3.154529284	-1.79218225
C	-10.14858523	-5.328816048	-3.209953062
C	-8.326654911	-6.394145377	-4.816310983
P	-2.108267292	-1.731699676	-3.537132686
C	0.141066166	-4.462130952	-4.029805076
C	2.819703828	-3.386370335	-4.367465121
Fe	-1.858071332	-0.06700213	0.300033708
N	1.042127271	-0.303000578	0.802606373
C	-6.935200425	2.559743653	-1.730552612
C	-5.244507807	4.62160494	-1.359928184
C	-5.688198495	6.903800736	-2.656745185
C	-7.746395604	7.173011121	-4.31302967
C	-9.401665306	5.122081899	-4.678166333
C	-8.997717448	2.841099307	-3.391353543
P	-2.421850337	4.028453922	0.559445863
C	-3.046338683	6.052002901	3.497064823
C	-5.59453044	5.383279845	4.69046845
C	0.25378833	5.876602301	-0.902075888
C	2.552026011	5.711483701	0.866979894
C	0.917601878	4.940611498	-3.552921348
C	-7.674909154	0.08611671	2.095883917
C	-10.01481152	1.270916414	2.523183121
C	-11.1132016	1.297930049	4.937230778
C	-9.844575538	0.147946659	6.983335529
C	-7.503512883	-1.018927103	6.577059528
C	-6.371988338	-1.076885004	4.156386491
P	-3.196356482	-2.296047488	3.569399759
C	-1.314790186	-1.82309628	6.566465724
C	-0.897052996	0.982667038	7.114688503
C	-3.678848918	-5.87329906	3.699244732
C	-5.7048621	-6.722761193	1.822540701
C	-4.306769007	-6.903025948	6.340072753
C	-1.865085995	-0.144471453	-6.781656397
C	-1.835182969	-1.967962686	-9.037658699
C	-3.96670901	1.806871092	-7.143979258
C	1.227998844	-3.208205065	6.2981454
C	0.054658439	-6.352875648	-1.84697486
C	-2.888678832	8.916663314	3.058674816
H	-5.859575869	6.456132174	6.462674405
H	-5.74529657	3.361225639	5.138660466
H	-7.170987224	5.864929463	3.409396648
H	-10.95750707	2.245625816	0.957911626
H	-6.491600443	-1.848276881	8.184371761
H	-12.02335229	-6.191230364	-3.027535908
H	-12.938558	2.232718986	5.223104768
H	-10.25775282	1.231509955	-3.720196126
H	-2.412224072	-2.664185037	8.135235102
H	-4.354416562	8.474229293	-2.433519395
H	-11.00153013	5.288050876	-5.985560131
H	-1.833397177	-6.642708614	3.08893878
H	-10.93420485	-2.37173102	-0.467363288
H	-10.66756639	0.188069324	8.884781745
H	-5.839108245	-8.807558086	1.799597536
H	-5.300398347	-6.085500187	-0.109878126
H	-7.57495398	-5.965434547	2.35316824
H	-6.098168911	-6.099518175	7.051095439
H	-2.818881797	-6.544291677	7.754375917
H	-4.567271534	-8.975467812	6.228471197
H	-4.500087991	-6.149267106	-6.236929611
H	-3.613262193	-3.056754854	-9.155422652
H	-0.242011557	-3.31112333	-9.013519338
H	-1.680805572	-0.867057373	-10.80981363
H	3.357174066	-2.292165991	-2.670861439
H	2.986099883	-2.136046266	-6.029004934
H	4.190040624	-4.945377388	-4.610482012
H	0.218380532	1.211206738	8.868806
H	-2.6956263	2.00595374	7.35193795
H	0.160947975	1.849697955	5.54201873
H	1.393434918	-7.917633137	-2.203605865
H	-1.842647387	-7.176176412	-1.603933402
H	0.598470597	-5.414787249	-0.068086833
H	-1.524302233	5.482212678	4.810509523
H	-0.440948696	-5.43699909	-5.78532286
H	2.257020864	-2.454347957	4.64210091
H	1.011511818	-5.269884939	6.05497733
H	2.395974317	-2.891602238	8.003283085
H	-0.029031863	0.850643212	-6.694039245
H	-4.345209816	9.557155752	1.705855781
H	-1.027389297	9.556040813	2.379157644
H	-3.254726343	9.910126358	4.862254004
H	-8.753610185	-8.117987571	-5.884769698
H	-0.388635408	7.861224812	-1.0261931
H	3.109196644	3.712427461	1.117259003
H	2.181719057	6.526448883	2.751119998
H	4.167830673	6.744553514	0.038839541
H	-3.654080277	2.882678952	-8.908709457
H	-4.065804359	3.157019943	-5.570292813
H	-5.827650835	0.874259119	-7.287796866
H	2.50766469	6.054344272	-4.32703821
H	-0.692255816	5.118865585	-4.864784348
H	1.492333736	2.939051372	-3.469047743
H	-8.037874522	8.955308214	-5.327687882
N	-6.497537963	0.15849511	-0.419538099

99
NP3FeNNH2 S=1
Fe	-0.073447986	-0.382981347	-2.778031587
P	-0.713626729	3.500075156	-1.463094003
P	3.446673385	-1.345460441	-0.924421899
P	-3.038093808	-2.334652704	-0.666355229
N	0.36391401	-1.258538708	-5.692365341
C	-1.981568714	-3.626248391	2.460387522
C	3.996838803	-4.713485314	0.296424331
H	2.124201463	-5.207009971	1.059004415
C	-0.353688702	-2.136924989	3.993815242
C	4.402060337	0.626413978	1.837044349
C	-2.630273901	5.154426452	-4.039053396
H	-1.256301272	4.92562597	-5.60067016
C	-2.083241649	2.11746081	3.5230958
C	3.024092827	3.393999159	5.318585071
H	1.497974568	4.011132692	6.577157794
C	-3.929294322	-5.358354358	-2.435921237
H	-5.45549384	-6.286941213	-1.338791597
C	0.898704616	-3.202600137	6.089702938
H	2.160707192	-1.996202753	7.207086662
C	0.516569867	-5.743151731	6.734653239
H	1.509677642	-6.560798435	8.35908828
C	6.834039606	1.69102521	2.087956516
H	8.346720023	1.06345661	0.834463377
C	-1.188788916	-7.206990286	5.319734025
H	-1.55302229	-9.180735534	5.836158382
C	7.358242076	3.59740928	3.860629233
H	9.265039996	4.402829456	3.969211007
C	5.439792105	4.471621156	5.472767826
H	5.822072364	5.96879448	6.854480773
C	6.112721692	-1.04924209	-3.341786026
H	5.319063172	-2.348290857	-4.782225992
C	-3.761766321	1.947064204	5.583373497
H	-3.368540769	0.55194365	7.064525723
C	-2.523721693	3.874928791	1.530744309
C	2.014363021	5.858812419	-1.021689883
H	3.532313884	4.624968653	-0.303474899
C	-6.350067515	-1.134929832	0.353272962
H	-5.954133985	0.832112557	0.902089116
C	-4.634184847	5.490981007	1.764730199
H	-5.019724883	6.880324668	0.288859757
C	-5.887698773	3.521808897	5.726841505
H	-7.190054561	3.361159498	7.331457098
C	-4.879652713	-4.7799621	-5.12345384
H	-5.089924429	-6.565815658	-6.19077872
H	-3.48521624	-3.574668316	-6.103467703
H	-6.706156169	-3.799351084	-5.172114288
C	-6.311358365	5.316124648	3.816487121
H	-7.954981685	6.576441588	3.910792014
C	-1.64452283	-7.118192055	-2.678815296
H	-2.171665714	-8.869027098	-3.692352901
H	-0.796657516	-7.658047128	-0.857810943
H	-0.177690948	-6.130715664	-3.779282193
C	-3.299635685	7.984888491	-3.84271274
H	-3.379631571	8.820774831	-5.757150823
H	-1.94578108	9.106340796	-2.734329781
H	-5.189119934	8.268268042	-3.00385764
C	6.106313631	1.57738464	-4.547790348
H	7.33883081	1.617359906	-6.235977189
H	6.79267728	3.034446637	-3.219110675
H	4.168662152	2.068664302	-5.123022983
C	-2.430422134	-6.140506335	3.229870775
H	-3.748833035	-7.318002248	2.15292908
C	2.935296486	7.007061041	-3.527980742
H	4.861214655	7.777944582	-3.275719311
H	1.723226144	8.57616868	-4.170009527
H	3.031245441	5.608346228	-5.066926462
C	-4.972016857	3.609546991	-4.733697825
H	-5.862450142	4.36236286	-6.470358032
H	-6.390103253	3.692965172	-3.202602027
H	-4.454670313	1.615500416	-5.048991072
C	4.584108994	-6.561765975	-1.867501065
H	4.166560777	-8.52090175	-1.269894072
H	6.590646659	-6.497793076	-2.42513846
H	3.450326226	-6.177501504	-3.572400645
C	1.55267836	7.921510855	0.966955855
H	3.30608721	9.026949621	1.251881203
H	1.010882539	7.118745745	2.806821565
H	0.052609976	9.257273222	0.398847488
C	5.906185964	-4.95868106	2.461598836
H	5.910897051	-6.924171984	3.176992459
H	5.427792344	-3.712219591	4.056223447
H	7.852836318	-4.500384678	1.871495946
C	-8.347477803	-1.07263501	-1.747822819
H	-9.965786352	0.091689512	-1.116168631
H	-9.093662623	-2.980986285	-2.147707766
H	-7.648709991	-0.256587015	-3.525682835
C	8.837088837	-1.910373282	-2.785792693
H	9.799879735	-2.325196514	-4.595585301
H	8.96644059	-3.621981389	-1.614481853
H	9.968014339	-0.42408667	-1.854195503
C	-7.439689273	-2.519923343	2.656420152
H	-9.296628658	-1.695399926	3.154497159
H	-6.213672752	-2.371700784	4.329629024
H	-7.748529105	-4.550403839	2.262421702
C	2.501054428	1.485557178	3.536648916
N	1.356205424	-2.455007471	-7.726948432
H	1.152982386	-1.462406143	-9.384773044
H	0.731711408	-4.285864857	-7.933162907
N	0.024409593	0.457534822	3.412571388

99
NP3FeNNH2 S=3
Fe	-0.007063796	-0.368502265	-2.491271316
P	-0.68235743	3.663687645	-1.57800447
P	3.611977179	-1.612482523	-0.816684833
P	-3.233260944	-2.54202936	-0.648459523
N	-0.196140345	-1.289484863	-5.619750725
C	-2.009831458	-3.708396676	2.445328294
C	4.196426009	-4.938610278	0.448471696
H	2.346348219	-5.392180455	1.297414154
C	-0.34369583	-2.152273345	3.871544292
C	4.513025056	0.477238997	1.851761536
C	-2.595535066	5.273320461	-4.168025314
H	-1.233513065	5.018696872	-5.740872722
C	-2.058276477	2.099478176	3.349407292
C	2.960838024	3.451518643	5.082446783
H	1.379840229	4.149352931	6.224215534
C	-4.095233064	-5.585962422	-2.346943482
H	-5.558937448	-6.569978725	-1.210790998
C	0.939416876	-3.118734092	5.994874591
H	2.220794814	-1.863852004	7.034072786
C	0.581727624	-5.632591414	6.755033936
H	1.605059679	-6.372409747	8.397640583
C	6.940030565	1.540992294	2.171743193
H	8.526799585	0.807593361	1.073290745
C	-1.131396044	-7.166710774	5.429018777
H	-1.466134572	-9.122050089	6.027680236
C	7.369824208	3.567150985	3.835444853
H	9.27088114	4.377618619	3.996738648
C	5.372540532	4.540278686	5.286455947
H	5.687852675	6.120821058	6.58918968
C	6.137598047	-1.253757701	-3.345850827
H	5.315994257	-2.542265576	-4.781984107
C	-3.682823012	1.901398972	5.446234182
H	-3.255533256	0.48749832	6.899085869
C	-2.534655648	3.894219115	1.396798631
C	1.999972757	6.029426343	-0.99141836
H	3.455203609	4.805074671	-0.128584525
C	-6.472330906	-1.285270774	0.439013617
H	-5.9852162	0.645679736	1.047911723
C	-4.665119664	5.477259705	1.68564327
H	-5.084051161	6.883476731	0.234692648
C	-5.823701308	3.454562992	5.650226338
H	-7.089950098	3.264649295	7.279548211
C	-5.125122468	-5.011886299	-5.010901752
H	-5.338546248	-6.801655369	-6.071382043
H	-3.749040905	-3.796115873	-6.013306979
H	-6.971687257	-4.064568478	-4.999344187
C	-6.308922508	5.253569043	3.759600695
H	-7.969950205	6.48720683	3.890207227
C	-1.757483099	-7.272611026	-2.64939793
H	-2.29003627	-9.092364381	-3.530745411
H	-0.785763244	-7.68425196	-0.856949228
H	-0.404705639	-6.304183075	-3.903650739
C	-3.277397388	8.09881252	-4.04758173
H	-3.736988232	8.778119933	-5.971683872
H	-1.750969213	9.305742807	-3.315522612
H	-4.97234378	8.448988222	-2.883627594
C	6.019907793	1.424379184	-4.438688899
H	7.173356941	1.580999686	-6.175634454
H	6.733054531	2.829163797	-3.068590209
H	4.044325731	1.945624233	-4.866664625
C	-2.422343555	-6.192965133	3.323601192
H	-3.750996772	-7.417715537	2.313143841
C	3.086461349	7.100611933	-3.465332541
H	4.982877113	7.906109587	-3.114446303
H	1.899444995	8.630687279	-4.238294781
H	3.292466064	5.65345588	-4.94998265
C	-4.921965571	3.672588255	-4.799292109
H	-5.823807132	4.348223929	-6.561350235
H	-6.340908012	3.788630668	-3.270700198
H	-4.371924875	1.675446308	-5.036949737
C	4.637894379	-6.812865225	-1.724099197
H	4.280386541	-8.76730314	-1.076144231
H	6.596945116	-6.743922346	-2.436000606
H	3.359812124	-6.448216111	-3.329398871
C	1.39018081	8.14118207	0.898453283
H	3.092684217	9.31000036	1.236538516
H	0.780027926	7.369308313	2.731570781
H	-0.123094871	9.407515898	0.216400099
C	6.196714349	-5.147107542	2.530562502
H	6.240882918	-7.097544908	3.284376146
H	5.779065977	-3.867082648	4.119149438
H	8.115610296	-4.695610395	1.847150604
C	-8.439649195	-1.049440511	-1.679960864
H	-9.977287225	0.222919654	-1.055822116
H	-9.313290374	-2.893671489	-2.123439903
H	-7.647721664	-0.265606677	-3.435299124
C	8.886076207	-2.079101259	-2.891010754
H	9.854849979	-2.31949899	-4.728553991
H	9.040051093	-3.880769935	-1.86594771
H	9.970898061	-0.649735088	-1.829562923
C	-7.605828325	-2.704878399	2.697096507
H	-9.439775413	-1.848322234	3.22652596
H	-6.3713515	-2.641194628	4.372270694
H	-7.968266459	-4.713485314	2.239930181
C	2.522954464	1.450240086	3.389384448
N	1.001050294	-1.062772529	-7.778887555
H	2.699044815	-0.11730664	-7.946583742
H	0.507640911	-2.184309872	-9.278925704
N	0.046375769	0.419519202	3.148391454

99
NP3FeNNH2+ S=4
C	8.958709721	24.241747	36.59802179
C	10.49693357	22.49650554	35.2496644
C	12.01434208	20.77431119	36.59700134
C	12.00776772	20.73645998	39.24734791
C	10.46822107	22.42706945	40.59215451
C	8.962861449	24.16054546	39.26468993
N	10.53778189	22.49799654	32.5060674
C	13.01204567	22.04937744	31.40855793
C	14.73842009	24.0711274	31.05123906
C	17.14055114	23.51383205	30.03011421
C	17.82955474	21.04003881	29.36640459
C	16.0951074	19.06206058	29.70165902
C	13.70028014	19.57377763	30.71089182
P	13.75039001	27.35578701	31.72270789
C	15.43802316	29.31039878	29.25685339
C	15.31309904	32.12313897	29.97257204
P	7.325990121	26.76665544	34.85400299
C	3.846106688	25.88487143	35.10252654
C	2.746047973	26.12831729	37.77837686
C	8.515616186	21.0847006	31.31970678
C	7.477374191	21.89118091	28.97341148
C	5.509626935	20.44981876	27.88954771
C	4.577347554	18.26553534	29.06823226
C	5.616232055	17.48597418	31.38113611
C	7.568612059	18.88904481	32.4926768
P	8.511007144	24.90648084	27.56014199
C	10.22788948	23.93314905	24.54820199
C	8.528086488	22.748321	22.51879108
C	5.529850784	26.33827342	26.22381082
C	3.642619088	26.98984343	28.31978355
Fe	9.479440765	27.55774582	31.09953101
N	8.969038964	30.69386728	30.31568773
N	8.687443314	33.00614941	29.67850798
C	6.260560637	28.68112565	24.67125529
C	15.71213928	28.13866842	34.64995792
C	18.57011006	28.35446003	34.18515521
C	15.23871942	26.23984326	36.78085468
C	7.44081366	29.64801914	36.95121349
C	10.13355057	30.6562674	37.25094296
C	5.681452173	31.67352399	35.83537368
C	14.34746032	28.84078672	26.62134117
C	3.345079819	23.22148197	34.09266635
C	12.45744128	22.18105545	25.1125139
H	10.96544203	25.75955046	23.84231936
H	6.717158155	29.078416	38.82686117
H	14.97471901	30.00928753	35.22683462
H	2.913555187	27.27519964	33.84559032
H	17.44128971	28.71655423	29.26610171
H	4.654847112	24.92907063	24.9541454
H	4.221967547	21.7872044	35.32664428
H	4.076793116	22.9356401	32.17048794
H	1.289911941	22.85454251	34.05748342
H	5.850922813	33.44150829	36.93299653
H	3.673138165	31.1190481	35.85346591
H	6.213608501	32.06671174	33.85906029
H	16.02059361	24.36888966	36.29216206
H	13.22336807	25.98401591	37.2020444
H	16.18772854	26.88076277	38.52609614
H	4.644801328	21.07597573	26.11718491
H	11.79568943	20.34961981	25.85636869
H	13.78443343	22.98741482	26.49290782
H	13.51525517	21.80216914	23.35269132
H	4.543330594	29.64521101	23.97701148
H	7.437053105	28.22206959	23.01381429
H	7.319336395	30.01702785	25.87163579
H	12.32516423	18.04262703	30.94283681
H	7.826244092	25.52369941	40.33198646
H	13.24177778	19.47456322	35.55364952
H	12.32126006	29.34451778	26.56985747
H	14.53576208	26.84469924	26.05781161
H	15.35176473	30.00025464	25.20482702
H	3.036576358	17.19377527	28.19275427
H	4.492266414	28.31209237	29.69842569
H	3.010866634	25.28859858	29.34077991
H	1.952036074	27.90527968	27.50499223
H	0.721648616	25.61368439	37.726039
H	2.862426757	28.04869667	38.57290465
H	3.673597369	24.80583025	39.0996318
H	10.9167419	31.17815685	35.39040742
H	11.39643187	29.25035273	38.12390005
H	10.12813461	32.35315265	38.46858421
H	8.352079286	18.30202973	34.31559734
H	4.905301966	15.78741274	32.32907187
H	16.38023495	33.25221632	28.57681276
H	16.13069472	32.52596244	31.84560245
H	13.34846605	32.8110881	29.97520443
H	19.504642	28.9035861	35.97166072
H	19.09530842	29.77720649	32.75956093
H	19.3848995	26.51887077	33.62171825
H	16.59695063	17.12436563	29.16771879
H	13.210157	19.3847332	40.25737818
H	18.48857027	25.04501099	29.68471951
H	9.676714945	22.36095549	20.81713616
H	6.94662193	23.96482653	21.91868965
H	7.756182495	20.91738236	23.15417937
H	19.70140973	20.67059735	28.56132835
H	10.45689405	22.41820096	42.6646096
H	8.402703159	34.41600416	30.99797713
H	8.731086539	33.58905244	27.81464653

100
NP3FeNNH3+ S=5
C	-6.405876797	-1.198500219	4.070957642
C	-7.612151349	0.22004727	2.12808674
C	-9.837787642	1.577042599	2.679195131
C	-10.87889824	1.555571531	5.114609922
C	-9.702124202	0.168104368	7.045343113
C	-7.489064037	-1.190376286	6.510614868
C	-6.991166554	2.626226108	-1.753287907
C	-5.367430712	4.733833885	-1.370017432
C	-5.8897907	7.004855731	-2.670912462
C	-7.927540972	7.197602127	-4.355068517
C	-9.486523458	5.090360956	-4.764245248
C	-9.021199185	2.828708373	-3.464026741
P	-2.425699709	4.317578241	0.43347105
C	0.004369047	6.28806938	-1.270540359
C	0.343565439	5.518737304	-4.032582973
P	-3.343386624	-2.746042303	3.437872931
C	-4.029763502	-6.271400106	3.679447961
C	-4.768077613	-7.187418393	6.33257432
C	-7.046896468	-1.988889513	-1.870054085
C	-5.142838651	-3.033016114	-3.446679055
C	-5.740557137	-5.212493956	-4.867329809
C	-8.140053903	-6.336419913	-4.752173678
C	-10.00117336	-5.294663028	-3.174711559
C	-9.44455642	-3.141397577	-1.736620523
P	-1.929576679	-1.658102402	-3.496424205
C	-1.819743906	-0.212847413	-6.807632573
C	-3.98879235	1.665270133	-7.186384713
C	0.245516999	-4.452905309	-3.919295781
C	0.170884155	-6.220366162	-1.631466712
Fe	-1.208546003	0.059216458	0.518427468
N	2.169821342	-0.309981226	0.937854073
N	4.164784434	0.317906738	2.557984318
C	2.934266585	-3.462762514	-4.405197283
C	-2.902791307	6.255494281	3.433320581
C	-2.788597046	9.131254945	3.079488259
C	-5.366406481	5.511134936	4.759307394
C	2.516733486	6.008533531	0.161407178
C	-1.471745169	-2.221265356	6.431667779
C	0.987635128	-3.754683627	6.192061844
C	-0.952858498	0.600587091	6.813133566
C	-6.026669233	-7.097227434	1.760916732
C	-1.780309101	-2.108274851	-9.001578158
H	-5.494021576	6.466950856	6.609732893
H	-5.515549336	3.463110223	5.083716679
H	-7.021882163	6.096131786	3.632012055
H	-10.74098603	2.681513825	1.178385974
H	-6.556461513	-2.223689875	8.04396133
H	-11.87762795	-6.163288874	-3.048595016
H	-12.61042028	2.625303921	5.498296137
H	-10.23074107	1.181679767	-3.792172014
H	-2.56783735	-2.930723349	8.061518775
H	-4.638147603	8.635970953	-2.418991181
H	-11.07240053	5.203134143	-6.092936259
H	-2.193537405	-7.117621358	3.144560979
H	-10.87471817	-2.344144798	-0.467603283
H	-10.49258909	0.150089609	8.959792534
H	-6.223782787	-9.174926516	1.795253055
H	-5.549781725	-6.532552698	-0.179223516
H	-7.885585272	-6.275000034	2.22558338
H	-6.597803052	-6.380590371	6.927940097
H	-3.349496109	-6.767509908	7.800851842
H	-5.005404538	-9.263223969	6.288830939
H	-4.280800391	-6.08865036	-6.043909204
H	-3.562456906	-3.19064573	-9.105382704
H	-0.192551755	-3.454761413	-8.928750003
H	-1.608903382	-1.06152531	-10.80267992
H	3.545027962	-2.302340276	-2.776155089
H	3.065341769	-2.303256794	-6.133744895
H	4.248538986	-5.070677569	-4.626348153
H	0.307781585	0.905101339	8.45341207
H	-2.706067037	1.67191441	7.149648437
H	-0.055028825	1.404383992	5.098944092
H	1.444325243	-7.845927479	-1.943959384
H	-1.743661642	-6.96883944	-1.297633362
H	0.807627376	-5.207119575	0.075891402
H	-1.298052881	5.655634735	4.63761092
H	-0.41207746	-5.506922737	-5.601182276
H	1.84642117	-3.404018487	4.312373935
H	0.674322315	-5.810055595	6.345006828
H	2.328032993	-3.226129118	7.707402995
H	-0.010476642	0.837224266	-6.797394037
H	-4.287713009	9.800586493	1.788882789
H	-0.95243142	9.810496217	2.36911186
H	-3.108484217	10.06663537	4.920410326
H	-8.538859817	-8.036351402	-5.86633164
H	-0.63502546	8.273330618	-1.184722226
H	3.139866899	4.028860213	-0.090158834
H	2.347434811	6.4451831	2.196982375
H	3.964758813	7.27651898	-0.64413205
H	-3.734268916	2.697100286	-8.984379761
H	-4.115080857	3.060817765	-5.653760126
H	-5.819073368	0.667918033	-7.285570768
H	1.870900682	6.645537534	-4.902760284
H	-1.383631019	5.820012562	-5.153371984
H	0.871883733	3.505545913	-4.154205747
H	-8.276614962	8.974071305	-5.360937613
H	3.931569552	-0.330019882	4.42398683
H	5.880655764	-0.446202135	1.965572182
H	4.501448594	2.273187471	2.725312008
N	-6.576192144	0.281187469	-0.399850932

98
NP3FeNNH S=4
C	8.981926896	24.28177518	36.46729621
C	10.51502202	22.47220933	35.19721505
C	12.01264888	20.77570203	36.6000986
C	11.99072995	20.80467153	39.25171507
C	10.45159148	22.54780405	40.52849719
C	8.973750051	24.25777754	39.13834662
N	10.58026671	22.35922828	32.46979978
C	13.05371035	21.99776902	31.379887
C	14.76154089	24.05826404	31.11363971
C	17.16453365	23.5546936	30.06223577
C	17.87476643	21.11899157	29.28343617
C	16.16389721	19.1093094	29.54262911
C	13.76837454	19.55850108	30.5837964
P	13.68818779	27.32818945	31.83000276
C	15.38411306	29.34086494	29.39217479
C	15.17424763	32.13835882	30.14896664
P	7.426121039	26.83925305	34.63738746
C	3.923589239	25.94478142	35.00264507
C	2.805986306	26.25287103	37.66414669
C	8.550683833	20.97291385	31.29895381
C	7.479116519	21.81246626	28.97051453
C	5.464770505	20.39830293	27.92903732
C	4.512357982	18.23271269	29.12621851
C	5.579996556	17.42763077	31.41924244
C	7.585596917	18.79467756	32.48726085
P	8.406240727	24.92339578	27.68062715
C	10.15357978	24.04481675	24.64609737
C	8.492083426	22.83195272	22.60008332
C	5.402146871	26.27157743	26.28923692
C	3.51709214	26.95138373	28.37588007
Fe	9.511643588	27.56898213	31.03046341
N	8.983219469	30.82973292	30.4743189
N	8.358982455	32.5210586	28.9488696
C	6.066338364	28.60399836	24.68706285
C	15.73372184	28.08789148	34.73376727
C	18.5852033	28.3311597	34.25217624
C	15.29238197	26.1777393	36.85857534
C	7.496724987	29.66049889	36.85139816
C	10.1829858	30.6474027	37.24811593
C	5.805665762	31.745789	35.74058501
C	14.29220284	28.8969645	26.75078174
C	3.427923523	23.25165522	34.07296973
C	12.43054481	22.34129856	25.16119892
H	10.84012295	25.89924091	23.96218091
H	6.715068118	29.05302753	38.6924166
H	14.99242574	29.94895614	35.33547497
H	2.968544328	27.28822174	33.71259707
H	17.40392416	28.79951699	29.38197027
H	4.545048355	24.80924309	25.06423329
H	4.31427122	21.85743607	35.34743505
H	4.170784315	22.91595672	32.1637265
H	1.374014203	22.86405161	34.03788507
H	5.819559028	33.42063816	36.99144954
H	3.821154744	31.1526172	35.49967706
H	6.540436636	32.31492916	33.87363008
H	16.053335	24.30463141	36.34216043
H	13.28125416	25.93192939	37.30545022
H	16.26831592	26.79714239	38.59937216
H	4.578076988	21.04519587	26.17422818
H	11.82001587	20.48184395	25.87956319
H	13.74250797	23.15147139	26.55252868
H	13.49206823	22.0198278	23.38986412
H	4.318169725	29.36746662	23.82977536
H	7.378543404	28.16525876	23.12767218
H	6.906933902	30.12660173	25.85464715
H	12.40027518	18.01338162	30.7653594
H	7.848452153	25.66362985	40.16070735
H	13.2297459	19.44217899	35.58429899
H	12.26087764	29.37994448	26.70886005
H	14.51410771	26.9125782	26.1589592
H	15.27367557	30.09627919	25.34854637
H	2.931919545	17.19328017	28.28007663
H	4.383263231	28.29324991	29.72142744
H	2.894478402	25.26526236	29.427507
H	1.826206769	27.85828408	27.54909465
H	0.79062173	25.69192283	37.6323615
H	2.884536552	28.20253738	38.39014924
H	3.762773545	25.00031897	39.03353863
H	10.99922088	31.19566516	35.40967696
H	11.41620785	29.21458966	38.1228059
H	10.15772395	32.32523951	38.49571879
H	8.398464504	18.20023774	34.29549065
H	4.85255215	15.74505453	32.38435014
H	16.15749293	33.33039996	28.74156476
H	16.02048967	32.54121631	32.0106927
H	13.17764237	32.72794393	30.20772956
H	19.53799188	28.88308068	36.03130993
H	19.07991471	29.7620301	32.82161198
H	19.410099	26.50436145	33.67039948
H	16.68110202	17.19994334	28.92474725
H	13.17548241	19.47271129	40.30923038
H	18.49309238	25.1158984	29.77868803
H	9.652845814	22.46805005	20.89896886
H	6.886883907	24.01919017	22.00322277
H	7.751673609	20.9861287	23.23498406
H	19.74575215	20.80551246	28.45009907
H	10.42102894	22.60171983	42.60147952
H	8.381713971	34.3182713	29.82154135

96
NP3FeN+ S=1
C	-6.382122939	-1.096662878	4.124017372
C	-7.636802826	0.145323719	2.113790962
C	-9.972578027	1.332067952	2.544896074
C	-11.07999534	1.280419847	4.956443624
C	-9.856393885	0.043023395	6.956911489
C	-7.518626913	-1.138263309	6.532700097
C	-6.927082162	2.580547648	-1.742928428
C	-5.247053268	4.6317471	-1.381221618
C	-5.695466382	6.916669771	-2.67430452
C	-7.763612899	7.168506014	-4.317453519
C	-9.410926854	5.121577342	-4.674105311
C	-8.994538928	2.836650892	-3.389446809
P	-2.429186253	4.086071671	0.565521333
C	0.237878726	5.910307457	-0.914232496
C	0.903589559	4.988941244	-3.569635975
P	-3.215958611	-2.374142311	3.510668961
C	-3.721607751	-5.935338769	3.649924769
C	-4.264431583	-6.949762655	6.316326455
C	-7.142677237	-2.030900015	-1.930805001
C	-5.325255804	-3.096697995	-3.580707881
C	-5.987961973	-5.230996265	-5.030630493
C	-8.404723277	-6.310553341	-4.842347629
C	-10.18943733	-5.246845398	-3.19547398
C	-9.560111283	-3.114038122	-1.748015571
P	-2.114892672	-1.783100227	-3.525463627
C	-1.8286842	-0.163644614	-6.72898784
C	-3.954947354	1.75451245	-7.136701923
C	0.13931439	-4.501072538	-3.933181489
C	0.022504749	-6.40275119	-1.763473531
Fe	-1.82468365	-0.061523814	0.295201678
N	1.007662446	-0.217904321	0.71713595
C	2.826436922	-3.450082451	-4.267789626
C	-3.073254053	6.069909946	3.507586818
C	-2.914331864	8.933788013	3.050898593
C	-5.621219042	5.416695873	4.713834914
C	2.540621514	5.794149771	0.853602523
C	-1.287005542	-1.837068915	6.446660866
C	1.261581167	-3.20299887	6.161484185
C	-0.908172144	0.964565352	7.037279652
C	-5.802693222	-6.789544114	1.833994331
C	-1.716328643	-1.992644399	-8.979950243
H	-5.879062725	6.543159731	6.45097889
H	-5.770811653	3.412187773	5.232388993
H	-7.199667598	5.869137883	3.425903405
H	-10.90742555	2.353933579	1.006615538
H	-6.533321817	-2.04080029	8.114805273
H	-12.07408766	-6.086312769	-3.013117298
H	-12.89501115	2.226921306	5.266851928
H	-10.25572136	1.228569541	-3.71437199
H	-2.371343626	-2.709572479	8.006573098
H	-4.372667537	8.495388557	-2.458354176
H	-11.01956	5.287340339	-5.968994791
H	-1.895981127	-6.705908615	2.993131554
H	-10.94305822	-2.328237083	-0.425313102
H	-10.70084257	0.019791102	8.848092712
H	-5.951905998	-8.871185165	1.860820883
H	-5.434967635	-6.202912651	-0.121704032
H	-7.654730658	-6.012740062	2.397395391
H	-6.053163193	-6.187855313	7.073775932
H	-2.744625009	-6.573212046	7.689269183
H	-4.488997188	-9.024251092	6.209764798
H	-4.577644241	-6.111151329	-6.264629217
H	-3.479246595	-3.095140861	-9.159230451
H	-0.1082643	-3.313903117	-8.921860061
H	-1.522956748	-0.879480433	-10.7372576
H	3.418127182	-2.404672726	-2.55996664
H	3.010573727	-2.175843899	-5.907198857
H	4.164036103	-5.027797793	-4.547006111
H	0.171562567	1.164148777	8.814005832
H	-2.717669955	1.96772458	7.26947975
H	0.179316113	1.882539505	5.515500203
H	1.332296609	-7.983061125	-2.143467221
H	-1.884058845	-7.20330721	-1.524572463
H	0.604047179	-5.504084368	0.023313551
H	-1.545130794	5.507264777	4.815606115
H	-0.446685905	-5.46039012	-5.695033635
H	2.322813569	-2.424135015	4.53935272
H	1.064155809	-5.261496445	5.887453109
H	2.410982522	-2.905538969	7.87904682
H	-0.010950963	0.85590043	-6.588588747
H	-4.383871723	9.580934176	1.716910679
H	-1.058344901	9.573823136	2.363225363
H	-3.261688094	9.921256845	4.858578487
H	-8.874898477	-7.994801994	-5.951977807
H	-0.431305424	7.885058038	-1.039113158
H	3.181236783	3.820884513	1.087926674
H	2.157008998	6.586033838	2.743489283
H	4.115810292	6.885842668	0.027402919
H	-3.630042961	2.800228311	-8.914242575
H	-4.084903821	3.134220397	-5.592451741
H	-5.801281597	0.796493109	-7.296128668
H	2.455324945	6.149187737	-4.346993718
H	-0.713320593	5.133040421	-4.875907276
H	1.548044752	3.008580066	-3.508567585
H	-8.065502318	8.94629611	-5.33577213
N	-6.458418742	0.190319988	-0.404093367

95
NP3Fe+ S=4
C	7.679809214	18.70087722	32.0759355
C	8.56395916	20.94238154	30.96339892
C	7.535322643	21.79692704	28.62552045
C	5.634947903	20.31925758	27.47667468
C	4.770628743	18.06711221	28.5816429
C	5.797727022	17.25788801	30.88819916
N	10.49709986	22.46760218	32.27735763
C	10.19877069	22.52213401	35.05204818
C	11.58214659	20.82377477	36.55105643
C	11.3837348	20.88778169	39.19553729
C	9.809196085	22.67783232	40.35757902
C	8.441007908	24.39147567	38.8637165
C	8.592664099	24.35367737	36.20038184
P	6.909581408	26.7275022	34.22466183
C	6.915341293	29.76308267	36.08004408
C	5.355478194	31.69372705	34.56369381
P	8.556492852	24.87010172	27.25405738
C	10.45498165	23.88131197	24.36547115
C	8.874308882	22.78139688	22.19854109
C	13.10793226	21.9452233	31.43445284
C	14.86561189	23.96670114	31.16820366
C	17.31186615	23.39113591	30.27516444
C	18.01764485	20.90671863	29.66729624
C	16.26040741	18.93931908	29.9367674
C	13.81182879	19.46408847	30.80977741
P	13.86651557	27.27863138	31.79281862
C	15.61753392	28.12427816	34.8180963
C	18.48393288	28.43360176	34.51191154
Fe	9.801535135	26.17676042	31.12477397
C	15.51445503	29.29626741	29.37067159
C	14.79859275	28.50707809	26.6827516
C	14.73942543	32.04792598	29.90730657
C	3.472579641	25.70482777	34.46088704
C	2.270560752	26.1102345	37.06860139
C	3.157140886	22.95734172	33.61114901
C	5.652134962	26.31595198	25.7951907
C	3.643611194	26.84918923	27.80368423
C	6.488678927	28.74969814	24.44175183
C	12.57457218	22.05577984	25.10341676
C	9.609850765	30.70338016	36.53120863
C	15.02015936	26.22561551	36.91796187
H	14.78954852	29.97521766	35.33338305
H	4.882869027	24.97743061	24.38708016
H	2.51829062	26.95326778	33.0778664
H	11.3143913	25.68190539	23.73530228
H	5.986179961	29.41773144	37.9195772
H	17.57831943	29.09254926	29.61963356
H	11.7940019	20.24256682	25.7775501
H	13.79474566	22.82392138	26.59798604
H	13.77404183	21.64985532	23.44370809
H	4.829580639	29.73276202	23.64092747
H	7.817643948	28.38693686	22.87547122
H	7.416311471	30.06089595	25.78015226
H	4.110074973	21.65464389	34.93373809
H	3.930377135	22.6212218	31.71220668
H	1.131944065	22.45259776	33.57264962
H	18.67740493	24.92286099	29.99923797
H	15.80333557	24.34384701	36.47223595
H	12.97856161	26.00321742	37.23273544
H	15.88336169	26.85657239	38.71067514
H	15.63813571	33.33632047	28.53313174
H	15.28947935	32.68921399	31.81476779
H	12.66700813	32.26796947	29.72842132
H	12.86517804	19.47686113	35.64208682
H	4.776796809	20.96940463	25.70923461
H	8.429435225	18.10768652	33.91132256
H	10.60147699	30.94541062	34.71162535
H	10.7135302	29.37277864	37.69597913
H	9.576156948	32.54438538	37.51626051
H	19.92495866	20.51740859	28.96042717
H	12.72464856	28.55426077	26.44710842
H	15.45522912	26.58111457	26.23433092
H	15.64944761	29.81335695	25.2952901
H	10.12910026	22.36115769	20.5822073
H	7.395741802	24.07433427	21.50213543
H	7.975812136	20.97929923	22.7481377
H	4.407720067	28.11590667	29.27698086
H	2.995472925	25.10134184	28.73523228
H	1.982591056	27.77304988	26.93995277
H	12.41677815	17.94192919	30.95515782
H	16.78081153	16.99519529	29.44689937
H	5.360952731	33.54330028	35.53217279
H	3.365949954	31.11878354	34.32194115
H	6.178809194	31.9758934	32.6623572
H	0.265060546	25.53055345	36.99218276
H	2.30638429	28.09423151	37.70044077
H	3.188262785	24.92961298	38.52439916
H	12.47741569	19.55129555	40.33930159
H	5.126730625	15.51415834	31.78039178
H	7.271072789	25.82462696	39.79420064
H	19.31520262	28.96563714	36.35302636
H	19.01623472	29.91829344	33.15097802
H	19.38947453	26.64454889	33.93330952
H	9.661098248	22.759614	42.4230289
H	3.282537443	16.96512786	27.65353604

95
PP3Fe S=3
C	7.881979674	17.97863712	31.24291965
C	8.423837856	20.44266803	30.41527441
C	7.060916346	21.51053715	28.36096446
C	5.188707973	20.05815601	27.15464267
C	4.647014198	17.59255851	27.99683125
C	5.992145826	16.54993613	30.03334375
P	10.47014859	22.78278394	32.03166299
C	9.882596828	22.37603739	35.46702637
C	10.88768925	20.47281105	37.02101809
C	10.61290417	20.62870968	39.66204453
C	9.33063428	22.68919336	40.73843443
C	8.300281893	24.58876686	39.18413846
C	8.573880222	24.45968344	36.54226542
P	7.428280996	26.86970031	34.20041664
C	7.332573926	29.94328318	36.03884616
C	5.942018951	31.89753023	34.40208065
P	7.934765395	24.83931619	27.50562717
C	10.017665	24.11377663	24.62081472
C	8.623209633	22.94520023	22.36431353
C	13.8029433	21.81881574	31.53888667
C	15.40122264	23.94025064	31.13033733
C	17.90237722	23.53235136	30.32771962
C	18.80077381	21.05981101	29.91466517
C	17.21783905	18.97433193	30.3453432
C	14.71662777	19.35430861	31.16641031
P	13.8841864	27.12802588	31.64271767
C	15.57286457	28.02709143	34.71896127
C	18.43509858	28.43170447	34.52338784
Fe	9.834639358	26.48915671	30.83410953
C	15.57164003	29.26265485	29.31459964
C	14.85229121	28.52044412	26.61419611
C	14.78208222	31.99520262	29.8953635
C	3.897040477	26.01243739	34.3249477
C	2.523806731	26.59768935	36.81136431
C	3.514635496	23.23552074	33.60771916
C	5.036660609	26.14343132	25.85059369
C	2.880766549	26.53743166	27.73280438
C	5.800652318	28.65298384	24.60542857
C	12.25529161	22.44933231	25.38707977
C	9.991883469	30.85159516	36.69337359
C	14.96079929	26.08428289	36.77283091
H	14.67991417	29.84390437	35.23249057
H	4.430109542	24.79249634	24.37475348
H	3.072341315	27.20477899	32.81992068
H	10.7466382	25.99493664	24.06917532
H	6.259976711	29.62236233	37.80503522
H	17.63807257	29.06204908	29.56145834
H	11.6193742	20.53289679	25.91611049
H	13.27826084	23.23017093	27.01500514
H	13.59909476	22.25552389	23.79805442
H	4.125686	29.62148172	23.81445157
H	7.176136728	28.3956107	23.05781279
H	6.669361312	29.92080867	26.02632121
H	4.286076506	21.96822315	35.07824545
H	4.452997905	22.75443426	31.82005146
H	1.478997938	22.80707636	33.40271789
H	19.15225154	25.1411905	29.94969124
H	15.80095452	24.22621723	36.32508864
H	12.91415407	25.8014986	36.98851669
H	15.73347807	26.7030208	38.61352054
H	15.59791289	33.31673346	28.49660523
H	15.39300044	32.62190761	31.78969868
H	12.69669006	32.16066893	29.81155415
H	11.96775844	18.91009825	36.18560607
H	4.097585773	20.85971925	25.58550857
H	8.873044656	17.19614499	32.88797727
H	11.10381155	31.05971637	34.93858146
H	10.98970044	29.50336816	37.93347613
H	9.928137338	32.70310348	37.66295428
H	20.73531102	20.76921082	29.22896481
H	12.76777211	28.5280994	26.42106988
H	15.53792732	26.61378982	26.12734786
H	15.64576265	29.86973504	25.22965236
H	9.973001326	22.62081362	20.80014186
H	7.092741224	24.15099101	21.6198408
H	7.810498894	21.0878829	22.86594889
H	3.490237242	27.86076341	29.22729618
H	2.301818712	24.75552385	28.64639815
H	1.207756098	27.35673754	26.78364597
H	13.45592533	17.72778353	31.42337716
H	17.91565255	17.05235195	30.00036614
H	5.914315566	33.76556042	35.34060936
H	3.966408543	31.35605378	34.00577863
H	6.919923879	32.11164565	32.56543126
H	0.512512625	26.0476411	36.64027796
H	2.562893826	28.61736062	37.32359348
H	3.31933608	25.49878715	38.39890812
H	11.43431332	19.16435334	40.8785803
H	5.547506495	14.63954773	30.70297198
H	7.342022557	26.20661809	40.0560581
H	19.18007208	29.01834349	36.38805054
H	18.96590753	29.91297764	33.15524502
H	19.42331385	26.66925139	34.00211256
H	9.149126085	22.83452842	42.79964754
H	3.150504167	16.49501313	27.07222226

97
PP3FeN2 S=1
C	5.107925961	20.33093609	27.56986652
C	7.031818343	21.74690599	28.73553464
C	8.39083001	20.66088794	30.77011017
C	7.848278299	18.20371295	31.61136144
C	5.90566062	16.81135707	30.44153404
C	4.532207666	17.88145606	28.4390574
P	8.028382427	25.03358571	27.91250789
C	5.097953876	26.52142568	26.49415315
C	5.805440884	28.83960375	24.88965283
Fe	9.756225172	26.74912067	31.26581557
N	9.124865781	29.88664998	30.39139394
N	8.712204395	31.94127172	29.81388796
C	13.76700637	21.95251386	31.53926839
C	15.34515635	24.01687337	30.89183688
C	17.77596399	23.52743241	29.93483988
C	18.6097962	21.01943891	29.61299496
C	17.04208318	18.98741261	30.28555227
C	14.6091685	19.45344365	31.25521799
P	13.87294064	27.18976323	31.40327047
C	15.75149661	28.11291523	34.37864427
C	15.22287407	26.23574633	36.51271955
C	10.15234956	22.41020931	35.75816513
C	11.2386454	20.4313259	37.15227091
C	11.11018749	20.46793745	39.80984379
C	9.895902389	22.47700168	41.04669789
C	8.771662738	24.4404876	39.64287137
C	8.896242934	24.42976341	36.98763985
P	7.592534102	26.87702111	34.79814835
C	7.584599142	29.88553315	36.73689776
C	5.773793641	31.84335556	35.5796446
C	15.49318805	29.31592812	29.02326245
C	14.49802236	28.8232425	26.35493703
C	15.18428019	32.1081969	29.77037135
C	4.081422945	25.9786831	35.11249296
C	3.649216122	23.27540908	34.17610909
C	2.920305289	26.30602902	37.75042781
C	9.821947957	24.24011427	24.8503144
C	12.0779068	22.5253371	25.42521633
C	18.6126648	28.42887744	34.0259609
C	10.26030584	30.94635548	36.99735494
C	8.237410704	23.09855717	22.70675269
C	3.198204634	27.21236246	28.56125276
H	10.54956811	26.10569538	24.24651289
H	6.882093452	29.37365736	38.6398671
H	14.921527	29.96145101	34.89641411
H	3.142240395	27.30006843	33.79169533
H	17.52846089	28.83627216	29.07399404
H	4.229598261	25.0855683	25.24423537
H	4.56564259	21.88743358	35.43973305
H	4.406374582	22.97619174	32.26594746
H	1.605630376	22.83834188	34.13137172
H	5.716638874	33.55316465	36.78126664
H	3.820824042	31.13449472	35.41113583
H	6.40351086	32.43065788	33.68341403
H	16.02478313	24.35620204	36.08307142
H	13.18837412	25.98365308	36.8363446
H	16.08735763	26.89606199	38.2970859
H	4.003330013	21.14694251	26.01795539
H	11.45215233	20.63459996	26.05300981
H	13.2869498	23.30610768	26.9198442
H	13.25071052	22.26499708	23.71460222
H	4.081808449	29.65590308	24.03219716
H	7.115117471	28.37484072	23.33751115
H	6.689783582	30.32607933	26.05115599
H	13.34835645	17.86626267	31.68935611
H	7.856167905	26.0061276	40.64517833
H	12.2717738	18.91487737	36.18683439
H	12.44241985	29.17151903	26.26521094
H	14.84741383	26.85821834	25.75634549
H	15.4345404	30.0883121	24.98023685
H	2.988025514	16.81542943	27.55772503
H	4.060936424	28.52445979	29.93323928
H	2.54678769	25.52652455	29.59871807
H	1.5214204	28.14260472	27.73002837
H	0.888146717	25.81356639	37.68051172
H	3.050934497	28.24956133	38.48981906
H	3.813448441	25.01694856	39.12824792
H	11.04600294	31.40158106	35.12194726
H	11.53824636	29.58544842	37.92393679
H	10.24277485	32.69727934	38.13968116
H	8.856161842	17.40714425	33.23874824
H	5.437341131	14.91241096	31.1256527
H	16.23062155	33.32094944	28.42744314
H	15.9206989	32.51781961	31.67633023
H	13.1850671	32.69105836	29.71911064
H	19.47805733	29.02022944	35.836602
H	19.12640764	29.86171126	32.60270989
H	19.5067925	26.62161896	33.48774422
H	17.69174835	17.03809208	30.010342
H	11.99990079	18.95282118	40.91000455
H	19.01466247	25.08970302	29.37138024
H	9.437415145	22.83641058	21.0129836
H	6.618060916	24.27954908	22.13148604
H	7.515274539	21.21223443	23.23415636
H	20.4868744	20.65619008	28.8128509
H	9.836222948	22.53231774	43.11916243
P	10.51606704	22.95263252	32.32774528

97
PP3FeN2- S=2
C	5.158750145	20.31147569	27.46796871
C	7.054379783	21.73848915	28.6912697
C	8.357056825	20.6700739	30.76016076
C	7.838001968	18.19396952	31.58798175
C	5.968494014	16.75956723	30.31661747
C	4.627189081	17.82259109	28.29808194
P	8.073928607	25.02134595	27.91882713
C	5.140287521	26.51153296	26.47320176
C	5.843991297	28.86851656	24.92674248
Fe	9.746143483	26.76945034	31.25981569
N	9.122033081	29.8961175	30.41528197
N	8.71631266	31.96504826	29.84023074
C	13.70289553	21.93972986	31.53518658
C	15.32189005	23.99716352	30.82526939
C	17.72244317	23.4942526	29.83629444
C	18.58017096	20.97092019	29.53620404
C	16.98932014	18.95055918	30.26919669
C	14.58378758	19.41352507	31.26766184
P	13.86596944	27.14576474	31.37122072
C	15.73476686	28.07763405	34.35702013
C	15.18145127	26.19027952	36.47465102
C	10.09174038	22.36452518	35.75317815
C	11.26373341	20.45055197	37.18855932
C	11.262558	20.5591243	39.83806874
C	10.11844977	22.64260594	41.08737992
C	8.968269845	24.57064627	39.66907998
C	8.921833605	24.46796989	37.00553367
P	7.61731975	26.8632658	34.81675271
C	7.584275999	29.89856092	36.73393656
C	5.771210385	31.84729564	35.56812672
C	15.49510234	29.3085185	29.01950379
C	14.50140497	28.82903073	26.34937178
C	15.17890392	32.09512	29.77970471
C	4.085589791	26.00574209	35.10927664
C	3.669421074	23.30937124	34.15148218
C	2.960618816	26.29639709	37.76637332
C	9.86843711	24.26918204	24.82990536
C	12.07829797	22.48839484	25.38494438
C	18.59891327	28.37052648	34.0133073
C	10.26109385	30.96087047	36.97674558
C	8.279071606	23.2050697	22.64870598
C	3.21569405	27.14720282	28.53396133
H	10.64016347	26.13013143	24.26712791
H	6.889208271	29.40238309	38.64491078
H	14.9144443	29.93044249	34.88027396
H	3.128420828	27.33687652	33.80864996
H	17.53087974	28.82582764	29.06554696
H	4.293550373	25.0916929	25.18896844
H	4.59062666	21.92247288	35.41268918
H	4.46538506	23.02896423	32.25267591
H	1.627861114	22.85608074	34.07341382
H	5.715446456	33.57539161	36.74883516
H	3.819077935	31.12948695	35.41390617
H	6.394011206	32.40658466	33.6598926
H	15.95895452	24.30655515	36.02151737
H	13.14076058	25.95328329	36.78516893
H	16.04377677	26.82459444	38.27242497
H	4.041882316	21.14058358	25.93094673
H	11.39334594	20.59877642	25.94946983
H	13.28465189	23.18152938	26.92704405
H	13.27344203	22.2504084	23.68287372
H	4.126037489	29.69646416	24.06101359
H	7.181601816	28.44389321	23.38491115
H	6.707654722	30.33290502	26.13338364
H	13.32913793	17.82820358	31.73091308
H	8.138150949	26.1928023	40.66246555
H	12.26115354	18.91020029	36.21900509
H	12.44619552	29.184252	26.26676807
H	14.83617752	26.85670656	25.76537838
H	15.44498681	30.08670016	24.96815583
H	3.135276754	16.72722079	27.35802822
H	4.064494778	28.43070103	29.94178841
H	2.581331884	25.43227824	29.53414613
H	1.532583012	28.08143995	27.71222904
H	0.945702105	25.72223593	37.75215124
H	3.037931292	28.24894717	38.49547123
H	3.950393115	25.0537094	39.12248237
H	11.03291848	31.40474068	35.09239572
H	11.53941611	29.58772176	37.88549787
H	10.26114488	32.71436813	38.12079901
H	8.779650611	17.444181	33.27568671
H	5.534994618	14.83129824	30.9480997
H	16.22441002	33.32794898	28.44965687
H	15.90642013	32.48743092	31.69386311
H	13.17448275	32.6652636	29.73252958
H	19.48142293	28.89776007	35.83876384
H	19.12595789	29.83550076	32.6247611
H	19.45607981	26.56416372	33.41213628
H	17.63022831	16.99155757	30.0145353
H	12.17651459	19.05634604	40.93847328
H	18.94555329	25.05893639	29.2350554
H	9.494018112	22.91182199	20.96689696
H	6.709451852	24.45003639	22.06530028
H	7.478870855	21.34431306	23.15697806
H	20.45537077	20.595562	28.73734878
H	10.1597365	22.76708409	43.15852543
P	10.519975	22.89945374	32.33896648

97
PP3FeN2+ S=2
C	5.119402267	20.48631315	27.67389406
C	7.061628773	21.88905119	28.82805374
C	8.425595302	20.79477126	30.85248144
C	7.866030386	18.34575044	31.71063065
C	5.923202948	16.96250114	30.5402231
C	4.547903731	18.0380142	28.53835306
P	8.094148676	25.11663162	27.92014049
C	5.188630495	26.69613653	26.60211131
C	5.891398857	29.01038775	24.99024295
Fe	9.876861509	26.85582406	31.4191026
N	9.239424759	29.99960647	30.49639846
N	8.839367846	32.03371146	29.89723433
C	13.84698903	21.97572726	31.53460266
C	15.45232083	23.98094022	30.77196399
C	17.86473955	23.41722736	29.80752147
C	18.6576006	20.88816908	29.59880122
C	17.05881481	18.911045	30.36352993
C	14.64324593	19.45180147	31.3271164
P	14.12830311	27.19773409	31.19223153
C	15.79775143	28.18584165	34.22126221
C	15.20704194	26.33302376	36.36309482
C	10.2433361	22.46266244	35.81852488
C	11.44187978	20.56179826	37.23247088
C	11.20958709	20.54910119	39.87904367
C	9.80371021	22.44473083	41.09660178
C	8.595642308	24.34237491	39.68051471
C	8.794668264	24.36676372	37.02762457
P	7.290402798	26.74194916	34.91493154
C	7.359358905	29.77013891	36.77948463
C	5.593090469	31.7464334	35.59057855
C	15.69544922	29.25963696	28.76356873
C	14.68440983	28.69601102	26.1144656
C	15.39026034	32.06949342	29.4448887
C	3.837266549	25.78316259	35.15564296
C	3.473050183	23.06138059	34.24331531
C	2.683862755	26.13277704	37.7936723
C	9.876060265	24.29281874	24.89114382
C	12.02601492	22.4296905	25.4255716
C	18.66634436	28.49563958	33.92270249
C	10.06546563	30.75732617	37.06876391
C	8.206611948	23.2717638	22.74810368
C	3.308679914	27.36999775	28.69270022
H	10.69817428	26.12036154	24.30199714
H	6.626899165	29.2814614	38.67613094
H	14.93772951	30.04027526	34.66940887
H	2.887599798	27.08284819	33.82342572
H	17.72910067	28.7764491	28.82822004
H	4.299618284	25.27119798	25.35645487
H	4.43971691	21.70838014	35.50516482
H	4.200386874	22.77051961	32.32195327
H	1.44137916	22.58221218	34.23964735
H	5.55492178	33.45612533	36.78865169
H	3.629262504	31.0735794	35.40996231
H	6.249647468	32.32949706	33.70350559
H	16.03907702	24.45630272	35.99015736
H	13.16698809	26.06969042	36.64246248
H	16.01907238	27.03437105	38.15359521
H	4.003018208	21.30893361	26.13554549
H	11.28139668	20.57461816	26.02345638
H	13.32331569	23.09263477	26.90322595
H	13.14525813	22.12470004	23.68921942
H	4.167388477	29.78235032	24.09912181
H	7.229627316	28.55879611	23.45940038
H	6.723082446	30.53178547	26.14224457
H	13.36297726	17.90174605	31.82804878
H	7.544610647	25.8265885	40.67106947
H	12.62407544	19.14210182	36.29271764
H	12.6461191	29.13014158	26.00164139
H	14.96750214	26.7028186	25.5769141
H	15.66648161	29.87991121	24.70411007
H	3.00475715	16.97348801	27.65646322
H	4.152145946	28.70238317	30.05724122
H	2.671609771	25.6748964	29.72283718
H	1.620874797	28.282932	27.87098115
H	0.658433497	25.62857732	37.71080781
H	2.794785899	28.08518161	38.50957615
H	3.570057384	24.85780339	39.18699195
H	10.90313965	31.19761914	35.21089289
H	11.29555451	29.38115957	38.03575756
H	10.06712292	32.51532895	38.19511438
H	8.866585572	17.5476246	33.34141139
H	5.453617342	15.06336228	31.21933398
H	16.44464248	33.23295623	28.06936271
H	16.12964403	32.53456636	31.33549167
H	13.39724177	32.66670357	29.3682603
H	19.48471672	29.07616911	35.75466914
H	19.2110258	29.93760266	32.52326202
H	19.56778153	26.68879305	33.3973435
H	17.67687431	16.94306342	30.16894105
H	12.16319014	19.08511901	40.99261582
H	19.1230496	24.93111153	29.16453838
H	9.390300493	22.96436961	21.05397365
H	6.6670275	24.55733315	22.18846696
H	7.379873772	21.42156318	23.24689689
H	20.52646038	20.46042957	28.81469527
H	9.660886599	22.46111853	43.16441003
P	10.63495727	22.97666417	32.40460423

98
PP3FeNH2 S=2
C	-6.44228993	-1.27136239	4.561691173
C	-7.918370131	-0.198668798	2.601986591
C	-10.38155067	0.66855865	3.071657234
C	-11.38466832	0.521177019	5.531579883
C	-9.924212377	-0.505630242	7.494857938
C	-7.473836624	-1.42468343	7.007189542
C	-7.104295009	3.320486923	-1.691525988
C	-5.184144285	5.189116154	-1.665578158
C	-5.597795887	7.493306472	-2.923774826
C	-7.888434979	7.926815317	-4.20690265
C	-9.791349512	6.07830222	-4.207947669
C	-9.396661311	3.766700396	-2.95024044
P	-2.291185223	4.259476721	0.117905683
C	0.34597295	6.237715737	-1.291406715
C	1.168599082	5.078296945	-3.814013469
P	-3.179794922	-2.282842082	3.586053916
C	-3.728412655	-5.873775271	3.785043968
C	-4.341137456	-6.951763875	6.406447494
C	-7.222104316	-2.191247056	-2.496687271
C	-5.25221033	-3.438700631	-3.813898196
C	-5.829302456	-5.588611818	-5.270321466
C	-8.327956932	-6.490117008	-5.40146279
C	-10.27481894	-5.227906563	-4.112641221
C	-9.719906525	-3.073135	-2.656217951
P	-2.065279802	-2.009107693	-3.304900462
C	-1.726300728	-0.402392614	-6.552557339
C	-3.776506185	1.60698531	-6.870983752
C	0.220411987	-4.723903375	-3.786553859
C	0.162714869	-6.529844721	-1.53259813
Fe	-2.096705948	0.06893154	0.288716138
N	1.437384279	0.002876163	0.929682897
C	2.893212285	-3.689482407	-4.256147024
C	-2.926136983	6.172601444	3.13709845
C	-3.032235657	9.047532518	2.769032712
C	-5.348276448	5.262945865	4.429124995
C	2.551587595	6.409888685	0.599617661
C	-1.279284121	-1.794211816	6.584283951
C	1.226972723	-3.254573275	6.444544373
C	-0.787787141	1.018071057	7.049604445
C	-5.758462292	-6.65936844	1.880224591
C	-1.700740292	-2.172759866	-8.847945313
H	2.369340516	-1.64624815	1.310062091
H	-5.607244518	6.233078349	6.260335759
H	-5.319497809	3.21755921	4.782985662
H	-7.027485201	5.66663672	3.253303379
H	-11.48913427	1.545998178	1.554946032
H	-6.35327816	-2.201797397	8.568171359
H	-12.21649364	-5.948281503	-4.200027827
H	-13.28707074	1.246389659	5.920810554
H	-10.84926167	2.289514705	-3.029399178
H	-2.42596427	-2.560357814	8.157384582
H	-4.120517599	8.94656823	-2.948851492
H	-11.56909047	6.415525738	-5.218586433
H	-1.896973234	-6.659478044	3.157095532
H	-11.22391877	-2.150629283	-1.568542611
H	-10.68456825	-0.578968624	9.423081572
H	-5.948461027	-8.740102422	1.823564932
H	-5.315493479	-6.002896478	-0.038590097
H	-7.620500159	-5.8623292	2.390467655
H	-6.178142121	-6.24514992	7.102274892
H	-2.890092347	-6.525585278	7.842605341
H	-4.494696602	-9.035477955	6.283201445
H	-4.326102795	-6.613597383	-6.260685358
H	-3.525643151	-3.165754257	-9.048541632
H	-0.1871358	-3.605266761	-8.787644152
H	-1.419259916	-1.055740858	-10.59480248
H	3.463488169	-2.440908225	-2.685132651
H	3.026409632	-2.586575874	-6.02109832
H	4.266704923	-5.259795691	-4.38630569
H	0.374213018	1.273197314	8.770162296
H	-2.557192522	2.086083797	7.304519052
H	0.251046337	1.805255376	5.421499556
H	1.557404565	-8.067125592	-1.780513192
H	-1.715833535	-7.397952781	-1.29571907
H	0.612082295	-5.507021002	0.227670425
H	-1.298502636	5.68471762	4.356054955
H	-0.411924392	-5.762519534	-5.489860399
H	2.445033497	-2.407868253	4.980252284
H	0.979312774	-5.282616024	6.023647561
H	2.243135157	-3.107439199	8.266079739
H	0.126046623	0.556104827	-6.411984392
H	-4.692133299	9.588948504	1.621785645
H	-1.333420996	9.841723941	1.860732066
H	-3.231227599	9.988859908	4.626000443
H	-8.749634201	-8.200449551	-6.495245725
H	-0.385080833	8.163917365	-1.653094627
H	3.045716964	4.538509902	1.375357798
H	2.115075975	7.646816485	2.220210889
H	4.248365131	7.192386483	-0.337690281
H	-3.448736966	2.730720404	-8.603325934
H	-3.827933192	2.905108111	-5.251943879
H	-5.669337139	0.738469068	-7.025693741
H	2.833965591	6.077527432	-4.585437472
H	-0.358380892	5.1763794	-5.231493263
H	1.653039825	3.06333488	-3.564696231
H	-8.177780396	9.71276525	-5.219542635
H	2.661182262	1.116408626	-0.066877408
P	-6.05187818	0.290246816	-0.311033804

98
PP3FeNH2+ S=3
C	-6.51522202	-1.222080222	4.64244673
C	-7.897031343	-0.163126829	2.609959345
C	-10.37518229	0.714567812	2.976182601
C	-11.48862972	0.540924657	5.382123333
C	-10.12241441	-0.494017875	7.410691425
C	-7.645202659	-1.382914813	7.044787533
C	-7.022360264	3.239483812	-1.704816432
C	-5.146625662	5.143736271	-1.585635184
C	-5.568408756	7.462486929	-2.817228287
C	-7.8298478	7.866614311	-4.155524776
C	-9.689542406	5.973059592	-4.253473061
C	-9.285998949	3.649008252	-3.030997887
P	-2.28106007	4.286284376	0.237740776
C	0.376399431	6.089871123	-1.282562796
C	1.011196234	5.021773346	-3.894347617
P	-3.272589924	-2.267522072	3.849394812
C	-3.663400407	-5.835820121	3.859574766
C	-4.307861269	-6.945798009	6.460899953
C	-7.184755769	-2.281997375	-2.457602065
C	-5.236903549	-3.475121323	-3.853094895
C	-5.816469326	-5.610836887	-5.32756127
C	-8.305939733	-6.541666848	-5.402732686
C	-10.23376841	-5.330898527	-4.035001823
C	-9.67460979	-3.199283668	-2.55182759
P	-2.078245213	-1.989248561	-3.534364237
C	-1.856223179	-0.340655261	-6.724274863
C	-3.96808662	1.615936943	-7.011651186
C	0.272262293	-4.633330691	-3.927569002
C	0.292142212	-6.360262587	-1.603848364
Fe	-1.967957016	-0.02138792	0.33272408
N	1.510639513	-0.125751826	0.786005129
C	2.899811209	-3.546156128	-4.540376952
C	-2.860835607	6.17166036	3.246957679
C	-2.741565542	9.047916133	2.900034196
C	-5.379759285	5.398928667	4.448713896
C	2.719642829	6.097619001	0.434166469
C	-1.357643505	-1.708233057	6.790290556
C	1.176360188	-3.115051015	6.616078594
C	-0.997847208	1.122094812	7.270934839
C	-5.626266501	-6.65018815	1.896597178
C	-1.850801555	-2.142002683	-8.996761246
H	2.563041225	-1.7093839	0.430619453
H	-5.615478054	6.351505596	6.290369177
H	-5.508156728	3.350546796	4.768689884
H	-6.990720579	5.951792614	3.241605975
H	-11.41234147	1.609663052	1.422275919
H	-6.591926004	-2.156213424	8.652696919
H	-12.1664707	-6.075836127	-4.086183165
H	-13.41087993	1.250556505	5.683443944
H	-10.69660392	2.137975677	-3.192748995
H	-2.474796683	-2.514966592	8.365528467
H	-4.122696454	8.946490752	-2.788152961
H	-11.43873717	6.290142409	-5.317596744
H	-1.784757516	-6.534635177	3.268419299
H	-11.16188284	-2.319353481	-1.407940456
H	-10.98176359	-0.593472272	9.293727929
H	-5.756421388	-8.732556746	1.844915058
H	-5.148624992	-5.991724417	-0.011540558
H	-7.519401701	-5.906586586	2.363138435
H	-6.178803525	-6.296816922	7.117778205
H	-2.900620012	-6.506085194	7.933905569
H	-4.403899041	-9.02723686	6.306261773
H	-4.329823666	-6.597338179	-6.379237327
H	-3.682624591	-3.120160835	-9.190656596
H	-0.343062772	-3.57802447	-8.932899841
H	-1.565142994	-1.03309249	-10.74413242
H	3.500364284	-2.125356086	-3.136161146
H	2.954926961	-2.626360278	-6.409497512
H	4.315917171	-5.080668551	-4.564227185
H	0.188520969	1.416861853	8.964191816
H	-2.812942388	2.094404261	7.580916066
H	-0.046517499	2.029528073	5.651670089
H	1.694373805	-7.887180201	-1.850727856
H	-1.566076518	-7.249751009	-1.297845012
H	0.787188098	-5.304349764	0.126258272
H	-1.304559209	5.573603613	4.508538846
H	-0.375828734	-5.759800219	-5.567131301
H	2.252719848	-2.478252992	4.94708759
H	0.9468435	-5.183675633	6.484064216
H	2.324455741	-2.718781114	8.315150258
H	-0.019844014	0.650785776	-6.629329353
H	-4.274082414	9.727703535	1.656377082
H	-0.923649001	9.717859952	2.138210003
H	-3.003322847	9.974994987	4.753738371
H	-8.735731486	-8.233977072	-6.517954564
H	-0.31879113	8.050873948	-1.494756364
H	3.509820474	4.173282533	0.559589482
H	2.328248422	6.792654604	2.360642107
H	4.187680356	7.334070589	-0.387269136
H	-3.739529914	2.644974081	-8.814122995
H	-3.965567615	3.012820611	-5.476059729
H	-5.847094228	0.707417089	-7.039861017
H	2.594435245	6.089610341	-4.738507178
H	-0.605181015	5.142549523	-5.203731296
H	1.591544358	3.027352605	-3.713007607
H	-8.130438977	9.662974746	-5.14277629
H	2.382347501	0.858067946	2.204255931
P	-6.035792831	0.208463249	-0.311116952

99
PP3FeNH3+ S=2
C	-6.468793339	-1.087932343	4.760883425
C	-7.915575226	-0.269595889	2.662404915
C	-10.44764573	0.459694779	2.974842785
C	-11.56129913	0.357158239	5.385683577
C	-10.13705412	-0.458339846	7.472453345
C	-7.599563883	-1.187851612	7.164688767
C	-6.992109528	3.100356505	-1.673879725
C	-5.068606429	4.956252762	-1.559282953
C	-5.4258875	7.270846022	-2.818670148
C	-7.665906499	7.718142308	-4.179390127
C	-9.57497398	5.874168334	-4.266086983
C	-9.236214114	3.553807629	-3.016103065
P	-2.259182711	4.012680378	0.33507112
C	0.447925565	5.844365463	-1.12948931
C	1.15046905	4.777218218	-3.723635427
P	-3.156451136	-1.958576416	4.003615361
C	-3.473307186	-5.564625524	4.001530993
C	-4.128044379	-6.723583224	6.578061083
C	-7.238304938	-2.360982258	-2.498773529
C	-5.292535196	-3.41179471	-4.007455285
C	-5.855514847	-5.481815835	-5.580024902
C	-8.319114903	-6.481167265	-5.647446551
C	-10.24358365	-5.404388086	-4.170498966
C	-9.702413331	-3.341625399	-2.585625342
P	-2.133865522	-1.87043392	-3.683985193
C	-1.928771655	-0.213531494	-6.887773968
C	-4.033633661	1.755967539	-7.131862334
C	0.134678892	-4.587986712	-4.204585846
C	0.048140773	-6.457490887	-1.998733096
Fe	-2.12263677	-0.224068607	0.297650763
N	1.685705631	-0.497927719	0.856860411
C	2.819144469	-3.625966822	-4.753456802
C	-2.901623456	6.069838137	3.250616189
C	-2.814435272	8.933818248	2.801039003
C	-5.429706637	5.340441644	4.459819817
C	2.735728178	5.946112098	0.658501528
C	-1.368828794	-1.462383466	7.062985596
C	1.198694861	-2.823046754	7.005450994
C	-1.04979578	1.352127395	7.639733792
C	-5.400621862	-6.401445389	2.013380364
C	-1.936768976	-1.968384095	-9.195407368
H	2.322581133	-2.330892149	0.91744881
H	-5.717381536	6.415402906	6.22568952
H	-5.532435929	3.320006932	4.923008699
H	-7.026600809	5.776637678	3.186953205
H	-11.53749425	1.183042259	1.3681655
H	-6.510860532	-1.791887453	8.820854199
H	-12.15593359	-6.200000583	-4.217214886
H	-13.52943756	0.949177312	5.641783042
H	-10.68390118	2.076922405	-3.170040156
H	-2.525216466	-2.328994864	8.572848431
H	-3.946868775	8.721670033	-2.796125715
H	-11.30967832	6.225674402	-5.342199089
H	-1.578046044	-6.233911719	3.41282839
H	-11.18301376	-2.566548556	-1.360880606
H	-10.99894687	-0.510303535	9.356393137
H	-5.464437914	-8.484868452	1.904286474
H	-4.945120385	-5.671383712	0.125559074
H	-7.317858629	-5.729668535	2.491053997
H	-5.991684733	-6.060540684	7.243511134
H	-2.723735976	-6.326173818	8.065224528
H	-4.250940828	-8.800981839	6.388612259
H	-4.376586829	-6.372952098	-6.72264025
H	-3.76067028	-2.960875819	-9.386129868
H	-0.411053229	-3.388103214	-9.190085899
H	-1.689458627	-0.818179606	-10.9224621
H	3.648395981	-2.60751026	-3.132731293
H	2.891252639	-2.342075548	-6.395080791
H	4.085924273	-5.234439346	-5.164103739
H	0.041213037	1.620589448	9.400882959
H	-2.881620705	2.316358265	7.862436127
H	-0.01931867	2.308810699	6.095449595
H	1.418230015	-8.006879234	-2.285071959
H	-1.842528334	-7.307856309	-1.794215596
H	0.500064999	-5.533346777	-0.181043323
H	-1.364253767	5.548523168	4.567401925
H	-0.537268037	-5.584737879	-5.914338242
H	2.514193694	-1.939956944	5.644927546
H	1.050721746	-4.84586063	6.523701221
H	2.117345537	-2.694483016	8.877130244
H	-0.088142496	0.773115307	-6.798607241
H	-4.362274043	9.549543935	1.543679484
H	-1.013463905	9.609455812	2.004164169
H	-3.077972699	9.923573649	4.622026349
H	-8.727552751	-8.122322603	-6.844597506
H	-0.238432416	7.79948368	-1.395404013
H	3.577136298	4.063238111	0.972606136
H	2.27002029	6.7385782	2.528944896
H	4.236599696	7.143359428	-0.163714534
H	-3.806344961	2.823604223	-8.912199781
H	-4.033199024	3.113533565	-5.561454564
H	-5.912781108	0.848230031	-7.177563471
H	2.801467971	5.777234832	-4.519839408
H	-0.424923819	4.960737082	-5.076108642
H	1.614183277	2.743700933	-3.59906468
H	-7.912357022	9.510286764	-5.18976433
H	2.704908635	0.386647416	-0.534359749
H	2.215885306	0.312339605	2.534207783
P	-6.057940421	0.045215477	-0.270300757

97
PP3FeNH S=3
C	-5.868289396	-5.627903004	-5.381010284
C	-5.285053771	-3.496063268	-3.901764792
C	-7.257215428	-2.25760479	-2.573272202
C	-9.759246844	-3.129378919	-2.743379679
C	-10.3165233	-5.268581028	-4.221064258
C	-8.371309139	-6.520157985	-5.523304772
P	-2.074150177	-2.128988139	-3.379548423
C	0.138507477	-4.893094335	-3.823386511
C	2.869658739	-3.948297408	-4.090811105
Fe	-2.037015168	-0.010780888	0.208484036
N	1.286247762	-0.122093316	0.599617661
H	2.671604101	0.466647082	-0.640324252
C	-7.119324001	3.259926869	-1.709926251
C	-5.214631236	5.139915245	-1.546238174
C	-5.578889177	7.45972037	-2.793517893
C	-7.801628519	7.895889949	-4.19110076
C	-9.693061076	6.037835625	-4.315747096
C	-9.352583449	3.712079752	-3.070491273
P	-2.377749798	4.190524394	0.322852151
C	-3.043101583	6.152114923	3.303687258
C	-5.518673054	5.303374665	4.535301147
C	0.303917095	6.091868564	-1.065762076
C	2.555047683	6.023195916	0.772274379
C	1.028511794	5.076838076	-3.675322689
C	-7.922134465	-0.21838809	2.575672154
C	-10.40259277	0.616772595	3.013954447
C	-11.40713528	0.537678108	5.475626982
C	-9.930446583	-0.378240024	7.482453775
C	-7.456659014	-1.251233027	7.039364019
C	-6.427737149	-1.168992145	4.589895335
P	-3.184033578	-2.173734964	3.663895515
C	-1.11051835	-1.670544359	6.515976021
C	-0.676066532	1.149025299	6.991882761
C	-3.706484273	-5.754242534	3.841083796
C	-5.804815385	-6.547366262	2.013864133
C	-4.20621668	-6.820613102	6.489946933
C	-1.658788372	-0.452708462	-6.557650151
C	-1.529047335	-2.178895806	-8.880939931
C	-3.733320274	1.534315891	-6.88948606
C	1.412256591	-3.029429414	6.029142884
C	-0.075233777	-6.744283284	-1.615850015
C	-3.049031543	9.026301445	2.925961239
H	-5.821970319	6.320584008	6.334205154
H	-5.52076498	3.267270345	4.943669075
H	-7.155170216	5.698329317	3.297976505
H	-11.52573071	1.415387867	1.465888908
H	-6.314209961	-1.940625907	8.625146602
H	-12.25982128	-5.984163623	-4.31572253
H	-13.32757324	1.229924475	5.83272853
H	-10.78969183	2.226736113	-3.243482473
H	-2.080964529	-2.507851773	8.172755614
H	-4.111949581	8.922589495	-2.72826376
H	-11.41617195	6.379687082	-5.416206433
H	-1.897995576	-6.52405271	3.138156697
H	-11.26190604	-2.20950559	-1.651221909
H	-10.69983346	-0.399102601	9.407891954
H	-5.998935612	-8.627767652	1.984883293
H	-5.416248007	-5.918527765	0.073024687
H	-7.648547474	-5.741441529	2.575443497
H	-5.997544774	-6.088393358	7.274018872
H	-2.678138774	-6.405710501	7.846656914
H	-4.389814912	-8.902176674	6.381556021
H	-4.367763698	-6.645926818	-6.383613933
H	-3.307512063	-3.244892208	-9.124748618
H	0.04512666	-3.543884677	-8.816524837
H	-1.26970132	-1.01957339	-10.60266752
H	3.43698098	-2.999112538	-2.320082915
H	3.124369255	-2.606495477	-5.668242987
H	4.156628376	-5.562922881	-4.41556243
H	0.584416704	1.410826068	8.640525193
H	-2.457787258	2.160331137	7.374934027
H	0.237631172	1.995970317	5.319856857
H	1.225829438	-8.357062494	-1.888048057
H	-2.004749984	-7.503979646	-1.417205783
H	0.447719585	-5.773111449	0.152776799
H	-1.46339258	5.632791725	4.568977957
H	-0.438560082	-5.858714154	-5.587296568
H	2.235402397	-2.294581061	4.246248638
H	1.197502444	-5.100055251	5.864666791
H	2.74364991	-2.65015193	7.59613781
H	0.171303674	0.532394433	-6.32905565
H	-4.627776786	9.620616535	1.694432387
H	-1.276232214	9.762765514	2.117065857
H	-3.317457692	9.973258329	4.771639746
H	-8.795974065	-8.216434744	-6.63680511
H	-0.362636555	8.062803789	-1.27487539
H	3.00475715	4.043658658	1.265511797
H	2.175533984	7.054948591	2.544852611
H	4.236900163	6.894754617	-0.111083771
H	-3.340920532	2.736973508	-8.55277954
H	-3.891348621	2.759691795	-5.219323426
H	-5.596869921	0.637499111	-7.17819275
H	2.662969943	6.126720783	-4.445539156
H	-0.546512577	5.236905438	-5.033665393
H	1.541808655	3.060870677	-3.517668507
H	-8.04643876	9.691630553	-5.197523546
P	-6.096976494	0.196746947	-0.377618304

97
PP3FeNH+ S=2
C	-5.918038326	-5.697769958	-5.308611097
C	-5.321986578	-3.5713972	-3.828127834
C	-7.27928176	-2.288335516	-2.525955349
C	-9.792551377	-3.125325456	-2.704133847
C	-10.36798432	-5.253587941	-4.185921021
C	-8.434193556	-6.540432856	-5.472773496
P	-2.124475473	-2.206037943	-3.40261631
C	0.17154178	-4.892790089	-3.83408614
C	2.833173796	-3.914966419	-4.468894281
Fe	-1.957017392	-0.079300468	0.237591487
N	1.195678858	-0.040362661	0.552143961
H	2.468328151	-1.505801814	0.293047391
C	-7.075489914	3.25682016	-1.767989976
C	-5.182067476	5.142536295	-1.560184352
C	-5.531506184	7.469662219	-2.798121266
C	-7.738515446	7.907570346	-4.214552262
C	-9.620111978	6.040946114	-4.383680861
C	-9.288087096	3.703564646	-3.165090963
P	-2.407777546	4.2687326	0.392741782
C	-3.121591358	6.2067847	3.347466543
C	-5.658452316	5.422404735	4.500845771
C	0.361138003	6.021822085	-0.976593459
C	2.590897678	5.915747978	0.882362265
C	1.11148022	5.018118616	-3.585167634
C	-7.910176278	-0.16174166	2.556841033
C	-10.39264336	0.670189484	2.988809751
C	-11.41590927	0.520303966	5.436320678
C	-9.956194102	-0.446115207	7.434108912
C	-7.475423994	-1.296119692	6.999078838
C	-6.435896986	-1.154754949	4.556184511
P	-3.213517085	-2.17631822	3.643747255
C	-1.147316987	-1.566121872	6.463762888
C	-0.812302558	1.256509142	6.981574305
C	-3.610325558	-5.746296236	3.76190805
C	-5.703877553	-6.601151647	1.956698028
C	-4.066110494	-6.803955166	6.42524271
C	-1.763174954	-0.456321618	-6.520216566
C	-1.753577035	-2.202935013	-8.838336056
C	-3.801673558	1.570088407	-6.814994946
C	1.414987245	-2.877194966	6.129254906
C	0.190174479	-6.648666921	-1.539314217
C	-3.038662616	9.076702331	2.938457998
H	-5.9888766	6.473464742	6.273569511
H	-5.729502239	3.393676016	4.941786908
H	-7.243324051	5.848898916	3.209849127
H	-11.50210157	1.512088933	1.454688501
H	-6.352013933	-2.013599572	8.584691345
H	-12.32166446	-5.933003067	-4.302141068
H	-13.3403459	1.196878834	5.794469134
H	-10.71390058	2.213916211	-3.382099554
H	-2.167228637	-2.436879329	8.069722076
H	-4.069185079	8.934804685	-2.711628501
H	-11.33012516	6.388799342	-5.500323813
H	-1.78059445	-6.461300575	3.059653694
H	-11.29172403	-2.180966946	-1.629680921
H	-10.74521901	-0.521144894	9.34871329
H	-5.863583978	-8.681896968	1.986555701
H	-5.336836046	-6.021693584	-0.001670518
H	-7.556589621	-5.814740226	2.511480047
H	-5.864096094	-6.110448351	7.224918118
H	-2.530607855	-6.378298134	7.76739613
H	-4.216812374	-8.884575765	6.307888828
H	-4.429603096	-6.745543731	-6.296329373
H	-3.594296901	-3.155338087	-9.074619853
H	-0.261492744	-3.655454108	-8.800923258
H	-1.439944858	-1.050283329	-10.55172051
H	3.5930648	-2.680937459	-2.96970462
H	2.897655031	-2.836214365	-6.249343222
H	4.136914753	-5.532074991	-4.671998267
H	0.326359483	1.525160168	8.711994636
H	-2.63435004	2.226428088	7.254945867
H	0.202741158	2.14947466	5.39553094
H	1.521409062	-8.225992979	-1.847207296
H	-1.690031214	-7.465682456	-1.173977243
H	0.798184414	-5.613682814	0.165899057
H	-1.589783133	5.667298124	4.659956932
H	-0.540250025	-5.963431438	-5.484743021
H	2.453658207	-1.99767296	4.54508426
H	1.25652048	-4.925659985	5.768309655
H	2.566920832	-2.626959321	7.852607661
H	0.097319006	0.47783615	-6.337742721
H	-4.560283327	9.708957452	1.657229348
H	-1.217584563	9.757806873	2.19474494
H	-3.343651186	10.03495789	4.769827499
H	-8.88053742	-8.225235199	-6.592661107
H	-0.278832871	8.002406252	-1.182462113
H	3.143342105	3.927480185	1.1989084
H	2.155177854	6.788208078	2.72563893
H	4.223135398	6.940656065	0.079850378
H	-3.506175192	2.617370851	-8.597127633
H	-3.775126685	2.94133983	-5.258179975
H	-5.709510827	0.727928176	-6.88700107
H	2.710938751	6.131312818	-4.334651916
H	-0.452268156	5.148196025	-4.958811451
H	1.71641935	3.029015564	-3.437523331
H	-7.981016442	9.711635194	-5.203782319
P	-6.129950325	0.210052508	-0.402730875

96
PP3FeN S=2
C	-5.889089611	-5.759282434	-5.229597867
C	-5.336202988	-3.542480611	-3.863919247
C	-7.346325463	-2.233828255	-2.601236369
C	-9.839739729	-3.17104738	-2.75620903
C	-10.35844877	-5.366325222	-4.142017014
C	-8.37764917	-6.673348634	-5.37544693
P	-2.171884922	-2.162417395	-3.418881183
C	0.173949291	-4.806059218	-3.851036984
C	2.83873904	-3.68821629	-4.151762331
Fe	-1.994091929	-0.050121206	0.254869253
N	1.011302058	-0.1854067	0.50192071
C	-7.157035376	3.290544212	-1.723245041
C	-5.19266128	5.116337132	-1.554072978
C	-5.460409017	7.424930512	-2.862763128
C	-7.650431531	7.907583574	-4.285299829
C	-9.6054666	6.106230483	-4.410749298
C	-9.342152161	3.78164813	-3.144090437
P	-2.413087676	4.151626271	0.354813089
C	-3.07603384	6.109832301	3.325075178
C	-5.593300228	5.339402294	4.525703228
C	0.354455931	5.938252727	-0.998982934
C	2.591797187	5.739961874	0.843418789
C	1.068899021	4.944334259	-3.618763186
C	-7.978289567	-0.176322787	2.566028882
C	-10.4792514	0.616679999	3.028204871
C	-11.46645567	0.492430505	5.491067934
C	-9.970822472	-0.41511236	7.491142736
C	-7.473362303	-1.229072208	7.031434729
C	-6.465550569	-1.112827595	4.579322318
P	-3.229377557	-2.086771657	3.642001148
C	-1.131577458	-1.593345267	6.473470411
C	-0.731618811	1.21422652	7.024091253
C	-3.664010788	-5.667745989	3.748417296
C	-5.747866598	-6.483737293	1.917932186
C	-4.145031127	-6.760667209	6.391698182
C	-1.790014735	-0.423155035	-6.550181954
C	-1.700386914	-2.159720755	-8.869609134
C	-3.872640333	1.555546964	-6.863194301
C	1.404552177	-2.923593412	5.998389481
C	0.075050473	-6.655725048	-1.633641787
C	-3.005921221	8.978343975	2.906697371
H	-5.894968549	6.394625367	6.302828141
H	-5.662509558	3.312034178	4.968443385
H	-7.197706062	5.758099465	3.255569161
H	-11.62017922	1.410945121	1.491400211
H	-6.308253545	-1.895015477	8.610714764
H	-12.29765171	-6.092565873	-4.238829573
H	-13.39911449	1.144038312	5.8609497
H	-10.80033477	2.319243877	-3.343469772
H	-2.106955822	-2.477865599	8.100554848
H	-3.941549196	8.834505581	-2.821822211
H	-11.30755805	6.493214269	-5.528076331
H	-1.838943524	-6.390507654	3.040100697
H	-11.36606019	-2.223223112	-1.720540843
H	-10.73685886	-0.4768705	9.416165175
H	-5.913402828	-8.566069984	1.891630978
H	-5.359998419	-5.853250955	-0.021431384
H	-7.601648251	-5.69920615	2.473207424
H	-5.935429476	-6.043238352	7.190491088
H	-2.612124971	-6.36349024	7.747969746
H	-4.32469117	-8.839647526	6.253143461
H	-4.362589627	-6.805058766	-6.1643509
H	-3.478961246	-3.235694911	-9.067705345
H	-0.117448369	-3.515098479	-8.836845062
H	-1.483879101	-1.001704139	-10.59760117
H	3.30629508	-2.543420198	-2.466438425
H	3.017998461	-2.468568146	-5.834232752
H	4.241917386	-5.226908787	-4.334103896
H	0.495928388	1.44744896	8.700599587
H	-2.528952455	2.201387327	7.3923025
H	0.206074635	2.11373049	5.394990478
H	1.433302471	-8.215707199	-1.93046674
H	-1.819473675	-7.490623061	-1.39825561
H	0.594851772	-5.667899057	0.126594643
H	-1.527892712	5.580410406	4.622457207
H	-0.365440909	-5.821433636	-5.599456956
H	2.274043517	-2.166474637	4.251441605
H	1.212255536	-4.991401668	5.790279611
H	2.711135282	-2.561342361	7.588877482
H	0.043732042	0.557884949	-6.34561721
H	-4.516615535	9.587329009	1.599934742
H	-1.181938659	9.66197886	2.169021987
H	-3.333637527	9.952182213	4.728119354
H	-8.779459748	-8.409279406	-6.432797835
H	-0.236017346	7.936437802	-1.172267041
H	3.057000518	3.726534267	1.161539066
H	2.195275953	6.628274886	2.689036825
H	4.270227373	6.688336052	0.037556417
H	-3.531890585	2.703394964	-8.575707587
H	-3.971658203	2.836807739	-5.23261576
H	-5.744015336	0.652201181	-7.059334645
H	2.680731479	6.0304827	-4.386385059
H	-0.515158241	5.096731223	-4.966829559
H	1.629019517	2.940967554	-3.479367537
H	-7.825344582	9.695631103	-5.319803944
P	-6.249507628	0.192672697	-0.409012324

99
PP3FeNNH2 S=1
Fe	0.004614711	-0.07231226	-1.790415356
P	-1.300016307	3.91951121	-1.581698884
P	3.825746779	-1.462109456	-1.074577648
P	-2.968926052	-2.768237137	-0.853702678
N	0.08066296	0.269183929	-5.145338759
C	-2.192171133	-4.193629214	2.30562462
C	4.340831321	-4.877148826	0.082832366
H	2.390244667	-5.332555816	0.674301528
C	-0.742021754	-2.57356511	3.868290183
C	5.118701179	0.355714489	1.743697547
C	-3.269012673	5.209793538	-4.258059426
H	-1.957941468	4.809815994	-5.841568668
C	-2.194835646	2.763626205	3.395987151
C	3.771192275	2.686272156	5.549371655
H	2.239161063	3.368780764	6.769592386
C	-3.714766942	-5.670149721	-2.822816207
H	-5.374330102	-6.618179969	-1.959198136
C	0.042031289	-3.334975453	6.287209554
H	1.210490531	-2.06840163	7.443975172
C	-0.626047371	-5.749344364	7.179685634
H	0.011379931	-6.380401399	9.047678027
C	7.644562042	0.928813623	2.347863779
H	9.193778424	0.234348717	1.174060391
C	-2.10317637	-7.354551441	5.662573809
H	-2.631090263	-9.234114628	6.359548271
C	8.223651608	2.435157788	4.46787005
H	10.20073789	2.922695792	4.860721436
C	6.301977764	3.321070848	6.067659282
H	6.768471778	4.506749275	7.703266384
C	6.349576186	-1.008813289	-3.595115153
H	5.609032198	-2.219462557	-5.132038866
C	-3.26544487	2.856750019	5.823019117
H	-2.62903613	1.534310222	7.288790862
C	-3.028864386	4.4121836	1.446090247
C	1.406954019	6.287468447	-1.204859147
H	2.840434124	5.066539069	-0.295333959
C	-6.279404986	-1.390932921	-0.018409712
H	-5.846893917	0.649198406	-0.048686904
C	-4.977136125	6.141029789	1.989157854
H	-5.651294034	7.441082001	0.53007385
C	-5.224174353	4.581911243	6.330289641
H	-6.095313535	4.640706292	8.209911409
C	-4.326866245	-4.934915864	-5.568675207
H	-4.64271885	-6.658569086	-6.709259099
H	-2.737976952	-3.882381871	-6.412267851
H	-6.024038734	-3.74955869	-5.740887839
C	-6.085386803	6.199482798	4.407298658
H	-7.634860188	7.523632797	4.788821136
C	-1.428298476	-7.446547089	-2.800884046
H	-1.73070568	-9.063993923	-4.0887702
H	-0.983307655	-8.194213454	-0.90930976
H	0.248037893	-6.393548223	-3.454408035
C	-4.004435502	8.014005391	-4.306281458
H	-4.717410276	8.524701989	-6.206775251
H	-2.417309325	9.288073868	-3.877967471
H	-5.539773736	8.440909642	-2.9601804
C	6.255671915	1.725537279	-4.535951213
H	7.543537283	1.998326805	-6.160767979
H	6.838586287	3.048256755	-3.025818147
H	4.321431392	2.228036245	-5.10737605
C	-2.907097993	-6.574005731	3.249454007
H	-4.083889038	-7.848574986	2.113396009
C	2.435717147	7.083742348	-3.800904439
H	4.391674402	7.795787376	-3.619456715
H	1.293419273	8.611096488	-4.646042878
H	2.459306598	5.489569381	-5.142785739
C	-5.560466237	3.483653436	-4.634426732
H	-6.554613361	3.946507838	-6.416464932
H	-6.934831929	3.67924954	-3.072460368
H	-4.928713783	1.500786481	-4.716229197
C	5.045115243	-6.671014822	-2.084938623
H	4.633309904	-8.650699479	-1.551818535
H	7.069522159	-6.565583222	-2.57121618
H	3.959172782	-6.272309064	-3.827368164
C	0.923019723	8.555421377	0.530801394
H	2.64698286	9.736490762	0.657394148
H	0.421915375	7.958933102	2.462802592
H	-0.623632301	9.772643113	-0.171154386
C	6.054690092	-5.236461353	2.389823258
H	6.056742335	-7.247377513	2.967988748
H	5.389120989	-4.113707026	4.013929487
H	8.033269259	-4.68756961	2.010213183
C	-8.374081367	-1.886882096	-1.955173019
H	-10.12199678	-0.91075729	-1.347799922
H	-8.831534931	-3.917940848	-2.121412227
H	-7.900697412	-1.160919235	-3.847144148
C	9.084796028	-1.851587681	-3.048082901
H	10.02232507	-2.423568098	-4.827010612
H	9.226967684	-3.455454943	-1.728530605
H	10.21245419	-0.282429019	-2.264530636
C	-7.211994281	-2.044738479	2.648944395
H	-8.994191219	-1.019718899	3.033053909
H	-5.845540873	-1.493344739	4.117843637
H	-7.590128481	-4.08711669	2.867360832
C	3.208360023	1.237326532	3.400511155
N	1.005375877	-1.40425738	-6.71650242
H	1.111393293	-1.009710909	-8.610261229
H	1.784836885	-3.099103617	-6.103805964
P	0.058670327	0.396995556	2.221117957

99
PP3FeNNH2+ S=2
C	8.905838963	24.43698216	37.00356269
C	10.20519765	22.46849035	35.7357681
C	11.35610322	20.50114561	37.09803199
C	11.22226337	20.49223177	39.75192557
C	9.961130066	22.45191368	41.02591279
C	8.796276421	24.4140749	39.6609655
C	13.75400128	21.98092589	31.4847479
C	15.38931169	24.014532	30.89618703
C	17.82703384	23.4959817	29.97030059
C	18.61135144	20.97784225	29.63006674
C	16.98243397	18.96995154	30.23339771
C	14.54215692	19.46796808	31.15918022
P	14.02816842	27.1976415	31.46801627
C	15.61272457	29.33207961	29.09730759
C	15.41487969	32.10928727	29.9319486
P	7.499984765	26.8520446	34.89473037
C	4.027125444	25.92835214	35.15834149
C	2.88062293	26.28022859	37.80048665
C	8.374075698	20.75897228	30.7800747
C	7.008425423	21.81519502	28.7392763
C	5.106366937	20.37059388	27.56904071
C	4.570971618	17.91666733	28.43993423
C	5.942701142	16.87942689	30.46313172
C	7.850502506	18.30318624	31.64284806
P	7.947061843	25.08443257	27.866117
C	9.777014049	24.39311973	24.83849038
C	8.200861511	23.23110823	22.69862876
C	4.955101918	26.52320391	26.5623836
C	3.121485533	27.19800432	28.69219755
Fe	9.796837276	26.94546888	31.18955001
N	9.012292905	30.06223577	30.65792091
N	9.196611123	31.89042486	29.04875108
C	5.492700658	28.82305542	24.87175334
C	15.79644563	28.08382101	34.48008099
C	18.67064916	28.31360226	34.15338514
C	15.20024648	26.21599491	36.60559959
C	7.553868416	29.88817688	36.75407537
C	10.24209266	30.91423958	37.03676707
C	5.781433803	31.84790224	35.5482827
C	14.54597794	28.87513438	26.44718968
C	3.620233392	23.21009259	34.24915646
C	12.06689914	22.71992597	25.40905918
H	10.45836803	26.27937066	24.23866863
H	6.820713257	29.39577283	38.649688
H	14.99904167	29.95321369	34.97173293
H	3.079463693	27.2364149	33.83217327
H	17.63402477	28.80231189	29.08957483
H	4.093095784	25.02721733	25.38379354
H	4.565387477	21.84357871	35.51300718
H	4.342876004	22.89742228	32.32825173
H	1.581373852	22.75890347	34.24467403
H	5.817043803	33.61640056	36.6579639
H	3.800940344	31.20620605	35.45053095
H	6.421353654	32.26168991	33.60865457
H	15.95402233	24.31806737	36.17512376
H	13.16281369	26.02529698	36.94228832
H	16.09034718	26.85523068	38.3822294
H	3.991636387	21.15704687	26.01028877
H	11.47565486	20.81029158	26.00949131
H	13.25638726	23.50514876	26.91681497
H	13.24386026	22.50238259	23.69817105
H	3.720574071	29.43899275	23.95340691
H	6.869177174	28.43270414	23.35767264
H	6.196230579	30.42393691	25.99999732
H	13.24157936	17.89980152	31.53752796
H	7.857137335	25.94702641	40.68997051
H	12.43174101	19.02904328	36.11225257
H	12.45532668	28.94192864	26.4634092
H	15.0775031	26.9984946	25.71784798
H	15.25495973	30.30499566	25.10095256
H	3.057221616	16.81972477	27.54665313
H	4.020594551	28.53849857	30.014095
H	2.529681889	25.51166564	29.76184868
H	1.403811405	28.09160101	27.91251922
H	0.856616636	25.7648398	37.73590715
H	2.986657353	28.2352939	38.50895632
H	3.784274849	25.01755705	39.1942107
H	11.03362524	31.36190437	35.16237417
H	11.49949753	29.54638778	37.97948151
H	10.22625864	32.66142557	38.18091309
H	8.850076924	17.53064352	33.28595738
H	5.497906853	14.9773684	31.15117912
H	16.26392419	33.34283246	28.47533447
H	16.42878201	32.47639114	31.71242022
H	13.43858331	32.70511036	30.2004201
H	19.51485219	28.90516402	35.97050988
H	19.25280764	29.71161787	32.72490714
H	19.52127159	26.47362883	33.66220185
H	17.59699559	17.01297384	29.94066024
H	12.14231244	18.97837594	40.82674322
H	19.11416033	25.03552457	29.45747049
H	9.405603495	23.00489479	21.00632988
H	6.560295768	24.38225191	22.12874405
H	7.523281308	21.32711089	23.21613404
H	20.4978915	20.58517984	28.87000566
H	9.898886267	22.46590332	43.09784254
H	8.401622236	33.61134743	29.45629886
H	10.15236279	31.75802309	27.35224188
P	10.53635325	23.00692813	32.31511813

100
PP3FeNNH3+ S=3
C	-6.506568964	-1.282428626	4.592986927
C	-7.875276816	-0.155178641	2.588690477
C	-10.33292612	0.767671006	2.984624007
C	-11.44135822	0.56719563	5.390921898
C	-10.0894746	-0.538107076	7.391325512
C	-7.632116306	-1.469483167	6.996159211
C	-7.018783012	3.267430972	-1.650352635
C	-5.164678216	5.185574807	-1.493048052
C	-5.670026889	7.570059589	-2.561860146
C	-7.984718415	8.019013165	-3.788311304
C	-9.809048687	6.096296192	-3.955134437
C	-9.327550247	3.712841311	-2.88641872
P	-2.152439641	4.243145708	0.048584859
C	0.239622943	6.19119068	-1.758201195
C	0.286361539	5.556866308	-4.574934374
P	-3.286222409	-2.374257584	3.755072911
C	-3.779977612	-5.949523053	3.742096162
C	-4.474019219	-7.092111945	6.31629055
C	-7.142318189	-2.25753298	-2.488259092
C	-5.179565478	-3.508046021	-3.814546372
C	-5.767406366	-5.640354409	-5.291480729
C	-8.273948559	-6.516151765	-5.432242649
C	-10.21221042	-5.256131512	-4.124737358
C	-9.647554581	-3.125820565	-2.641633045
P	-1.993833036	-2.091316449	-3.426802915
C	-1.749593493	-0.479826032	-6.640102682
C	-3.966198784	1.345940431	-7.012620615
C	0.330494204	-4.753299954	-3.797635213
C	0.277324869	-6.521839841	-1.511040135
Fe	-1.883597752	0.007902835	0.353091549
N	1.512020902	-0.377493582	0.656679832
N	2.984661802	0.856369082	2.63041752
C	2.9834297	-3.642105083	-4.217237562
C	-2.38153114	6.090925591	3.144542081
C	-2.131869972	8.970465707	2.942324378
C	-4.849260247	5.362111133	4.479234863
C	2.886305336	5.896907408	-0.623273253
C	-1.428219107	-2.012964624	6.769299478
C	1.086738036	-3.457168924	6.453159634
C	-1.157871107	0.786107174	7.467043059
C	-5.755349914	-6.69876734	1.768248869
C	-1.544686708	-2.273089206	-8.908250254
H	-4.877938731	6.106444022	6.428113204
H	-5.115154163	3.300856448	4.561787549
H	-6.49334655	6.156020987	3.467603992
H	-11.35978441	1.707496063	1.450827791
H	-6.592203794	-2.300790701	8.583977028
H	-12.15837889	-5.960411655	-4.223454761
H	-13.34923139	1.305838553	5.713600194
H	-10.7189367	2.190417467	-3.090860631
H	-2.522444238	-2.93375258	8.291679859
H	-4.249765418	9.077584833	-2.498529754
H	-11.59412746	6.442365519	-4.947820804
H	-1.918706974	-6.68765953	3.148525624
H	-11.1462378	-2.208146877	-1.542617458
H	-10.94453788	-0.661855791	9.274995074
H	-5.930911141	-8.777144834	1.691667717
H	-5.258809254	-6.03144835	-0.12958608
H	-7.632781489	-5.919179721	2.241243541
H	-6.325463281	-6.397996639	6.982067523
H	-3.062730168	-6.743172125	7.810338267
H	-4.640152602	-9.16482215	6.1110096
H	-4.271276171	-6.669913112	-6.287207665
H	-3.273788011	-3.421228223	-9.125311756
H	0.093737975	-3.555786172	-8.816392556
H	-1.343102063	-1.145686153	-10.65645102
H	3.485520486	-2.439802735	-2.583866007
H	3.109007671	-2.489804888	-5.950904443
H	4.376840052	-5.188698525	-4.390436632
H	0.24826655	1.059873689	8.990030042
H	-2.972166933	1.563470586	8.137555685
H	-0.625316047	1.950080207	5.818725659
H	1.678305464	-8.051365277	-1.755691639
H	-1.590801695	-7.408926421	-1.259999466
H	0.761512389	-5.456759956	0.214510372
H	-0.771253927	5.371053317	4.27880484
H	-0.257195506	-5.828820576	-5.493704102
H	1.858793207	-3.270033125	4.516526718
H	0.827958939	-5.501839373	6.768505793
H	2.508900571	-2.812864909	7.843954605
H	0.022844899	0.617441558	-6.486371571
H	-3.650348068	9.784106191	1.763146608
H	-0.295706235	9.594887914	2.180420815
H	-2.320952189	9.820747981	4.84192622
H	-8.709725075	-8.206230223	-6.548904499
H	-0.376563837	8.173182692	-1.523404613
H	3.565822508	3.951906785	-0.976094571
H	2.944773463	6.34202484	1.42309606
H	4.230099039	7.200912927	-1.544667811
H	-3.65751391	2.519677679	-8.711726295
H	-4.229957309	2.615154202	-5.388860207
H	-5.753592468	0.300727238	-7.280893696
H	1.674303024	6.765261133	-5.560146873
H	-1.564417339	5.842655261	-5.481745915
H	0.84844924	3.571627747	-4.855163752
H	-8.349029268	9.869574725	-4.645105574
H	2.432884447	0.431964938	4.47435559
H	4.850911868	0.292374648	2.478024336
H	2.993685244	2.825758511	2.503760516
P	-5.99632968	0.217157879	-0.321871383

98
PP3FeNNH S=2
C	8.859400833	24.38383928	37.01094963
C	10.16875806	22.39655415	35.77131007
C	11.32767796	20.45888944	37.16662905
C	11.21561342	20.49579957	39.82452885
C	9.951054047	22.47235106	41.06785149
C	8.761341054	24.39851679	39.66888534
C	13.78599623	21.96809087	31.53792102
C	15.36995712	24.02258412	30.8707721
C	17.79731412	23.51861873	29.91169263
C	18.62329829	21.00657176	29.60734278
C	17.04834951	18.98391473	30.29230426
C	14.6187324	19.46477444	31.26139361
P	13.92200171	27.20690871	31.36621105
C	15.55232325	29.3176232	28.98420559
C	15.30361261	32.11175526	29.74577656
P	7.516699392	26.81402709	34.84426334
C	4.014624906	25.90615352	35.14713164
C	2.854514473	26.2324771	37.78511751
C	8.401291534	20.71683895	30.77808104
C	7.028838245	21.81932785	28.7613672
C	5.084548159	20.41624588	27.61154443
C	4.503566977	17.9675671	28.47684058
C	5.890833829	16.88135063	30.46165773
C	7.852095545	18.25911972	31.61586088
P	8.024727697	25.10872122	27.93254843
C	9.803938867	24.30482228	24.87244687
C	8.205831491	23.13050866	22.75638446
C	5.083164879	26.59346582	26.53893966
C	3.258003128	27.35723454	28.64769261
Fe	9.796714444	26.83132376	31.2881956
N	9.210740606	30.01294982	30.63728888
N	8.91779526	31.82196008	29.16318722
C	5.779423135	28.86530213	24.86304927
C	15.76087343	28.12640032	34.35880781
C	18.62925849	28.40438848	34.03554181
C	15.17952942	26.26540558	36.49288499
C	7.506619593	29.837056	36.76051367
C	10.18935418	30.8663955	37.06932705
C	5.764326113	31.79199092	35.50473774
C	14.48959418	28.86956158	26.33247574
C	3.58988817	23.20225022	34.20782626
C	12.07351318	22.60576384	25.43905669
H	10.50855349	26.17210413	24.24865206
H	6.737943252	29.36426542	38.64732018
H	14.94093448	29.98598532	34.85521808
H	3.072441471	27.22733665	33.828065
H	17.57913201	28.79911637	29.00142289
H	4.163053445	25.13228989	25.35629046
H	4.530357624	21.81744946	35.45671035
H	4.32324364	22.91151019	32.28739396
H	1.548360336	22.75423017	34.18639676
H	5.798078511	33.5838916	36.58100103
H	3.780939482	31.15890243	35.3958555
H	6.406606231	32.19069101	33.56341075
H	15.98316569	24.38077793	36.09147881
H	13.13658996	26.02303309	36.76889272
H	16.00767355	26.93347101	38.29151309
H	3.966283822	21.24492859	26.07625533
H	11.46400658	20.71618888	26.08671686
H	13.29160986	23.40240246	26.91702851
H	13.23216664	22.33914427	23.7197574
H	4.03370925	29.73865985	24.11105732
H	6.954426499	28.32302821	23.23017849
H	6.820533733	30.31111648	25.95649394
H	13.35200551	17.88546039	31.70631451
H	7.810071816	25.94084134	40.6743746
H	12.39940968	18.97165419	36.19764362
H	12.44263717	29.27415005	26.30257838
H	14.78982631	26.90567503	25.70640002
H	15.42454564	30.12992009	24.95181159
H	2.94389474	16.91445674	27.60723586
H	4.204791826	28.64965982	29.98212461
H	2.583096888	25.69825152	29.71413877
H	1.588225998	28.33060979	27.85249018
H	0.82671361	25.72130429	37.72047376
H	2.968313781	28.18138001	38.51393575
H	3.762267098	24.95917774	39.16818539
H	10.9923574	31.29028186	35.19420094
H	11.43913968	29.49462629	38.01797335
H	10.17203295	32.62159959	38.20585559
H	8.869692282	17.45434772	33.2334022
H	5.417706876	14.98299034	31.14422303
H	16.40569901	33.30321058	28.42863934
H	16.00464432	32.49813811	31.66936092
H	13.31585505	32.71975952	29.63830028
H	19.48423295	28.99458964	35.85139288
H	19.17536667	29.82006548	32.60746633
H	19.50310376	26.58169093	33.51611279
H	17.69091687	17.03065034	30.02837188
H	12.15273428	19.00656499	40.92081378
H	19.04029471	25.07257454	29.33465152
H	9.387053944	22.8789143	21.04795676
H	6.56152409	24.28517101	22.19966358
H	7.519055881	21.2367593	23.3030142
H	20.4994732	20.63214331	28.81020717
H	9.901664164	22.52826428	43.14069208
H	8.578470366	33.51131289	30.15367395
P	10.54671273	22.98020173	32.34916533

96
PP3FeN+ S=1
C	-6.483941383	-1.112143514	4.607946
C	-8.008451486	-0.190669588	2.605550614
C	-10.50371957	0.594432253	3.055271419
C	-11.49452188	0.467546591	5.517253869
C	-9.989595011	-0.43001663	7.513056
C	-7.495746109	-1.232256397	7.063643221
C	-7.161326944	3.238368874	-1.748397296
C	-5.204674269	5.065339092	-1.618391697
C	-5.517408827	7.395116303	-2.861376069
C	-7.748153049	7.88580826	-4.222553362
C	-9.687276624	6.073967188	-4.327217734
C	-9.395026698	3.739798255	-3.092667209
P	-2.396947526	4.145335373	0.263414595
C	0.389572712	5.843949723	-1.123657615
C	1.076646898	4.856480891	-3.750936301
P	-3.252715675	-2.124333744	3.720182897
C	-3.682407272	-5.692495733	3.789462147
C	-4.19586098	-6.770416306	6.43414332
C	-7.345093362	-2.303147189	-2.536339394
C	-5.340279127	-3.504124839	-3.848929939
C	-5.861684803	-5.64089676	-5.343691973
C	-8.347394655	-6.569188819	-5.514946514
C	-10.32760277	-5.357794999	-4.225127169
C	-9.829164821	-3.221637239	-2.72688237
P	-2.172546327	-2.067607945	-3.437642384
C	-1.837433632	-0.37122725	-6.592028049
C	-3.967532931	1.550520293	-6.966235398
C	0.198993831	-4.682661991	-3.77695216
C	0.077108385	-6.569487396	-1.594070921
Fe	-1.949112667	-0.057878532	0.277763286
N	0.950169418	-0.231750344	0.6951282
C	2.855922319	-3.544466713	-4.042328291
C	-3.012015588	6.061033903	3.247662547
C	-2.851672325	8.930857047	2.851443668
C	-5.551389882	5.354724194	4.443103299
C	2.637156284	5.648459444	0.703701887
C	-1.178151648	-1.594237217	6.548229866
C	1.348756123	-2.969035656	6.15399709
C	-0.766726143	1.212556002	7.098242217
C	-5.745421292	-6.523876966	1.941461166
C	-1.674582703	-2.148119727	-8.877876685
H	-5.819351158	6.427270386	6.212465217
H	-5.672407944	3.334542706	4.903465152
H	-7.144833414	5.818389288	3.175987124
H	-11.65273164	1.375628029	1.518472427
H	-6.337672801	-1.898940439	8.646150908
H	-12.25623269	-6.10383053	-4.351389221
H	-13.43027796	1.105057041	5.886275809
H	-10.87155098	2.292799049	-3.254136749
H	-2.200115541	-2.456173432	8.158204723
H	-4.011251745	8.817269389	-2.826578652
H	-11.41313894	6.463092035	-5.404996578
H	-1.845162612	-6.410402691	3.109740885
H	-11.36141146	-2.334236964	-1.650203346
H	-10.75469599	-0.491187065	9.437760965
H	-5.907319799	-8.60473756	1.94813001
H	-5.336962658	-5.92849796	-0.00282892
H	-7.607290973	-5.741107048	2.469805917
H	-6.012528412	-6.083967619	7.197435831
H	-2.694142865	-6.353072179	7.816619717
H	-4.340047084	-8.850152513	6.297310141
H	-4.335048759	-6.631084909	-6.331948821
H	-3.435610929	-3.23977294	-9.123255734
H	-0.074218994	-3.478628654	-8.798018749
H	-1.426301035	-1.000761166	-10.60570053
H	3.350148064	-2.455445888	-2.329178167
H	3.044123924	-2.287454904	-5.694780411
H	4.256192377	-5.077550503	-4.258579101
H	0.36998948	1.427432981	8.837215448
H	-2.561015438	2.234784457	7.373378783
H	0.285263609	2.099497073	5.53332599
H	1.427017241	-8.126081268	-1.92798175
H	-1.818099844	-7.406254348	-1.38114225
H	0.608777164	-5.637022822	0.191644686
H	-1.476809635	5.466783064	4.53080171
H	-0.310910972	-5.669573355	-5.548628992
H	2.306985223	-2.237127717	4.446538821
H	1.135069672	-5.034120817	5.953179673
H	2.599246488	-2.620719446	7.789473801
H	-0.03111812	0.654595464	-6.392285886
H	-4.36760685	9.615846866	1.590544692
H	-1.019645199	9.569316139	2.098293318
H	-3.113835921	9.882644071	4.692069048
H	-8.732949809	-8.263126097	-6.643511748
H	-0.199405791	7.843166589	-1.285342583
H	3.157702134	3.646974907	0.998102321
H	2.251304443	6.510843525	2.561943294
H	4.289920209	6.630321459	-0.108710275
H	-3.652802822	2.620719446	-8.731058193
H	-4.081362474	2.912670795	-5.404888864
H	-5.823185413	0.608234812	-7.122959834
H	2.681183123	5.947066409	-4.521097966
H	-0.511395797	5.020673526	-5.091167869
H	1.653442337	2.857143082	-3.63115412
H	-7.962863732	9.687898344	-5.221572201
P	-6.272772047	0.182900923	-0.369881765

95
PP3Fe+ S=4
C	7.754409932	18.12466949	31.41161172
C	8.393112799	20.54477372	30.52311541
C	7.168078936	21.55987979	28.36124225
C	5.309402892	20.12003509	27.11804056
C	4.667852208	17.70407125	28.02335355
C	5.892719775	16.70340835	30.15686192
P	10.44166664	22.83097195	32.16815224
C	9.886680526	22.40424533	35.58038915
C	10.9718841	20.51524486	37.09990848
C	10.67775957	20.60730853	39.73932299
C	9.311941109	22.59182522	40.85725474
C	8.213447087	24.48312738	39.34542848
C	8.492189251	24.40613805	36.70140682
P	7.16784272	26.78309228	34.48735644
C	7.128797198	29.88279682	36.21586625
C	5.710017273	31.79608028	34.5532852
P	8.183304065	24.77333452	27.38684655
C	10.22204833	23.99291542	24.53289521
C	8.729682472	22.96247988	22.27107822
C	13.73434435	21.88128819	31.54125261
C	15.36125304	23.94327042	30.98369836
C	17.83749347	23.46039815	30.14359226
C	18.6824505	20.95612363	29.85339836
C	17.07070308	18.9236457	30.42019903
C	14.5928526	19.38388094	31.26004435
P	13.99484876	27.1444476	31.42969829
C	15.55888627	28.13090165	34.50694723
C	18.41996565	28.54385405	34.29275622
Fe	9.701262487	26.72924264	30.95208135
C	15.55331725	29.26447465	29.04742827
C	14.74921988	28.54606314	26.36338599
C	14.81879959	32.00489124	29.67526521
C	3.700316207	25.84594874	34.47798528
C	2.342744511	26.34334545	36.99158938
C	3.397068074	23.07986967	33.67526742
C	5.353448629	26.33449208	25.91589128
C	3.30077519	26.80421941	27.89753559
C	6.240624026	28.81791914	24.69787586
C	12.34745922	22.17103045	25.27205781
C	9.819136045	30.77168053	36.78775407
C	14.94666224	26.22689485	36.5991235
H	14.6413373	29.9522915	34.9621369
H	4.614391855	25.05358279	24.43842402
H	2.864463881	27.07325594	33.00863629
H	11.06098658	25.83279436	24.01120608
H	6.092537527	29.60578754	38.01039554
H	17.62298499	29.03476521	29.23360598
H	11.58234312	20.30635075	25.81056929
H	13.4789403	22.87374779	26.8648286
H	13.62970454	21.88174929	23.65003784
H	4.608803935	29.87203294	23.93226277
H	7.586702407	28.51715411	23.13339616
H	7.170286136	30.03269179	26.12556963
H	4.242849021	21.79025253	35.08218364
H	4.282693896	22.68239412	31.83954966
H	1.369441066	22.60705452	33.52322383
H	19.1053183	25.02465298	29.65677613
H	15.81953242	24.37156551	36.21283513
H	12.90295745	25.92464827	36.81691822
H	15.70030014	26.9095981	38.42235017
H	15.5765023	33.30861519	28.23170342
H	15.5451952	32.63145073	31.52642203
H	12.7359888	32.21194098	29.69482955
H	12.11658949	19.01428263	36.24178196
H	4.31537671	20.88953535	25.47180942
H	8.641488954	17.37625668	33.12913656
H	10.88877962	30.99895979	35.00770009
H	10.84839995	29.42727834	38.00385331
H	9.783174556	32.62107046	37.75677729
H	20.60050363	20.59305622	29.16042822
H	12.68070676	28.76891665	26.1483087
H	15.25134279	26.57864469	25.89677481
H	15.67288967	29.79270224	24.96780812
H	10.04479958	22.62070023	20.68458888
H	7.260686855	24.26873984	21.57790211
H	7.831684613	21.13236894	22.71944409
H	4.013377687	28.09398018	29.37836656
H	2.675491268	25.03831381	28.80971962
H	1.633596433	27.70326985	27.01912852
H	13.31037295	17.79351955	31.61037123
H	17.73219604	16.97614685	30.16818138
H	5.727612513	33.68553997	35.44148294
H	3.717696018	31.27121074	34.23116815
H	6.640605349	31.95930538	32.68675734
H	0.335150489	25.80039689	36.79662067
H	2.379707554	28.34357898	37.57154066
H	3.137534977	25.18479971	38.53455833
H	11.54877214	19.14989316	40.92690626
H	5.37130843	14.82856381	30.86571709
H	7.189901493	26.04140122	40.24892544
H	19.16591048	29.12775864	36.15427819
H	18.93946459	30.03212865	32.93021265
H	19.40961145	26.78428091	33.76513334
H	9.115570218	22.68169304	42.91865871
H	3.190418963	16.60871606	27.06928563

95
N(Cl-1)P3Fe S=3
C	14.02027881	19.46929845	30.22847309
C	13.12233764	21.75088386	31.31592733
C	14.85376709	23.83699789	31.38601349
C	17.3400911	23.53555067	30.47109503
C	18.16200103	21.26019757	29.38863344
C	16.48340076	19.23384424	29.25194388
P	13.71267675	27.10054926	32.06427589
C	15.42233277	29.18736627	29.67837192
C	14.62456031	31.92568904	30.23771196
C	15.56945551	28.05375736	35.04467447
C	14.98465519	26.25446785	37.22397467
Fe	9.836595224	26.74971593	30.76308417
P	8.491183916	24.83715246	27.42701646
C	5.533528191	26.12941144	25.81441866
C	6.333005178	28.60164754	24.51187201
C	7.563591057	21.6938009	28.6952967
C	8.483237618	20.78447225	31.07998935
C	7.224884103	18.64593154	32.10989199
C	5.241875418	17.40878831	30.84368477
C	4.46255425	18.24212919	28.46828957
C	5.632740702	20.36993625	27.41529448
C	10.39295516	24.00571642	24.44517602
C	12.61346841	22.28519637	25.10891397
C	8.898459582	22.86003027	22.23913996
C	18.4418449	28.34213712	34.76339062
P	7.155780598	26.57280733	33.94077016
C	3.621250065	25.7158411	34.23861934
C	3.146592434	22.9797293	33.44061823
C	8.658659005	24.22890631	36.0756259
C	10.39664202	22.40678702	35.07878213
C	11.88430435	21.05537394	36.86015137
C	11.60968368	21.3941905	39.48050232
C	9.833000965	23.1036292	40.41979636
C	8.379782671	24.51054164	38.7114915
C	7.059468816	29.65530214	35.80120176
C	9.680082437	30.62246209	36.52308848
C	5.676816675	31.58801199	34.12490507
C	14.7732383	28.46124089	26.95758581
C	2.363977474	26.2000494	36.81049315
C	3.425293024	26.62066276	27.72078383
N	10.59530704	22.00457204	32.36557949
H	14.75879323	29.92979809	35.49075944
H	4.852238456	24.78434217	24.36853628
H	2.726014986	26.97953498	32.83310152
H	11.1508166	25.86513135	23.85131824
H	5.951611201	29.3539872	37.54609172
H	17.48680377	29.0151423	29.94629351
H	11.93582585	20.40908193	25.71908765
H	13.76857485	23.0750811	26.64072787
H	13.84729328	22.00506903	23.4448835
H	4.664579202	29.5949065	23.7376342
H	7.674198617	28.29514341	22.94421757
H	7.251878841	29.87517556	25.89613987
H	4.041954125	21.65022949	34.77793206
H	3.891339173	22.58270918	31.54524371
H	1.095651874	22.57425077	33.4193059
H	18.63348392	25.14740392	30.51619712
H	15.75672737	24.35459766	36.83801134
H	12.94337113	26.06043455	37.55112595
H	15.86007271	26.94196344	38.99344053
H	15.49745127	33.2425995	28.86926489
H	15.17014882	32.55220129	32.15163226
H	12.54514158	32.11148691	30.08071729
Cl	14.13083913	18.7864837	35.99863468
H	4.962350908	21.08624639	25.5961534
Cl	8.057754441	17.24440104	34.98570178
H	10.84065774	30.86605535	34.80733242
H	10.6767429	29.29563624	37.78433328
H	9.531882554	32.4619593	37.50658511
H	20.08548334	21.07816592	28.64141305
H	12.70252553	28.50724816	26.67868113
H	15.43523771	26.54212763	26.4942911
H	15.65511112	29.79330884	25.60962526
H	10.1824718	22.5486034	20.61725983
H	7.338148618	24.06617065	21.56220605
H	8.113883086	20.99414114	22.75145606
H	4.103145347	27.92509157	29.20141638
H	2.799874932	24.86663597	28.65336557
H	1.768575792	27.48638976	26.78367431
Cl	12.22305477	16.69503875	30.05327847
H	17.04008007	17.42117547	28.42444414
H	5.613223611	33.45841756	35.05633219
H	3.714659228	31.0293995	33.69238456
H	6.686518135	31.81735293	32.30711325
H	0.341862796	25.67596409	36.6906505
H	2.436947359	28.19088155	37.41931944
H	3.203930505	25.01546891	38.31059933
H	12.80430429	20.27192561	40.74302079
H	4.372079832	15.76804872	31.75419262
H	7.066230256	25.93227143	39.44143601
H	19.24810978	28.99751682	36.57951759
H	19.00792181	29.72608751	33.31145167
H	19.35052727	26.51475872	34.3274119
H	9.612551184	23.36499911	42.46405863
H	2.935443885	17.26662233	27.46387367

97
N(Cl-1)P3FeN2 S=3
C	9.006455541	24.18786524	36.52548276
C	10.65783052	22.38717355	35.34518061
C	12.27627135	20.99130844	36.98246767
C	12.22053576	21.26428127	39.61968443
C	10.49942422	22.91854186	40.7413824
C	8.917577942	24.35741713	39.18693525
N	10.66068778	21.9867179	32.64419126
C	13.04872147	21.82737242	31.33191441
C	14.67872554	23.97293156	31.09803246
C	17.09441347	23.66550147	30.00679876
C	17.92368955	21.34132163	29.05389113
C	16.29595505	19.26625871	29.14075239
C	13.90314602	19.5145914	30.25243293
P	13.53737252	27.24837498	31.77527629
C	15.28081307	29.26549889	29.34736182
C	15.07087583	32.06988648	30.08786235
P	7.377963258	26.72093729	34.70453321
C	3.869628109	25.86633133	35.04167358
C	2.750912128	26.17024842	37.70501391
C	8.466972745	20.91696851	31.43757467
C	7.567574599	21.85120753	29.05619471
C	5.528297429	20.62226005	27.84988992
C	4.27735353	18.56444277	28.94286027
C	5.081209013	17.68436708	31.29660677
C	7.151273601	18.82201055	32.49931919
P	8.642864674	24.93829627	27.70368181
C	10.2816125	23.96984753	24.61194057
C	8.576272615	22.80845397	22.5708606
C	5.633179119	26.31266952	26.28222603
C	3.690157039	26.99150828	28.31670897
Fe	9.396631076	27.32894345	31.10620174
N	8.892780955	30.52114253	30.24789002
N	8.497128995	32.5916531	29.6902035
C	6.323994963	28.62074512	24.65821051
C	15.60124448	28.11359553	34.66316144
C	18.45085889	28.4077503	34.18060286
C	15.23639506	26.26840836	36.8531934
C	7.42480201	29.58826033	36.86919749
C	10.09804828	30.61863162	37.22763318
C	5.687739292	31.62835008	35.73676021
C	14.3131788	28.82974127	26.66116904
C	3.318655778	23.19628436	34.09322003
C	12.52294864	22.21453762	25.07796215
H	11.00524344	25.80671614	23.91944854
H	6.663643	29.02580035	38.7320177
H	14.828732	29.97598489	35.21947602
H	2.945958321	27.23856541	33.75848151
H	17.30026323	28.73305721	29.40378715
H	4.783473211	24.86774901	25.03519765
H	4.203606968	21.77768963	35.34021063
H	4.017994288	22.88278446	32.1652534
H	1.258495244	22.84318336	34.09188211
H	5.619665687	33.27540704	37.02239192
H	3.727983687	30.97619237	35.45862087
H	6.405999629	32.29655346	33.90032435
H	16.02340363	24.39420065	36.37952599
H	13.24188928	26.01776075	37.35776162
H	16.24242289	26.95724566	38.55058132
H	4.840609081	21.34794134	26.04251238
H	11.87427558	20.35825208	25.77009513
H	13.86430648	22.9884674	26.4609072
H	13.56142118	21.8925982	23.292787
H	4.592136551	29.40626459	23.79002308
H	7.639474899	28.14996331	23.11214619
H	7.186777776	30.13121077	25.80352628
Cl	12.09027505	16.75049466	30.28263642
H	7.651945202	25.73535063	40.06633254
Cl	14.44488893	18.74533492	35.90075064
H	12.28654012	29.30159832	26.51760276
H	14.56071781	26.84684975	26.07363995
H	15.36399503	30.03198314	25.31309132
H	2.675876772	17.67079506	27.98026591
H	4.497701267	28.32310758	29.70739622
H	3.034191524	25.30165848	29.34073644
H	2.023401581	27.90143598	27.44439816
H	0.722716311	25.66188375	37.65230945
H	2.872423408	28.1056549	38.46249362
H	3.666937974	24.87096344	39.05839986
H	10.92101457	31.111287	35.37733808
H	11.34700797	29.23323559	38.15350261
H	10.05432569	32.34168012	38.40975704
Cl	8.013302413	17.42571459	35.36988122
H	4.158081576	16.08456273	32.2280679
H	16.18762461	33.22878749	28.7542297
H	15.79465417	32.46240528	32.00185067
H	13.10215348	32.73717524	29.99976331
H	19.38041329	29.01392343	35.95411462
H	18.92866481	29.82103302	32.7279666
H	19.31766115	26.58681776	33.64423433
H	16.84622818	17.42290079	28.37890741
H	13.51917257	20.11967604	40.75303823
H	18.32925313	25.30940636	29.80942632
H	9.717835386	22.4576301	20.85404252
H	6.9796071	24.01944339	21.9999989
H	7.824520662	20.96009962	23.18131206
H	19.8037195	21.16165969	28.20371468
H	10.41952849	23.11341042	42.80342888

97
N(Cl-1)P3FeN2- S=2
C	9.016011886	24.20698171	36.40394314
C	10.70392472	22.3902538	35.29508208
C	12.32414567	21.04957437	36.96298271
C	12.23637356	21.34776937	39.59950593
C	10.50019523	23.02836896	40.66289262
C	8.920259463	24.42617482	39.06719654
N	10.72602129	21.91833816	32.61578868
C	13.11204241	21.75817631	31.31653393
C	14.78557443	23.89005951	31.14988276
C	17.19933485	23.5570652	30.04800424
C	17.97286401	21.25692646	28.99509041
C	16.31451594	19.20400924	29.03797964
C	13.9317527	19.46882035	30.17879219
P	13.67767524	27.1997202	31.76903641
C	15.53902525	29.20833467	29.38269781
C	15.22606959	32.00709466	30.11138188
P	7.41245076	26.70637884	34.46779966
C	3.878965246	25.81471157	34.96108243
C	2.770941335	26.14485806	37.62633327
C	8.507458238	20.86726493	31.44238591
C	7.527665473	21.85965461	29.11219107
C	5.480030044	20.60682476	27.93185679
C	4.287353961	18.50936104	29.01634605
C	5.146381887	17.60303137	31.34210571
C	7.220121993	18.7713829	32.51823913
P	8.440943657	25.06450163	27.9050189
C	10.09618501	24.17989626	24.7448469
C	8.463567459	22.96677145	22.67221984
C	5.385883888	26.31783036	26.39541496
C	3.419903525	26.94367553	28.41488402
Fe	9.659097028	27.25577514	31.11660469
N	9.035884246	30.38916217	30.23217128
N	8.621746985	32.46508869	29.64500125
C	6.035197567	28.67530718	24.82170395
C	15.73326642	28.08406289	34.68881825
C	18.60229588	28.28107629	34.2886763
C	15.23639317	26.31070043	36.90703548
C	7.364618012	29.60727286	36.64898959
C	10.01681463	30.67955072	37.03489057
C	5.614019186	31.60933755	35.46979293
C	14.61031367	28.75388388	26.68798992
C	3.33741509	23.12808603	34.0619016
C	12.39820782	22.50390382	25.19353213
H	10.75775546	26.04856707	24.06955893
H	6.589036613	29.0644358	38.51396409
H	14.99444964	29.98110038	35.17707435
H	2.911527511	27.15071393	33.67136891
H	17.57216837	28.72229333	29.4780704
H	4.587640892	24.86610684	25.11811127
H	4.261874783	21.73460954	35.31079137
H	4.02067014	22.80378068	32.12968309
H	1.27970931	22.73942984	34.08971648
H	5.498500227	33.28461945	36.72167224
H	3.670430188	30.91142956	35.17712726
H	6.343387333	32.24817081	33.62458685
H	15.98924683	24.40484359	36.50881916
H	13.21103572	26.1225026	37.31247433
H	16.17952146	27.00985185	38.6402526
H	4.74146082	21.35576291	26.1526494
H	11.8100967	20.60933432	25.84023232
H	13.67332887	23.29693684	26.62540786
H	13.49028433	22.25491351	23.42407762
H	4.294867512	29.44957333	23.94982021
H	7.379420237	28.26801262	23.28080047
H	6.861642835	30.17330253	26.01300242
Cl	12.10648134	16.69706454	30.1775393
H	7.634368859	25.80872491	39.90954952
Cl	14.53021196	18.80077381	35.91710811
H	12.54543071	29.05583188	26.58787412
H	14.99991284	26.80551199	26.06369243
H	15.55361582	30.0617331	25.35317053
H	2.681956021	17.60192777	28.06828746
H	4.247900259	28.2301255	29.83523809
H	2.782372288	25.22572739	29.40733795
H	1.744478004	27.86081254	27.55780251
H	0.743747073	25.60947786	37.60985108
H	2.879974753	28.0959814	38.35013051
H	3.718563402	24.88448254	38.99625433
H	10.87765858	31.12125341	35.18728076
H	11.25630867	29.3190027	38.01283896
H	9.939538056	32.43067489	38.18126647
Cl	8.150902821	17.35193779	35.3695902
H	4.261404242	15.98436945	32.27704204
H	16.29898617	33.21628128	28.78075012
H	15.92499614	32.42504539	32.03123403
H	13.22493843	32.58301327	30.01944859
H	19.52065931	28.87984169	36.07584889
H	19.15865015	29.65296077	32.82165356
H	19.41771648	26.42408021	33.78979994
H	16.82198867	17.37341264	28.21865108
H	13.53229672	20.23286497	40.76466571
H	18.47288176	25.18000925	29.9251059
H	9.627179554	22.64852645	20.95766376
H	6.826550621	24.12138089	22.09337972
H	7.763539199	21.09401884	23.27718731
H	19.84477569	21.07248541	28.12315755
H	10.39938212	23.2676064	42.72145067

97
N(Cl-1)P3FeN2+ S=4
C	9.020063459	24.26048363	36.43332271
C	10.71177464	22.49748253	35.27013013
C	12.3303761	21.108188	36.91733259
C	12.22070017	21.36497533	39.55283348
C	10.4709007	23.00273105	40.65760328
C	8.900205689	24.44184254	39.09245084
N	10.69293596	22.08563184	32.57067147
C	13.0826345	21.84832003	31.26971975
C	14.81278649	23.92333948	31.12500452
C	17.23365606	23.57200538	30.0601155
C	17.98250539	21.25155586	29.03963882
C	16.27602033	19.23949074	29.056344
C	13.88223621	19.52731304	30.15676743
P	13.87632325	27.20014349	31.91913169
C	15.48150576	29.22558409	29.43891527
C	15.32615894	32.02839755	30.18912143
P	7.219044849	26.62723522	34.58906339
C	3.76011848	25.72206207	35.01401177
C	2.750638117	26.05077049	37.7183327
C	8.471867136	20.96632437	31.44009746
C	7.476986798	21.8809556	29.09568621
C	5.456344217	20.60270138	27.91013061
C	4.310928294	18.49003481	29.01142899
C	5.17817086	17.6428309	31.35546796
C	7.223485706	18.84480065	32.53799432
P	8.477931267	24.92726972	27.69847561
C	10.17009409	24.074476	24.6375558
C	8.460009104	22.9044634	22.60351129
C	5.47053795	26.35431908	26.38063163
C	3.586501781	27.04470218	28.46481058
Fe	9.604306309	27.53028999	31.0341994
N	8.950360911	30.77937928	30.12412241
N	8.549344018	32.81861865	29.55619168
C	6.10721503	28.64578399	24.7111852
C	15.82486333	28.07731279	34.81794513
C	18.6835541	28.2489774	34.33446058
C	15.35112978	26.29587741	37.04151406
C	7.341869489	29.60360113	36.57468178
C	10.01904261	30.68229082	36.76901177
C	5.465838201	31.56803002	35.54067088
C	14.3990026	28.76963853	26.79666807
C	3.218664699	23.03045522	34.11590053
C	12.43653146	22.34070707	25.07702862
H	10.85382724	25.93636836	23.97165789
H	6.72229821	29.06138012	38.49339443
H	15.0951607	29.97962072	35.29283519
H	2.777916314	27.07498693	33.75644816
H	17.49486534	28.67169591	29.41944921
H	4.590872324	24.8946795	25.17436275
H	4.184369556	21.64088479	35.33376099
H	3.815680208	22.70257829	32.15568194
H	1.167958465	22.65450933	34.23051242
H	5.503912403	33.26070686	36.76239395
H	3.499799256	30.88120528	35.50275542
H	5.965956112	32.18836475	33.61957152
H	16.06656875	24.38445156	36.61608946
H	13.34371528	26.14825579	37.54587062
H	16.37957543	26.98889668	38.7205962
H	4.708107154	21.31265259	26.12064122
H	11.81166328	20.46929616	25.74754314
H	13.78642709	23.10742944	26.45570289
H	13.45581383	22.05521859	23.27761439
H	4.342688922	29.40837919	23.89565121
H	7.369041861	28.17664247	23.12377557
H	6.99050515	30.18005453	25.80306896
Cl	12.02260585	16.80756439	30.14500011
H	7.606676812	25.79563478	39.96649831
Cl	14.51959548	18.89599711	35.83484455
H	12.38698851	29.3184698	26.69425814
H	14.56745846	26.77400458	26.23414573
H	15.43478417	29.91767739	25.3947804
H	2.737536646	17.53095911	28.0678207
H	4.371012137	28.48011359	29.76213403
H	3.034395614	25.37491749	29.57750779
H	1.854403373	27.84452499	27.61827942
H	0.712876507	25.58997589	37.72214617
H	2.93202915	27.9835597	38.46689858
H	3.672794235	24.72755401	39.04128839
H	10.76017431	31.23903437	34.9000953
H	11.33331312	29.31029862	37.6177577
H	10.01120592	32.38664049	37.97476665
Cl	8.173912127	17.47925998	35.38112698
H	4.322485859	16.00826125	32.29079736
H	16.33948111	33.17634759	28.7698653
H	16.19642317	32.43093945	32.03722446
H	13.36137666	32.7128469	30.23990215
H	19.61030036	28.91946357	36.08233443
H	19.22218841	29.56891331	32.81847315
H	19.49019315	26.37356217	33.90921362
H	16.77861189	17.39745185	28.25890036
H	13.50071373	20.2204627	40.70761299
H	18.54130119	25.16667912	29.94877661
H	9.593100233	22.61098893	20.87339898
H	6.830333853	24.0823486	22.06291166
H	7.765551758	21.02740032	23.19057172
H	19.86450632	21.0227516	28.20872624
H	10.35610739	23.17991933	42.71838742

98
N(Cl-1)P3FeNH2 S=4
C	-9.534906116	-3.689225404	-1.630312089
C	-7.361637914	-2.119072746	-1.874277623
C	-5.420753115	-2.972561885	-3.558908
C	-5.800329175	-5.198562895	-4.983485605
C	-7.975128055	-6.68131005	-4.725787432
C	-9.835761855	-5.932925589	-3.010524594
N	-7.13837622	0.23633482	-0.530009599
Fe	-1.201996212	-0.076356274	0.318243109
N	2.341034309	-0.309348168	0.985323993
P	-2.202160225	-1.549000953	-3.567733021
C	-0.020048105	-4.362359081	-4.135559819
C	2.654194054	-3.368701395	-4.688935882
C	-1.964948572	-0.091215191	-6.894391789
C	-2.036366992	-1.950637676	-9.121806314
C	-3.955901666	1.952844877	-7.31599158
C	0.002724985	-6.195680669	-1.901701328
P	-2.538939658	3.961585962	0.767251487
C	-3.259401526	6.176847659	3.569785264
C	-5.743380388	5.512809233	4.885097014
C	-5.29320227	4.51961831	-1.351044582
C	-7.069752705	2.563689401	-1.93970939
C	-8.803854223	3.050698282	-3.940078989
C	-8.861498429	5.360365026	-5.240310725
C	-7.182686519	7.285738954	-4.575499402
C	-5.420972323	6.846695102	-2.650824673
C	0.117680805	5.897466767	-0.703486458
C	2.31556269	6.022262392	1.198305577
C	0.963826469	4.786869049	-3.23908319
P	-3.154162677	-2.365228472	3.323228915
C	-1.424745791	-1.822077718	6.436728466
C	-1.037051467	0.982797429	7.010783801
C	-6.376223214	-1.069413027	3.964743695
C	-7.791286048	0.308422202	2.112265953
C	-9.93005352	1.68792606	2.988766287
C	-10.73356129	1.618112017	5.512828131
C	-9.424241864	0.141888197	7.264885826
C	-7.265583135	-1.167909332	6.479829339
C	-3.68400787	-5.950732478	3.646287047
C	-5.725342952	-6.868765213	1.824386963
C	-4.254824215	-6.971588992	6.302675073
C	-3.252759138	9.022616479	2.993628552
C	1.1411527	-3.18353847	6.357870194
H	3.181652523	-2.044704464	1.182501798
H	-5.97666519	6.683296152	6.600059385
H	-5.836156493	3.522018656	5.462689917
H	-7.366324435	5.901968095	3.63287566
Cl	-11.81908423	3.515899723	0.985048093
H	-6.189125209	-2.228754341	7.889994003
H	-11.56218542	-7.037549882	-2.731003863
H	-12.41279839	2.702280026	6.046038926
Cl	-11.09029434	0.861441107	-4.892385687
H	-2.585990059	-2.664152911	7.955193334
H	-4.049042488	8.32693459	-2.208050501
H	-10.25829328	5.611556873	-6.746471587
H	-1.841154503	-6.720822334	3.023973775
Cl	-12.09092134	-2.925896988	0.322965535
H	-10.05910859	0.043735822	9.234441551
H	-5.838055667	-8.955442384	1.840595144
H	-5.357384928	-6.265519278	-0.126437796
H	-7.593771873	-6.125426321	2.380361399
H	-6.100829645	-6.284679211	6.994605856
H	-2.801025775	-6.506984704	7.720937213
H	-4.384113608	-9.058664895	6.218117388
H	-4.309962644	-5.844537428	-6.26074205
H	-3.889285041	-2.903828766	-9.248905515
H	-0.551076266	-3.410615521	-9.059605979
H	-1.778375911	-0.891888374	-10.90761452
H	3.30753096	-2.203843971	-3.083859196
H	2.750033405	-2.215616965	-6.423547626
H	3.971832058	-4.973420924	-4.925040155
H	-0.026216171	1.200180186	8.829809611
H	-2.843897992	2.005473749	7.155663435
H	0.119861549	1.854254085	5.511390049
H	1.335647093	-7.763684708	-2.267977496
H	-1.876424352	-7.01934993	-1.555267285
H	0.60673059	-5.213898023	-0.165337809
H	-1.681209973	5.744094705	4.871636495
H	-0.710916861	-5.383434803	-5.821677411
H	2.365485475	-2.238989097	4.955653718
H	0.989942484	-5.209092449	5.878851075
H	2.069327595	-3.046312227	8.226807451
H	-0.081122164	0.816603575	-6.837981575
H	-4.839023601	9.535692242	1.735486687
H	-1.486536056	9.716110066	2.138423542
H	-3.521931729	10.0823182	4.776416974
H	-8.203244456	-8.419045511	-5.82989583
H	-0.575432946	7.836650814	-1.050957961
H	2.811649815	4.116862869	1.891740582
H	1.877119771	7.206328882	2.857354732
H	4.004809668	6.845757798	0.282444137
H	-3.6172155	2.926592407	-9.135833751
H	-3.942981609	3.386615999	-5.815492337
H	-5.86281297	1.114397957	-7.399474011
H	2.548735998	5.903336257	-4.022197038
H	-0.586809098	4.804337678	-4.63029768
H	1.597646283	2.81196351	-3.009883977
H	-7.227159333	9.102504652	-5.570081163
H	3.666864275	0.834017401	0.154479442

98
N(Cl-1)P3FeNH2+ S=5
C	-9.472932548	-3.675396388	-1.575082953
C	-7.274534768	-2.137943551	-1.836687191
C	-5.377476496	-3.025769014	-3.549625665
C	-5.787834306	-5.240921106	-4.979199706
C	-7.991139705	-6.676644316	-4.714536002
C	-9.818011658	-5.899532238	-2.975970951
N	-6.995516704	0.237381728	-0.515538076
C	-6.990661998	2.55520831	-1.954296186
C	-5.296467716	4.582270291	-1.359646615
C	-5.49689396	6.913886204	-2.641869261
C	-7.271788996	7.297872885	-4.562278878
C	-8.86949575	5.309329192	-5.241847072
C	-8.739310627	2.993539735	-3.960966132
P	-2.575294209	4.199406107	0.802141501
C	-3.253214562	6.288294257	3.655406865
C	-5.722353405	5.591544673	4.981764064
P	-2.19922359	-1.593122279	-3.702005622
Fe	-1.111104165	-0.036418802	0.332215744
N	2.350122002	-0.39040986	1.014363415
C	0.066233011	6.038967571	-0.764226036
C	2.349851771	6.16917726	1.026395301
C	0.825279308	4.878547223	-3.305915245
C	-1.964336301	-0.094306783	-6.967029083
C	-2.036760055	-1.995025454	-9.160224447
C	0.065796485	-4.331872129	-4.108395006
C	2.696406757	-3.283393489	-4.77796277
C	-3.977947211	1.928499535	-7.398816386
C	0.120250833	-6.070467416	-1.795545963
P	-3.233444247	-2.535557048	3.375525196
C	-1.403792507	-1.946387682	6.400787764
C	-0.878915404	0.867108396	6.815115888
C	-6.354051058	-1.061289094	3.996183068
C	-7.702569075	0.344876909	2.120350201
C	-9.83938446	1.754402846	2.96273531
C	-10.67836617	1.682549789	5.475349192
C	-9.420694848	0.188968834	7.249970218
C	-7.267508766	-1.148564206	6.501891892
C	-3.792718145	-6.084022421	3.672537232
C	-5.761276095	-7.031223079	1.786193708
C	-4.49277664	-7.016715652	6.332430701
C	-3.234859652	9.132265948	3.072728709
C	1.05193495	-3.500026023	6.381735545
H	3.518526442	-1.757554909	0.299757808
H	-5.930024859	6.746065295	6.707065127
H	-5.801447893	3.594773112	5.542888004
H	-7.358221289	5.991684733	3.753209641
Cl	-11.68065424	3.597951632	0.944762912
H	-6.238125808	-2.235734989	7.926322098
H	-11.5637142	-6.973745169	-2.698742458
H	-12.35644109	2.779110621	5.986223424
Cl	-10.95178309	0.752267849	-4.928923542
H	-2.59647237	-2.622329492	7.975698752
H	-4.186888561	8.444895075	-2.184831436
H	-10.27580537	5.525908815	-6.744806738
H	-1.920999212	-6.862612265	3.154398893
Cl	-11.99328297	-2.886284549	0.395408186
H	-10.09595069	0.092749648	9.204838991
H	-5.872080187	-9.114264417	1.859662481
H	-5.320276376	-6.488393578	-0.168170508
H	-7.646931759	-6.279697893	2.260906141
H	-6.376213766	-6.326264524	6.90418624
H	-3.116502325	-6.505694021	7.809875284
H	-4.600647877	-9.103532663	6.301271007
H	-4.319469857	-5.904763	-6.273280383
H	-3.906116831	-2.909314641	-9.303545056
H	-0.58064859	-3.479993037	-9.056331083
H	-1.728141321	-0.963686629	-10.95022784
H	3.308351102	-1.80826382	-3.435924623
H	2.758973699	-2.454457561	-6.687994011
H	4.100785079	-4.827728708	-4.730825441
H	0.171804452	1.136951839	8.600848503
H	-2.637282895	1.973775483	6.939282234
H	0.289492816	1.653672884	5.27587915
H	1.429984111	-7.65961938	-2.137612849
H	-1.759631718	-6.870785331	-1.403543063
H	0.763566521	-5.062436473	-0.087437628
H	-1.653436668	5.843998856	4.926958227
H	-0.620801491	-5.447390694	-5.736165414
H	2.219919871	-2.987384897	4.731008745
H	0.712260457	-5.555549169	6.334070983
H	2.151946422	-3.090203006	8.110080957
H	-0.083193303	0.817913155	-6.908619537
H	-4.81729742	9.658072797	1.817266475
H	-1.458088119	9.814438185	2.233614716
H	-3.502284246	10.17773426	4.860481441
H	-8.269103301	-8.398396473	-5.829733314
H	-0.641777451	7.973880836	-1.098730238
H	3.149483715	4.265043854	1.296210398
H	1.902408086	6.98264389	2.891844123
H	3.835293675	7.360224399	0.169580244
H	-3.627442698	2.888890481	-9.220219472
H	-3.993877603	3.375207723	-5.910842249
H	-5.872142548	1.065924592	-7.499567135
H	2.358875213	6.004362906	-4.166564556
H	-0.765426012	4.839017932	-4.647562218
H	1.539592007	2.933716675	-3.036119044
H	-7.392688004	9.119438487	-5.538692812
H	3.298074771	0.483170847	2.457210892

99
N(Cl-1)P3FeNH3+ S=4
C	-9.481434426	-3.683883148	-1.597948639
C	-7.292959597	-2.129294275	-1.83110305
C	-5.3646188	-2.985107777	-3.524977967
C	-5.75972274	-5.186096372	-4.981123447
C	-7.955034597	-6.64191304	-4.748035177
C	-9.802130399	-5.900223878	-3.016010469
N	-7.052437145	0.236465211	-0.494000868
C	-7.045543424	2.554926741	-1.93177821
C	-5.316852192	4.55274143	-1.354691753
C	-5.503468317	6.884109789	-2.637313131
C	-7.282766415	7.282362013	-4.553191185
C	-8.905701013	5.312171341	-5.22281753
C	-8.796130912	2.999811736	-3.931321998
P	-2.558307461	4.063402517	0.751532745
C	-3.236577413	6.207653974	3.592998659
C	-5.672823684	5.483304939	4.966241854
P	-2.16279534	-1.547670586	-3.584861499
Fe	-1.29226465	-0.04823526	0.368851865
N	2.667658353	-0.322067915	0.933910214
C	0.049204689	6.010674591	-0.781301601
C	2.295267031	6.249904471	1.044226757
C	0.861947553	4.93190742	-3.340741008
C	-1.928764096	-0.083454086	-6.884478286
C	-2.035044184	-1.962781057	-9.095726204
C	0.029179261	-4.357693347	-4.081394599
C	2.685726025	-3.429786793	-4.811722727
C	-3.924071119	1.96068724	-7.299936466
C	0.082947639	-6.126339058	-1.793259394
P	-3.242974136	-2.462103393	3.36121997
C	-1.415068503	-1.905376846	6.407919591
C	-0.825275528	0.892583794	6.835400209
C	-6.398374584	-1.070363559	4.008931161
C	-7.76332944	0.328232201	2.137977566
C	-9.900267657	1.729097523	2.989949256
C	-10.72148594	1.663338833	5.50965906
C	-9.449263728	0.176708291	7.279104125
C	-7.299133333	-1.1608153	6.518597071
C	-3.784314533	-6.022249163	3.67462538
C	-5.738724103	-6.973930362	1.775112354
C	-4.517488589	-6.964602674	6.323010416
C	-3.306720268	9.053914123	3.017263357
C	0.99969914	-3.524737972	6.425675457
H	3.312619993	-2.119174791	0.575209959
H	-5.866431795	6.627881823	6.700386835
H	-5.73177369	3.482908884	5.515760986
H	-7.332315034	5.875415553	3.767335344
Cl	-11.75472394	3.567362635	0.980072444
H	-6.261072752	-2.244170727	7.939620101
H	-11.54065766	-6.991438675	-2.759228812
H	-12.39729319	2.759570853	6.029390439
Cl	-11.03858955	0.777352073	-4.875909165
H	-2.615303491	-2.55458281	7.987554894
H	-4.178838327	8.405441372	-2.193006391
H	-10.31349785	5.53870982	-6.722742295
H	-1.910719102	-6.808258072	3.171829727
Cl	-12.01625637	-2.927295386	0.371338744
H	-10.1095775	0.086171512	9.23948523
H	-5.843944054	-9.057763496	1.838937854
H	-5.296656689	-6.415903684	-0.174238419
H	-7.628450237	-6.230440292	2.245841244
H	-6.418777957	-6.294921527	6.85774433
H	-3.181695987	-6.435668329	7.831877366
H	-4.601568174	-9.052702809	6.294730664
H	-4.285203453	-5.831350919	-6.275975133
H	-3.91950932	-2.844228694	-9.242208325
H	-0.607548842	-3.477358758	-9.010115941
H	-1.713722711	-0.925270386	-10.88060088
H	3.479911778	-2.109907574	-3.406303166
H	2.716910285	-2.445934896	-6.647578438
H	3.990729319	-5.053341221	-4.957329906
H	0.262131471	1.141173487	8.602743899
H	-2.56286359	2.026228612	6.98836976
H	0.300485353	1.688634707	5.267449082
H	1.406073407	-7.707716689	-2.123300064
H	-1.795812414	-6.935555694	-1.417538375
H	0.675125448	-5.135495175	-0.05368334
H	-1.615723403	5.815985556	4.856860726
H	-0.707511575	-5.44438603	-5.704686356
H	2.213698893	-3.128301775	4.778531578
H	0.607480812	-5.569695659	6.421427353
H	2.122375987	-3.108748779	8.138041345
H	-0.038694032	0.814141262	-6.849542919
H	-4.933931317	9.534488487	1.801680014
H	-1.577874079	9.798008906	2.130059614
H	-3.559856643	10.09609998	4.809532535
H	-8.209867946	-8.353723348	-5.884399311
H	-0.702282703	7.928672918	-1.11023867
H	3.079677232	4.387857156	1.55253852
H	1.803252266	7.210151798	2.825306866
H	3.829632056	7.349381151	0.150282361
H	-3.581291806	2.929649984	-9.118748737
H	-3.922835238	3.395520389	-5.800805386
H	-5.825927405	1.114243	-7.39057907
H	2.458348507	6.029433902	-4.120846412
H	-0.693652323	4.997923113	-4.722860246
H	1.455812888	2.936239459	-3.178260465
H	-7.385529722	9.102635043	-5.534735726
H	3.696856118	0.85783362	-0.215037606
H	3.207031545	0.089960413	2.753606877

97
N(Cl-1)P3FeNH S=5
C	-6.330004292	-1.0681488	3.949994382
C	-7.744842249	0.293563286	2.08744251
C	-9.883358387	1.682302235	2.953161957
C	-10.69190984	1.624881016	5.474897548
C	-9.373064301	0.173429616	7.241901087
C	-7.204244514	-1.128236422	6.471026995
N	-7.107664391	0.195435477	-0.5638168
C	-6.997808942	2.529062059	-1.957382109
C	-5.244651426	4.492946716	-1.316906679
C	-5.363192056	6.827964136	-2.602914446
C	-7.10290984	7.282144695	-4.54315296
C	-8.767730218	5.357485084	-5.246051713
C	-8.713806883	3.035092923	-3.972614404
P	-2.558490764	3.993348479	0.912571427
C	0.119982492	5.855788858	-0.599957812
C	0.91799872	4.677295169	-3.121513879
P	-3.144585545	-2.431085428	3.287955287
C	-3.732774143	-5.999578119	3.630829087
C	-4.335942599	-6.980563301	6.294456654
Fe	-1.097934663	-0.116346659	0.228896857
N	2.068475329	-0.207932236	1.232133565
P	-2.271949701	-1.626426812	-3.708188806
C	-1.990811364	-0.136952232	-6.982145002
C	-3.97160907	1.914719652	-7.418072696
C	-5.476326181	-3.036638719	-3.632104652
C	-5.874907217	-5.27726243	-5.026817025
C	-8.053230436	-6.744247379	-4.726503638
C	-9.887385394	-5.960908653	-2.995856539
C	-9.557044258	-3.712361321	-1.631230496
C	-7.374113886	-2.157122382	-1.905010239
C	-0.028833441	-4.392466198	-4.140622396
C	0.014639708	-6.135672416	-1.833468987
C	2.625889736	-3.321594302	-4.650272085
C	-3.296481732	6.242719732	3.66917541
C	-3.251997579	9.078954884	3.062966384
C	-5.785867101	5.579503338	4.972309765
C	2.349547525	5.90372554	1.261101177
C	-1.348582269	-1.902804929	6.354812617
C	1.168077518	-3.349033126	6.211851056
C	-0.86279604	0.899655149	6.867827909
C	-5.768052653	-6.91577971	1.802541729
C	-2.039842199	-2.010602466	-9.196554431
H	3.888565055	-0.355986609	0.560063804
H	-6.034084518	6.76286874	6.676092516
H	-5.863876885	3.592324027	5.568705443
H	-7.404959886	5.946104539	3.708689583
Cl	-11.76195592	3.504875061	0.933256369
H	-6.112542168	-2.160663729	7.891282796
H	-11.61972569	-7.049795308	-2.691516146
H	-12.37609802	2.705554921	5.999392926
Cl	-10.98610051	0.84913521	-4.96785379
H	-2.510450146	-2.68527249	7.906222971
H	-4.000814787	8.306912942	-2.12822469
H	-10.15155588	5.622154457	-6.761897421
H	-1.889421888	-6.788877041	3.035300793
Cl	-12.09086276	-2.915611209	0.333332572
H	-10.00841668	0.090646383	9.212031289
H	-5.898271791	-9.00121722	1.836042794
H	-5.381085873	-6.335085766	-0.152094608
H	-7.634051385	-6.153065455	2.339448829
H	-6.176764511	-6.260925354	6.966792867
H	-2.882603363	-6.515231469	7.712743361
H	-4.489511194	-9.066905991	6.234809338
H	-4.399288109	-5.936209933	-6.316893373
H	-3.898648634	-2.94872677	-9.344578569
H	-0.56815939	-3.481841189	-9.092071474
H	-1.740632411	-0.96664972	-10.98339254
H	3.179322491	-2.085469636	-3.059326771
H	2.745312869	-2.229372281	-6.422134111
H	4.000478416	-4.889246852	-4.779996115
H	0.137940559	1.114420634	8.692566361
H	-2.633059357	1.992723767	6.977061639
H	0.34611657	1.673424301	5.354569236
H	1.344424871	-7.713177998	-2.166274326
H	-1.859016195	-6.951091132	-1.440927516
H	0.659688276	-5.069241377	-0.156486331
H	-1.726266713	5.808865068	4.981550525
H	-0.663909924	-5.483601626	-5.807003688
H	2.256646698	-2.595510499	4.583011063
H	0.920564968	-5.409974117	5.988453301
H	2.26029009	-3.026934975	7.966110282
H	-0.105452388	0.763727148	-6.886693045
H	-4.812034532	9.600118675	1.775802104
H	-1.459289984	9.731794792	2.231305471
H	-3.533073554	10.15895983	4.831734927
H	-8.310146263	-8.490342988	-5.810325826
H	-0.536549941	7.806917863	-0.956596377
H	2.864762458	3.929402037	1.743268579
H	1.920821578	6.938240995	3.020861396
H	3.994973644	6.83566477	0.37067545
H	-3.603677502	2.887817117	-9.231695779
H	-3.96795245	3.347054583	-5.915405938
H	-5.879956565	1.082928348	-7.524982062
H	2.494980848	5.767283534	-3.955559626
H	-0.647588359	4.65382666	-4.496796088
H	1.578246355	2.716573914	-2.803172504
H	-7.142936129	9.109462623	-5.518004091

97
N(Cl-1)P3FeNH+ S=6
C	-6.392146047	-1.117353489	4.043169219
C	-7.680413926	0.329237536	2.148896404
C	-9.797850169	1.777228847	2.978937821
C	-10.65187788	1.723435903	5.487798708
C	-9.439686596	0.211981919	7.278992632
C	-7.315488912	-1.177350404	6.545933849
N	-6.939679076	0.223881524	-0.483537454
C	-6.948793225	2.545606611	-1.933053775
C	-5.267284676	4.585945808	-1.345471779
C	-5.464634445	6.905675344	-2.648808335
C	-7.235273817	7.270061786	-4.577164251
C	-8.828413104	5.272749764	-5.240562058
C	-8.696517779	2.965101247	-3.943814978
P	-2.563640268	4.232383717	0.83782142
C	0.119634782	5.990312792	-0.72803778
C	0.855607522	4.775562818	-3.251474124
P	-3.314581529	-2.672261726	3.473654895
C	-3.865162686	-6.209628738	3.727528263
C	-4.493519303	-7.13547738	6.406043093
Fe	-1.290711295	-0.092356585	0.35646282
N	1.973372972	-0.270034306	0.856340736
P	-2.168987972	-1.589486446	-3.824480662
C	-1.947746395	-0.092645713	-7.078398202
C	-3.989769338	1.904394188	-7.494105827
C	-5.347017891	-3.022790806	-3.571455782
C	-5.776065091	-5.234853196	-5.00159863
C	-7.978100594	-6.669083522	-4.723812668
C	-9.786209456	-5.897230552	-2.963067901
C	-9.419946517	-3.686279321	-1.548209158
C	-7.220790956	-2.148769792	-1.820093505
C	0.072202656	-4.343397569	-4.152843255
C	0.032735726	-6.037784602	-1.807352972
C	2.738126241	-3.306682473	-4.663596544
C	-3.228262618	6.32974351	3.677233202
C	-3.216831665	9.169066475	3.074951027
C	-5.684753525	5.626415789	5.02340418
C	2.375839285	6.057772235	1.099658094
C	-1.390932921	-2.034579311	6.409943487
C	1.090069623	-3.538379905	6.236357024
C	-0.870054479	0.78813674	6.773033577
C	-5.88005861	-7.126486063	1.876526397
C	-1.969364862	-1.999989764	-9.263531995
H	3.881091188	-0.37240266	1.163113207
H	-5.884102624	6.780169183	6.750113089
H	-5.751381489	3.628895897	5.586765555
H	-7.331835043	6.019270955	3.807414545
Cl	-11.61695157	3.632242602	0.952565591
H	-6.312796446	-2.288841963	7.971981661
H	-11.53364299	-6.96711412	-2.678057516
H	-12.31278653	2.853369299	5.98356458
Cl	-10.9165019	0.723946523	-4.892803317
H	-2.502331883	-2.733184607	8.035880861
H	-4.157306788	8.440830274	-2.195251386
H	-10.23354732	5.475182896	-6.746637882
H	-2.007089465	-6.980003942	3.155141555
Cl	-11.92816679	-2.901273857	0.442726928
H	-10.13080102	0.139013924	9.229165435
H	-6.022464592	-9.206840211	1.96524337
H	-5.452381461	-6.605756909	-0.086900946
H	-7.746801895	-6.340669907	2.370978909
H	-6.355753701	-6.435866751	7.033537994
H	-3.068087541	-6.627740094	7.837191275
H	-4.609718563	-9.221597082	6.377370278
H	-4.319991421	-5.890569267	-6.314191064
H	-3.811137306	-2.970418936	-9.404021795
H	-0.465997016	-3.436722088	-9.150702117
H	-1.691257647	-0.965049122	-11.05662509
H	3.328501251	-2.07833403	-3.08182774
H	2.866907297	-2.226218328	-6.441214675
H	4.082985749	-4.897229056	-4.800562005
H	0.214374312	1.075171022	8.535403508
H	-2.626218549	1.896275925	6.923340504
H	0.283235932	1.515811693	5.191550121
H	1.322466253	-7.655238995	-2.084917836
H	-1.868381677	-6.797000974	-1.434589374
H	0.692270934	-4.97192615	-0.136249254
H	-1.613215737	5.890648636	4.93239119
H	-0.555023904	-5.4603939	-5.804301379
H	2.16030657	-2.940478115	4.544179081
H	0.796670744	-5.601358021	6.153422613
H	2.258077221	-3.138889911	7.921242514
H	-0.080610048	0.846412115	-6.998593178
H	-4.813877015	9.686458373	1.834075589
H	-1.449017433	9.839055648	2.206691788
H	-3.459279748	10.22973007	4.857227333
H	-8.271866081	-8.382269551	-5.848226174
H	-0.538016369	7.939442467	-1.088134544
H	2.955680962	4.108209813	1.570052502
H	1.973790601	7.084322494	2.868470101
H	3.987819141	7.013125172	0.179395481
H	-3.654671762	2.883081463	-9.308399762
H	-4.015919368	3.338669868	-5.993236198
H	-5.874453683	1.020070388	-7.595003974
H	2.38946232	5.876950011	-4.14224945
H	-0.74597695	4.721004535	-4.581219603
H	1.559381219	2.833602764	-2.936575831
H	-7.358442387	9.082666307	-5.569962111

96
N(Cl-1)P3FeN S=2
C	-6.471746981	-1.041089811	3.959537499
C	-7.905790224	0.315773237	2.109123338
C	-10.0321592	1.701981843	2.99336588
C	-10.79770427	1.663941655	5.532623012
C	-9.458449687	0.217018039	7.289187704
C	-7.312586293	-1.108502012	6.493841659
N	-7.248250567	0.233141182	-0.529442681
C	-7.168914195	2.554915402	-1.944411029
C	-5.368169595	4.489439384	-1.365036114
C	-5.498027796	6.836723017	-2.63207292
C	-7.261425737	7.291066092	-4.550832807
C	-8.93697787	5.368643916	-5.239106969
C	-8.895375549	3.0537483	-3.94518314
P	-2.513103322	3.83850621	0.591501288
C	0.10681299	5.830113149	-0.874569034
C	0.849452684	4.976045753	-3.529611576
P	-3.243091299	-2.266605555	3.269284793
C	-3.726298051	-5.862450142	3.512360266
C	-4.263532073	-6.887807984	6.178181805
Fe	-1.244662449	-0.08756424	0.384923985
N	1.663270803	-0.256347019	0.800875384
P	-2.197190245	-1.618191386	-3.326407435
C	-1.886608086	-0.082567804	-6.612866059
C	-3.928648036	1.893395982	-7.112490752
C	-5.436891376	-2.994938133	-3.477285059
C	-5.773772854	-5.221579759	-4.914671228
C	-7.967036248	-6.68862329	-4.729462949
C	-9.877307484	-5.937317312	-3.068153682
C	-9.610198475	-3.69580921	-1.675542684
C	-7.431217631	-2.130241028	-1.864441598
C	0.03450073	-4.386753556	-3.901301809
C	0.020172827	-6.326827663	-1.76562215
C	2.71701422	-3.352765335	-4.318500427
C	-3.116708305	5.928885354	3.517874487
C	-2.9452081	8.795838005	3.072252498
C	-5.641783042	5.360253532	4.796368703
C	2.413119802	5.773893796	0.890905717
C	-1.399754163	-1.827607056	6.328180707
C	1.139599345	-3.221436928	6.101749942
C	-0.959087036	0.945375183	6.990323737
C	-5.78256197	-6.824785617	1.734553162
C	-1.833996221	-1.928905826	-8.855736654
H	-5.848307432	6.542483209	6.506364874
H	-5.812009572	3.378818989	5.381278625
H	-7.232467574	5.809830718	3.522878482
Cl	-11.94347924	3.504105942	0.987459384
H	-6.213020796	-2.150600937	7.901154726
H	-11.61035642	-7.042629466	-2.8366679
H	-12.46892515	2.754835199	6.076903823
Cl	-11.18486569	0.870691316	-4.898731388
H	-2.525908106	-2.707505118	7.849183477
H	-4.125884422	8.313245414	-2.174719512
H	-10.32572627	5.633460688	-6.750275605
H	-1.883382323	-6.608270245	2.877013553
Cl	-12.18457239	-2.938626184	0.254827679
H	-10.06446596	0.151282026	9.26928999
H	-5.871828853	-8.911436332	1.804223585
H	-5.442772203	-6.27316322	-0.233487002
H	-7.650108388	-6.090131906	2.302128627
H	-6.090324658	-6.188282391	6.906023054
H	-2.779734231	-6.45953935	7.574870832
H	-4.417858448	-8.971087427	6.07036915
H	-4.242123366	-5.879935778	-6.135447538
H	-3.637622652	-2.965530214	-9.031078673
H	-0.278162018	-3.31140112	-8.793284985
H	-1.600458196	-0.829226945	-10.6190968
H	3.352625495	-2.303920087	-2.626023907
H	2.858634076	-2.082716305	-5.966721451
H	4.034712695	-4.943192864	-4.633961859
H	0.113886235	1.083202358	8.779949187
H	-2.746017737	1.987052699	7.226747373
H	0.158092599	1.852545772	5.483072503
H	1.358066804	-7.872034046	-2.200871432
H	-1.862262744	-7.171518237	-1.489996144
H	0.62281027	-5.424517449	0.013358474
H	-1.573854631	5.367086782	4.807383916
H	-0.605116764	-5.31894034	-5.655538359
H	2.253129918	-2.410959845	4.528377191
H	0.928193793	-5.269881159	5.768440046
H	2.229321259	-2.975961503	7.868551281
H	-0.033922474	0.873792357	-6.493643237
H	-4.449273255	9.460740035	1.785246955
H	-1.107353058	9.43558589	2.337876576
H	-3.239160669	9.772493824	4.897659913
H	-8.17037078	-8.424603195	-5.841317335
H	-0.613110306	7.784702242	-0.984086223
H	3.11011694	3.814170316	1.093476799
H	2.002898053	6.518874861	2.794544014
H	3.946173356	6.937065585	0.076966656
H	-3.564926778	2.849417882	-8.936093478
H	-4.000100471	3.347685751	-5.637756036
H	-5.806648419	0.996312751	-7.237069057
H	2.416986182	6.158575897	-4.244903153
H	-0.735732745	5.132615233	-4.871628936
H	1.493095295	2.99502695	-3.476474367
H	-7.30977627	9.11748829	-5.527484847

99
N(Cl-1)P3FeNNH2 S=1
C	2.497394028	1.569117088	3.563980025
C	4.352810295	0.643419623	1.837325918
C	6.807708162	1.676519673	1.922350366
C	7.425918839	3.691682048	3.525869918
C	5.59177144	4.670206806	5.160800498
C	3.182676755	3.570242577	5.213932038
P	3.408544381	-1.392777294	-0.885788338
C	6.057704205	-1.1281117	-3.338480895
C	8.792920268	-1.987096163	-2.822530858
N	0.035154575	0.487023999	3.654883411
C	-2.141392302	2.068074707	3.587170744
C	-3.971956779	1.966088077	5.546261165
C	-6.142207089	3.484613417	5.5155928
C	-6.465728203	5.242822171	3.565104412
C	-4.657012739	5.413001458	1.63727762
C	-2.535235794	3.800016268	1.555484603
P	-0.660126692	3.483823512	-1.411205903
C	2.022759074	5.871258156	-0.890926504
C	1.431688644	7.954033042	1.043089142
Fe	-0.077928526	-0.37992377	-2.742325212
N	0.332143935	-1.23285922	-5.667987874
N	1.281634941	-2.390972212	-7.735830145
P	-3.049362245	-2.279306405	-0.630337049
C	-6.363792596	-1.124285005	0.414779769
C	-7.446662362	-2.584480168	2.675427017
C	-2.51090935	5.147700916	-4.04226404
C	-4.837706462	3.618723501	-4.818756288
C	3.994489874	-4.743424246	0.34997917
C	5.926101788	-4.943587817	2.501094112
C	-1.934894368	-3.587329481	2.479951856
C	-0.278090208	-2.154748886	4.048738242
C	0.955849935	-3.402062621	6.079783765
C	0.596023402	-5.981291239	6.55965893
C	-1.148600111	-7.33813917	5.103966984
C	-2.426109779	-6.128357286	3.12516294
C	-3.938504847	-5.292548424	-2.431816752
C	-1.65349147	-7.041138472	-2.740401471
C	4.589710142	-6.604322607	-1.801793398
C	-3.168072951	7.985071794	-3.909166849
C	-4.930713113	-4.679175447	-5.097390737
C	6.036414551	1.459760526	-4.625550688
C	3.041574684	7.001537371	-3.367484412
C	-8.367911411	-0.996186139	-1.677742325
H	2.131972017	-5.255309481	1.12314361
H	-1.080626662	4.899103664	-5.550702022
Cl	1.077234603	4.717826015	7.491857053
H	-5.449114124	-6.243621131	-1.332765261
Cl	2.899605229	-1.747435425	8.185987477
H	1.608457406	-6.857364496	8.13662405
H	8.250476271	0.942056824	0.650468302
H	-1.520787342	-9.332525896	5.524958283
H	9.334685853	4.497555758	3.505485442
H	6.007106788	6.229200631	6.456729327
H	5.237001814	-2.465622063	-4.727764085
Cl	-3.568175217	-0.000880612	8.17285199
H	3.527224852	4.671102537	-0.092428395
H	-5.977908629	0.826700382	1.018825058
H	-4.941888953	6.786662282	0.128221698
H	-7.505310013	3.313666901	7.06302906
H	-5.144486492	-6.452923419	-6.183790512
H	-3.557983924	-3.454321107	-6.083287318
H	-6.76466209	-3.712166679	-5.107812577
H	-8.127326598	6.482017642	3.551396339
H	-2.195977041	-8.781368372	-3.763727857
H	-0.768014936	-7.598843898	-0.943099953
H	-0.211003041	-6.03455695	-3.855723504
H	-3.213350789	8.776349259	-5.843959172
H	-1.825959215	9.126834875	-2.806982192
H	-5.070590641	8.298936408	-3.111383057
H	7.232516707	1.434767008	-6.33961544
H	6.762012694	2.957687851	-3.363875035
H	4.090421821	1.947109558	-5.177770238
H	-3.799300061	-7.210947373	2.0227912
H	4.940904406	7.805183094	-3.029336817
H	1.839623825	8.545097803	-4.086954174
H	3.236097423	5.584855042	-4.880145931
H	-5.659478438	4.38230892	-6.584351981
H	-6.309616037	3.712752494	-3.339837718
H	-4.326161377	1.620914481	-5.121261758
H	4.183454928	-8.55953909	-1.184510576
H	6.595616639	-6.535549804	-2.361583191
H	3.45326853	-6.24342649	-3.509348042
H	3.156812073	9.079115511	1.408059509
H	0.782446775	7.185984091	2.863052256
H	-0.042836312	9.270376583	0.370830408
H	5.922207062	-6.889077879	3.268927635
H	5.49882715	-3.647364191	4.069733099
H	7.86910497	-4.526049048	1.869568425
H	-9.979706074	0.150134962	-0.998058858
H	-9.122371342	-2.888316005	-2.134882195
H	-7.677705949	-0.122552519	-3.43139495
H	9.698227587	-2.484266101	-4.640912272
H	8.946124145	-3.650289487	-1.58552558
H	9.965431083	-0.474190869	-1.990070592
H	-9.297274945	-1.767600693	3.208206955
H	-6.221044573	-2.511633115	4.353571854
H	-7.775552188	-4.596186234	2.206568956
H	1.079645894	-1.362964974	-9.369806413
H	0.65434791	-4.21552925	-7.971174748

99
N(Cl-1)P3FeNNH2+ S=4
C	7.267083578	18.79397647	32.55610546
C	8.498255272	20.91326275	31.4365769
C	7.449559312	21.83966509	29.12070996
C	5.427083697	20.54314477	27.95808619
C	4.308054021	18.42310449	29.07239911
C	5.206715174	17.58433631	31.40669655
N	10.73623337	22.03604731	32.53805857
Fe	9.652452751	27.58376357	30.91174326
N	8.675141197	30.56233478	29.96475803
N	8.608872281	32.91472068	29.41888607
P	8.334126888	24.94142566	27.76527932
C	5.294766963	26.25541649	26.39983503
C	5.887917981	28.57877052	24.76441312
C	10.75508338	22.50085947	35.22786074
C	9.099167395	24.31803524	36.35520899
C	8.968131895	24.51966146	39.01251731
C	10.48080475	23.04411416	40.60208502
C	12.20475088	21.3592419	39.52786831
C	12.34062975	21.09817246	36.89472013
P	7.319689774	26.68797858	34.47322317
C	7.462681571	29.65559505	36.47648216
C	5.618357997	31.63626048	35.4216994
C	13.12384753	21.77559203	31.24652714
C	14.89426392	23.82183473	31.14690456
C	17.29791052	23.46773596	30.0440566
C	18.00033307	21.1665144	28.9512053
C	16.26807781	19.17514557	28.95271142
C	13.89073997	19.46574954	30.08742015
P	14.00698837	27.0739627	32.05554535
C	16.02170288	27.89812329	34.92925755
C	15.49792181	26.16018941	37.17339615
C	15.56166606	29.17235051	29.60451764
C	14.51033582	28.71692651	26.94985494
C	15.20404861	31.92971605	30.44743943
C	3.861233946	25.78267882	34.97481129
C	3.316518498	23.06692505	34.15193383
C	2.858118181	26.17547729	37.67362367
C	10.06495729	24.15658649	24.69868278
C	12.36828022	22.47176336	25.13401521
C	8.407886678	22.95614174	22.63662496
C	3.345021237	26.87973854	28.43936353
C	18.87804849	27.98638295	34.42386353
C	10.15470038	30.69481214	36.65453594
H	10.70815959	26.04153917	24.05245124
H	6.834572509	29.13666303	38.39826939
H	15.34967469	29.82394886	35.39634872
H	2.866211878	27.09833072	33.68888478
H	17.60566754	28.74962066	29.58748176
H	4.505331981	24.76785242	25.16615567
H	4.306823809	21.7112204	35.38895611
H	3.888540488	22.69586409	32.19313631
H	1.269279911	22.68305175	34.30504511
H	5.736902407	33.37859553	36.56671281
H	3.634102093	31.00237452	35.46076571
H	6.093667583	32.1280069	33.45751805
H	16.15262121	24.22291021	36.77142495
H	13.48439972	26.08844407	37.67398839
H	16.54635321	26.84197236	38.84507246
H	4.647382694	21.25316779	26.18214614
H	11.77691878	20.5790061	25.77531078
H	13.68389055	23.25015667	26.53820267
H	13.414803	22.2289789	23.34352048
H	4.108665237	29.35927844	23.99871499
H	7.129126011	28.15643563	23.14723463
H	6.80137002	30.05629447	25.91024667
Cl	12.01903427	16.75328956	30.06834903
H	7.707767712	25.91551712	39.86774689
Cl	14.51354268	18.85961799	35.82884845
H	12.45607501	29.09240375	26.88228589
H	14.83663861	26.7588452	26.328804
H	15.4493294	29.98256492	25.58040064
H	2.72771385	17.45521511	28.14943986
H	4.07400388	28.35576205	29.71960008
H	2.848293495	25.19854746	29.56086119
H	1.592863386	27.58601612	27.54966913
H	0.819364465	25.71756075	37.69726036
H	3.046557892	28.12468256	38.37693249
H	3.782944482	24.88338272	39.02517659
H	10.88697871	31.19029834	34.76413895
H	11.44918735	29.30953139	37.51614334
H	10.18529316	32.41796459	37.83376095
Cl	8.264171116	17.41881898	35.3790256
H	4.36912808	15.95018997	32.35871034
H	15.83253751	33.23220412	28.94129936
H	16.27386415	32.40076997	32.17021393
H	13.18730643	32.29175356	30.83988075
H	19.84314108	28.63263905	36.16057287
H	19.44155349	29.28888047	32.90028884
H	19.62740805	26.08862737	33.9907194
H	16.73855537	17.34236255	28.115404
H	13.4463293	20.19165571	40.7012843
H	18.62463622	25.04999798	29.96543077
H	9.572685521	22.66554344	20.92678185
H	6.771440538	24.1081169	22.0612865
H	7.725977113	21.07346996	23.22264982
H	19.86692895	20.93130586	28.08787447
H	10.34454227	23.23313969	42.66062039
H	6.98733608	33.75401986	28.73897394
H	10.16225929	34.08791935	29.60623918

100
N(Cl-1)P3FeNNH3+ S=5
C	-9.460707909	-3.62232154	-1.647030496
C	-7.241277477	-2.104852557	-1.836095706
C	-5.269986984	-3.014921986	-3.448462956
C	-5.659421746	-5.232415449	-4.882543994
C	-7.897910066	-6.631302227	-4.723548106
C	-9.789121524	-5.837430168	-3.06319882
N	-7.048875011	0.287519942	-0.528229477
Fe	-1.043325357	0.068054707	0.426821104
N	2.258322886	-0.684821633	0.90461379
N	4.240031439	0.101064443	2.502868565
P	-2.050228133	-1.613000308	-3.539910583
C	0.143757136	-4.409022088	-3.982595938
C	2.826737389	-3.422210881	-4.505027735
C	-1.879228705	-0.186115348	-6.860030899
C	-1.85407834	-2.087004094	-9.051374332
C	-3.995081358	1.732865637	-7.29231898
C	0.108368235	-6.22748287	-1.736189665
P	-2.638685072	4.224310807	0.64137305
C	-3.059024415	6.222493993	3.610302882
C	-5.545382443	5.603353571	4.949479983
C	-5.486217007	4.668965256	-1.316186693
C	-7.105657502	2.599237039	-1.96082519
C	-8.825022935	3.009048718	-3.996901164
C	-9.003445208	5.342526011	-5.240089627
C	-7.518315108	7.387137879	-4.471392499
C	-5.771412586	7.032632815	-2.521087415
C	-0.12896247	6.132104613	-1.065191379
C	2.36683096	5.805117741	0.384940993
C	0.229558262	5.388130772	-3.831786343
P	-3.316747155	-2.608254812	3.277140385
C	-1.434920076	-2.08951365	6.289067155
C	-0.851714686	0.716638952	6.669487923
C	-6.385605705	-1.054574897	3.965057389
C	-7.729845382	0.383703222	2.107736279
C	-9.8350362	1.826590384	2.979920479
C	-10.62644406	1.786106781	5.508050903
C	-9.361159026	0.283766945	7.271324123
C	-7.25623466	-1.109375065	6.487866345
C	-3.952222369	-6.149061125	3.621686592
C	-5.929773525	-7.090188204	1.744381628
C	-4.673759492	-7.036742969	6.290981448
C	-2.825941814	9.090680635	3.237250156
C	0.981519975	-3.703207488	6.124521142
H	-5.674176727	6.687746457	6.727001738
H	-5.716791941	3.588297021	5.420928859
H	-7.176790573	6.133450098	3.762106472
Cl	-11.7019061	3.666577036	0.978424603
H	-6.228928511	-2.218918316	7.897072917
H	-11.55679214	-6.891455155	-2.85405338
H	-12.27836138	2.9121549	6.040932886
Cl	-10.95500696	0.723942744	-5.042556554
H	-2.560393718	-2.749887896	7.917459283
H	-4.532332388	8.60107716	-1.990990888
H	-10.37912237	5.53470549	-6.774318591
H	-2.095430383	-6.962523975	3.107439199
Cl	-12.01459719	-2.804155162	0.270663584
H	-9.999829768	0.21542122	9.239723335
H	-6.07064127	-9.170531013	1.847651382
H	-5.467204473	-6.585270388	-0.214289274
H	-7.806759126	-6.306237207	2.201341973
H	-6.538741552	-6.292047253	6.855410519
H	-3.288242526	-6.544903948	7.767029523
H	-4.834185902	-9.120506183	6.28233973
H	-4.143067701	-5.933658802	-6.097303416
H	-3.661988781	-3.121536555	-9.180030666
H	-0.300789599	-3.471602653	-8.964019851
H	-1.633566198	-1.03889395	-10.84574111
H	3.482922112	-2.306301142	-2.863611615
H	2.939391523	-2.242023998	-6.220269786
H	4.116541616	-5.042462068	-4.774349614
H	0.376977687	0.996985493	8.338078305
H	-2.586265959	1.830768568	6.958464844
H	0.1112992	1.49513431	4.980726605
H	1.356012672	-7.855311859	-2.130275043
H	-1.802241263	-6.967949379	-1.372916272
H	0.807406278	-5.268089699	-0.024866906
H	-1.473372224	5.579777348	4.815453047
H	-0.530797615	-5.429638607	-5.675577015
H	1.853263868	-3.49245578	4.22987983
H	0.608958578	-5.734481668	6.40116004
H	2.331869137	-3.133065775	7.617623996
H	-0.045929794	0.821377023	-6.826654556
H	-4.335434263	9.834576997	2.003011436
H	-0.982714281	9.694372546	2.480806012
H	-3.049216736	10.02686419	5.091173538
H	-8.147731861	-8.348811949	-5.852587661
H	-0.719779677	8.129902295	-0.976508421
H	3.010114523	3.844861359	0.055565507
H	2.175677603	6.157897485	2.435392114
H	3.815341947	7.113628367	-0.35266825
H	-3.706561751	2.717144611	-9.111856906
H	-4.084792327	3.167434224	-5.796077291
H	-5.845325444	0.773771042	-7.383250712
H	1.817291042	6.464736097	-4.655884572
H	-1.461370573	5.779714153	-4.978424918
H	0.678024288	3.357472643	-3.984942977
H	-7.704339749	9.225461572	-5.40546901
H	4.046436556	-0.550433759	4.369237684
H	5.978961207	-0.585104565	1.895308385
H	4.469355375	2.0702649	2.652933607

98
N(Cl-1)P3FeNNH2 S=4
C	7.188724194	18.73953346	32.53543752
C	8.480350116	20.82780934	31.43428088
C	7.501368044	21.76892319	29.08819533
C	5.431071019	20.54171992	27.92954755
C	4.222935087	18.4747885	29.05060301
C	5.093297591	17.59417423	31.38296348
N	10.69327422	21.91206805	32.58493323
C	13.07294776	21.78700598	31.2746576
C	14.72867667	23.92439962	31.12618938
C	17.14469909	23.62891637	30.02928273
C	17.9532581	21.33399516	28.9913601
C	16.3138432	19.26660642	29.02128202
C	13.92449048	19.49670704	30.14423666
P	13.66749907	27.20279478	31.9148269
C	15.74553452	28.02199484	34.78091216
C	15.31719786	26.20870246	36.98540053
P	8.508353968	24.86722367	27.78394793
Fe	9.541359531	27.60966982	30.9809507
N	9.059154334	30.90979306	30.62251311
N	8.522999346	32.54784547	29.00583351
C	10.69752422	22.381425	35.26663225
C	9.043603778	24.20379941	36.39519181
C	8.929925412	24.39273423	39.05578637
C	10.47665491	22.94763419	40.64014221
C	12.20972653	21.2759371	39.55916973
C	12.30391804	20.99842137	36.92578156
P	7.404600838	26.70204003	34.51319088
C	7.448327211	29.56958228	36.69620629
C	5.693879012	31.60808088	35.59773683
C	15.35662699	29.2338781	29.46293936
C	14.25304394	28.83400071	26.8202802
C	15.21149791	32.02944634	30.23999475
C	3.900859613	25.81483818	34.97288377
C	3.351091038	23.12049689	34.0899527
C	2.81244728	26.15565974	37.6452192
C	10.16519592	24.01557323	24.68324938
C	12.45048142	22.30120424	25.08827438
C	5.508876713	26.28714688	26.40684969
C	6.206408644	28.61665764	24.81469495
C	8.464272326	22.85352016	22.63894554
C	3.600423393	26.98042504	28.46465563
C	18.59963325	28.2196413	34.28345688
C	10.10665977	30.62485259	37.10214781
H	10.83705403	25.88559897	24.02728765
H	6.683407646	28.96982478	38.54410901
H	15.01904442	29.91163405	35.30922479
H	2.933467231	27.15558186	33.69020003
H	17.36827448	28.66947926	29.4257401
H	4.63885814	24.85146524	25.16217779
H	4.286293825	21.73514055	35.33852688
H	3.997872484	22.77192179	32.15069306
H	1.29530333	22.74548452	34.15445283
H	5.658537354	33.26803899	36.86809011
H	3.728202895	30.95766171	35.35536812
H	6.408970278	32.22329634	33.73999621
H	16.04718583	24.30880582	36.52706257
H	13.31337195	26.029101	37.48772942
H	16.34158249	26.88222164	38.67782603
H	4.693943656	21.27277748	26.14293243
H	11.85051038	20.41872898	25.75282493
H	13.79396143	23.07399262	26.46997032
H	13.47028725	22.03708288	23.28321932
H	4.467070696	29.39664588	23.95429698
H	7.517905038	28.17119817	23.25789132
H	7.056023845	30.13189108	25.98419732
Cl	12.11933715	16.72709607	30.15046141
H	7.66548131	25.78279598	39.91467257
Cl	14.4695423	18.74493618	35.84949749
H	12.24096748	29.38855029	26.76758896
H	14.41309996	26.84602771	26.22367665
H	15.27930507	30.0052662	25.42624434
H	2.60440544	17.56955865	28.12800848
H	4.445045938	28.32288081	29.82258826
H	2.951015228	25.29801131	29.50492908
H	1.926451072	27.89074958	27.60717917
H	0.788877513	25.6250322	37.62227225
H	2.919585303	28.10620104	38.36377811
H	3.752047459	24.89107012	39.01475097
H	10.92534204	31.20267415	35.27519082
H	11.36429329	29.22485466	37.99472215
H	10.02383118	32.29827312	38.35346398
Cl	8.15615626	17.32391504	35.36025495
H	4.201698344	15.98813567	32.33378107
H	16.19326733	33.20234266	28.81555698
H	16.10513428	32.40875406	32.08337535
H	13.23231592	32.66651649	30.33506309
H	19.54944173	28.86439884	36.03227747
H	19.11285263	29.56379972	32.77805568
H	19.41067725	26.35545481	33.81286027
H	16.85534422	17.44082862	28.21234128
H	13.48405012	20.13155675	40.71996802
H	18.40063186	25.26318744	29.89979113
H	9.596513078	22.54706517	20.90763326
H	6.842405423	24.04555563	22.1019912
H	7.751163383	20.98352844	23.23105343
H	19.83179705	21.16890112	28.13513085
H	10.36177846	23.15247862	42.69960166
H	8.495354542	34.36874022	29.82129758

96
N(Cl-1)P3FeN+ S=1
C	-9.534382662	-3.643809616	-1.630939478
C	-7.306922784	-2.153327812	-1.848369478
C	-5.40215632	-3.066823315	-3.529898814
C	-5.808205553	-5.257450541	-4.988912898
C	-8.044201325	-6.655562531	-4.770624963
C	-9.882846272	-5.857997947	-3.057168704
N	-6.90590967	0.213206461	-0.477427969
C	-7.0381168	2.555580586	-1.936653703
C	-5.32169556	4.566345568	-1.39266202
C	-5.525717953	6.91025982	-2.63842618
C	-7.343698744	7.304502045	-4.520614196
C	-8.955051211	5.321185334	-5.172856951
C	-8.823862643	2.994095315	-3.898282027
P	-2.543656414	4.034557737	0.636488108
C	-3.131334785	6.050334273	3.571767586
C	-5.655842604	5.455486281	4.843774372
P	-2.208260261	-1.675756223	-3.539230282
Fe	-1.808140988	-0.066435212	0.298943336
N	1.013176667	-0.222645643	0.718078923
C	0.15815496	5.847343671	-0.831891459
C	2.448089184	5.728893748	0.951717104
C	0.853615751	4.956855584	-3.488600739
C	-1.883550509	-0.097252866	-6.763964781
C	-1.816314053	-1.952529292	-8.998153974
C	0.089304678	-4.378151522	-3.943894346
C	2.763132987	-3.302258625	-4.304722434
C	-3.930979958	1.882898553	-7.233750698
C	0.017995862	-6.294749562	-1.786987393
P	-3.307485607	-2.419743292	3.410296157
C	-1.352650849	-1.882953356	6.346630103
C	-0.975210179	0.905696603	6.989010377
C	-6.453762457	-1.06911634	4.046553719
C	-7.778895114	0.311190651	2.142631962
C	-9.938506265	1.695632363	2.945440536
C	-10.78784368	1.627222387	5.461775289
C	-9.539071073	0.160998997	7.262795789
C	-7.367297644	-1.16848003	6.545474646
C	-3.762588352	-5.988101812	3.592611266
C	-5.828142164	-6.910964688	1.802037172
C	-4.28046213	-7.001359737	6.266386662
C	-2.949083928	8.913556605	3.107076371
C	1.19822054	-3.240498595	6.045815938
H	-5.860649233	6.628017883	6.557389369
H	-5.811062819	3.468921131	5.420460207
H	-7.251289246	5.906845478	3.577867622
Cl	-11.7869022	3.545335987	0.942748463
H	-6.314856248	-2.227595939	7.976651174
H	-11.64390095	-6.913606525	-2.804809007
H	-12.47305798	2.722226085	5.952886766
Cl	-11.05351082	0.779619745	-4.884562221
H	-2.419168815	-2.781208217	7.901434405
H	-4.183016512	8.420806736	-2.201912671
H	-10.37965716	5.542045186	-6.657741386
H	-1.92149243	-6.725300985	2.940266466
Cl	-12.06971294	-2.889145594	0.332697624
H	-10.22637203	0.089966082	9.214493602
H	-5.94112889	-8.993989018	1.867287526
H	-5.465454586	-6.35686297	-0.162765891
H	-7.688925253	-6.156336571	2.364474472
H	-6.10273071	-6.305137386	7.005568157
H	-2.784303589	-6.571779634	7.648915971
H	-4.429601206	-9.082804257	6.163285094
H	-4.313003214	-5.940756614	-6.242207616
H	-3.624581652	-2.974151145	-9.198347782
H	-0.268732284	-3.342458769	-8.913549046
H	-1.548821429	-0.857391424	-10.75654603
H	3.364547777	-2.239076025	-2.611909542
H	2.928678665	-2.048196678	-5.961184553
H	4.107983046	-4.874969971	-4.577298421
H	0.096731301	1.066221279	8.774393393
H	-2.783727222	1.905529914	7.236143092
H	0.123155342	1.853294104	5.494650855
H	1.346599946	-7.852261841	-2.194824308
H	-1.873414018	-7.127158806	-1.540136248
H	0.605999266	-5.40546712	0.001776343
H	-1.582156198	5.475959574	4.849299932
H	-0.486653612	-5.340549358	-5.705423349
H	2.268967713	-2.432748387	4.44516877
H	1.008586522	-5.294543975	5.739183306
H	2.335595677	-2.967257424	7.775272509
H	-0.032125344	0.859746022	-6.622014223
H	-4.465708203	9.583069566	1.838735654
H	-1.115254003	9.538636436	2.351847322
H	-3.213042764	9.895257993	4.931346171
H	-8.32962367	-8.372990995	-5.890726114
H	-0.497816225	7.824881599	-0.951923084
H	3.096117849	3.758510323	1.184981118
H	2.056437774	6.519133753	2.839891772
H	4.023174027	6.825775833	0.132288388
H	-3.567447672	2.848280267	-9.049541297
H	-3.986057916	3.327648985	-5.747273224
H	-5.810032919	0.990122008	-7.363924483
H	2.401651054	6.140982546	-4.236754654
H	-0.752494616	5.106673072	-4.805229628
H	1.517578587	2.983418362	-3.449230185
H	-7.47510841	9.124266738	-5.499118168

95
N(Cl-1)P3Fe+ S=1
C	13.88935291	19.49598705	30.37855703
C	13.01922474	21.85475644	31.32192721
C	14.71813199	23.94482189	31.13552274
C	17.19076872	23.60105803	30.21077202
C	18.03178	21.22699131	29.39332374
C	16.36051565	19.18802027	29.45253264
N	10.5079809	22.21156886	32.45250878
Fe	9.388061168	26.38861383	31.09676067
P	13.59469359	27.19066085	31.75405089
C	15.11834764	29.28093984	29.30020938
C	14.23940011	31.99938458	29.84795405
C	8.405063427	20.95440776	31.14795335
C	7.060160456	18.87323725	32.1907836
C	5.080228245	17.68456172	30.88005633
C	4.373533032	18.51301388	28.47910069
C	5.6515945	20.56603691	27.40710819
C	7.638074612	21.80137923	28.68534918
P	8.961532972	24.7053554	27.1834421
C	6.131014241	26.34283522	25.73401648
C	7.078405761	28.67383319	24.27938845
C	10.36493431	22.42375865	35.22864875
C	11.94114165	21.03959661	36.90896678
C	11.71721855	21.26021269	39.54878946
C	9.887530903	22.82189938	40.62424394
C	8.325923587	24.23517264	39.02354575
C	8.572328757	24.10487602	36.37664415
P	6.924999684	26.52346091	34.46841571
C	3.428343042	25.72176539	34.5228814
C	2.933102514	23.04464518	33.56025301
C	6.958347681	29.53883265	36.36734292
C	9.641658635	30.41576762	36.96486677
C	5.542404234	31.5365075	34.79755876
C	10.71332233	23.58819655	24.24681524
C	12.90201636	21.82469656	24.90652619
C	9.036541871	22.40021077	22.20106954
C	15.41964558	28.19216468	34.70485069
C	15.00912147	26.30546588	36.85569729
C	18.25707693	28.66470015	34.32243626
C	14.49223224	28.50790768	26.58991691
C	2.137444664	26.12462098	37.08958869
C	4.20055884	27.0842258	27.76060036
H	14.516759	30.00402276	35.22739587
H	5.222857214	25.03314351	24.38529248
H	2.634348151	27.08348125	33.14297314
H	11.50577331	25.37804688	23.50887152
H	5.928560321	29.20630321	38.15442291
H	17.18609921	29.16451759	29.56809884
H	12.20152512	20.01867774	25.67518175
H	14.20586692	22.66733868	26.28780073
H	13.99780997	21.38995751	23.1832717
H	5.459864776	29.69507143	23.44336794
H	8.379181738	28.18826806	22.72435549
H	8.06493729	30.00413236	25.55539579
H	3.725013037	21.62592194	34.86801342
H	3.747266452	22.7213187	31.67693116
H	0.87729024	22.70623869	33.42967294
H	18.45347238	25.23034022	30.05238274
H	15.87092163	24.45806395	36.40767157
H	12.99638551	25.99400311	37.25192183
H	15.90786199	27.00953249	38.60302878
H	15.08738637	33.32223067	28.47391529
H	14.76785069	32.66076794	31.7538638
H	12.15981886	32.15269995	29.67000232
Cl	14.23769747	18.87606617	35.95646166
H	5.057748063	21.25440745	25.55137634
Cl	7.751932501	17.52199425	35.11724562
H	10.71609266	30.68963807	35.19788401
H	10.67128159	29.04824274	38.15134266
H	9.592928268	32.23795684	37.98359167
H	19.95528688	20.97876444	28.66918447
H	12.44102334	28.65312557	26.24684658
H	15.08242395	26.55299922	26.17900352
H	15.46842886	29.76983089	25.24455474
H	10.21409448	21.98654216	20.52604653
H	7.483557375	23.63255598	21.55896328
H	8.233168269	20.58417073	22.83726852
H	5.061332873	28.34649294	29.19281435
H	3.433110821	25.42324157	28.7552596
H	2.600312293	28.10764668	26.89216727
Cl	12.06310457	16.75328389	30.34695703
H	16.93090303	17.31266739	28.79038394
H	5.557839517	33.37170748	35.79300602
H	3.551617437	31.03841538	34.43437796
H	6.483170375	31.81305758	32.95015682
H	0.107083221	25.66831448	36.90592432
H	2.256493631	28.08233757	37.7880617
H	2.916072302	24.8455145	38.54338335
H	12.99284416	20.13666279	40.72841888
H	4.132135636	16.08424147	31.78519357
H	6.951563564	25.54188614	39.8512836
H	19.0807802	29.30120148	36.13364805
H	18.68035101	30.13993564	32.91368133
H	19.26537999	26.9186291	33.78747557
H	9.706897651	22.96147833	42.6832045
H	2.834192358	17.57638624	27.45947628

95
N(Cl-2)P3Fe S=3
C	13.74068816	19.53025345	30.64341537
C	13.08661993	21.99095845	31.37979251
C	14.90891685	23.96513077	31.35091183
C	17.36029605	23.3876248	30.47611036
C	18.01424145	20.95301503	29.6203989
C	16.19115462	19.04209373	29.72510863
P	13.75999171	27.22064891	31.97752045
C	15.52148859	29.26110527	29.61052697
C	14.82822555	32.02552327	30.17492014
C	15.56150732	28.1012405	35.00363339
C	14.95286244	26.22854836	37.12135121
Fe	9.84262723	26.66634311	30.78055658
P	8.364982336	24.89856478	27.36495785
C	5.400024709	26.11280453	25.74419455
C	6.12163553	28.58058088	24.39194054
C	7.512262315	21.74223459	28.59325527
C	8.584371981	20.96533983	30.92991486
C	7.779719034	18.72416998	32.09707019
C	5.888176874	17.24462969	30.96008245
C	4.819549973	17.94679523	28.64117117
C	5.665056909	20.17679679	27.47488133
C	10.34292844	24.07252202	24.43749806
C	12.57110453	22.38079572	25.16822303
C	8.881544644	22.87971744	22.23468021
C	18.43430489	28.38456336	34.73064734
P	7.141855206	26.77949991	33.9735758
C	3.627814974	25.85755166	34.23359078
C	3.253339284	23.08903106	33.47870566
C	8.588408436	24.39263029	36.07818837
C	10.2156176	22.59266426	34.93346219
C	11.59968703	20.88144165	36.41650793
C	11.40402479	20.98026677	39.06473989
C	9.814632827	22.73593007	40.24996479
C	8.407344327	24.40794274	38.73747901
C	7.059119216	29.80725691	35.89220719
C	9.708645647	30.73891268	36.55627774
C	5.62847748	31.77943936	34.30643217
C	14.78900239	28.53979303	26.90813356
C	2.35151473	26.35879207	36.79036001
C	3.306778849	26.57335535	27.67768107
N	10.49283097	22.54860718	32.17462267
H	14.75243997	29.96329727	35.50607567
H	4.748877995	24.71442419	24.33417917
H	2.708773125	27.06597294	32.79518794
H	11.09403978	25.93023997	23.83149501
H	6.003622133	29.44517405	37.65978143
H	17.58036978	28.9973921	29.8509247
H	11.91302819	20.4875906	25.74651891
H	13.66115903	23.17536131	26.74618403
H	13.86238652	22.13143502	23.54404499
H	4.423193145	29.5104622	23.60523432
H	7.463977923	28.28053205	22.82353399
H	7.009625399	29.90819285	25.74436084
H	4.145998667	21.80744525	34.86471585
H	4.07221242	22.67365225	31.61673016
H	1.217403149	22.62229516	33.40344543
H	18.7839458	24.88648565	30.36774212
H	15.72583223	24.33770729	36.69321296
H	12.90815608	26.01700108	37.42020762
H	15.80776509	26.8621792	38.92002845
H	15.71190684	33.31024603	28.78369431
H	15.43416245	32.63865248	32.07504922
H	12.75292453	32.27263898	30.05880214
H	12.88890166	19.52503781	35.53510753
H	4.793365928	20.75748696	25.68981012
H	8.560674815	18.14487822	33.92044048
H	10.83216531	30.96881865	34.81353261
H	10.71454309	29.39251305	37.79025946
H	9.614127215	32.577397	37.54780948
H	19.89849305	20.55290899	28.864739
H	12.70962712	28.61600379	26.69144245
H	15.40593939	26.60799214	26.43475906
H	15.65019217	29.85257821	25.52909647
H	10.18785941	22.51539147	20.64256704
H	7.342292788	24.0819801	21.50494356
H	8.070330568	21.03459451	22.78287653
H	3.985303915	27.89198546	29.14670503
H	2.724937842	24.81029756	28.62268209
H	1.622144693	27.40802282	26.7635714
H	12.33996079	18.01017287	30.675416
Cl	16.91557924	15.99430941	28.65875507
H	5.565704558	33.61853973	35.29753683
H	3.663464657	31.21407298	33.89403723
H	6.598504141	32.07413081	32.47688625
H	0.3439037	25.77982911	36.68615484
H	2.377558935	28.36389165	37.35507442
H	3.223553421	25.23006621	38.31510443
Cl	13.22009318	18.89994853	40.88581228
Cl	4.858166527	14.50225724	32.49460432
H	7.211858221	25.81851181	39.67064278
H	19.25556286	28.9536166	36.56874615
H	18.99776264	29.82607103	33.33488806
H	19.32955887	26.57383723	34.20524111
H	9.710943554	22.81280223	42.31650126
H	3.333214228	16.78620292	27.78783698

97
N(Cl-2)P3FeN2 S=3
C	8.929364164	24.25899075	36.5832498
C	10.49300483	22.50434224	35.26649997
C	12.04751055	20.82197575	36.61615371
C	12.06763235	20.86229306	39.26620549
C	10.51758827	22.53915855	40.61316637
C	8.962850111	24.19961555	39.25044706
N	10.55899028	22.45914377	32.53781102
C	13.02735245	22.05238778	31.43737814
C	14.72469879	24.09917094	31.07147992
C	17.1201232	23.54207968	30.03629739
C	17.82904829	21.0840751	29.33688518
C	16.09207061	19.11135597	29.68387858
C	13.70533705	19.57937877	30.73371594
P	13.59112767	27.37765681	31.64446567
C	15.35901372	29.32332073	29.20049987
C	15.11957219	32.14352344	29.87194413
P	7.368996508	26.83680207	34.80048406
C	3.87128162	25.94681098	35.03401074
C	2.728511314	26.12200938	37.69675581
C	8.529738109	21.11564297	31.31860507
C	7.547517046	21.95770116	28.9574962
C	5.547287287	20.55580972	27.8837387
C	4.504555303	18.42350511	29.0675274
C	5.513190958	17.64449574	31.39160519
C	7.524409475	18.95903082	32.50720313
P	8.58492945	25.05994361	27.64605272
C	10.26527393	24.01936025	24.59814368
C	8.576705362	22.79252925	22.58337247
C	5.569797704	26.37872112	26.21912808
C	3.627115775	27.01218944	28.26938267
Fe	9.422389933	27.36552099	31.12996316
N	8.857690631	30.56514859	30.25548105
N	8.456205086	32.6322841	29.69450451
C	6.231077129	28.70785015	24.61183663
C	15.61243355	28.20963898	34.5607156
C	18.46556474	28.49270105	34.11087953
C	15.18424428	26.30895621	36.69848341
C	7.412205096	29.63600237	37.03006043
C	10.0881121	30.66376772	37.38473368
C	5.661927523	31.69735154	35.95747077
C	14.39482442	28.81817425	26.5240146
C	3.372348567	23.3109794	33.95433272
C	12.50096167	22.27689669	25.16389178
H	11.00468219	25.82566064	23.8462481
H	6.668764158	29.01107183	38.88153095
H	14.84225677	30.0623775	35.15127203
H	2.946255008	27.35967984	33.79665019
H	17.37825412	28.78821265	29.28879732
H	4.752181236	24.91740913	24.96830512
H	4.194199911	21.8372519	35.18139804
H	4.168877581	23.07055899	32.05241219
H	1.316451255	22.95663118	33.83798795
H	5.622863104	33.33383737	37.25752676
H	3.69435601	31.05460466	35.70934217
H	6.34768646	32.37695564	34.11137652
H	16.03316029	24.45976281	36.23374873
H	13.17067684	25.99014618	37.07835049
H	16.07801671	26.98322372	38.46273929
H	4.706693639	21.1858463	26.10157766
H	11.84926883	20.44371116	25.91547743
H	13.81575375	23.09926393	26.54461829
H	13.57222474	21.89246781	23.41131252
H	4.497140018	29.47581974	23.7321899
H	7.568149076	28.26461489	23.07541937
H	7.064964139	30.22321398	25.77433757
H	12.35801712	18.02678545	30.97100507
H	7.810326929	25.55234199	40.31403595
H	13.2874449	19.51417188	35.60233832
H	12.36198555	29.2666913	26.37864175
H	14.65582772	26.82507821	25.97746423
H	15.42860666	30.00003732	25.14564647
H	2.918118876	17.39863293	28.2223625
H	4.441780491	28.30907447	29.6887125
H	2.974122799	25.30026575	29.25916263
H	1.958383664	27.9428909	27.42381904
H	0.711291027	25.57643411	37.61575648
H	2.812160041	28.02824038	38.52969606
H	3.666941753	24.78982049	39.00242995
H	10.89696213	31.16519522	35.5310673
H	11.34984256	29.27812604	38.29259969
H	10.0503875	32.38112438	38.57492666
H	8.27193789	18.3394671	34.33250283
Cl	4.240037108	15.026112	32.95174608
H	16.23575971	33.28869181	28.52639298
H	15.8140352	32.58634675	31.78616111
H	13.14118955	32.78086193	29.75130779
H	19.39584857	29.03103301	35.90583211
H	18.95725447	29.94756719	32.70457746
H	19.3193071	26.68375882	33.51419661
Cl	16.87702505	16.03313383	28.7730457
Cl	14.07509221	18.8008494	40.88944433
H	18.46161144	25.078119	29.681815
H	9.730742215	22.37603172	20.8898018
H	6.991132539	23.99171166	21.95880287
H	7.809140181	20.96975612	23.24961999
H	19.6805018	20.7041381	28.49517092
H	10.55606499	22.5610756	42.68306277

97
N(Cl-2)P3FeN2- S=4
C	8.864019324	24.30212564	36.495918
C	10.55093816	22.56253446	35.30128605
C	12.09977093	20.95573624	36.7324588
C	12.02032117	21.06713937	39.39803089
C	10.40702229	22.77183486	40.63918412
C	8.848763565	24.35229787	39.19463967
N	10.71186346	22.47126447	32.58968211
C	13.17245318	21.95613458	31.55061053
C	14.95592946	23.9692466	31.04737835
C	17.28788364	23.32046015	29.92884378
C	17.92382939	20.83661357	29.24818144
C	16.11165384	18.91526287	29.70442369
C	13.79085472	19.45098511	30.82324927
P	13.95314629	27.25668221	31.49851456
C	15.79830512	29.16877892	29.08693299
C	15.51748804	31.99411225	29.71069002
P	7.143654225	26.62168699	34.57327094
C	3.668952422	25.62704475	35.02879132
C	2.635001996	25.92117307	37.72473131
C	8.623719859	21.19853392	31.37657431
C	7.48103837	22.13382174	29.11560959
C	5.543366105	20.70187043	27.99292896
C	4.708095815	18.37125607	29.00110541
C	5.870182902	17.50104096	31.22640911
C	7.80079704	18.85484455	32.40618593
P	8.40828541	25.30445528	27.95304818
C	10.08533421	24.3560622	24.851161
C	8.40352519	23.3146757	22.72708804
C	5.379026072	26.60447725	26.51888211
C	3.440599806	27.21804865	28.57207333
Fe	9.760779412	27.54571015	31.25429391
N	9.132005166	30.67558985	30.28172368
N	8.750936222	32.74524437	29.67202811
C	5.987816464	28.9550679	24.92180274
C	15.7704978	28.2259681	34.4861678
C	18.64964863	28.36033897	34.16529419
C	15.13126203	26.45867354	36.68149666
C	7.119365575	29.58052379	36.62431166
C	9.79750435	30.62551967	36.95276685
C	5.345859488	31.55344512	35.44117869
C	14.8596687	28.62807536	26.40901343
C	3.273300461	22.90619628	34.13332191
C	12.2130619	22.47230193	25.38010668
H	10.9310698	26.15829968	24.20918324
H	6.38101556	29.0602803	38.51089896
H	15.02948705	30.13640374	34.91966152
H	2.616203	26.9165882	33.76097217
H	17.8190951	28.6374503	29.21461612
H	4.570555878	25.13226721	25.27130759
H	4.346572309	21.57089501	35.32422543
H	3.892346397	22.61603639	32.17196004
H	1.248566623	22.39129882	34.25362188
H	5.234189902	33.24684382	36.66608784
H	3.405443341	30.83252216	35.18420995
H	6.048157309	32.16748517	33.57832447
H	15.89449218	24.54765586	36.34149525
H	13.0824682	26.25655032	36.95698283
H	15.96664948	27.17197713	38.46131443
H	4.578386903	21.44091775	26.31664362
H	11.43685689	20.62795757	25.97164954
H	13.483024	23.11633005	26.889567
H	13.35882553	22.15734695	23.65774981
H	4.245589124	29.66628712	24.00378701
H	7.376343763	28.56702587	23.41494079
H	6.747386214	30.49326529	26.1049187
H	12.40796069	17.93502413	31.09655091
H	7.684701715	25.75103158	40.1835258
H	13.40494619	19.67294478	35.76934287
H	12.81462031	29.03073632	26.28471291
H	15.15599288	26.63717896	25.87359165
H	15.86057916	29.83067062	25.02124391
H	3.205670942	17.27360298	28.09702264
H	4.228358601	28.59687032	29.92585235
H	2.900194823	25.50465853	29.62680696
H	1.70827841	28.03215779	27.72650403
H	0.64013339	25.28445252	37.77655138
H	2.670464596	27.88413932	38.4236503
H	3.695850784	24.72519563	39.06748378
H	10.69564016	30.91291489	35.08893752
H	10.99160151	29.31805784	38.05053711
H	9.752687605	32.46409469	37.95134727
H	8.636726844	18.16825035	34.1715643
Cl	4.831699022	14.63632197	32.58514677
H	16.60122897	33.14166167	28.33748651
H	16.21739158	32.47549541	31.61459477
H	13.5208053	32.58342901	29.59909224
H	19.54163149	28.85237263	35.99463979
H	19.2689837	29.78022816	32.77095787
H	19.41458521	26.50291581	33.59173396
Cl	16.81966997	15.77991809	28.8124635
Cl	13.95019076	19.01198472	41.17340403
H	18.64928392	24.82349541	29.49497211
H	9.582462964	22.91432399	21.04263151
H	6.894580762	24.62160463	22.12527451
H	7.524532307	21.50608118	23.29028312
H	19.73245037	20.38517501	28.35296903
H	10.40218648	22.87273868	42.70935264

97
N(Cl-2)P3FeN2+ S=4
C	8.929288575	24.35176874	36.46767226
C	10.53318985	22.62921534	35.17123887
C	12.08223427	20.95671512	36.53745607
C	12.05376365	20.97509837	39.18890246
C	10.45996296	22.63650779	40.51327734
C	8.9238027	24.29741266	39.13654193
N	10.59164286	22.56234171	32.4353633
C	13.06138264	22.07273446	31.36211035
C	14.86821782	24.04583531	31.11591494
C	17.26049584	23.43471111	30.10173483
C	17.87249687	20.98102833	29.31589032
C	16.04212893	19.0714733	29.54891245
C	13.65827909	19.60476536	30.5792535
P	13.9439471	27.33160229	31.8001602
C	15.60119157	29.30107298	29.33637684
C	15.39243352	32.11384529	30.03804728
P	7.206351559	26.79027701	34.67726824
C	3.755592586	25.83684593	35.01088049
C	2.695802044	26.14327825	37.6965366
C	8.551611689	21.13958769	31.29165947
C	7.448089106	21.94580344	28.97951718
C	5.494981557	20.45787655	27.93189837
C	4.610686102	18.26138172	29.11683035
C	5.710943239	17.52051837	31.417759
C	7.678282315	18.93603285	32.49317191
P	8.346565065	25.01705061	27.61495728
C	10.13208225	24.15299034	24.6148583
C	8.469134592	22.95330148	22.56031593
C	5.324811719	26.3517774	26.28075394
C	3.434807795	26.97860901	28.3808406
Fe	9.59077398	27.54747705	31.02979823
N	8.922825711	30.80172718	30.11586053
N	8.512785376	32.83804693	29.54308076
C	5.917537549	28.67290912	24.63662606
C	15.81924896	28.15720663	34.75548968
C	18.68248263	28.34822204	34.32105676
C	15.2885685	26.29888019	36.90715831
C	7.335442531	29.69535111	36.74006305
C	10.0357837	30.70029991	37.0107531
C	5.538046526	31.72753425	35.69796602
C	14.55710843	28.7808824	26.68934296
C	3.304462045	23.1304104	34.09248115
C	12.38767448	22.424301	25.15521415
H	10.8338774	26.00435503	23.93909413
H	6.655080651	29.1139712	38.62861378
H	15.07710626	30.04185507	35.27783077
H	2.769189559	27.16866066	33.73388672
H	17.61863295	28.75795624	29.37436979
H	4.490344563	24.87015653	25.06617215
H	4.241053781	21.75456127	35.34956666
H	3.997915947	22.80883759	32.16249251
H	1.259277591	22.71282249	34.1152259
H	5.511350365	33.36305442	36.99609827
H	3.572786149	31.06269836	35.5046168
H	6.163838784	32.42648347	33.84015736
H	16.0521766	24.40952255	36.46473185
H	13.26203187	26.0894494	37.30296901
H	16.22276029	26.95884814	38.65255283
H	4.581612666	21.05915339	26.17549997
H	11.75172873	20.55945122	25.83634326
H	13.69253416	23.20806113	26.56733468
H	13.46509806	22.1129535	23.39452041
H	4.144141066	29.41340019	23.82039665
H	7.196789545	28.24300209	23.05042585
H	6.77169943	30.20925268	25.75181392
H	12.25270835	18.09407671	30.73009144
H	7.746301118	25.63642535	40.18838995
H	13.34938635	19.65876239	35.54273447
H	12.5100796	29.18863617	26.59335621
H	14.86008633	26.80309692	26.11848315
H	15.5115165	29.99984457	25.29008202
H	3.068841542	17.15166462	28.29668732
H	4.230575249	28.36100604	29.72930193
H	2.871202645	25.27435761	29.43529456
H	1.709047529	27.8185507	27.56134575
H	0.678483492	25.60072276	37.68378095
H	2.793614269	28.08790849	38.43046088
H	3.653938548	24.86926646	39.04275671
H	10.83957115	31.2185025	35.15525179
H	11.29093602	29.30316491	37.90920071
H	10.04063462	32.41632809	38.19989161
H	8.498270389	18.33230315	34.29265228
Cl	4.621228885	14.84168796	32.97795658
H	16.43896952	33.25796675	28.64053622
H	16.19222042	32.54893962	31.91146696
H	13.41566849	32.76784738	30.01703352
H	19.59731794	28.90276029	36.11523078
H	19.23119106	29.76100587	32.89478218
H	19.49154808	26.50331454	33.78005651
Cl	16.70491446	16.01712785	28.53247979
Cl	14.0382879	18.93439257	40.83167729
H	18.67856144	24.91984876	29.84550497
H	9.641936425	22.60103952	20.86821546
H	6.871129261	24.14210363	21.95150664
H	7.729163191	21.10078406	23.17248515
H	19.72344583	20.55218522	28.49799418
H	10.45758191	22.64534226	42.58331925

98
N(Cl-2)P3FeNH2 S=4
C	-9.504354914	-3.25088453	-1.648854082
C	-7.163313046	-2.020714391	-1.931581678
C	-5.302949477	-2.992318972	-3.611302547
C	-5.909481646	-5.200150265	-4.98386544
C	-8.226567456	-6.458207093	-4.700077707
C	-10.01318257	-5.464207367	-3.013761695
N	-6.663901893	0.213824402	-0.458474016
Fe	-1.173450009	-0.054386318	0.351439928
N	2.398680404	-0.305307934	0.891438619
P	-2.070038132	-1.647049394	-3.562948234
C	0.023619687	-4.503997834	-4.142009455
C	2.729473185	-3.583425307	-4.668579752
C	-1.855098792	-0.118293077	-6.85326379
C	-2.032360773	-1.933174717	-9.109906709
C	-3.811152424	1.985333048	-7.168239562
C	-0.029560986	-6.321651703	-1.89362086
P	-2.422088442	4.047175438	0.735831011
C	-3.226414466	6.205250242	3.557103312
C	-5.723232128	5.449860566	4.807143921
C	-5.202571004	4.606916099	-1.314943254
C	-6.921397866	2.589446368	-1.778880468
C	-8.875274533	2.864775686	-3.562952014
C	-9.126625116	5.131955718	-4.913560069
C	-7.470644877	7.157243246	-4.488093899
C	-5.545004498	6.869562678	-2.686498923
C	0.183465951	6.023672127	-0.736352575
C	2.465015461	6.002450503	1.067232283
C	0.898712175	5.009416427	-3.352304242
P	-3.044586907	-2.334715065	3.45071173
C	-1.353425637	-1.82047523	6.573756287
C	-0.942181546	0.985902249	7.128878457
C	-6.277409435	-1.105943323	4.052676431
C	-7.622064852	0.16001823	2.098215839
C	-9.925043856	1.387196932	2.615838283
C	-10.9206215	1.366134045	5.071397554
C	-9.658514992	0.103674155	7.031160718
C	-7.368242507	-1.119052353	6.489610562
C	-3.603445066	-5.918095018	3.676728645
C	-5.604946611	-6.76701102	1.769823011
C	-4.25734322	-6.962350121	6.302954753
C	-3.288454175	9.049807749	2.985631231
C	1.1977311	-3.209350239	6.497158128
H	3.255383968	-2.008346133	1.237587314
H	-6.039494804	6.59167467	6.52770933
H	-5.766744962	3.450063554	5.358855135
H	-7.332116613	5.789971586	3.521655829
H	-10.92206714	2.395426296	1.108509571
H	-6.364831945	-2.039426459	8.049520904
Cl	-12.90601691	-7.003069939	-2.570244861
Cl	-13.74920704	2.964441732	5.68126698
H	-10.16853129	1.29433768	-3.937093222
H	-2.540088611	-2.646032327	8.083320545
H	-4.218577378	8.43616454	-2.416426823
Cl	-11.52394492	5.403178661	-7.175558472
H	-1.757845927	-6.705619487	3.084291943
H	-10.91259395	-2.516827972	-0.323388833
H	-10.44255292	0.108171703	8.946349022
H	-5.716187229	-8.852422074	1.706740173
H	-5.190741319	-6.091783526	-0.14966253
H	-7.490776129	-6.04573279	2.297757691
H	-6.082189387	-6.208124516	6.981666901
H	-2.806173389	-6.572272852	7.746514657
H	-4.469483876	-9.040850447	6.187783504
H	-4.499377454	-6.030323963	-6.252056869
H	-3.908339149	-2.845455126	-9.197865901
H	-0.578146593	-3.424625951	-9.111399592
H	-1.804066738	-0.852914663	-10.88693336
H	3.388301635	-2.43010655	-3.05609345
H	2.872211759	-2.431848878	-6.401129805
H	4.012092673	-5.218329431	-4.887874911
H	0.059702118	1.213850464	8.95126231
H	-2.739983841	2.028137235	7.251642625
H	0.227685543	1.837085923	5.62689389
H	1.280060799	-7.91768416	-2.219400196
H	-1.930939171	-7.107651163	-1.573316059
H	0.559553577	-5.331533475	-0.156182086
H	-1.665619732	5.809139078	4.891062879
H	-0.702881746	-5.501899844	-5.829476311
H	2.416081003	-2.311443087	5.057513737
H	1.014244362	-5.241845183	6.057330039
H	2.156665068	-3.048303999	8.348536049
H	0.050060735	0.74680843	-6.830547392
H	-4.846540931	9.515545872	1.674382392
H	-1.51555469	9.789990798	2.18390925
H	-3.645960124	10.10589254	4.755340859
H	-8.632539211	-8.200241681	-5.740079037
H	-0.504360346	7.984794004	-0.957773676
H	2.978278307	4.042139318	1.573442671
H	2.104064541	7.037718068	2.841089859
H	4.115713916	6.900200808	0.151552257
H	-3.476232482	3.021876179	-8.952537875
H	-3.750611268	3.354927182	-5.609423372
H	-5.741821364	1.200452306	-7.252215212
H	2.500324994	6.098015843	-4.139885403
H	-0.694359081	5.152587748	-4.689368629
H	1.46042571	3.002680341	-3.232102542
H	-7.671173165	8.910160767	-5.569467002
H	3.737294368	0.816875695	0.053352638

98
N(Cl-2)P3FeNH2+ S=5
C	-9.44683165	-3.200697183	-1.625279749
C	-7.075406766	-2.038955917	-1.918982874
C	-5.276383707	-3.063459602	-3.631165458
C	-5.953867534	-5.236748591	-5.023489217
C	-8.309469741	-6.410595443	-4.735880459
C	-10.04747921	-5.378056642	-3.014243575
N	-6.493225608	0.200256168	-0.454201346
C	-6.825738039	2.566813118	-1.780390359
C	-5.207728067	4.658282635	-1.294573896
C	-5.654996007	6.929255347	-2.624264572
C	-7.606329103	7.162549597	-4.397147049
C	-9.167940198	5.064275177	-4.858412191
C	-8.794643698	2.787453762	-3.552751272
P	-2.439938795	4.295536475	0.780957671
C	-3.199597363	6.305957527	3.665581151
C	-5.703008279	5.52987346	4.890615014
P	-2.064754458	-1.74857493	-3.730933549
Fe	-1.095629197	-0.024158259	0.313813591
N	2.372475572	-0.401653731	0.992518181
C	0.131526829	6.191128319	-0.79552557
C	2.444373982	6.282148868	0.960687634
C	0.831260291	5.0642525	-3.370207507
C	-1.85849652	-0.154615503	-6.94593218
C	-1.949430141	-2.002244207	-9.181778663
C	0.118629448	-4.527247135	-4.172594672
C	2.772165878	-3.532302546	-4.829374659
C	-3.897511018	1.868243727	-7.278875469
C	0.139888867	-6.255373338	-1.849121589
P	-3.09631816	-2.510280071	3.495388635
C	-1.32227917	-1.92632446	6.533257566
C	-0.827972167	0.898011087	6.92233328
C	-6.237126143	-1.109492228	4.065983883
C	-7.510476524	0.181101904	2.088374145
C	-9.802459212	1.441621045	2.561387714
C	-10.85658624	1.42433383	4.994000041
C	-9.649191084	0.136882313	6.978337204
C	-7.36298151	-1.106221112	6.486913923
C	-3.713604761	-6.050927647	3.713633107
C	-5.708480926	-6.898636114	1.799092979
C	-4.43923125	-6.999521034	6.359319614
C	-3.201715746	9.158461332	3.132434606
C	1.14874373	-3.454761413	6.520333729
H	3.503280132	-1.83572721	0.351063873
H	-6.000269759	6.63832067	6.632968966
H	-5.757284993	3.517815905	5.401887979
H	-7.309506039	5.91477099	3.617319435
H	-10.75986817	2.470323702	1.041908063
H	-6.403849121	-2.043090638	8.064502653
Cl	-12.96907707	-6.81476062	-2.560200966
Cl	-13.6628201	3.045870031	5.542115106
H	-10.02576437	1.173338516	-3.949346206
H	-2.531839956	-2.608776377	8.094570085
H	-4.402893706	8.550683833	-2.327286551
Cl	-11.5768119	5.261808249	-7.085254129
H	-1.865832437	-6.872578681	3.176954664
H	-10.82434185	-2.441735925	-0.281809189
H	-10.47662846	0.141540487	8.874868241
H	-5.845068441	-8.981057622	1.787117784
H	-5.277778325	-6.273168889	-0.132877983
H	-7.586736422	-6.14613394	2.303084829
H	-6.284223787	-6.230060457	6.957011644
H	-3.029641063	-6.567246181	7.830943841
H	-4.642779321	-9.078378518	6.301359824
H	-4.581618335	-6.091957381	-6.316613693
H	-3.808400983	-2.940291032	-9.311066166
H	-0.471110615	-3.4680991	-9.131795407
H	-1.688948401	-0.932296388	-10.95691369
H	3.426625281	-2.122615983	-3.436688073
H	2.844372313	-2.633444862	-6.70753
H	4.135019358	-5.113409946	-4.847058716
H	0.194645571	1.205849364	8.717985068
H	-2.598987595	1.990338933	7.002773252
H	0.351477723	1.669469104	5.382930246
H	1.457719622	-7.844011297	-2.160784671
H	-1.741503575	-7.060931464	-1.473232384
H	0.758925354	-5.229284173	-0.141895756
H	-1.634683026	5.856455931	4.978211379
H	-0.605232038	-5.624123551	-5.799896428
H	2.302854282	-2.935491128	4.860471993
H	0.827176593	-5.514048894	6.474768653
H	2.253496525	-3.032462424	8.242371235
H	0.016480302	0.771934228	-6.887885462
H	-4.737503734	9.682858445	1.819205334
H	-1.400649893	9.871273589	2.372596515
H	-3.554856427	10.17825771	4.920506702
H	-8.788672163	-8.120500907	-5.797345297
H	-0.597809193	8.127579821	-1.079710144
H	3.223096107	4.363698897	1.20049388
H	2.023454494	7.075327398	2.842272827
H	3.933682266	7.467335966	0.103351012
H	-3.586458317	2.888850797	-9.073818609
H	-3.898474779	3.26475134	-5.742579144
H	-5.794042056	1.00701049	-7.369926253
H	2.385996563	6.162975179	-4.227415627
H	-0.77440977	5.097791359	-4.696857614
H	1.492702232	3.093644198	-3.149965595
H	-7.903314683	8.928152849	-5.433778997
H	3.3476952	0.518557859	2.388028018

99
N(Cl-2)P3FeNH3+ S=4
C	-9.461301283	-3.199136269	-1.657401313
C	-7.094133952	-2.019015527	-1.906215884
C	-5.253056928	-3.01123702	-3.590713981
C	-5.897277795	-5.176740338	-5.010601285
C	-8.24716736	-6.375575038	-4.767588174
C	-10.02130273	-5.373980503	-3.067087876
N	-6.554630369	0.212507263	-0.419016535
C	-6.89328063	2.578382021	-1.746940317
C	-5.220445924	4.632236539	-1.311887566
C	-5.65614874	6.905603535	-2.638471533
C	-7.638104848	7.163141081	-4.377240674
C	-9.247176415	5.094098834	-4.79569785
C	-8.893247718	2.818845893	-3.47927683
P	-2.399944631	4.143721547	0.676323535
C	-3.121820014	6.209084497	3.55863399
C	-5.579958762	5.402490801	4.85538107
P	-2.031003949	-1.671336154	-3.597294007
Fe	-1.271746004	-0.048197465	0.366725923
N	2.712573364	-0.334434283	0.967235535
C	0.125268056	6.140103824	-0.89094918
C	2.41278532	6.377474213	0.881595036
C	0.879125164	5.065335313	-3.470982822
C	-1.840408061	-0.122055521	-6.858050466
C	-1.925162278	-1.956607321	-9.104985862
C	0.084688077	-4.511966809	-4.146081815
C	2.76752471	-3.62687578	-4.827390447
C	-3.89874312	1.882798398	-7.186902498
C	0.093669945	-6.310328464	-1.879149337
P	-3.119076132	-2.429677582	3.493094508
C	-1.382304431	-1.900295372	6.581111101
C	-0.853685671	0.903755854	7.056006838
C	-6.299749777	-1.120163512	4.087608019
C	-7.583794119	0.170492982	2.114726376
C	-9.87492265	1.425567822	2.599125545
C	-10.91398479	1.410557727	5.039536772
C	-9.700285499	0.119003614	7.015387174
C	-7.419151729	-1.13025276	6.510180231
C	-3.703472049	-5.98881046	3.707727712
C	-5.675004427	-6.843053599	1.77155589
C	-4.460384845	-6.964185045	6.335537411
C	-3.221818652	9.061582632	3.02752646
C	1.06476997	-3.466644011	6.63259291
H	3.328333066	-2.162766994	0.742575443
H	-5.842967066	6.491033526	6.615997335
H	-5.60964069	3.384025185	5.34081014
H	-7.223827746	5.783516282	3.629237938
H	-10.83977902	2.456158315	1.085972697
H	-6.458791018	-2.072867053	8.083526526
Cl	-12.93668717	-6.843937991	-2.666263735
Cl	-13.71652801	3.036343922	5.603894033
H	-10.15914502	1.223892469	-3.843536661
H	-2.61855193	-2.599734037	8.112180443
H	-4.37299257	8.50903238	-2.378774029
Cl	-11.69496891	5.323418991	-6.981409898
H	-1.849765985	-6.807919811	3.184332155
H	-10.86498797	-2.45887763	-0.330206965
H	-10.51834983	0.12303062	8.915954667
H	-5.792038946	-8.926693981	1.741078387
H	-5.239738138	-6.19305017	-0.150388185
H	-7.563738455	-6.112793501	2.268268514
H	-6.31532679	-6.203241463	6.912162774
H	-3.078089862	-6.543503661	7.836847345
H	-4.660478496	-9.042834659	6.258134228
H	-4.505494497	-6.016859665	-6.291397188
H	-3.772184381	-2.919205468	-9.224503481
H	-0.428444378	-3.405135315	-9.084958544
H	-1.697750746	-0.873484331	-10.87739969
H	3.611620021	-2.474528342	-3.307039632
H	2.829192143	-2.48447775	-6.568788197
H	4.012650142	-5.276943066	-5.118859916
H	0.231756013	1.147621233	8.824894434
H	-2.61255016	2.001917285	7.230853748
H	0.256706067	1.744965553	5.49917297
H	1.415350072	-7.893142287	-2.208203569
H	-1.790441813	-7.119870132	-1.531915939
H	0.675395679	-5.335165528	-0.126532283
H	-1.519921847	5.810558263	4.844488689
H	-0.681306743	-5.545832198	-5.792643659
H	2.391726212	-2.870072589	5.138356221
H	0.735396374	-5.509625045	6.388944851
H	2.044286834	-3.205228746	8.459600923
H	0.02449652	0.827048091	-6.824322634
H	-4.813818434	9.53370614	1.76224143
H	-1.475518952	9.840117674	2.205249927
H	-3.55048927	10.07888457	4.822220156
H	-8.692356602	-8.082069547	-5.849239067
H	-0.667330328	8.048460767	-1.187577602
H	3.229785738	4.510449359	1.322925457
H	1.949859109	7.288363783	2.697158868
H	3.912443634	7.515675161	-0.022132473
H	-3.597390383	2.925177003	-8.971153567
H	-3.92730633	3.258585164	-5.632982587
H	-5.784323195	0.998259169	-7.28956376
H	2.463560372	6.154987307	-4.28529227
H	-0.705096505	5.139862332	-4.821568201
H	1.468277522	3.066313089	-3.316981481
H	-7.921682821	8.927081375	-5.420654849
H	3.771313217	0.74494705	-0.250917836
H	3.241067403	0.197225047	2.757945688

97
N(Cl-2)P3FeNH S=5
C	-6.179576423	-1.085772386	4.009585006
C	-7.535054302	0.178539435	2.064988784
C	-9.831024312	1.414099074	2.596360876
C	-10.80982119	1.393795856	5.058199707
C	-9.528620887	0.142583616	7.014130506
C	-7.237333619	-1.072412022	6.460482323
N	-6.611511125	0.213299058	-0.505199385
C	-6.878039989	2.588369224	-1.79722215
C	-5.254404302	4.66452629	-1.231598772
C	-5.613926589	6.930806812	-2.592301744
C	-7.479808159	7.189663388	-4.455600058
C	-9.050809303	5.114462523	-4.971083332
C	-8.772050132	2.837040176	-3.651139863
P	-2.528096409	4.209056938	0.914888231
C	0.083962422	6.105090978	-0.625172428
C	0.831186591	4.955213412	-3.177158754
P	-3.020324713	-2.441305067	3.327718905
C	-3.710528287	-5.992151495	3.65792587
C	-4.330367907	-6.940051352	6.328269524
Fe	-1.159639891	0.004949193	0.184652699
N	2.096397922	-0.442730708	0.666185154
P	-2.057964672	-1.845584021	-3.62901495
C	-1.782873459	-0.252641266	-6.857753779
C	-3.799438011	1.788315871	-7.207553425
C	-5.328090394	-3.073161456	-3.647237579
C	-6.004650144	-5.263998442	-5.012974781
C	-8.368300695	-6.432949013	-4.740763511
C	-10.12391863	-5.369293982	-3.062227501
C	-9.541026939	-3.173938661	-1.69841404
C	-7.158964786	-2.022866789	-1.973208565
C	0.043760388	-4.685039267	-4.135225338
C	-0.021964287	-6.469844026	-1.861000407
C	2.748177694	-3.71719524	-4.582304306
C	-3.30615146	6.338377669	3.730674657
C	-3.338796479	9.181368592	3.163329739
C	-5.780713818	5.550656668	5.000827622
C	2.35385799	6.122289375	1.186169756
C	-1.19359449	-1.910668079	6.358189558
C	1.292848576	-3.404853746	6.170664475
C	-0.658713177	0.902189271	6.761249245
C	-5.792078631	-6.820660345	1.830248894
C	-1.816323502	-2.05549669	-9.128361774
H	3.816162088	-0.094229304	1.493316393
H	-6.076739417	6.6645444	6.742363322
H	-5.792647438	3.540027746	5.52318194
H	-7.411298027	5.896194982	3.745981439
H	-10.83863007	2.421774748	1.094948896
H	-6.208598837	-1.977723121	8.013264618
Cl	-13.07342397	-6.7997184	-2.633206756
Cl	-13.63793241	2.986751839	5.685594453
H	-10.00025685	1.233826759	-4.09663902
H	-2.331275763	-2.631173411	7.958500355
H	-4.342112555	8.528662855	-2.251894037
Cl	-11.37075238	5.348047791	-7.313209903
H	-1.906217774	-6.850209992	3.041652163
H	-10.92868874	-2.388226439	-0.380904538
H	-10.29964805	0.153041361	8.934695081
H	-5.985528005	-8.901080633	1.841570243
H	-5.403552827	-6.227605702	-0.121193806
H	-7.634726017	-6.011065764	2.381385631
H	-6.13729758	-6.147556903	7.011008679
H	-2.851035487	-6.513986139	7.73310516
H	-4.559525547	-9.019798898	6.288230007
H	-4.611899307	-6.143091481	-6.268546619
H	-3.64971501	-3.044019989	-9.276365125
H	-0.302324056	-3.485673553	-9.079769356
H	-1.573986912	-0.958869717	-10.89288977
H	3.323759929	-2.560297342	-2.92843489
H	2.925738251	-2.561223308	-6.309789892
H	4.050833948	-5.340109052	-4.769007358
H	0.454138985	1.177841733	8.510814391
H	-2.41430844	2.012667937	6.932995115
H	0.448505711	1.628199375	5.146438579
H	1.263535144	-8.08398006	-2.191556972
H	-1.927692622	-7.234047385	-1.516701754
H	0.625463446	-5.44638536	-0.162928408
H	-1.726686232	5.925621797	5.039693619
H	-0.645989651	-5.700697144	-5.830432512
H	2.293721236	-2.821960161	4.42570837
H	0.997707369	-5.46991245	6.107290619
H	2.508091768	-2.985198484	7.819208642
H	0.091338023	0.671238282	-6.740348874
H	-4.878817454	9.667254976	1.838225428
H	-1.544087665	9.889913847	2.380983119
H	-3.697060208	10.23701685	4.932633075
H	-8.837166315	-8.159094784	-5.780910349
H	-0.600097652	8.056979653	-0.928673783
H	2.943924976	4.145981659	1.526741869
H	1.93432934	7.026440182	3.018795925
H	3.952921568	7.152749477	0.322631053
H	-3.431748328	2.87344386	-8.95567671
H	-3.849799213	3.127029989	-5.620308194
H	-5.696462268	0.938861297	-7.383740151
H	2.40437226	6.045116739	-4.017376347
H	-0.75356798	4.975675367	-4.53134784
H	1.480694912	2.983036637	-2.899746958
H	-7.699600316	8.952416933	-5.516717187

97
N(Cl-2)P3FeNH+ S=6
C	-6.289484785	-1.181564493	4.115562738
C	-7.478606293	0.176103578	2.122315516
C	-9.73602211	1.503789255	2.574504303
C	-10.82477837	1.507266351	4.992191573
C	-9.69255085	0.170723528	6.9889877
C	-7.445628682	-1.149038527	6.522117631
N	-6.419819196	0.191667363	-0.410457965
C	-6.768772245	2.556413955	-1.759561798
C	-5.167527923	4.664790851	-1.289760763
C	-5.625393447	6.918143757	-2.645246201
C	-7.581116377	7.122651809	-4.416977835
C	-9.133628441	5.011942991	-4.852697659
C	-8.742617648	2.74799628	-3.528833009
P	-2.416398477	4.334561209	0.808458855
C	0.208395219	6.123054714	-0.780383194
C	0.903625463	4.87946752	-3.303063648
P	-3.192996549	-2.680487704	3.607186723
C	-3.800108864	-6.208362621	3.775975172
C	-4.441557503	-7.160332948	6.441233573
Fe	-1.304039534	-0.09232824	0.35418948
N	1.968459684	-0.284456696	0.839954921
P	-2.03224361	-1.705714052	-3.86417058
C	-1.868442149	-0.131989812	-7.079121968
C	-3.956153	1.84255857	-7.404778472
C	-5.232468361	-3.045709405	-3.647904652
C	-5.927651363	-5.217118116	-5.036426283
C	-8.274609963	-6.399085121	-4.721845463
C	-9.987743079	-5.383527399	-2.964600469
C	-9.366728049	-3.220605448	-1.563680346
C	-7.002329167	-2.050012705	-1.885081187
C	0.142759361	-4.489014196	-4.216132073
C	0.05251171	-6.171543197	-1.861249851
C	2.827752172	-3.492503024	-4.704312584
C	-3.160655776	6.360253139	3.672605263
C	-3.180790808	9.205787633	3.105437979
C	-5.644619521	5.575198542	4.932674649
C	2.486305116	6.192146881	1.02005716
C	-1.326610423	-2.041412561	6.559131697
C	1.174470461	-3.512413178	6.395562672
C	-0.845138439	0.794599604	6.88858844
C	-5.844282315	-7.02921997	1.902460998
C	-1.899057602	-2.000662507	-9.296182683
H	3.879745703	-0.340812108	1.145871346
H	-5.916154269	6.672995255	6.685883187
H	-5.690672147	3.558654777	5.43403222
H	-7.271240975	5.966220673	3.68724875
H	-10.64266736	2.568910714	1.049680506
H	-6.540139949	-2.134179217	8.10288488
Cl	-12.89674592	-6.831327849	-2.47619886
Cl	-13.58120472	3.218583441	5.507648391
H	-9.964541022	1.123423289	-3.910967758
H	-2.452579173	-2.744587214	8.175344539
H	-4.381322483	8.548102468	-2.359368432
Cl	-11.54663675	5.173593944	-7.077143424
H	-1.965213134	-7.015186863	3.178923759
H	-10.72479107	-2.476463422	-0.192500732
H	-10.54823774	0.194619115	8.872655372
H	-6.019611106	-9.108432722	1.917548572
H	-5.426004663	-6.440727126	-0.044682574
H	-7.700010386	-6.234476747	2.425166806
H	-6.263002163	-6.388856033	7.105341918
H	-2.978493736	-6.73029931	7.860378215
H	-4.647977958	-9.238661309	6.384039122
H	-4.572439935	-6.053801921	-6.359595514
H	-3.725022486	-3.003642211	-9.418551899
H	-0.368426676	-3.411344955	-9.226967684
H	-1.672090155	-0.938577838	-11.08076068
H	3.430597485	-2.298596729	-3.100403748
H	2.97391115	-2.377549487	-6.45974533
H	4.150464089	-5.098715435	-4.868429629
H	0.225234568	1.126102921	8.65151962
H	-2.616955111	1.883187682	7.008746677
H	0.302431771	1.511306586	5.297346439
H	1.33967221	-7.796690665	-2.103371012
H	-1.858872575	-6.919763252	-1.515976099
H	0.682835531	-5.093254127	-0.186540536
H	-1.57358818	5.927369794	4.965535096
H	-0.506597782	-5.592366704	-5.870715804
H	2.230751781	-2.907861442	4.696464551
H	0.905632352	-5.579414521	6.317292105
H	2.343226391	-3.094932991	8.075122913
H	-0.0167014	0.839473041	-7.017855157
H	-4.746270173	9.708367858	1.818632747
H	-1.398231043	9.905250865	2.290472796
H	-3.491153759	10.25209309	4.885956839
H	-8.767713211	-8.100543509	-5.790642439
H	-0.471123843	8.066673948	-1.139850679
H	3.072299741	4.240632372	1.476620663
H	2.09586502	7.20489269	2.800328466
H	4.088942165	7.155298718	0.092126039
H	-3.681205406	2.862048811	-9.205989834
H	-3.970140753	3.246273598	-5.873556063
H	-5.835389264	0.941357625	-7.475081954
H	2.438253159	5.952574961	-4.225930303
H	-0.715484329	4.826252832	-4.612825272
H	1.58400624	2.930959565	-2.972913374
H	-7.890687533	8.875862237	-5.471014161

96
N(Cl-2)P3FeN S=2
C	-6.374839935	-1.169744256	4.115619429
C	-7.629085185	0.121205145	2.129840406
C	-9.931603096	1.356415183	2.553473541
C	-10.99895632	1.3429849	4.9968403
C	-9.78508318	0.109477504	7.005783586
C	-7.495404068	-1.145574659	6.548853476
N	-6.45981714	0.207745153	-0.379273704
C	-6.902075416	2.610569727	-1.691136704
C	-5.147551628	4.646689165	-1.405665226
C	-5.56769255	6.884436712	-2.797412619
C	-7.619670569	7.14934797	-4.447428882
C	-9.314690661	5.102855825	-4.706761669
C	-8.962411694	2.856351287	-3.353062022
P	-2.334000748	4.08607923	0.50985567
C	0.319660404	5.982041461	-0.935013814
C	1.008580853	5.025688859	-3.573734791
P	-3.214813437	-2.430480716	3.469643007
C	-3.755127713	-6.000819669	3.605444396
C	-4.407523535	-7.019514336	6.244877799
Fe	-1.811914771	-0.06389731	0.30140187
N	1.075556526	-0.198714152	0.808959633
P	-2.07343964	-1.749230665	-3.491036596
C	-1.759206529	-0.132426338	-6.708892493
C	-3.887072171	1.785163808	-7.106334024
C	-5.276633151	-3.049978296	-3.604161272
C	-5.956120087	-5.17396433	-5.057060202
C	-8.357024699	-6.290454214	-4.875277997
C	-10.11780915	-5.225351653	-3.185016236
C	-9.517044425	-3.09611218	-1.734968902
C	-7.098941415	-1.998313577	-1.921210861
C	0.192782301	-4.464702869	-3.934258633
C	0.074579932	-6.368921312	-1.767007319
C	2.876219868	-3.393490823	-4.226735326
C	-2.980400469	6.06022699	3.469013728
C	-2.895304212	8.926807364	3.021904525
C	-5.50717218	5.340628726	4.678960018
C	2.613884306	5.862006057	0.846327077
C	-1.331028602	-1.971675997	6.46671275
C	1.214162269	-3.346869389	6.181983934
C	-0.92917645	0.825628907	7.069892545
C	-5.776136901	-6.838533375	1.716631
C	-1.636538737	-1.940847005	-8.974226262
H	-5.77165636	6.392992644	6.4629881
H	-5.621973043	3.313423127	5.112260992
H	-7.102684963	5.811408639	3.418478672
H	-10.8601068	2.4044384	1.032041803
H	-6.516541049	-2.044128097	8.136843259
Cl	-13.09734601	-6.619593484	-2.837746933
Cl	-13.85936296	2.920634101	5.504108934
H	-10.26387742	1.275926078	-3.649223681
H	-2.426472607	-2.844149325	8.018504829
H	-4.21146067	8.443980447	-2.643554896
Cl	-11.88264895	5.357777991	-6.777738995
H	-1.91473477	-6.793731747	3.014152868
H	-10.90950991	-2.345639571	-0.40186916
H	-10.6162093	0.156505229	8.900901109
H	-5.905632274	-8.92311295	1.680522113
H	-5.363683385	-6.189442683	-0.210400218
H	-7.651355607	-6.092503512	2.244089468
H	-6.19470746	-6.202043377	6.948708188
H	-2.920588748	-6.680865964	7.665220528
H	-4.689096509	-9.088395956	6.128359176
H	-4.551747434	-6.044228568	-6.306760661
H	-3.392644226	-3.056569661	-9.148767037
H	-0.021471068	-3.25605671	-8.919599949
H	-1.456479962	-0.822900142	-10.73225738
H	3.405076734	-2.329123365	-2.507916024
H	3.071880222	-2.118602204	-5.865605985
H	4.241662273	-4.955292781	-4.472936406
H	0.18092616	1.020045821	8.831024705
H	-2.73385168	1.832990886	7.32640775
H	0.125016722	1.739500465	5.521777874
H	1.414616859	-7.932845433	-2.119925013
H	-1.826284248	-7.190113142	-1.552419468
H	0.606826966	-5.442033321	0.021401149
H	-1.438091037	5.524232628	4.774978893
H	-0.370775606	-5.422306469	-5.7052117
H	2.25601364	-2.565924947	4.547246106
H	0.999710478	-5.403823058	5.899326258
H	2.373684997	-3.061394132	7.897475429
H	0.054762374	0.893273544	-6.556151598
H	-4.353295954	9.515602564	1.646573183
H	-1.045351144	9.611453253	2.356533842
H	-3.308487162	9.919624122	4.81529431
H	-8.854215425	-7.965392186	-5.982073586
H	-0.344306212	7.957944775	-1.084103758
H	3.204068455	3.874399668	1.0992707
H	2.221363622	6.671353083	2.728146597
H	4.213000796	6.927590498	0.02587602
H	-3.557099532	2.874585255	-8.85818007
H	-4.037483033	3.123677615	-5.527585002
H	-5.730239233	0.82464247	-7.29439201
H	2.583316096	6.153781661	-4.357693347
H	-0.59838178	5.162100629	-4.893836997
H	1.615899148	3.034662066	-3.466891565
H	-7.90326177	8.880378683	-5.543322641

99
N(Cl-2)P3FeNNH2 S=1
C	2.497371352	1.499626189	3.492247911
C	4.403120474	0.600377331	1.814250472
C	6.820824751	1.70413613	2.032852102
C	7.327464107	3.710150341	3.694303098
C	5.376114004	4.614399414	5.245405427
C	2.981940596	3.484473577	5.196034442
P	3.44422619	-1.391172916	-0.930266822
C	6.107619431	-1.133049554	-3.348849822
C	8.820404445	-2.005097694	-2.75931385
N	0.023374023	0.455321953	3.410581506
C	-2.100538312	2.100795315	3.50108238
C	-3.801339076	1.877970148	5.534652578
C	-5.957898319	3.412628079	5.613327546
C	-6.376606829	5.25235395	3.748062027
C	-4.641284548	5.477463796	1.752333595
C	-2.521183791	3.874172901	1.518644393
P	-0.686420341	3.512636166	-1.460452166
C	2.043152999	5.853662916	-0.968131265
C	1.546319432	7.93224072	0.995186474
Fe	-0.079740774	-0.382490018	-2.765088853
N	0.342503413	-1.250719021	-5.682863798
N	1.307335216	-2.431565419	-7.731062366
P	-3.075952582	-2.318858373	-0.674688922
C	-6.377672634	-1.105903638	0.354508843
C	-7.468978138	-2.493601348	2.655061439
C	-2.554025341	5.19825676	-4.047182997
C	-4.864306247	3.650138309	-4.835472806
C	3.991277339	-4.755010156	0.293431005
C	5.917104801	-4.994788057	2.443619982
C	-2.005798782	-3.613700609	2.444965467
C	-0.342754747	-2.144858059	3.96187887
C	0.967025775	-3.218286754	6.014136569
C	0.620538819	-5.780025957	6.584856538
C	-1.127573128	-7.245788254	5.228692689
C	-2.439201802	-6.131796587	3.20982456
C	-3.973013136	-5.339064033	-2.444568624
C	-1.694097905	-7.104601145	-2.698736789
C	4.575631683	-6.601523923	-1.871579094
C	-3.245536605	8.01794358	-3.798270161
C	-4.932238122	-4.753887659	-5.127822887
C	6.118222685	1.474661017	-4.596426229
C	3.016452665	6.984197244	-3.46196127
C	-8.383320238	-1.018377193	-1.737760027
H	2.119632105	-5.247954667	1.058295768
H	-1.137749303	5.018534356	-5.578762565
H	1.477085535	4.144108941	6.453707655
H	-5.49806748	-6.266292176	-1.344135743
H	2.246884373	-2.048062507	7.14369202
Cl	2.367681337	-7.145504267	9.038911588
H	8.35025381	1.046122152	0.816682943
H	-1.436269341	-9.226791939	5.739568811
H	9.202597776	4.581716601	3.771628802
Cl	5.920164268	7.173375838	7.26858402
H	5.314223583	-2.453824503	-4.770044818
H	-3.440461856	0.48970741	7.026559235
H	3.538604782	4.612333944	-0.212807729
H	-5.965939104	0.8574141	0.904422928
H	-5.008469674	6.900745049	0.304518028
Cl	-8.135195418	3.02573122	8.072766425
H	-5.150784949	-6.538191641	-6.195442564
H	-3.538982728	-3.551978374	-6.113936786
H	-6.757105075	-3.769578449	-5.168291372
H	-8.048636512	6.467578245	3.848805217
H	-2.232422299	-8.85438361	-3.707570865
H	-0.83644003	-7.646618064	-0.882683518
H	-0.229405194	-6.12329282	-3.807758476
H	-3.302343662	8.894343759	-5.695109224
H	-1.912863941	9.122834325	-2.645261319
H	-5.149715364	8.272589846	-2.983252066
H	7.35918694	1.480776171	-6.278456343
H	6.806228506	2.950321699	-3.288926607
H	4.186174244	1.969773043	-5.189747323
H	-3.793844422	-7.299273172	2.167922167
H	4.933502349	7.76319149	-3.170903761
H	1.813381198	8.546008651	-4.141860166
H	3.150335982	5.573117953	-4.987170571
H	-5.720609188	4.440382094	-6.572732055
H	-6.319758197	3.681071236	-3.337294147
H	-4.321663829	1.668641404	-5.189732205
H	4.178760849	-8.562222501	-1.265604394
H	6.578476823	-6.522346288	-2.444028162
H	3.425829706	-6.22920819	-3.568141202
H	3.308904791	8.997611623	1.360359042
H	0.907072324	7.152607748	2.81382678
H	0.103574	9.301757375	0.359973931
H	5.886942883	-6.938730434	3.213558659
H	5.491287142	-3.701907356	4.015539533
H	7.8666899	-4.593066296	1.818902978
H	-9.999151356	0.135446121	-1.081392001
H	-9.130712594	-2.921594082	-2.160304681
H	-7.692990054	-0.175893819	-3.506861163
H	9.796160754	-2.448474688	-4.554776665
H	8.924244896	-3.704930918	-1.565362202
H	9.955205775	-0.517083872	-1.8356554
H	-9.296316854	-1.631708597	3.194633052
H	-6.223351929	-2.39519386	4.316901719
H	-7.827147381	-4.511345089	2.239144055
H	1.114800469	-1.421688214	-9.377244375
H	0.685203358	-4.259648686	-7.950157214

99
N(Cl-2)P3FeNNH2+ S=4
C	7.773388452	18.82742651	32.47739648
C	8.583583965	21.04934571	31.26665272
C	7.394358522	21.86337359	29.00111864
C	5.440532878	20.35031901	27.99296676
C	4.621438644	18.13230776	29.18527245
C	5.793492146	17.39350988	31.44981065
N	10.63284078	22.49685892	32.37093309
Fe	9.639863396	27.53177909	30.85058794
N	8.799311321	30.55815471	29.91794762
N	8.735347871	32.86370941	29.1951595
P	8.153722293	24.99200985	27.68377921
C	5.088692328	26.21760874	26.34500274
C	5.610834997	28.56027577	24.71298989
C	10.56949527	22.6336184	35.10562758
C	9.022164835	24.43575006	36.35362162
C	8.994979234	24.4212483	39.02313757
C	10.44674433	22.71612763	40.43858969
C	11.98886857	20.97547254	39.15632925
C	12.05055112	20.92714279	36.50660818
P	7.301807295	26.83570036	34.49721892
C	7.457609546	29.77638635	36.51313529
C	5.664493771	31.78440178	35.42274253
C	13.10440225	21.99723801	31.32113542
C	14.95647748	23.94469339	31.19294206
C	17.33784611	23.34573902	30.14772509
C	17.90459765	20.92924984	29.22405152
C	16.0404055	19.04359984	29.36289915
C	13.66527864	19.56110134	30.42036155
P	14.08345235	27.20228644	32.05149378
C	16.04120674	27.92552621	34.98668633
C	15.451204	26.09942527	37.14890152
C	15.69454971	29.26500189	29.62917668
C	14.64949525	28.79253445	26.97201954
C	15.34657554	32.02689143	30.46220575
C	3.863021627	25.85941115	34.98179572
C	3.417862621	23.11471055	34.17528895
C	2.844168223	26.25503098	37.67184544
C	9.965754226	24.2378107	24.66796717
C	12.29089405	22.60136645	25.19552201
C	8.363353392	22.99066893	22.59315181
C	3.179859173	26.80590694	28.43462221
C	18.90366562	28.01667526	34.52699533
C	10.16849349	30.76338842	36.71184377
H	10.59967987	26.12560553	24.01931489
H	6.796294216	29.25599734	38.42566664
H	15.37198857	29.83537982	35.52000484
H	2.831531624	27.12737392	33.67720439
H	17.73356043	28.81386946	29.63173348
H	4.312693299	24.70437463	25.13023764
H	4.413239957	21.79549652	35.44866957
H	4.056149748	22.73419719	32.2373011
H	1.380085893	22.66990114	34.27689197
H	5.797679779	33.53854573	36.54781933
H	3.668459203	31.18436649	35.43904141
H	6.180472153	32.23916248	33.45728184
H	16.09649635	24.16933647	36.69665605
H	13.42356566	26.0174017	37.59159822
H	16.45851118	26.70603491	38.87344292
H	4.469257109	20.9518245	26.26765058
H	11.73100788	20.68932265	25.80943545
H	13.52047459	23.40426951	26.66308522
H	13.4209465	22.3927558	23.45246319
H	3.81159084	29.30306853	23.9572903
H	6.858398176	28.17596406	23.09038222
H	6.494304641	30.05411373	25.86290714
H	12.23596538	18.06766968	30.49577107
H	7.865898105	25.82354793	40.04429833
H	13.28324782	19.5767615	35.53678939
H	12.58828403	29.13605643	26.90302374
H	15.00163249	26.83804362	26.35124828
H	15.56964448	30.06853045	25.5994094
H	3.073414679	17.00575508	28.40024998
H	3.923252868	28.29453114	29.69380531
H	2.752847207	25.12048666	29.57857548
H	1.389740504	27.48057318	27.59895319
H	0.825010966	25.71831664	37.71363106
H	2.960376931	28.2231713	38.33806839
H	3.8214571	25.0263046	39.04597113
H	10.91358605	31.2511135	34.82449681
H	11.43488024	29.34751489	37.56737571
H	10.22842427	32.47848118	37.90153031
H	8.650640897	18.22357019	34.24927551
Cl	4.783881392	14.68847274	33.02229334
H	16.00859385	33.32647499	28.96770828
H	16.39839521	32.48751596	32.19984862
H	13.32865983	32.41067969	30.83534919
H	19.85590807	28.57450163	36.30112314
H	19.48577875	29.38474816	33.06897902
H	19.64862212	26.13726514	34.01157442
Cl	16.64727404	16.03502922	28.18377807
Cl	13.87916729	18.88371011	40.84960701
H	18.78258142	24.81871251	29.98132148
H	9.559519799	22.66483857	20.91169806
H	6.737423578	24.13261909	21.96807009
H	7.66582902	21.12056004	23.20417208
H	19.74584286	20.51129911	28.37944032
H	10.42183774	22.75323807	42.508265
H	7.079069055	33.71051459	28.61518365
H	10.33525616	33.9847781	29.12530766

100
N(Cl-2)P3FeNNH3+ S=3
C	-9.33663983	-3.037150835	-1.570507926
C	-6.909602195	-1.997232654	-1.815750915
C	-5.133983394	-3.045157605	-3.51605468
C	-5.869874876	-5.164661208	-4.954143827
C	-8.28339719	-6.237020318	-4.726059552
C	-10.0066479	-5.157695678	-3.020719666
N	-6.202202114	0.239125945	-0.307590723
Fe	-1.748856499	0.039627557	0.42829698
N	1.533654487	-0.328579911	0.647614815
N	3.01379004	0.916430248	2.762879763
P	-1.939803877	-1.662053819	-3.547720821
C	0.263922931	-4.424574534	-3.974043037
C	2.939425538	-3.394567967	-4.45248201
C	-1.847961297	-0.210012824	-6.861181742
C	-1.775174715	-2.107343216	-9.054052073
C	-4.052050932	1.628987391	-7.246094389
C	0.204585531	-6.216422303	-1.706010739
P	-2.127570845	4.194993596	0.402052463
C	-2.545795584	6.191081076	3.385055085
C	-4.972236065	5.42982191	4.772261466
C	-5.093632072	4.701177528	-1.348648409
C	-6.723326221	2.60771435	-1.672560696
C	-8.842470777	2.782867397	-3.256374184
C	-9.351217177	5.053205161	-4.537052924
C	-7.784452798	7.170494006	-4.217664641
C	-5.679643705	6.969585882	-2.621018022
C	0.223809715	6.194652658	-1.412965238
C	2.780709329	6.324482513	-0.042087981
C	0.613682893	5.220536631	-4.10222694
P	-3.264184422	-2.789277348	3.481123093
C	-1.48098971	-2.357461698	6.537265675
C	-1.260477567	0.456554055	7.20606999
C	-6.352424003	-1.329866421	4.120143434
C	-7.411600384	0.198498723	2.193480713
C	-9.602705711	1.615919935	2.654628691
C	-10.73193046	1.553515509	5.059926917
C	-9.731549128	0.040974932	6.995777486
C	-7.557623301	-1.392314311	6.495440367
C	-3.877880543	-6.344751715	3.603061451
C	-5.89199979	-7.135655015	1.685499651
C	-4.560408049	-7.392391317	6.221847707
C	-2.475956975	9.063995812	2.993532176
C	1.065864121	-3.747151179	6.248717723
H	-5.044599348	6.347280169	6.644796762
H	-5.118597244	3.375954164	5.05410845
H	-6.658200589	6.047280476	3.708602656
H	-10.42602726	2.814408816	1.185854172
H	-6.753091297	-2.533270479	8.025375873
Cl	-12.99910671	-6.470866368	-2.643672059
Cl	-13.39934315	3.393555074	5.615676476
H	-10.0837903	1.156338539	-3.549425354
H	-2.559737983	-3.283433173	8.065681842
H	-4.427496051	8.60784427	-2.432771064
Cl	-11.94824135	5.209442049	-6.545627714
H	-2.037064301	-7.139544071	3.00999736
H	-10.70009991	-2.25691126	-0.225618183
H	-10.62912369	0.012347471	8.859689961
H	-6.055716213	-9.215737041	1.6460365
H	-5.449648917	-6.496774514	-0.238763118
H	-7.759007636	-6.364348175	2.203834522
H	-6.377258784	-6.623612932	6.90156519
H	-3.10984104	-7.054256951	7.67941804
H	-4.800913494	-9.463064398	6.077236415
H	-4.506291962	-6.051243232	-6.234971855
H	-3.530707617	-3.232259389	-9.155074943
H	-0.154401964	-3.413387749	-8.987121753
H	-1.635448365	-1.057369802	-10.85603822
H	3.538096446	-2.238380606	-2.819992956
H	3.05457033	-2.221176539	-6.172654356
H	4.277831631	-4.980781407	-4.684736911
H	0.236416078	0.788871844	8.628761648
H	-3.044866587	1.174330622	8.008878564
H	-0.900467731	1.626831214	5.511340916
H	1.505718666	-7.817279231	-2.032209595
H	-1.698680491	-7.004084722	-1.399262834
H	0.812474523	-5.216277188	0.017929722
H	-0.907616565	5.638084848	4.574393912
H	-0.388251793	-5.470997153	-5.663441193
H	1.923051454	-3.405715461	4.370668207
H	0.829223166	-5.813150967	6.409584439
H	2.406605916	-3.174993128	7.747788332
H	-0.058963235	0.86976913	-6.862583919
H	-4.036935013	9.697974364	1.759735653
H	-0.681473038	9.758961495	2.198150226
H	-2.733936718	10.02106084	4.832668452
H	-8.819310293	-7.9094733	-5.82044153
H	-0.590218163	8.115729349	-1.478884555
H	3.811983903	4.534329828	-0.34742426
H	2.62572533	6.738130335	2.002737426
H	3.966249807	7.832319561	-0.865931096
H	-3.825673079	2.645898157	-9.055905895
H	-4.184562308	3.04035581	-5.728203998
H	-5.87157563	0.608705354	-7.322877742
H	2.023482839	6.392293445	-5.102309695
H	-1.14722628	5.261725101	-5.206085895
H	1.316290628	3.258343279	-4.032384552
H	-8.19231428	8.926193203	-5.232878432
H	2.460077607	0.384591394	4.570351788
H	4.876073571	0.382108294	2.547311144
H	2.957468643	2.879923731	2.693158318

98
N(Cl-2)P3FeNNH S=4
C	7.576870162	18.83635925	32.52705092
C	8.546233528	20.98594918	31.30076606
C	7.48711195	21.8119258	28.96159313
C	5.461365219	20.39442333	27.94401718
C	4.468153509	18.26453757	29.16587063
C	5.543031623	17.50328218	31.47079795
N	10.58546912	22.36026952	32.46111082
C	13.05052049	22.00226279	31.36247695
C	14.77564203	24.05247959	31.13511266
C	17.17316781	23.53141595	30.08008612
C	17.86308982	21.11344711	29.23658041
C	16.10838272	19.1392162	29.46237433
C	13.72057202	19.5671239	30.52839341
P	13.71447955	27.3215036	31.86109442
C	15.74866391	28.07867151	34.76994608
C	15.28727404	26.18184756	36.9024151
P	8.404213051	24.92166101	27.67438728
Fe	9.536002157	27.56253061	31.01861105
N	9.008919744	30.82322281	30.48603331
N	8.415315192	32.50266967	28.93764085
C	10.52688572	22.48491963	35.18369406
C	8.968250948	24.27321472	36.45087637
C	8.97479318	24.24303957	39.12185309
C	10.49116423	22.57595719	40.51936036
C	12.04686993	20.87049636	39.21439109
C	12.05931	20.80671432	36.56419947
P	7.401267361	26.81951864	34.61948042
C	7.472719796	29.64083062	36.83160328
C	5.777707263	31.72398723	35.72348866
C	15.41454521	29.33111018	29.42513539
C	14.31840389	28.89507666	26.78395588
C	15.21925524	32.12819209	30.18680841
C	3.901984	25.91974255	34.98742143
C	3.402380095	23.23032589	34.04879824
C	2.789077037	26.21840809	37.65210914
C	10.15923951	24.06016321	24.64153746
C	12.44653945	22.36714623	25.14597906
C	5.399996363	26.26939668	26.28457874
C	6.06436171	28.60386986	24.6858213
C	8.499343754	22.84152418	22.59747739
C	3.509947086	26.94397789	28.36809629
C	18.60296673	28.29983938	34.29510893
C	10.15761812	30.62916495	37.2351902
H	10.83536651	25.91982569	23.96071826
H	6.690737894	29.02942863	38.67116663
H	15.01620228	29.94703995	35.36028708
H	2.944287803	27.26779569	33.70418778
H	17.43146692	28.77925534	29.4135268
H	4.547920739	24.80693007	25.05638904
H	4.276040171	21.82726848	35.32249444
H	4.150475428	22.90278532	32.14041484
H	1.348100388	22.84841034	34.00455408
H	5.797007036	33.40048423	36.9716471
H	3.792045403	31.13100629	35.49247909
H	6.505399224	32.29211261	33.85347804
H	16.04350843	24.30202926	36.40393558
H	13.27159199	25.95445681	37.33794406
H	16.25570955	26.80559135	38.64524715
H	4.577986281	21.01317257	26.17786402
H	11.85095636	20.49428023	25.84185559
H	13.74749873	23.17811464	26.54665541
H	13.51544603	22.07056694	23.37543607
H	4.31426933	29.37624062	23.84127623
H	7.365610119	28.16565749	23.11753758
H	6.917291491	30.11951337	25.85316938
H	12.36020731	18.01472333	30.6780635
H	7.831482413	25.62342971	40.15801449
H	13.29340888	19.4747144	35.5721216
H	12.29221119	29.39863765	26.74000463
H	14.52199354	26.90878741	26.19309332
H	15.31160805	30.08424163	25.38175263
H	2.870484549	17.21952657	28.36730072
H	4.367621968	28.29013186	29.71449215
H	2.890723516	25.25659607	29.41928858
H	1.817041598	27.84293006	27.53741237
H	0.774099855	25.65739943	37.62029938
H	2.867687754	28.16509057	38.385595
H	3.745089488	24.95909649	39.01571284
H	10.98041811	31.1858178	35.4024223
H	11.38894666	29.19489683	38.10979514
H	10.12691196	32.30163116	38.48945057
H	8.371774012	18.22921858	34.33650338
Cl	4.321648711	14.88452427	33.07648879
H	16.19602066	33.31757816	28.77305893
H	16.08089099	32.52702824	32.04208294
H	13.22533906	32.72564791	30.2589298
H	19.55344039	28.85705726	36.07334122
H	19.11219501	29.71739666	32.85675144
H	19.4180075	26.46332416	33.73052112
Cl	16.87171681	16.11319019	28.3701372
Cl	14.01701147	18.8115358	40.89151169
H	18.53139524	25.07197739	29.82903979
H	9.659807565	22.48011028	20.89613428
H	6.890015184	24.0230471	22.00079069
H	7.766413473	20.99285235	23.23293938
H	19.71399908	20.76750251	28.37947433
H	10.5027577	22.6186102	42.58946842
H	8.414215371	34.30471251	29.79735286

96
N(Cl-2)P3FeN+ S=1
C	-9.507505087	-3.115151171	-1.701059656
C	-7.09773766	-2.035095207	-1.920056238
C	-5.287387582	-3.08327905	-3.588434971
C	-5.968764245	-5.217085991	-5.03161315
C	-8.367070483	-6.324182046	-4.820430585
C	-10.12535483	-5.260923858	-3.139840443
N	-6.420202811	0.187120682	-0.399191418
C	-6.881173155	2.573315666	-1.740163759
C	-5.214731392	4.631378604	-1.356832813
C	-5.679437725	6.909029608	-2.65836468
C	-7.719835503	7.155716347	-4.33076286
C	-9.3373995	5.082165214	-4.694359396
C	-8.936036787	2.797529782	-3.398373875
P	-2.402327576	4.087592901	0.593190703
C	-3.053043432	6.062337814	3.540014518
C	-5.596310562	5.399248031	4.751372434
P	-2.080885161	-1.767402272	-3.536318214
Fe	-1.793860327	-0.063952112	0.299891979
N	1.036987216	-0.219845069	0.721958531
C	0.263339006	5.918471073	-0.880296794
C	2.564396158	5.800542714	0.88970763
C	0.931606638	5.006109406	-3.53820416
C	-1.799576749	-0.137779932	-6.735036854
C	-1.701182488	-1.963060736	-8.989691781
C	0.172881595	-4.484522317	-3.951698915
C	2.858645415	-3.431035902	-4.290301934
C	-3.918328241	1.790774404	-7.134352993
C	0.060686665	-6.389302009	-1.784366343
P	-3.184664747	-2.399092365	3.507133283
C	-1.260256469	-1.868423251	6.44697834
C	-0.884913395	0.931710573	7.047119456
C	-6.346711361	-1.118322919	4.120784051
C	-7.590207849	0.146601174	2.118292289
C	-9.907989078	1.362621044	2.531855074
C	-11.00175501	1.326789947	4.953384157
C	-9.812588144	0.065667983	6.964608343
C	-7.498990769	-1.148592552	6.522913205
C	-3.691952279	-5.960271815	3.634028393
C	-5.764853346	-6.813454819	1.807938787
C	-4.24581967	-6.978184136	6.296886842
C	-2.906054864	8.926956653	3.083605973
C	1.28930156	-3.232431354	6.160864355
H	-5.85445849	6.524067828	6.489285529
H	-5.732830047	3.394388443	5.2716027
H	-7.181822914	5.846366683	3.470221263
H	-10.85092273	2.400056125	1.010859863
H	-6.540105934	-2.068976106	8.110738582
Cl	-13.09275965	-6.623822691	-2.780998458
Cl	-13.84013689	2.904223719	5.445824111
H	-10.20094954	1.19952823	-3.748092263
H	-2.346376565	-2.747108109	8.002262633
H	-4.380286913	8.505882206	-2.434477487
Cl	-11.85227727	5.304361102	-6.796101464
H	-1.863385241	-6.72981554	2.983648909
H	-10.89898225	-2.354162236	-0.374768597
H	-10.67538985	0.071894631	8.845311035
H	-5.903534678	-8.895660898	1.821180098
H	-5.390640329	-6.213789915	-0.142413541
H	-7.624096308	-6.05283816	2.369620196
H	-6.035983693	-6.215127841	7.0500542
H	-2.729675385	-6.608066155	7.675527094
H	-4.475068017	-9.051763615	6.18580874
H	-4.578664693	-6.094400797	-6.290223668
H	-3.469474821	-3.057212168	-9.167084152
H	-0.098443393	-3.290922157	-8.939413727
H	-1.508853721	-0.847510046	-10.74542121
H	3.453166484	-2.385773575	-2.583408693
H	3.039446852	-2.157112933	-5.930249736
H	4.19669435	-5.007823388	-4.571746406
H	0.193661024	1.125966861	8.824985141
H	-2.695384415	1.932148596	7.282940269
H	0.202206366	1.85704332	5.529593781
H	1.372392818	-7.966915305	-2.168364363
H	-1.843922952	-7.194034324	-1.544267189
H	0.642949081	-5.492736562	0.003193637
H	-1.520685297	5.504350819	4.845221903
H	-0.416100687	-5.440995861	-5.714161443
H	2.353757835	-2.447388096	4.543914519
H	1.093272709	-5.290059655	5.87971279
H	2.435242826	-2.940761574	7.88159795
H	0.022604904	0.874372503	-6.597217237
H	-4.380109278	9.569155513	1.752046357
H	-1.053374921	9.574883273	2.394577809
H	-3.256079387	9.912798431	4.891495626
H	-8.864125148	-8.012463374	-5.908317575
H	-0.408345251	7.892796467	-0.999122773
H	3.20727154	3.827687527	1.121121603
H	2.178761636	6.589369204	2.780439099
H	4.139161637	6.895013509	0.066648751
H	-3.589731323	2.841307177	-8.908129311
H	-4.035735036	3.165947009	-5.585198972
H	-5.77055465	0.845002379	-7.298265948
H	2.482177954	6.171036751	-4.310569246
H	-0.684129993	5.153171673	-4.845541266
H	1.578873744	3.026506008	-3.484254369
H	-8.042122626	8.914953112	-5.370662144

95
N(Cl-2)P3Fe+ S=4
C	13.67806452	19.58645391	30.87522241
C	12.99234149	22.08436383	31.43391994
C	14.73713508	24.08936326	31.09896598
C	17.18911899	23.49356852	30.23769684
C	17.90669525	21.00137501	29.68620673
C	16.12886169	19.05576212	30.00025653
N	10.41762932	22.62465354	32.33784776
Fe	9.400484227	26.52016523	31.06894012
P	13.64916116	27.35361382	31.62282263
C	15.26258477	29.3671397	29.17549312
C	14.5358509	32.13035961	29.7199081
C	8.498907227	21.11041599	31.01568953
C	7.511733192	18.94624115	32.18468168
C	5.614555868	17.53455904	30.97756998
C	4.693263355	18.25963373	28.59732196
C	5.706914343	20.41720586	27.43949432
C	7.619991823	21.87859344	28.58947015
P	8.825062619	24.83150029	27.13182423
C	5.971194433	26.35279408	25.6370792
C	6.86692651	28.68475392	24.15232327
C	10.18494167	22.5346251	35.1146
C	11.64790528	20.81065629	36.49687042
C	11.49425732	20.76712078	39.14965663
C	9.857569295	22.4067341	40.4430759
C	8.384255653	24.10658811	39.03967268
C	8.522462663	24.22499457	36.38097918
P	6.942201861	26.69893143	34.50500459
C	3.465967489	25.80124349	34.50335675
C	3.063582434	23.1152529	33.50783957
C	6.930865393	29.64958194	36.48774493
C	9.617572186	30.51516722	37.09791482
C	5.492494677	31.67989047	34.98278972
C	10.67785595	23.67434161	24.27464524
C	12.80367123	21.87772039	25.06366259
C	9.047938809	22.47317876	22.1984825
C	15.41682233	28.28372758	34.62402899
C	14.93677331	26.3440352	36.71929307
C	18.26349066	28.72117461	34.28207926
C	14.53665592	28.59994868	26.48604622
C	2.159684851	26.13152226	37.0725358
C	4.035993929	27.06896816	27.66935116
H	14.5270221	30.09436678	35.17402055
H	5.101249558	24.99071349	24.31308227
H	2.635107821	27.15154163	33.13470937
H	11.52996936	25.43229336	23.52905001
H	5.910534224	29.24659596	38.26692965
H	17.32551753	29.13629642	29.41352869
H	12.0396285	20.11375931	25.87261089
H	14.08260198	22.72983003	26.46254559
H	13.94361262	21.35807594	23.39381554
H	5.231419563	29.66215618	23.29779289
H	8.185645436	28.20630739	22.60987966
H	7.822237872	30.04874502	25.41695634
H	3.873214809	21.70211948	34.81113833
H	3.913876047	22.82343572	31.63420445
H	1.020355736	22.719994	33.34668562
H	18.56092977	25.01116411	29.91955389
H	15.8316928	24.51323828	36.27078169
H	12.9122908	25.99607803	37.02561201
H	15.75631163	27.01869955	38.51647554
H	15.39904189	33.39868332	28.30464307
H	15.16438704	32.77857536	31.59995695
H	12.46153632	32.38109225	29.61199151
H	12.96345136	19.53165752	35.54521757
H	4.937472663	21.00330442	25.61059091
H	8.154325115	18.37635266	34.06467194
H	10.69259581	30.80517593	35.33325454
H	10.64562667	29.13195194	38.26876457
H	9.574533673	32.32588201	38.13697696
H	19.8025252	20.56669265	28.98107999
H	12.48056019	28.81221595	26.19893068
H	15.04464077	26.62159628	26.07747988
H	15.51871636	29.81433772	25.10232639
H	10.26599391	22.00074156	20.5688715
H	7.538266837	23.72137311	21.48734832
H	8.188298612	20.68652207	22.84551339
H	4.893190711	28.34064991	29.09647233
H	3.298042646	25.39691957	28.66931864
H	2.416526978	28.07017908	26.81180855
H	12.30882188	18.04693182	31.05936488
Cl	16.92397152	15.95428879	29.25701591
H	5.49110006	33.48620032	36.02934461
H	3.506008896	31.16874034	34.61105224
H	6.423010944	32.01714045	33.14025193
H	0.150276691	25.58968676	36.89393401
H	2.200854424	28.08861902	37.78230749
H	2.999626543	24.88068986	38.51775488
Cl	13.38481871	18.66378757	40.82330392
Cl	4.368604626	14.90330248	32.49833275
H	7.154191338	25.42676969	40.0567195
H	19.09406309	29.27011927	36.11855481
H	18.71051482	30.24355499	32.93184916
H	19.24370105	26.98200107	33.67447562
H	9.767998166	22.36562689	42.51083313
H	3.191501776	17.16493427	27.68739804

95
N(Cl-3)P3Fe S=3
C	13.79092653	19.48678597	30.6840596
C	13.09729121	21.94505511	31.40042454
C	14.90426435	23.93334936	31.32261129
C	17.35725737	23.39288958	30.43504661
C	17.98839	20.93858697	29.62268358
C	16.23024171	18.9683774	29.75442773
P	13.7673692	27.19720119	31.94251516
C	15.51952705	29.22193881	29.55720646
C	14.81001993	31.98796497	30.09341814
C	15.590388	28.08028722	34.95433233
C	15.00398142	26.19802362	37.06945177
Fe	9.842415581	26.65617071	30.78739928
P	8.340058738	24.88447309	27.38922571
C	5.363889365	26.09633178	25.79048906
C	6.083597233	28.54592897	24.40444675
C	7.492208542	21.72714323	28.62964951
C	8.593659985	20.92628108	30.94538794
C	7.784071074	18.66418252	32.07558023
C	5.89116642	17.16924852	30.96562691
C	4.826305744	17.95515538	28.67135765
C	5.628297956	20.19701119	27.49580627
C	10.29258992	24.04099572	24.44972648
C	12.50140387	22.32211595	25.17559107
C	8.809098213	22.8695885	22.25052367
C	18.45961777	28.37699501	34.65914199
P	7.165888743	26.77272146	34.0049188
C	3.658218777	25.84472987	34.29799076
C	3.284478191	23.07592959	33.54442656
C	8.633799658	24.38609184	36.09754294
C	10.22431789	22.55337118	34.9499425
C	11.57430234	20.83639436	36.46230544
C	11.41097331	20.92233344	39.11192258
C	9.853239932	22.74495351	40.23778928
C	8.455337701	24.44967734	38.7541086
C	7.098748663	29.80266488	35.91664135
C	9.752090451	30.74180963	36.55392314
C	5.646341061	31.76754164	34.34128061
C	14.80220213	28.46846154	26.85945422
C	2.407420388	26.34280876	36.86795405
C	3.291048769	26.58434033	27.73902914
N	10.50153127	22.50634724	32.1913354
H	14.77661902	29.93753085	35.4665048
H	4.692433765	24.68723481	24.40084682
H	2.725523657	27.052571	32.8680331
H	11.06356417	25.89075037	23.84429035
H	6.060784459	29.44107901	37.69450892
H	17.57893548	28.97285401	29.80761596
H	11.81592083	20.43788136	25.75116197
H	13.60071992	23.09839466	26.75631108
H	13.79053535	22.05972747	23.55186657
H	4.382492223	29.47148281	23.61847941
H	7.413749002	28.222474	22.83022551
H	6.985603201	29.88731516	25.73383696
H	4.188243494	21.79807221	34.92647021
H	4.095059209	22.66166383	31.67880766
H	1.249173225	22.60546715	33.47938218
H	18.77961455	24.88659525	30.28387041
H	15.78279047	24.3133884	36.62525085
H	12.96277295	25.97329549	37.37895111
H	15.86536772	26.82831153	38.8659596
H	15.6981742	33.2643597	28.69742453
H	15.40092217	32.61975333	31.99230189
H	12.73470379	32.22650888	29.96193856
H	12.83524667	19.45903723	35.56751822
H	4.719755426	20.78513365	25.73373113
H	8.593718567	18.08246245	33.88805625
H	10.85789204	30.97323683	34.8002365
H	10.77334003	29.40095446	37.78138152
H	9.660758097	32.58106118	37.54404704
Cl	21.01696336	20.36900084	28.40422596
H	12.72397959	28.53453959	26.63088239
H	15.43134865	26.53469722	26.40950854
H	15.66561611	29.7698649	25.47132754
H	10.10514043	22.49641295	20.6521215
H	7.280220954	24.09052355	21.52977457
H	7.979181518	21.03188653	22.79538274
H	3.984260786	27.92067528	29.18523088
H	2.714434744	24.83371316	28.70997609
H	1.599335698	27.410436	26.83057353
H	12.38771039	17.96733089	30.74868446
H	16.74486516	17.06793652	29.11899976
H	5.587820023	33.60753396	35.33082436
H	3.67883002	31.19536091	33.94999013
H	6.597160545	32.06346708	32.50180418
H	0.400525564	25.75870575	36.78382533
H	2.433678132	28.34815779	37.43171416
H	3.29836012	25.21735969	38.38415314
H	12.49794378	19.61247166	40.28795962
H	5.243164211	15.42627852	31.8716372
H	7.300030953	25.88133953	39.70081415
H	19.29225945	28.94353113	36.49281507
H	19.00498518	29.82688172	33.26477166
H	19.3608414	26.57360668	34.11910172
Cl	9.680343219	22.94452559	43.53894431
Cl	2.430072535	16.15253429	27.2686763

97
N(Cl-3)P3FeN2 S=3
C	8.928761341	24.24679068	36.60457347
C	10.47610689	22.47162919	35.2947287
C	12.00766756	20.7959958	36.68447298
C	12.03833971	20.81404457	39.33452287
C	10.48321793	22.53993901	40.61064548
C	8.935008776	24.22371712	39.2710583
N	10.55704953	22.42623419	32.55846006
C	13.03724138	22.01431735	31.47194879
C	14.72163177	24.06610829	31.06598081
C	17.12330739	23.54383712	30.03311887
C	17.81561801	21.06766472	29.38463667
C	16.14817091	19.04089753	29.75704311
C	13.76602939	19.54400877	30.79959746
P	13.60155896	27.34993453	31.62195147
C	15.37035774	29.27590939	29.16611819
C	15.14888751	32.10050761	29.82171521
P	7.35138426	26.81311058	34.81916778
C	3.86403452	25.90291831	35.06824691
C	2.73213014	26.09986557	37.73452954
C	8.525478666	21.07749318	31.32098424
C	7.521898029	21.95522751	28.98157887
C	5.532008851	20.57703701	27.86406287
C	4.550868711	18.40656749	29.03011838
C	5.537589212	17.53360473	31.33008894
C	7.524347114	18.88226258	32.44816619
P	8.552864577	25.06520461	27.67972953
C	10.23161035	24.02348552	24.63123089
C	8.539498544	22.78839831	22.62415654
C	5.546809186	26.38806015	26.24031569
C	3.588057026	26.99944891	28.28107251
Fe	9.430374025	27.36134469	31.15243767
N	8.877425041	30.56798129	30.26686476
N	8.486094884	32.63718227	29.70376039
C	6.21113296	28.72752031	24.65052877
C	15.62292909	28.19038834	34.5310658
C	18.4631818	28.54952512	34.05457514
C	15.26364869	26.24747397	36.6425872
C	7.393782156	29.63023493	37.02294372
C	10.0878929	30.56637313	37.48156891
C	5.763061886	31.73684682	35.85633074
C	14.39590723	28.75372325	26.49633767
C	3.388594542	23.24963322	34.02186776
C	12.47049173	22.28643981	25.20092096
H	10.965871	25.82946844	23.87546894
H	6.554862805	29.04972618	38.84806201
H	14.81077771	30.01571638	35.15020055
H	2.925751479	27.2965611	33.82025854
H	17.38792007	28.73243171	29.25397912
H	4.74125673	24.93207718	24.97515538
H	4.250492963	21.80465413	35.25474209
H	4.165612134	22.99700896	32.11451993
H	1.336860297	22.86567488	33.93423926
H	5.721612633	33.3860694	37.13974391
H	3.788732713	31.15657239	35.52612188
H	6.554025656	32.37460482	34.03678147
H	16.15355474	24.42910767	36.13613493
H	13.26399151	25.8691508	37.03538757
H	16.15861731	26.91516712	38.4086421
H	4.663426469	21.22257124	26.10310834
H	11.82056767	20.46546758	25.98215264
H	13.79638028	23.12358282	26.56069419
H	13.52807129	21.87944382	23.44522176
H	4.481056559	29.49012496	23.7590826
H	7.564380962	28.29799879	23.12431036
H	7.026668839	30.24088481	25.82763918
H	12.42120767	17.99183875	31.06814266
H	7.805343721	25.58738696	40.33967198
H	13.24173432	19.48176119	35.66685168
H	12.36593318	29.21539658	26.35292069
H	14.64167178	26.7542475	25.96590289
H	15.43400183	29.91645663	25.10551058
Cl	2.050498364	16.79183997	27.59871697
H	4.38327079	28.29886428	29.70781763
H	2.944760235	25.27801801	29.25895098
H	1.916027342	27.91732669	27.4287739
H	0.718551355	25.5403101	37.6676408
H	2.806687395	28.01676597	38.54388791
H	3.683480636	24.79054425	39.05337319
H	11.0010199	31.0040526	35.66033212
H	11.25151822	29.15287121	38.47163234
H	10.05925977	32.30423709	38.64134297
H	8.288656297	18.25015675	34.26482229
H	4.757034053	15.84084097	32.22695863
H	16.2681723	33.23002148	28.46582537
H	15.85415409	32.54881112	31.73064663
H	13.17401031	32.75001215	29.70458998
H	19.40275174	29.07428884	35.84853751
H	18.90233903	30.04456494	32.67300014
H	19.35291399	26.774957	33.40882926
H	16.70255797	17.12046524	29.22286477
H	13.2515779	19.51804204	40.39761098
H	18.45874094	25.07259911	29.63720991
H	9.68703285	22.37707296	20.92510567
H	6.944475201	23.97973458	22.0067301
H	7.781673011	20.96295877	23.29366762
Cl	20.78971246	20.51752953	28.0572987
Cl	10.48303652	22.61726093	43.91309307

97
N(Cl-3)P3FeN2- S=4
C	9.029103909	24.44360376	36.37253778
C	10.44541963	22.47553525	35.13587643
C	11.91353275	20.79796867	36.59894398
C	11.94282161	20.89801455	39.24161637
C	10.49118124	22.79651846	40.44707834
C	9.079072047	24.53468667	39.04334064
N	10.55533366	22.3476367	32.41524149
C	13.02941225	21.9663202	31.35304911
C	14.8566149	23.99200457	31.22690422
C	17.26591746	23.45021253	30.20692454
C	17.880566	21.03632739	29.32217177
C	16.09519621	19.04146067	29.42868619
C	13.7197311	19.54268974	30.46433548
P	13.85530572	27.25471501	31.92858788
C	15.61543443	29.25867131	29.52205566
C	15.33705699	32.06396975	30.22370909
P	7.487208326	26.89578798	34.43691587
C	3.988805578	25.96194013	34.91439486
C	2.950259338	26.30424701	37.60369624
C	8.547962628	20.92766436	31.23487131
C	7.385389882	21.81394024	28.97947561
C	5.409569715	20.33667329	27.88763531
C	4.651885912	18.07359775	29.04897218
C	5.784616102	17.18745792	31.26480079
C	7.75539259	18.64791765	32.3517826
P	8.149538439	24.98200564	27.78526885
C	9.946118082	24.26276453	24.70913863
C	8.361567601	23.06335724	22.59450485
C	5.087972342	26.18257699	26.34994815
C	3.113163179	26.70618042	28.39216384
Fe	9.714796706	27.40439832	30.88408711
N	9.015868267	30.56887513	30.09016592
N	8.584988032	32.6411129	29.52715415
C	5.641019593	28.58785254	24.81626721
C	15.82047917	28.06260316	34.87442904
C	18.68660223	28.2338766	34.46051099
C	15.27146459	26.19839022	37.0117093
C	7.500769001	29.81463062	36.5459107
C	10.16631086	30.88910812	36.84423043
C	5.691458273	31.81507014	35.46117389
C	14.63470059	28.7437096	26.85067644
C	3.548890562	23.22957	34.0739864
C	12.24232053	22.59218238	25.24581329
H	10.61575577	26.14816319	24.08876611
H	6.806942823	29.24261997	38.43478079
H	15.10129664	29.95083641	35.41952243
H	2.950973654	27.24037765	33.62330562
H	17.64137392	28.74281953	29.59248576
H	4.343580872	24.70731882	25.06614002
H	4.540637734	21.89965444	35.34027866
H	4.240484973	22.87196011	32.15055511
H	1.508638293	22.76714834	34.12581403
H	5.554698793	33.44396494	36.7690987
H	3.760999092	31.08227592	35.16905246
H	6.377804915	32.5321683	33.62959274
H	15.97085601	24.2934329	36.52822853
H	13.2403945	26.02716214	37.40555657
H	16.22553441	26.80410225	38.77115393
H	4.381628618	21.00567981	26.22354248
H	11.64566596	20.68677152	25.84676699
H	13.44516901	23.35683927	26.75559298
H	13.41083268	22.38465076	23.52271376
H	3.870784622	29.30656263	23.96153085
H	6.998778371	28.26731153	23.26613998
H	6.408641466	30.09294949	26.03724383
H	12.29672007	18.03529111	30.54414806
H	8.084917364	26.038886	40.05963157
H	13.08744763	19.40002298	35.61534152
H	12.57450415	29.08258473	26.7550922
H	14.99336116	26.77465465	26.27845792
H	15.57245261	30.00212925	25.46835311
Cl	2.172608688	16.31154151	27.66310372
H	3.877956132	28.04985507	29.79255106
H	2.566631704	24.96307625	29.39065167
H	1.390400018	27.53824196	27.54622416
H	0.953982885	25.67281959	37.66559233
H	2.990304524	28.27587955	38.2765219
H	4.005108245	25.12484436	38.96637398
H	10.95668315	31.38462832	34.97991355
H	11.44208765	29.50860459	37.74255521
H	10.13473543	32.6111872	38.03317808
H	8.651009394	18.03265494	34.11112519
H	5.176553255	15.40131146	32.11208596
H	16.40659285	33.25158515	28.87360937
H	16.05781554	32.48742903	32.13456803
H	13.33982622	32.65747793	30.14479602
H	19.61483949	28.76408084	36.26105905
H	19.24821372	29.64731805	33.0354893
H	19.47274342	26.38421644	33.8965997
H	16.56913764	17.17170894	28.67918301
H	13.05599881	19.56065348	40.36125076
H	18.68341615	24.94646367	30.01952985
H	9.573448971	22.71036774	20.92376018
H	6.76852847	24.25025643	21.95985356
H	7.600639137	21.21462494	23.19945154
Cl	20.92156243	20.45808253	28.07102756
Cl	10.56381853	23.03918198	43.77604635

97
N(Cl-3)P3FeN2+ S=4
C	8.952027649	24.34082156	36.47664657
C	10.52498277	22.58840293	35.18301565
C	12.0327499	20.9014463	36.58907205
C	12.00623515	20.90369507	39.23426912
C	10.43694232	22.62665854	40.50775745
C	8.925898406	24.32767851	39.14030059
N	10.59684717	22.52094915	32.44748967
C	13.07241108	22.03569394	31.38565634
C	14.86269793	24.01836058	31.09978234
C	17.25755353	23.45191706	30.08097618
C	17.8729882	20.97717329	29.3421783
C	16.10121121	19.01722493	29.6086278
C	13.72397542	19.56632077	30.62928589
P	13.9373066	27.31187355	31.77918424
C	15.59828139	29.27388171	29.31273826
C	15.39615628	32.08782187	30.01178197
P	7.231486806	26.788238	34.6827579
C	3.784382563	25.82657338	35.03233833
C	2.731105908	26.14433839	37.71937772
C	8.562927369	21.1000395	31.29064279
C	7.435688723	21.93151144	28.999416
C	5.478969908	20.47994099	27.92247997
C	4.634033669	18.25327291	29.09549156
C	5.733533025	17.43605706	31.37074829
C	7.684949269	18.86423838	32.44208694
P	8.331774179	25.01200693	27.63676094
C	10.11162597	24.13499259	24.63672999
C	8.442959995	22.9475775	22.57981412
C	5.30555163	26.33901041	26.30662051
C	3.415547706	26.95968718	28.40843061
Fe	9.592340563	27.53714025	31.03339438
N	8.927119169	30.79337648	30.11918456
N	8.518609512	32.82925403	29.5458322
C	5.889966444	28.66073361	24.66061235
C	15.82356887	28.12397391	34.73179629
C	18.68538525	28.31916561	34.28932825
C	15.29992954	26.25421273	36.87517847
C	7.368701711	29.68955154	36.74938318
C	10.07132756	30.68800535	37.02132989
C	5.574091162	31.72659883	35.71201991
C	14.55601428	28.75305429	26.66509211
C	3.34334694	23.11315342	34.12956325
C	12.35290163	22.3899779	25.18345989
H	10.82725391	25.98158383	23.96321459
H	6.687576382	29.10603057	38.6368681
H	15.08154523	30.00564981	35.26444773
H	2.790881725	27.14839523	33.75078276
H	17.61449067	28.72641482	29.35366973
H	4.474812904	24.85426771	25.09344468
H	4.300961879	21.75255816	35.38703804
H	4.024211486	22.78439965	32.19644522
H	1.30109912	22.68270971	34.17009787
H	5.540121445	33.35329399	37.02103698
H	3.610200836	31.06156074	35.50567316
H	6.207287367	32.43848135	33.86175315
H	16.0609695	24.36796558	36.41612809
H	13.27557364	26.04021259	37.27846115
H	16.24083741	26.90386656	38.62078275
H	4.534838165	21.09715011	26.18963701
H	11.6971232	20.5337963	25.86899017
H	13.66233822	23.16363178	26.59650828
H	13.43021371	22.06564798	23.42498657
H	4.114245598	29.38978617	23.839241
H	7.175044466	28.23549988	23.07776641
H	6.732871228	30.20375736	25.77498196
H	12.32390001	18.0510382	30.80745872
H	7.786937788	25.69290549	40.19687671
H	13.28286043	19.58614966	35.59117949
H	12.51058983	29.16791532	26.5651426
H	14.85524107	26.77408584	26.09586313
H	15.51681908	29.96732805	25.26629226
Cl	2.184655692	16.53192137	27.73522701
H	4.204608523	28.35167835	29.75083725
H	2.864301365	25.25449281	29.46811343
H	1.682974977	27.78548616	27.5891833
H	0.715781016	25.5945358	37.71361027
H	2.822801089	28.0937364	38.44103956
H	3.696519747	24.88288761	39.07212683
H	10.87453675	31.2099307	35.16674889
H	11.32413472	29.28607989	37.9158431
H	10.08007699	32.4002673	38.21568783
H	8.522294478	18.25049123	34.23243238
H	5.058050419	15.7066723	32.2836353
H	16.45448607	33.22622313	28.61858138
H	16.18834837	32.52150457	31.88874301
H	13.42235812	32.75000081	29.98029724
H	19.60348412	28.86620542	36.08410132
H	19.22897064	29.7402888	32.86950709
H	19.49651995	26.47872165	33.73662115
H	16.58483748	17.0956418	29.01189386
H	13.19265435	19.59319456	40.31023004
H	18.6626953	24.93832273	29.77711389
H	9.61630229	22.59175341	20.88887395
H	6.853016236	24.14665976	21.97029996
H	7.690788523	21.09852772	23.1872269
Cl	20.83341993	20.36210145	28.04807873
Cl	10.39076308	22.69515355	43.79624375

98
N(Cl-3)P3FeNH2 S=4
C	-9.561313149	-3.221744953	-1.703281974
C	-7.211578541	-1.994963093	-1.937696832
C	-5.338971437	-2.993044627	-3.587994665
C	-5.920651817	-5.193592915	-4.975119787
C	-8.266387765	-6.403590228	-4.700007788
C	-10.10890476	-5.42823643	-3.060326436
N	-6.714187505	0.21984318	-0.46396934
Fe	-1.156761838	-0.074893626	0.355174027
N	2.407569676	-0.332714632	0.893383148
P	-2.095568333	-1.658695776	-3.546311086
C	0.003851262	-4.505460482	-4.165341903
C	2.684038499	-3.562787608	-4.774548035
C	-1.909999116	-0.133962686	-6.839345957
C	-1.924623706	-1.969047388	-9.086254896
C	-3.989489658	1.837560244	-7.203550985
C	0.03409066	-6.320859908	-1.915997107
P	-2.408316118	4.017759961	0.706457108
C	-3.213596454	6.183811299	3.521943067
C	-5.725645308	5.442309221	4.75098315
C	-5.21088391	4.581418024	-1.322636329
C	-6.960343231	2.587586877	-1.761508216
C	-8.941959188	2.927635536	-3.505906851
C	-9.233676212	5.197383706	-4.839562173
C	-7.508356251	7.162867071	-4.400548556
C	-5.534525966	6.867844917	-2.651007976
C	0.183040763	5.998729632	-0.785166091
C	2.40899453	6.127259355	1.08229718
C	1.003465364	4.891153586	-3.331791265
P	-3.057924594	-2.314434524	3.451204949
C	-1.372766984	-1.803373209	6.577985494
C	-0.972829124	1.001097537	7.147390214
C	-6.294150519	-1.074685363	4.043360081
C	-7.659857485	0.15939273	2.083661168
C	-9.983162383	1.340573609	2.628147959
C	-11.00432125	1.328532274	5.070787173
C	-9.666168383	0.092579573	6.998598847
C	-7.352051334	-1.102222452	6.490636683
C	-3.656593613	-5.888392303	3.699518742
C	-5.669756658	-6.720654148	1.798057409
C	-4.327136475	-6.906178011	6.331561427
C	-3.252275368	9.029597128	2.953224318
C	1.18373012	-3.181490007	6.496302082
H	3.252398201	-2.042608758	1.232588989
H	-6.047684877	6.584081751	6.470446849
H	-5.78883775	3.441419947	5.300320868
H	-7.32054582	5.795066288	3.450535986
H	-10.9922459	2.318452081	1.105378295
H	-6.344294402	-1.986393185	8.066048449
H	-11.92817435	-6.39164338	-2.850290935
H	-12.8035673	2.262047536	5.4848205
H	-10.25505618	1.36333725	-3.854206054
H	-2.555155398	-2.642524996	8.082787643
H	-4.198357309	8.428543274	-2.407596132
H	-10.76378368	5.443911708	-6.211253902
H	-1.818492907	-6.698704979	3.115718089
H	-10.97127183	-2.459028809	-0.390502457
Cl	-10.87122973	0.063428658	10.08717858
H	-5.807929653	-8.804689482	1.742833942
H	-5.254791696	-6.055729441	-0.124515945
H	-7.543716807	-5.970859951	2.328435505
H	-6.147437851	-6.132486338	7.000887306
H	-2.876771668	-6.517956454	7.776211703
H	-4.555043116	-8.983720246	6.230357144
H	-4.51671947	-6.055527241	-6.225162287
H	-3.737050593	-2.998116652	-9.212203254
H	-0.380503916	-3.366981745	-9.045627674
H	-1.722315296	-0.884837806	-10.86388815
H	3.383206933	-2.400086361	-3.186745335
H	2.762452685	-2.413252083	-6.512891988
H	3.972501021	-5.187564689	-5.031460082
H	0.029836886	1.222811546	8.970015952
H	-2.773477347	2.035314415	7.278981293
H	0.192292862	1.864602225	5.649430764
H	1.355413629	-7.899161065	-2.2778173
H	-1.84469774	-7.13375584	-1.546300534
H	0.657762645	-5.323311276	-0.195611221
H	-1.665196434	5.772697599	4.865311581
H	-0.755329205	-5.513824016	-5.831322573
H	2.399268109	-2.275409789	5.059443147
H	1.006335858	-5.213266854	6.05063474
H	2.141329941	-3.023138516	8.348645654
H	-0.062574502	0.847426898	-6.781374828
H	-4.79535392	9.509128362	1.628590549
H	-1.468995618	9.760594219	2.169428279
H	-3.617691711	10.08416258	4.722011759
Cl	-8.877493071	-9.180644827	-6.405585779
H	-0.548986229	7.927739393	-1.11216997
H	2.957568798	4.211651532	1.704224947
H	1.966766489	7.240343953	2.7894701
H	4.062376395	7.023936295	0.170304009
H	-3.692402034	2.880968749	-8.990451451
H	-4.046073728	3.219649247	-5.656919748
H	-5.862244162	0.925640773	-7.310197679
H	2.59674638	5.990429955	-4.120750036
H	-0.550785248	4.930658311	-4.719636373
H	1.617172823	2.908485052	-3.106004896
Cl	-7.797877413	10.01692234	-6.064605485
H	3.74389896	0.768313513	0.025229734

98
N(Cl-3)P3FeNH2+ S=5
C	-9.498545896	-3.195268	-1.699891805
C	-7.115916825	-2.02934288	-1.936589452
C	-5.303191362	-3.080266826	-3.617786197
C	-5.940518508	-5.252019468	-5.020699982
C	-8.326396018	-6.38508225	-4.755807621
C	-10.12060028	-5.358864584	-3.088307611
N	-6.533336935	0.202622105	-0.46010296
C	-6.862723759	2.577047875	-1.773870804
C	-5.21543626	4.651712057	-1.316781957
C	-5.618482719	6.933346604	-2.631054358
C	-7.608224498	7.169503789	-4.370813716
C	-9.238646191	5.123540768	-4.828433576
C	-8.850643842	2.854482348	-3.526695728
P	-2.439341642	4.285184555	0.759870217
C	-3.213938494	6.306000991	3.633383997
C	-5.719928887	5.525780314	4.849974564
P	-2.082455523	-1.772049108	-3.715008827
Fe	-1.108753345	-0.035789523	0.304293151
N	2.360560849	-0.354259399	0.995923467
C	0.124534842	6.184111766	-0.823499186
C	2.438117099	6.293719661	0.930021158
C	0.824744515	5.048537537	-3.394348759
C	-1.887721135	-0.187874683	-6.934499337
C	-1.980595505	-2.043515826	-9.163949097
C	0.098913935	-4.552682848	-4.149485211
C	2.747801639	-3.556101757	-4.824026734
C	-3.934613901	1.827266906	-7.265705967
C	0.134053393	-6.264695357	-1.814229685
P	-3.106883619	-2.492078229	3.494457
C	-1.335427885	-1.908011124	6.532809701
C	-0.847220918	0.91606931	6.930273909
C	-6.253134013	-1.088790279	4.066099156
C	-7.54942	0.170217082	2.082973308
C	-9.864247587	1.387391574	2.590007617
C	-10.93073343	1.368311009	5.010331054
C	-9.649440528	0.114043083	6.969262739
C	-7.334752781	-1.09830505	6.500933801
C	-3.741893961	-6.028301956	3.72161342
C	-5.737958764	-6.868540336	1.804896328
C	-4.475366593	-6.967775524	6.368558485
C	-3.221673143	9.156809711	3.090817167
C	1.135139591	-3.43726066	6.519504139
H	3.543274296	-1.715958257	0.293355416
H	-6.029466028	6.63811658	6.587798842
H	-5.771180149	3.514996434	5.366017197
H	-7.319107738	5.90138417	3.564582848
H	-10.8333256	2.397304684	1.062969061
H	-6.359867635	-1.992417632	8.09136322
H	-11.97252433	-6.258430915	-2.880736313
H	-12.72828439	2.319803236	5.389011385
H	-10.09749837	1.245193462	-3.903873726
H	-2.545793694	-2.595790179	8.09087756
H	-4.343696146	8.541696296	-2.373582952
H	-10.78157734	5.314473027	-6.19484919
H	-1.896869299	-6.858335815	3.188878836
H	-10.88273816	-2.416415484	-0.372277938
Cl	-10.9071572	0.089144051	10.0095354
H	-5.88944299	-8.949975407	1.798418347
H	-5.300574091	-6.251206492	-0.128055402
H	-7.610673583	-6.09852229	2.302952548
H	-6.315122699	-6.186026058	6.966407363
H	-3.063125121	-6.543155952	7.839901143
H	-4.69123001	-9.045351774	6.312673614
H	-4.563059335	-6.140100044	-6.283065385
H	-3.841497646	-2.977378797	-9.294060521
H	-0.507172259	-3.513957084	-9.106764094
H	-1.712588875	-0.979439386	-10.94140093
H	3.399488814	-2.122835191	-3.454710391
H	2.814454169	-2.685890431	-6.71567094
H	4.117864424	-5.130957943	-4.818582433
H	0.171766657	1.219725623	8.728614777
H	-2.62096322	2.004124485	7.013244225
H	0.332542667	1.696734073	5.395963687
H	1.4531068	-7.852853326	-2.122529055
H	-1.743601171	-7.072581625	-1.424432096
H	0.762062299	-5.2238531	-0.11868614
H	-1.652346296	5.864647894	4.952783224
H	-0.630841606	-5.658990888	-5.767665259
H	2.290540826	-2.923304284	4.858873284
H	0.810794557	-5.496247674	6.477652375
H	2.240113485	-3.013814607	8.241050317
H	-0.015076235	0.743575108	-6.883306656
H	-4.756380208	9.675206943	1.773993636
H	-1.421293261	9.871623188	2.331323006
H	-3.57843454	10.18043278	4.875954519
Cl	-9.036861235	-9.095378494	-6.478430942
H	-0.614440673	8.115680216	-1.115448645
H	3.227378226	4.380105499	1.174872973
H	2.014019091	7.090791026	2.809346239
H	3.918507765	7.485964886	0.067030476
H	-3.641192345	2.836119879	-9.070169548
H	-3.929636363	3.235020279	-5.740088485
H	-5.827492098	0.955923634	-7.333235331
H	2.375398978	6.147736427	-4.258046198
H	-0.782495908	5.073455466	-4.719575902
H	1.492080512	3.081064291	-3.164747033
Cl	-8.022301289	10.00320671	-5.988527001
H	3.299072546	0.533596299	2.436620436

99
N(Cl-3)P3FeNH3+ S=4
C	-9.509156708	-3.196248768	-1.728887763
C	-7.134806528	-2.007284107	-1.921741874
C	-5.278199734	-3.020309596	-3.576454107
C	-5.880555608	-5.184410736	-5.006961673
C	-8.257264167	-6.347009938	-4.785196642
C	-10.0893631	-5.358588684	-3.138799204
N	-6.598817835	0.216027823	-0.421938051
C	-6.933643291	2.589480383	-1.737406649
C	-5.230482259	4.625117941	-1.335505364
C	-5.61847138	6.905340863	-2.654545544
C	-7.634735466	7.162438103	-4.362202234
C	-9.315312381	5.149448913	-4.772595948
C	-8.948796218	2.885077014	-3.452393586
P	-2.403074018	4.135890522	0.65324242
C	-3.138088667	6.209118512	3.526136369
C	-5.603782539	5.404726347	4.809422931
P	-2.048364863	-1.683065684	-3.582673196
Fe	-1.28177667	-0.048779501	0.366519943
N	2.698538368	-0.339931496	0.9654762
C	0.120298076	6.131199434	-0.916706148
C	2.408348243	6.368906195	0.85521068
C	0.872303253	5.058445371	-3.498287475
C	-1.872516398	-0.142855737	-6.848964663
C	-1.954761059	-1.9824909	-9.091933524
C	0.062211674	-4.526818167	-4.131848397
C	2.745486724	-3.644561727	-4.815061874
C	-3.941551086	1.851268317	-7.174500225
C	0.068733119	-6.327286866	-1.866586437
P	-3.129180498	-2.407579125	3.497312377
C	-1.399754163	-1.874942806	6.58808797
C	-0.880402619	0.9302158	7.067522829
C	-6.316761092	-1.098361741	4.090882914
C	-7.625405888	0.158247556	2.112196033
C	-9.940174893	1.367581575	2.630668854
C	-10.99320966	1.351267569	5.058587101
C	-9.703070955	0.094992753	7.008253458
C	-7.392812726	-1.121512776	6.527236899
C	-3.727123862	-5.964147644	3.71837065
C	-5.702766394	-6.811708712	1.783684152
C	-4.484947505	-6.932800473	6.348523609
C	-3.232123329	9.060530055	2.988299525
C	1.050122702	-3.436572799	6.645492181
H	3.308379448	-2.172497194	0.759955255
H	-5.880808832	6.499981379	6.56379932
H	-5.635214354	3.388358327	5.302760504
H	-7.237736131	5.778238276	3.567629086
H	-10.91831982	2.375451891	1.108418864
H	-6.416351549	-2.019807322	8.114164655
H	-11.93318023	-6.281402426	-2.964515432
H	-12.78850051	2.303307816	5.446415595
H	-10.23174641	1.295736077	-3.792423348
H	-2.638452636	-2.579512078	8.114440555
H	-4.312460862	8.494307634	-2.437860096
H	-10.87670427	5.358622699	-6.114823067
H	-1.876384667	-6.789120816	3.193939523
H	-10.91907193	-2.439116764	-0.415095353
Cl	-10.94421851	0.065424209	10.05797664
H	-5.833902049	-8.894619659	1.759280229
H	-5.264108046	-6.170430149	-0.140172326
H	-7.585538336	-6.064478873	2.277870213
H	-6.334465936	-6.162262752	6.929837382
H	-3.097387745	-6.519033598	7.846806202
H	-4.694947101	-9.010412628	6.271821515
H	-4.483711624	-6.054121284	-6.259266174
H	-3.7975823	-2.95362494	-9.208516398
H	-0.452120757	-3.424724216	-9.073194999
H	-1.73381239	-0.900193721	-10.86564748
H	3.595723645	-2.499261078	-3.293074556
H	2.806003314	-2.49731466	-6.553343465
H	3.985918076	-5.296700153	-5.114094027
H	0.203362878	1.173977243	8.837298596
H	-2.642893492	2.022668367	7.2449889
H	0.228556707	1.77741782	5.512780888
H	1.387285749	-7.911916716	-2.198522502
H	-1.816450113	-7.135089987	-1.52045286
H	0.653737528	-5.35543662	-0.113249398
H	-1.543216501	5.810257796	4.820528851
H	-0.704916981	-5.558075733	-5.779215265
H	2.388602495	-2.825537413	5.167473121
H	0.726756546	-5.478418107	6.384246991
H	2.01409468	-3.186953205	8.482296534
H	-0.011466858	0.813646153	-6.820775618
H	-4.815233839	9.533664566	1.712311086
H	-1.479942801	9.83572595	2.175501858
H	-3.56987597	10.08071761	4.779627619
Cl	-8.90634352	-9.054979929	-6.542415179
H	-0.672600774	8.039696218	-1.211163274
H	3.231017839	4.503241944	1.291285772
H	1.94446961	7.274835234	2.673081867
H	3.904041912	7.513159935	-0.047271499
H	-3.657186987	2.886794775	-8.965450374
H	-3.969473679	3.234517612	-5.627602537
H	-5.821991106	0.953633286	-7.258836813
H	2.45563675	6.149826465	-4.312086697
H	-0.711916526	5.135104002	-4.849071275
H	1.463169592	3.059821879	-3.346400737
Cl	-8.020129993	9.993041872	-5.999725518
H	3.759351251	0.723509996	-0.264833779
H	3.229591096	0.209309846	2.750143009

97
N(Cl-3)P3FeNH S=5
C	-6.196024599	-1.062035536	4.008762975
C	-7.573937307	0.16884514	2.056834616
C	-9.887368386	1.364765883	2.617567383
C	-10.88930307	1.355364496	5.06839289
C	-9.528541519	0.134695899	6.990216022
C	-7.213995501	-1.053677277	6.472980972
N	-6.649562651	0.213618422	-0.51302663
C	-6.918648314	2.595206253	-1.795030068
C	-5.274010211	4.660331098	-1.249454794
C	-5.603187275	6.939089482	-2.590835317
C	-7.50560292	7.18391673	-4.420976496
C	-9.13618902	5.16016744	-4.955493092
C	-8.826364641	2.889754086	-3.633172347
P	-2.535407759	4.204827731	0.890894378
C	0.065696329	6.105121213	-0.660856126
C	0.805446632	4.952271109	-3.213517085
P	-3.032496439	-2.419913367	3.330392867
C	-3.739225668	-5.96617532	3.667777012
C	-4.379421418	-6.898891227	6.339180803
Fe	-1.177883307	0.009826576	0.178662268
N	2.077693413	-0.436836652	0.667515521
P	-2.067097719	-1.860962612	-3.616075995
C	-1.801893553	-0.275605218	-6.848732227
C	-3.836399165	1.747962659	-7.197753305
C	-5.344062359	-3.085149879	-3.637382657
C	-5.981036126	-5.275669391	-5.016680534
C	-8.366998674	-6.404436825	-4.755550618
C	-10.18615299	-5.368394473	-3.126997864
C	-9.576967641	-3.179286586	-1.767818011
C	-7.19157768	-2.017144698	-1.992156849
C	0.03064002	-4.702664743	-4.116473586
C	-0.044979261	-6.491685481	-1.846120703
C	2.736769417	-3.735019137	-4.55412093
C	-3.3162974	6.337646345	3.70250073
C	-3.347870944	9.180053343	3.131523758
C	-5.793917334	5.550480924	4.966665153
C	2.342595223	6.133130734	1.141260414
C	-1.210261874	-1.889049612	6.361936885
C	1.267246566	-3.399356533	6.187619097
C	-0.66524974	0.922895001	6.756810278
C	-5.814966994	-6.791516988	1.8326205
C	-1.82419988	-2.08289016	-9.11596895
H	3.762516542	-0.090415837	1.565670227
H	-6.101171686	6.672762819	6.700853598
H	-5.804692553	3.542885012	5.499866499
H	-7.416445641	5.884459782	3.698101448
H	-10.90361964	2.347542526	1.102640081
H	-6.176276961	-1.917335033	8.040998239
H	-12.03673155	-6.271564512	-2.92477827
H	-12.68639105	2.287638207	5.494004569
H	-10.06117973	1.28384592	-4.061771683
H	-2.355093871	-2.598556738	7.961665646
H	-4.320080238	8.532141841	-2.28320491
H	-10.6102869	5.364220067	-6.394014986
H	-1.934994524	-6.833446232	3.064364781
H	-10.96933864	-2.375000246	-0.46341376
Cl	-10.7092254	0.119988161	10.08299095
H	-6.016391012	-8.871132253	1.848053893
H	-5.41795821	-6.204169319	-0.11854441
H	-7.655218208	-5.970848613	2.375508583
H	-6.184434909	-6.092051867	7.009854056
H	-2.905238502	-6.477024986	7.75056245
H	-4.620771571	-8.977225257	6.305810129
H	-4.58689823	-6.179852323	-6.249757072
H	-3.652657313	-3.079941794	-9.267456956
H	-0.304631412	-3.50688195	-9.063188899
H	-1.582120293	-0.986886797	-10.88080875
H	3.310726487	-2.583263184	-2.896107345
H	2.918285171	-2.573043545	-6.277127866
H	4.037981921	-5.358530102	-4.744246276
H	0.449858755	1.200002551	8.50447814
H	-2.417861125	2.038364433	6.927983561
H	0.441831198	1.642557515	5.13911589
H	1.2427954	-8.104077297	-2.174955727
H	-1.951342544	-7.259105154	-1.512988442
H	0.594275405	-5.472841526	-0.142373857
H	-1.73884662	5.925156924	5.013874291
H	-0.654986637	-5.714197348	-5.815705877
H	2.276549294	-2.840641994	4.440366976
H	0.958374609	-5.462663461	6.142299685
H	2.483362812	-2.973684383	7.833859688
H	0.065254133	0.662551211	-6.733863334
H	-4.887837117	9.667685833	1.807133764
H	-1.553558973	9.887436416	2.347623784
H	-3.703719603	10.23635734	4.900757174
Cl	-9.06394101	-9.153260806	-6.461395061
H	-0.625688323	8.054124277	-0.964905502
H	2.950716651	4.161003092	1.472194924
H	1.923950964	7.026844584	2.979208052
H	3.92903354	7.180073027	0.274388235
H	-3.491267143	2.823755401	-8.956109458
H	-3.887862077	3.097686322	-5.620126781
H	-5.726002467	0.877749443	-7.350514986
H	2.375329059	6.041556495	-4.06013518
H	-0.783232901	4.971599228	-4.563136813
H	1.456757751	2.981173367	-2.934763583
Cl	-7.821451746	10.03401302	-6.073224526

97
N(Cl-3)P3FeNH+ S=4
C	-6.328619123	-1.072092658	4.296063709
C	-7.534077314	0.028192824	2.174842344
C	-9.918879569	1.158963369	2.468770347
C	-11.12642591	1.208542224	4.826587313
C	-9.931336644	0.103192275	6.923962224
C	-7.546445571	-1.038381834	6.660024175
N	-6.271316958	0.007874489	-0.325947523
C	-6.703055129	2.414251748	-1.688319123
C	-5.038225302	4.471902725	-1.298633027
C	-5.46715345	6.746431902	-2.608642206
C	-7.54479962	6.984185906	-4.247386253
C	-9.213365435	4.949251326	-4.610236348
C	-8.769674746	2.669077537	-3.338499792
P	-2.342861674	3.996889826	0.852109639
C	0.436262175	5.610328551	-0.656409601
C	1.077644674	4.475192739	-3.237762272
P	-3.080903664	-2.242303677	3.879471693
C	-3.383265515	-5.802704561	4.013275641
C	-4.072662175	-6.829443792	6.639533874
Fe	-2.05142811	-0.418802996	0.282823972
N	1.083895888	-0.99238212	0.800909399
P	-2.149448204	-1.557408345	-4.051979122
C	-2.053236577	0.047626768	-7.270592799
C	-4.135968	2.033706258	-7.516897814
C	-5.318656881	-3.018947103	-3.822524796
C	-6.011490953	-5.109303571	-5.313312735
C	-8.324056537	-6.353992476	-4.911190352
C	-9.978589246	-5.518805334	-3.011095291
C	-9.305096521	-3.432734765	-1.524767105
C	-6.992706681	-2.182231173	-1.898197776
C	0.040319197	-4.316376375	-4.552144277
C	-0.201083868	-6.313650603	-2.471038018
C	2.73971928	-3.267058696	-4.791064241
C	-3.156160118	6.23576554	3.559240592
C	-2.909754948	9.059921563	2.946776572
C	-5.791426675	5.665693747	4.623014676
C	2.666858999	5.397732471	1.196978989
C	-1.336998247	-1.492936558	6.86975165
C	1.271619392	-2.769894427	6.856105938
C	-1.105336721	1.356139283	7.266297451
C	-5.258240446	-6.753535383	2.026279634
C	-2.095165821	-1.758968424	-9.537716139
H	2.1002095	-2.581439598	1.293353133
H	-6.157829455	6.874056446	6.285077943
H	-6.002904037	3.687210956	5.225640781
H	-7.275857576	6.069711525	3.211296657
H	-10.83821055	2.071861718	0.856565613
H	-6.628307011	-1.827820596	8.338482706
H	-11.76989655	-6.504658451	-2.693878303
H	-12.97228961	2.115189359	5.046237741
H	-10.02628215	1.059117799	-3.678393494
H	-2.490838569	-2.311677413	8.410732606
H	-4.161229859	8.338344756	-2.409043663
H	-10.81625571	5.144125554	-5.904364268
H	-1.462954163	-6.461497106	3.496282476
H	-10.58713208	-2.819246514	-0.022400814
Cl	-11.37414444	0.186791869	9.874293371
H	-5.231287283	-8.839127851	1.95758242
H	-4.817121675	-6.046804265	0.124124771
H	-7.202430377	-6.158649596	2.49075731
H	-5.941433136	-6.133510569	7.256879056
H	-2.6745105	-6.364130857	8.112295716
H	-4.199545946	-8.912755361	6.549696294
H	-4.728034316	-5.836056337	-6.764357844
H	-3.882867531	-2.831703589	-9.639774578
H	-0.503937048	-3.103094718	-9.567781682
H	-1.968699679	-0.634082486	-11.29408241
H	3.269607936	-2.23600711	-3.054661037
H	2.948628504	-1.96951793	-6.410935594
H	4.089936161	-4.834607311	-5.067716368
H	-0.15836283	1.749213658	9.085757899
H	-2.965647377	2.290017372	7.299709699
H	0.043758498	2.190990054	5.741906402
H	1.306581215	-7.743277556	-2.678242709
H	-2.029306975	-7.307276163	-2.558350924
H	-0.018434278	-5.443635808	-0.58416915
H	-1.731676999	5.745617824	5.006891753
H	-0.507674926	-5.196482307	-6.366428764
H	2.463182427	-1.938736181	5.360729743
H	1.177460008	-4.833082302	6.563992072
H	2.21958161	-2.443574628	8.68857526
H	-0.202956587	1.021383747	-7.213755506
H	-4.32261814	9.671720399	1.537535985
H	-1.016255031	9.60077819	2.27298716
H	-3.272875273	10.16416035	4.682896317
Cl	-9.106535437	-8.963167585	-6.749602863
H	-0.0696931	7.621407228	-0.917535737
H	3.069667353	3.385858219	1.595767895
H	2.30659405	6.382995993	3.000660223
H	4.376552814	6.249590776	0.355538744
H	-3.922627368	3.057240513	-9.324184645
H	-4.069207755	3.434511108	-5.985114155
H	-6.023636222	1.147895243	-7.513415048
H	2.692752026	5.499535797	-4.075723531
H	-0.527775943	4.626718539	-4.559610584
H	1.608814565	2.468519013	-3.041621927
Cl	-8.020211251	9.804173193	-5.867597756

96
N(Cl-3)P3FeN S=2
C	-6.359810943	-1.098257806	4.106442919
C	-7.629081405	0.152548142	2.082778666
C	-9.95896633	1.349086825	2.552781901
C	-11.05823325	1.330234918	4.96033457
C	-9.799807926	0.074050808	6.946531223
C	-7.477139865	-1.130105361	6.523128634
N	-6.487367457	0.223036817	-0.436749725
C	-6.937324477	2.628301027	-1.732179666
C	-5.238919886	4.664460149	-1.341607289
C	-5.618924915	6.947260657	-2.681105644
C	-7.659292457	7.173122615	-4.363215127
C	-9.367485829	5.180712542	-4.725088233
C	-8.986830735	2.903838215	-3.392665013
P	-2.431412351	4.07704256	0.610169892
C	0.217464014	5.96845244	-0.849475361
C	0.905377239	5.036259987	-3.497386076
P	-3.188294911	-2.329680834	3.482118979
C	-3.68428566	-5.904844258	3.642600191
C	-4.235462081	-6.934153517	6.300301577
Fe	-1.835247219	-0.051634877	0.280715038
N	1.075936361	-0.250469971	0.6348894
P	-2.079445189	-1.840636718	-3.490498024
C	-1.795670685	-0.203827751	-6.697221544
C	-3.894674539	1.751713765	-7.053894124
C	-5.287374354	-3.118520553	-3.573217006
C	-5.933728722	-5.314826406	-4.949304239
C	-8.354613409	-6.362483016	-4.749169013
C	-10.2049123	-5.245877858	-3.186282352
C	-9.568446865	-3.066704262	-1.819057935
C	-7.15238476	-1.978530034	-1.990206652
C	0.143821387	-4.586459813	-3.995293007
C	0.051933454	-6.45953557	-1.797991269
C	2.834039291	-3.553049849	-4.372066604
C	-3.10391297	6.09679697	3.538699269
C	-3.037910505	8.959331441	3.062433481
C	-5.619588209	5.376754621	4.770704332
C	2.512918129	5.848951828	0.929862421
C	-1.255437667	-1.829901184	6.434715907
C	1.296639366	-3.180031138	6.109896551
C	-0.873301028	0.971169945	7.026946629
C	-5.761321448	-6.744147223	1.816693888
C	-1.758159621	-2.008673056	-8.968487164
H	-5.885359292	6.461039792	6.535572481
H	-5.718335848	3.357153279	5.243290823
H	-7.222106206	5.811015576	3.506422746
H	-10.89873281	2.377555156	1.019546934
H	-6.507162338	-2.02492848	8.117798599
H	-12.08629529	-6.090878348	-3.032664625
H	-12.85246585	2.295707338	5.31548592
H	-10.25532452	1.303425373	-3.724935559
H	-2.321997208	-2.710224434	8.00345316
H	-4.287202783	8.519442881	-2.499514301
H	-10.95160734	5.393340747	-6.038504588
H	-1.860121684	-6.676859745	2.980353226
H	-10.9657236	-2.24138716	-0.533819287
Cl	-11.13658319	0.038221601	9.975764106
H	-5.922295879	-8.826555503	1.813965124
H	-5.380987607	-6.13033016	-0.128284059
H	-7.612094657	-5.95920223	2.375718342
H	-6.017162021	-6.154804003	7.059011502
H	-2.714483877	-6.56641848	7.676375581
H	-4.479042111	-9.008209207	6.191646104
H	-4.524524039	-6.270088636	-6.126185991
H	-3.538143689	-3.092907205	-9.100335246
H	-0.168593807	-3.355072691	-8.951630807
H	-1.597173852	-0.892852135	-10.72992546
H	3.416571938	-2.472787905	-2.682441681
H	2.998708136	-2.30245555	-6.033090522
H	4.172292316	-5.135544308	-4.639300336
H	0.263146254	1.176987577	8.769612385
H	-2.683851416	1.957920681	7.315254586
H	0.148921758	1.892989691	5.462362994
H	1.366313569	-8.044613285	-2.152103269
H	-1.853520871	-7.257531012	-1.537318666
H	0.627120735	-5.514910609	-0.03215369
H	-1.551969713	5.58832269	4.842510146
H	-0.47383371	-5.565052602	-5.73715563
H	2.294959006	-2.409584124	4.441975133
H	1.102105289	-5.242997915	5.860271288
H	2.492323893	-2.854074167	7.792404766
H	0.040519508	0.789223333	-6.577065198
H	-4.518577071	9.535652558	1.706838439
H	-1.200582697	9.647172856	2.366619311
H	-3.42752857	9.962753341	4.854982338
Cl	-9.08208994	-9.126305752	-6.420520285
H	-0.45002694	7.94300838	-0.98638224
H	3.101528135	3.862263847	1.196232548
H	2.123541949	6.672568177	2.806424723
H	4.114249378	6.903812074	0.100983185
H	-3.575926874	2.838162673	-8.809897567
H	-3.996258658	3.091994467	-5.473196794
H	-5.755270545	0.82063625	-7.209966605
H	2.471451868	6.183582642	-4.270512722
H	-0.703866293	5.179737443	-4.814591332
H	1.523844919	3.047646374	-3.417571603
Cl	-8.047646295	9.992059214	-6.05884182

99
N(Cl-3)P3FeNNH2 S=1
C	2.498045984	1.485742371	3.541690705
C	4.392762885	0.61990954	1.836180744
C	6.821391669	1.691975743	2.042194908
C	7.320201889	3.630581533	3.783828874
C	5.435387154	4.522194007	5.423428967
C	3.035372603	3.410948113	5.300498502
P	3.446675275	-1.366818126	-0.91938389
C	6.115132982	-1.067978725	-3.331127971
C	8.838634633	-1.925396604	-2.76276449
N	0.022294989	0.461019477	3.439668171
C	-2.086011988	2.119703915	3.527844682
C	-3.784012177	1.958922236	5.572337496
C	-5.930748624	3.503988779	5.693652245
C	-6.326907031	5.267836476	3.750949529
C	-4.634307679	5.477567731	1.717908454
C	-2.519469809	3.868082313	1.524721752
P	-0.698255696	3.500986004	-1.466176146
C	2.033422799	5.846342117	-1.003025058
C	1.571874198	7.91002888	0.984940379
Fe	-0.077879393	-0.38744677	-2.760606423
N	0.344536759	-1.25341566	-5.678702622
N	1.301482734	-2.424344775	-7.734082148
P	-3.057072328	-2.329971852	-0.666444047
C	-6.357101076	-1.128440512	0.368908556
C	-7.444617679	-2.529445673	2.663436705
C	-2.599947576	5.170292592	-4.039820624
C	-4.935983559	3.632989044	-4.769043263
C	3.996568573	-4.726433718	0.315366946
C	5.906713197	-4.961235969	2.480864594
C	-1.9846981	-3.617209831	2.459493681
C	-0.356158574	-2.134417322	4.000262987
C	0.90261446	-3.221436928	6.080365801
C	0.565644165	-5.774078989	6.69518064
C	-1.13300987	-7.208519075	5.245732349
C	-2.423239285	-6.141267895	3.188355382
C	-3.950772949	-5.356014877	-2.426699374
C	-1.669159189	-7.118010642	-2.688057947
C	4.590169346	-6.579627666	-1.842800455
C	-3.267419634	7.999911813	-3.812533814
C	-4.926187219	-4.774646301	-5.104709647
C	6.107872655	1.555977822	-4.545174967
C	2.966350356	6.993220687	-3.505116946
C	-8.358081056	-1.04117107	-1.728649658
H	2.122854088	-5.22109221	1.075235273
H	-1.213255201	4.957753204	-5.593064013
H	1.526607698	4.037910111	6.57490713
H	-5.468973256	-6.285047708	-1.318641448
H	2.160021222	-2.029091547	7.21765779
H	1.564717805	-6.636584012	8.288130954
H	8.346869311	1.080817524	0.799919183
Cl	-1.647962131	-10.39677997	5.999372139
Cl	10.35411562	4.963420493	3.89377503
H	5.85004409	6.039441892	6.768125958
H	5.32694144	-2.374374747	-4.767966119
H	-3.404169665	0.581553769	7.073475466
H	3.543909244	4.604036156	-0.282712478
H	-5.951138769	0.833123561	0.93007785
H	-5.03823664	6.869836688	0.253616365
H	-7.267297117	3.362960407	7.267508766
H	-5.146574639	-6.559847903	-6.170125903
H	-3.542824541	-3.569560386	-6.099867775
H	-6.754134426	-3.795148333	-5.133896467
Cl	-8.987393874	7.244631741	3.847013757
H	-2.208961349	-8.866646043	-3.697555317
H	-0.808122484	-7.665507766	-0.875409962
H	-0.20866167	-6.134049141	-3.79972147
H	-3.285823676	8.872354906	-5.711527164
H	-1.944411029	9.095274559	-2.641519661
H	-5.181479771	8.27594033	-3.028407072
H	7.339480875	1.5878027	-6.233503538
H	6.799291322	3.018300817	-3.224757176
H	4.171065884	2.049693341	-5.122645037
H	-3.733530033	-7.339085923	2.129127979
H	4.886535095	7.772993499	-3.238633435
H	1.75057993	8.554835562	-4.158667391
H	3.080854531	5.590446742	-5.03968417
H	-5.807999573	4.403681722	-6.506863761
H	-6.370981114	3.705580984	-3.253225901
H	-4.418922364	1.64093424	-5.098736222
H	4.183024071	-8.537468979	-1.235236495
H	6.595782935	-6.507067852	-2.402501431
H	3.451675491	-6.208725449	-3.547265397
H	3.337970669	8.986407437	1.298676491
H	0.988156693	7.1131257	2.814665818
H	0.103058104	9.271869467	0.397044689
H	5.900082148	-6.919625302	3.214675487
H	5.440523429	-3.696294869	4.064844378
H	7.85503218	-4.520888206	1.883480589
H	-9.96400434	0.134610862	-1.088083521
H	-9.120269967	-2.941935094	-2.135029594
H	-7.655280569	-0.223235238	-3.503813035
H	9.805450648	-2.345161471	-4.568639696
H	8.964429922	-3.634568855	-1.587398298
H	9.971015224	-0.438136784	-1.834718096
H	-9.297414784	-1.703486065	3.172802936
H	-6.214186757	-2.399455192	4.3353171
H	-7.761023974	-4.555559012	2.254411152
H	1.097921435	-1.413260035	-9.378758046
H	0.694149321	-4.258044309	-7.951257035

99
N(Cl-3)P3FeNNH2 S=3
C	2.532541045	1.459012195	3.401284053
C	4.508729708	0.479869496	1.848053893
C	6.93654969	1.54736634	2.113411127
C	7.34911281	3.60079	3.74521043
C	5.391343307	4.592448356	5.23413699
C	2.992755499	3.471536512	5.073506489
P	3.603841908	-1.624684485	-0.809483087
C	6.122829837	-1.270056589	-3.341791695
C	8.871547993	-2.095179049	-2.884918277
N	0.05409908	0.43664201	3.187495556
C	-2.051728576	2.113656791	3.356204636
C	-3.701064538	1.920713863	5.433650495
C	-5.889159531	3.408876973	5.593005431
C	-6.369342721	5.147876661	3.64771001
C	-4.704845486	5.415533691	1.598216981
C	-2.536551044	3.879968691	1.377576337
P	-0.66414047	3.668419519	-1.587022243
C	2.017770197	6.022938914	-0.963637496
C	1.389925697	8.125026801	0.931674668
Fe	-0.010162947	-0.372079517	-2.480713416
N	-0.16540017	-1.367488979	-5.582825476
N	1.126847473	-1.313159352	-7.697081311
P	-3.246196119	-2.527896098	-0.634252562
C	-6.474220632	-1.280266779	0.479253445
C	-7.632824953	-2.762868425	2.683677562
C	-2.554393838	5.307116323	-4.175756184
C	-4.870880604	3.714351203	-4.862681082
C	4.185594098	-4.943676634	0.46617843
C	6.191445793	-5.147016835	2.543563817
C	-1.997544459	-3.692549432	2.452683108
C	-0.338323339	-2.136923099	3.890303603
C	0.952062924	-3.123602026	5.999181277
C	0.644999434	-5.650933096	6.729322322
C	-1.054059002	-7.162910535	5.363154262
C	-2.387311812	-6.192479473	3.284481971
C	-4.111114322	-5.573403302	-2.32018496
C	-1.774405597	-7.254344934	-2.662595777
C	4.620066703	-6.823332418	-1.704062431
C	-3.235723257	8.131712652	-4.028213926
C	-5.196624036	-4.996893212	-4.96068228
C	6.008189601	1.404837526	-4.443832733
C	3.129836233	7.109004207	-3.42007927
C	-8.428741696	-0.934443117	-1.638133666
H	2.337262415	-5.39663265	1.317823196
H	-1.168328852	5.076454462	-5.731909751
H	1.432561698	4.177356782	6.238645483
H	-5.552327186	-6.561446611	-1.15985154
H	2.226212659	-1.878213922	7.058212148
H	1.673766342	-6.434056393	8.344214246
H	8.532846708	0.833972048	1.020151646
Cl	-1.509420639	-10.32597004	6.243197833
Cl	10.37860458	4.941692422	3.915060905
H	5.746311353	6.189983145	6.500123108
H	5.298140124	-2.560435292	-4.774591499
H	-3.274370046	0.539206896	6.917351962
H	3.465744502	4.79245319	-0.09881189
H	-5.969943434	0.619971901	1.160104763
H	-5.168136415	6.793397266	0.138018038
H	-7.197853461	3.227737274	7.185286782
H	-5.433463412	-6.785770331	-6.016848326
H	-3.840949625	-3.785008063	-5.993272103
H	-7.042410258	-4.049072724	-4.907246494
Cl	-9.110823226	7.009576266	3.751074251
H	-2.320889828	-9.078030808	-3.525743306
H	-0.771318178	-7.661497768	-0.886489427
H	-0.446699133	-6.287636633	-3.9446937
H	-3.69601141	8.824777271	-5.946835863
H	-1.706078769	9.33070231	-3.290852238
H	-4.928963227	8.482247401	-2.862082826
H	7.158707784	1.548768517	-6.183121549
H	6.728950046	2.815741072	-3.084048168
H	4.033153671	1.92860347	-4.87442762
H	-3.695208277	-7.443145582	2.284051507
H	5.019424417	7.915654594	-3.038947965
H	1.94909188	8.640942823	-4.198340301
H	3.359723307	5.670230979	-4.909200471
H	-5.728022584	4.395463303	-6.64418827
H	-6.328379128	3.835216196	-3.37142827
H	-4.326214289	1.713769954	-5.08944066
H	4.263435697	-8.774255443	-1.04634703
H	6.576991498	-6.757600184	-2.420905474
H	3.338320268	-6.463494547	-3.307067978
H	3.092051159	9.284764958	1.297988631
H	0.751470384	7.346852697	2.752369107
H	-0.109245068	9.400550368	0.237124725
H	6.231284999	-7.094345601	3.304422361
H	5.785063967	-3.859918696	4.129363407
H	8.109187117	-4.704507226	1.852313336
H	-9.912745518	0.389618065	-0.992990612
H	-9.376989262	-2.734034984	-2.110270402
H	-7.604845668	-0.156817034	-3.381441929
H	9.834837779	-2.343190486	-4.723771094
H	9.025653269	-3.893939436	-1.85518383
H	9.964180084	-0.664465503	-1.833287573
H	-9.460432009	-1.905541252	3.231388225
H	-6.407364011	-2.767209126	4.367359296
H	-8.014732935	-4.751589752	2.160950967
H	2.628440867	-0.10191671	-7.982290117
H	0.426649138	-2.182977615	-9.278714055

99
N(Cl-3)P3FeNNH2+ S=4
C	7.766700711	18.77794781	32.41506386
C	8.593034486	21.02755339	31.25416541
C	7.388866978	21.8670321	29.00587886
C	5.42961404	20.39412664	27.96364766
C	4.639693399	18.1517058	29.14478696
C	5.800387756	17.3358241	31.38866478
N	10.63518404	22.46959017	32.37729579
Fe	9.638769244	27.55210688	30.86037672
N	8.779197076	30.57398306	29.93046706
N	8.639905363	32.90385853	29.30574438
P	8.158748964	24.99981064	27.68955044
C	5.100588154	26.23141886	26.34187524
C	5.639337736	28.57507988	24.71689785
C	10.55274852	22.60900661	35.11060701
C	9.038405141	24.44447115	36.35052436
C	8.989636979	24.47475212	39.0140102
C	10.4071489	22.72846754	40.42419565
C	11.91947783	20.92096339	39.20023326
C	11.98339025	20.8874302	36.55595838
P	7.326254682	26.8585925	34.4899567
C	7.482412201	29.7869159	36.52422987
C	5.679252532	31.80331794	35.46737786
C	13.11472961	21.9747446	31.34408047
C	14.94806253	23.93608757	31.17924155
C	17.33931253	23.38179499	30.14611315
C	17.91450737	20.93888933	29.28102488
C	16.1094164	18.99835602	29.44437091
C	13.7344275	19.53326946	30.47825142
P	14.06590058	27.20297053	32.01962733
C	16.03060538	27.92211903	34.95144294
C	15.4535775	26.07686194	37.10080421
C	15.68033141	29.25239364	29.58947164
C	14.64066645	28.76907161	26.93275481
C	15.32289727	32.01738422	30.4071089
C	3.890235573	25.87414534	34.97678794
C	3.449275538	23.12880224	34.17075172
C	2.877113708	26.26449473	37.67032988
C	9.971895836	24.22228282	24.67929608
C	12.27809682	22.56458482	25.22127898
C	8.365099499	22.98722585	22.60094882
C	3.181015686	26.81771395	28.42239379
C	18.89135595	28.03122048	34.48544781
C	10.19302592	30.77564329	36.72121115
H	10.62502298	26.10314236	24.03060979
H	6.83173603	29.24940598	38.43551778
H	15.35295336	29.8251016	35.49795741
H	2.855457447	27.14173395	33.67447751
H	17.72003188	28.80526553	29.59987459
H	4.329058327	24.72190562	25.11987816
H	4.459377621	21.81499471	35.43753341
H	4.075753767	22.74849296	32.22922063
H	1.413662547	22.67775863	34.28640863
H	5.794327405	33.53224349	36.63290047
H	3.68752465	31.18925899	35.46287275
H	6.197128199	32.3122741	33.51662869
H	16.0880625	24.15081526	36.61882767
H	13.42996805	25.99357792	37.55956925
H	16.47614989	26.66255609	38.82322534
H	4.434522053	21.01024539	26.25877264
H	11.69405995	20.66501321	25.85021196
H	13.51558965	23.36165429	26.68488321
H	13.40827966	22.33050255	23.4814497
H	3.84567772	29.33485372	23.96581864
H	6.881161817	28.18477396	23.09141779
H	6.538579035	30.05552535	25.87180397
H	12.30945305	18.03435003	30.5754098
H	7.902891384	25.90465497	40.03850632
H	13.19675128	19.51607106	35.58663847
H	12.58056828	29.11745963	26.86120222
H	14.99335549	26.81255122	26.3191116
H	15.56356145	30.04012597	25.5574896
Cl	2.175739964	16.40918933	27.83480046
H	3.914762328	28.30821654	29.6846118
H	2.750010728	25.13204044	29.56456316
H	1.394067977	27.48763887	27.57656749
H	0.859643977	25.72215845	37.71501623
H	2.988533851	28.23197932	38.33879404
H	3.860922141	25.03771854	39.0415265
H	10.93290283	31.27858634	34.83578036
H	11.46202048	29.35408547	37.56330902
H	10.25570625	32.48080554	37.92480796
H	8.654495939	18.16289487	34.18002083
H	5.161792604	15.5975444	32.31108357
H	16.01900813	33.31009485	28.92295768
H	16.33190331	32.48288613	32.16865491
H	13.29543467	32.39703398	30.7245262
H	19.84238708	28.58302807	36.26197557
H	19.46301322	29.41294855	33.03633778
H	19.64769237	26.16056546	33.95537585
H	16.56643155	17.10063256	28.75744035
H	13.03551229	19.5790424	40.3118023
H	18.7723958	24.85793756	29.93529342
H	9.564450095	22.6548816	20.92304209
H	6.749580186	24.14131372	21.97105207
H	7.651363166	21.12193009	23.20748288
Cl	20.87190421	20.33723643	27.96776159
Cl	10.32110022	22.8489886	43.71247219
H	6.988144882	33.68530564	28.62928101
H	10.16730108	34.11780348	29.43493362

100
N(Cl-3)P3FeNNH3+ S=5
C	-9.438118123	-3.138993845	-1.74712362
C	-7.042920484	-1.978615072	-1.867013516
C	-5.135755957	-3.025345716	-3.438137492
C	-5.71038577	-5.203553662	-4.860366168
C	-8.114300716	-6.323186161	-4.734540643
C	-9.99953686	-5.295207269	-3.172135862
N	-6.580300409	0.285167233	-0.391362282
Fe	-1.20373665	0.053120202	0.522790845
N	2.170095352	-0.322394837	0.935792382
N	4.183201705	0.308722669	2.532896313
P	-1.918187299	-1.654411767	-3.49494077
C	0.247004213	-4.454951882	-3.925312669
C	2.935115072	-3.46713345	-4.420318871
C	-1.825932759	-0.211721137	-6.807471946
C	-1.807583518	-2.108403352	-9.000587942
C	-3.988380389	1.67667463	-7.171463435
C	0.175296665	-6.22589739	-1.640252049
P	-2.408079902	4.319963075	0.444193356
C	-2.891169491	6.251618452	3.446518428
C	-5.352573685	5.49578658	4.77030371
C	-5.356024325	4.735415586	-1.354759783
C	-6.987147107	2.633288014	-1.733961678
C	-9.013250996	2.851814055	-3.448718069
C	-9.466896762	5.098314813	-4.771367626
C	-7.878606513	7.185258436	-4.354231369
C	-5.84742304	7.006962775	-2.656565661
C	0.007755436	6.298266342	-1.269531245
C	2.531223906	6.001426271	0.138998806
C	0.316213543	5.553360867	-4.042386872
P	-3.325876422	-2.755233931	3.438477643
C	-1.457921823	-2.237877939	6.435088183
C	-0.938919878	0.583050432	6.823224703
C	-6.386818909	-1.200440968	4.077074685
C	-7.603092002	0.214187229	2.138342284
C	-9.827488634	1.566310845	2.709353271
C	-10.85555634	1.567886876	5.14657086
C	-9.644003785	0.181115132	7.059499051
C	-7.43784679	-1.194038576	6.525405754
C	-4.031543624	-6.277057946	3.674753881
C	-6.021967594	-7.096237217	1.746602056
C	-4.785822141	-7.186418728	6.325827998
C	-2.785291915	9.128057528	3.095197553
C	1.00025094	-3.773133024	6.19547091
H	-5.485532926	6.44663441	6.622753106
H	-5.491381629	3.446522207	5.09054426
H	-7.009880512	6.077155156	3.643722688
H	-10.75006616	2.669742721	1.219243743
H	-6.51687931	-2.209099299	8.075111575
H	-11.86261975	-6.189334969	-3.067227716
H	-12.57733496	2.634225318	5.57072556
H	-10.23786534	1.216896703	-3.783469826
H	-2.5565897	-2.952101821	8.060914063
H	-4.603750808	8.645576431	-2.431939584
H	-11.03413546	5.241886756	-6.115628091
H	-2.195642559	-7.129396242	3.148563419
H	-10.88106765	-2.350930804	-0.48653078
Cl	-10.85706623	0.181576225	10.12115963
H	-6.220084592	-9.173633943	1.771349909
H	-5.53477541	-6.525844171	-0.188915922
H	-7.882544703	-6.275816396	2.207464686
H	-6.613423528	-6.370410417	6.91474225
H	-3.370645924	-6.774445202	7.799111404
H	-5.034271995	-9.260589691	6.281534707
H	-4.267028067	-6.103456365	-6.03642211
H	-3.596390718	-3.180203103	-9.100148163
H	-0.22729059	-3.463856665	-8.934657287
H	-1.636221263	-1.062033646	-10.80165946
H	3.551600429	-2.303598834	-2.796036898
H	3.061148467	-2.313208091	-6.152816011
H	4.247352238	-5.076550838	-4.641116362
H	0.318842152	0.883739875	8.465787887
H	-2.691646537	1.654406097	7.162056378
H	-0.039157015	1.389761291	5.111837694
H	1.445653721	-7.852125781	-1.960073079
H	-1.738517808	-6.974756173	-1.303421593
H	0.817555997	-5.217630232	0.067848727
H	-1.284180402	5.654136182	4.64892849
H	-0.417107911	-5.504061691	-5.607756633
H	1.868196484	-3.41559117	4.321361472
H	0.684264164	-5.828850811	6.340324087
H	2.335739296	-3.251107518	7.717312719
H	-0.01221519	0.831188481	-6.807946267
H	-4.279798836	9.795733676	1.798569525
H	-0.947314042	9.813735207	2.39608581
H	-3.117798677	10.05954889	4.935548922
Cl	-8.735179686	-9.032904148	-6.499000611
H	-0.626102173	8.283926313	-1.157653789
H	3.152516726	4.024031963	-0.133204906
H	2.3764251	6.422602763	2.179264303
H	3.973553598	7.275893481	-0.666084999
H	-3.741678532	2.706890957	-8.971115773
H	-4.092509968	3.073985377	-5.639437892
H	-5.824302241	0.688693682	-7.25844186
H	1.862655807	6.656348657	-4.908093091
H	-1.407970692	5.906390054	-5.153135769
H	0.798870385	3.530395812	-4.19062077
Cl	-8.385911053	9.998427591	-5.987432849
H	3.961491476	-0.318320588	4.407062442
H	5.887662868	-0.473376397	1.932159934
H	4.531338392	2.263160584	2.674767503

96
N(Cl-3)P3FeN+ S=1
C	-9.54812664	-3.120019105	-1.760202415
C	-7.133561198	-2.026357113	-1.931700731
C	-5.312738258	-3.094923542	-3.575624517
C	-5.951374985	-5.228403561	-5.027852595
C	-8.37330658	-6.30504479	-4.831564852
C	-10.18129828	-5.2546254	-3.195124381
N	-6.457933083	0.18989102	-0.401440192
C	-6.918578394	2.581328104	-1.732867526
C	-5.230187462	4.626826253	-1.379653146
C	-5.649239901	6.911255705	-2.672556523
C	-7.718584504	7.153017818	-4.322056892
C	-9.394178211	5.125037431	-4.682709235
C	-8.983708908	2.853768031	-3.381190595
P	-2.413184053	4.085022873	0.574711071
C	-3.074848982	6.073065789	3.509538905
C	-5.621075423	5.41009128	4.714252543
P	-2.099606677	-1.779228178	-3.526504866
Fe	-1.813749695	-0.063122522	0.297699896
N	1.017681774	-0.219928217	0.718012783
C	0.250001319	5.911256099	-0.906909807
C	2.550892175	5.80112286	0.863897751
C	0.918095096	4.989292733	-3.561772825
C	-1.829430642	-0.162036457	-6.732143683
C	-1.729815619	-1.99380658	-8.981522495
C	0.147784143	-4.501042302	-3.93738235
C	2.835178795	-3.452459727	-4.278094303
C	-3.954250046	1.759450304	-7.131306755
C	0.030827102	-6.403346453	-1.768122257
P	-3.198705412	-2.380971781	3.512390501
C	-1.276245442	-1.842046454	6.450835271
C	-0.904470171	0.95988639	7.04529398
C	-6.365478231	-1.096526817	4.126143314
C	-7.627144436	0.137513481	2.115884778
C	-9.96490196	1.31696904	2.561990537
C	-11.06785007	1.284174733	4.970971838
C	-9.81323632	0.051939123	6.960513307
C	-7.475168881	-1.13956722	6.541515669
C	-3.718504821	-5.939428136	3.650873412
C	-5.796192564	-6.787996429	1.828253343
C	-4.271174126	-6.94979856	6.316791327
C	-2.929821949	8.935925293	3.042020659
C	1.2735677	-3.206133925	6.167843113
H	-5.885782591	6.537140953	6.449792142
H	-5.759412825	3.405919552	5.236143879
H	-7.200920486	5.854507623	3.425177751
H	-10.91748834	2.334505305	1.031401186
H	-6.503951693	-2.023864564	8.14007658
H	-12.05418695	-6.119339513	-3.035021114
H	-12.87819447	2.22344799	5.316706683
H	-10.26076315	1.258602959	-3.709369884
H	-2.361889326	-2.718724422	8.007429144
H	-4.33304187	8.496709476	-2.48503522
H	-10.9881452	5.322687667	-5.987721977
H	-1.892846072	-6.714401044	2.998923565
H	-10.94371963	-2.344352668	-0.444289732
Cl	-11.12697393	0.031276857	9.973143055
H	-5.948803068	-8.869185835	1.850722187
H	-5.419532351	-6.199558387	-0.124954361
H	-7.649093605	-6.01026452	2.387633065
H	-6.060319586	-6.185404338	7.070606862
H	-2.753686246	-6.577352436	7.693271623
H	-4.499967048	-9.023633152	6.209974558
H	-4.55722764	-6.130959439	-6.261403454
H	-3.497195214	-3.089477352	-9.158391412
H	-0.126405671	-3.320706131	-8.92752924
H	-1.536239633	-0.881746214	-10.7393174
H	3.433415067	-2.40747141	-2.572367023
H	3.016972339	-2.180010745	-5.919062558
H	4.169605126	-5.032178178	-4.559795778
H	0.172034998	1.158337869	8.823858864
H	-2.716409508	1.958532952	7.278762085
H	0.183518864	1.88367901	5.527377132
H	1.339033482	-7.984009768	-2.150865499
H	-1.875409569	-7.204605452	-1.52908135
H	0.614646653	-5.507011554	0.019097572
H	-1.545597556	5.520827341	4.820831207
H	-0.443361876	-5.457873005	-5.698975603
H	2.339358122	-2.424259737	4.550263999
H	1.077149566	-5.264255445	5.890391633
H	2.418157812	-2.911565305	7.888920639
H	-0.009346586	0.854549276	-6.599596402
H	-4.402793551	9.572439857	1.70662112
H	-1.077032403	9.583048779	2.352748721
H	-3.282153828	9.927411683	4.846314164
Cl	-9.104386819	-8.982781052	-6.591453572
H	-0.423088894	7.884534584	-1.032916746
H	3.196547345	3.829921184	1.101373965
H	2.164261767	6.595499476	2.752113994
H	4.124147763	6.895083429	0.037410908
H	-3.636197799	2.803652494	-8.910731464
H	-4.071265667	3.140809872	-5.587954193
H	-5.803226125	0.805153724	-7.282333667
H	2.468309254	6.152199961	-4.33759422
H	-0.696970682	5.133040421	-4.870411952
H	1.565946127	3.010025706	-3.50129025
Cl	-8.167379343	9.96876645	-5.957015817

95
N(Cl-3)P3Fe+ S=4
C	13.82353942	19.4780252	30.80534601
C	13.10543782	21.95441682	31.43644461
C	14.8600731	23.97810941	31.16561284
C	17.30345876	23.42784762	30.26516779
C	17.99814287	20.93847737	29.64773379
C	16.26118598	18.94848237	29.91805534
N	10.49585075	22.46887586	32.27444745
Fe	9.799577379	26.18258077	31.12085846
P	13.86487907	27.29270417	31.79653949
C	15.51483297	29.30510188	29.37341737
C	14.73849379	32.05730091	29.90667729
C	8.56616447	20.95161663	30.95410903
C	7.671726855	18.70672781	32.05350634
C	5.780728935	17.27060587	30.88120906
C	4.758734807	18.11188171	28.57965869
C	5.624671572	20.36291403	27.46396816
C	7.531783186	21.8145544	28.62190919
P	8.556872687	24.88764027	27.24497725
C	5.651641743	26.32632657	25.78502964
C	6.486127796	28.75912598	24.4284047
C	10.18976614	22.52885388	35.04429652
C	11.56585337	20.83532667	36.55658954
C	11.38922067	20.90736114	39.19803929
C	9.821210964	22.72248655	40.33677503
C	8.441111843	24.43695193	38.84830578
C	8.59424769	24.37037876	36.19119588
P	6.901465034	26.74222506	34.21562893
C	3.471048963	25.70098218	34.46493483
C	3.161680008	22.95673701	33.60168337
C	6.906903666	29.77333444	36.07609077
C	9.600271743	30.71911024	36.52581157
C	5.338910965	31.70313977	34.5666021
C	10.45730412	23.8825384	24.36346237
C	12.58956526	22.07712996	25.11462095
C	8.877925818	22.75435867	22.21009109
C	15.62039119	28.12127916	34.82299447
C	15.00042117	26.2316494	36.92455513
C	18.49016142	28.39944874	34.51809472
C	14.80589843	28.51118257	26.68477171
C	2.283783166	26.08835147	37.08239639
C	3.640761487	26.85685774	27.7923213
H	14.81005583	29.98114762	35.33403122
H	4.885781095	24.9851577	24.37749169
H	2.504663805	26.95255347	33.09318641
H	11.3048444	25.68349843	23.71788468
H	5.981937526	29.42224033	37.91654041
H	17.57820415	29.10276134	29.62752884
H	11.82317738	20.26200077	25.79969202
H	13.80310203	22.86702604	26.60291067
H	13.79305436	21.66906061	23.45865771
H	4.825404345	29.73924945	23.62789592
H	7.81335427	28.39529701	22.86100537
H	7.413252004	30.07331145	25.76422942
H	4.119945012	21.64880841	34.91524145
H	3.930904369	22.63592198	31.69846648
H	1.138299214	22.44593836	33.56379058
H	18.68329332	24.94157495	29.97387218
H	15.76922602	24.34225019	36.48655818
H	12.95568269	26.03039924	37.23237262
H	15.86220999	26.85855471	38.7190504
H	15.63765572	33.34292506	28.53049747
H	15.28955872	32.70117218	31.81294042
H	12.66625602	32.27808139	29.72676214
H	12.84416807	19.47426465	35.66163414
H	4.744382337	20.9984705	25.70391503
H	8.416260055	18.09468709	33.88506859
H	10.58780483	30.97537978	34.70594484
H	10.71027798	29.38753551	37.68369402
H	9.562397852	32.5544973	37.52058042
Cl	21.0199926	20.33945119	28.49998217
H	12.73292178	28.55757913	26.44123137
H	15.46664874	26.58592014	26.23912138
H	15.66109589	29.81598745	25.2990242
H	10.13200288	22.33045531	20.59443572
H	7.388849971	24.03088002	21.50618889
H	7.994057442	20.94983651	22.77509275
H	4.397133821	28.13302381	29.26150212
H	2.996593533	25.10961884	28.72783779
H	1.976619521	27.77071418	26.92439088
H	12.44103279	17.94401734	30.94935448
H	16.81108117	17.01889057	29.41244399
H	5.337882954	33.54817766	35.54321446
H	3.351429299	31.12228142	34.323109
H	6.161125137	31.99713959	32.666662
H	0.280822752	25.499698	37.01434357
H	2.313115495	28.06937027	37.72365417
H	3.213600233	24.90482733	38.52818617
H	12.47168793	19.59042989	40.37050097
H	5.08426281	15.52593889	31.74715528
H	7.290395239	25.86756343	39.80197497
H	19.32361946	28.93052225	36.35829869
H	19.04033628	29.87335197	33.15275814
H	19.37964795	26.59921058	33.94978226
Cl	9.612870547	22.88914906	43.61370376
Cl	2.375646533	16.3888143	27.11171754

95
N(Cl-4)P3Fe S=3
C	13.53544122	19.32777497	30.74895091
C	12.97869767	21.85163083	31.35495962
C	14.82029437	23.80893168	31.07887441
C	17.20849435	23.03907993	30.16344005
C	17.77520432	20.51913202	29.51002
C	15.92799325	18.66142163	29.81619721
P	13.58871071	27.07649493	31.6663109
C	15.06839273	29.35771374	29.33930781
C	13.84812854	31.93946326	29.87791755
C	15.33116482	28.102106	34.69769429
C	15.17512824	26.04646002	36.72589767
Fe	9.535216031	26.33721517	31.02460715
P	8.729183585	24.64255035	27.33229582
C	5.958916882	26.34198862	25.81996501
C	6.959797101	28.92074292	24.9319638
C	7.532599548	21.54991527	28.62251201
C	8.470155044	20.88783838	31.07477371
C	7.572300804	18.75581912	32.37501111
C	5.612934483	17.27730495	31.35793216
C	4.600921887	17.8945821	29.00794055
C	5.593578018	19.97732297	27.6658117
C	10.66461086	23.7970094	24.39179125
C	12.68646475	21.83337986	25.022956
C	9.232735128	23.05832679	21.98384741
C	18.04920327	29.09437852	34.47315136
P	7.176609159	26.6834678	34.39215203
C	3.63784564	25.86609889	34.38408101
C	3.23425683	23.07445183	33.75267249
C	8.715904479	24.20464978	36.3849854
C	10.28205092	22.43189014	35.06684095
C	11.75120905	20.65440807	36.3788986
C	11.74266749	20.57057982	39.03198149
C	10.22397585	22.25171987	40.3816598
C	8.719357009	24.00016441	39.05401003
C	7.053831763	29.79812765	36.16263645
C	9.677971613	30.67289132	36.96955707
C	5.851574768	31.69351918	34.3158071
C	14.65332762	28.56405711	26.59934287
C	2.076253442	26.61818343	36.70873706
C	3.822430309	26.65647307	27.73434451
N	10.41883685	22.47796355	32.27606694
H	14.13988147	29.69735422	35.32111494
H	5.27305212	25.24768979	24.18648951
H	2.953407621	26.99445814	32.76047178
H	11.62675736	25.6128189	24.02577398
H	5.850471168	29.58730413	37.84830617
H	17.11268335	29.4547663	29.71337343
H	11.82250086	20.02185437	25.59397455
H	13.92440166	22.46924435	26.56324343
H	13.88487993	21.46733235	23.35000224
H	5.407128189	30.06035738	24.1175901
H	8.450526459	28.74805975	23.48001918
H	7.764194934	29.97829602	26.54753791
H	4.053175319	21.84320076	35.2268743
H	4.102313868	22.55976602	31.93947081
H	1.19214318	22.65042374	33.62470968
Cl	19.67492144	25.20617062	29.61658733
H	16.18722588	24.31842452	36.13396552
H	13.21399503	25.51859526	37.15261295
H	16.05412869	26.71557236	38.49997445
H	14.60029056	33.39266076	28.57641781
H	14.19642396	32.59552893	31.82814894
H	11.77632351	31.83273908	29.60414726
H	12.96464756	19.35606228	35.32474511
Cl	4.123817061	20.53652884	24.7289165
H	8.346905216	18.29750762	34.23400841
H	10.86047341	30.96939691	35.27788368
H	10.62841882	29.27897074	38.19636916
H	9.560296477	32.47950919	38.01419956
H	19.64430032	20.06819801	28.74599616
H	12.61117239	28.49432622	26.19152107
H	15.46251024	26.68399504	26.19858675
H	15.5436872	29.93456965	25.29639937
H	10.59486106	22.91475674	20.40159673
H	7.787650215	24.45538054	21.43291854
H	8.292592597	21.20994598	22.18202866
H	4.557535665	27.60770073	29.44248497
H	3.024113614	24.81897329	28.30902345
H	2.275691358	27.81856393	26.94133038
H	12.06616971	17.88688336	30.94780868
H	16.33693565	16.69494805	29.30887188
H	5.853434259	33.61496437	35.13959919
H	3.878116759	31.2134815	33.83928998
H	6.941026451	31.74979711	32.53072077
H	0.06541476	26.16459814	36.35086829
H	2.177508747	28.6526985	37.14534128
H	2.671214818	25.57117122	38.40749692
H	12.92342318	19.19500659	40.03443396
H	4.874792337	15.65823106	32.41799105
Cl	6.910420446	26.01741871	40.98743041
H	18.67239149	29.7769098	36.35046011
H	18.23499737	30.69788106	33.15228004
H	19.37847254	27.60939392	33.87168744
H	10.18525348	22.25380424	42.45171305
H	3.048024319	16.80821067	28.1767105

97
N(Cl-4)P3FeN2 S=1
C	9.052848318	24.261814	36.64447882
C	10.62341483	22.6078501	35.20823215
C	12.22623518	20.84102041	36.36283781
C	12.3790271	20.69881852	39.01035169
C	10.90078316	22.30093968	40.48633929
C	9.250640283	24.02903942	39.30564974
N	10.55090225	22.76307409	32.37862805
C	13.05623502	22.00353458	31.29743825
C	14.98006126	23.87303119	31.03402554
C	17.29509294	23.01565867	29.99748808
C	17.68653837	20.49447676	29.22431419
C	15.76095279	18.72646033	29.53095816
C	13.44738188	19.47843149	30.59576782
P	13.87362472	27.1660037	31.72970932
C	15.4176368	29.3672493	29.36545784
C	14.96542156	32.1409383	30.12086263
P	7.369444373	26.68873447	34.68883715
C	3.853973618	25.82490664	35.00102368
C	2.550703203	26.28835253	37.55046455
C	8.494929354	21.10082185	31.35477443
C	7.320625188	21.76875122	29.02344198
C	5.38110666	20.12034123	28.18991401
C	4.614325715	17.97452319	29.5726682
C	5.832138935	17.37851679	31.82785981
C	7.796839953	18.93223639	32.70755
P	8.311421828	24.93482673	27.78315613
C	10.11331727	24.18645172	24.71909749
C	8.581775498	23.32649594	22.41035104
C	5.420889175	26.5185703	26.38273868
C	3.464901684	27.10804202	28.4244706
Fe	9.790905426	26.52412421	31.32122234
N	9.169455759	29.59231379	30.46209426
N	8.754645755	31.64888007	29.88013609
C	6.185882439	28.89729331	24.89160303
C	15.71465828	28.12753604	34.71734555
C	18.54263533	28.72407912	34.46331534
C	15.30394332	26.23777589	36.86404232
C	7.359109461	29.77081543	36.51100746
C	10.04008282	30.77665429	36.87957776
C	5.646736014	31.71708973	35.18790626
C	14.50805303	28.83026472	26.6775265
C	3.338649081	23.11937628	34.12393753
C	12.28332381	22.34036503	25.18883427
H	10.94149164	26.06269655	24.29942522
H	6.560174825	29.35068396	38.38606554
H	14.71322815	29.89617609	35.21904706
H	3.020413531	27.12927688	33.59037336
H	17.46240929	28.98529407	29.44701653
H	4.576438596	25.15533321	25.05517205
H	4.223054139	21.73245903	35.40925555
H	4.057534917	22.77116401	32.2071184
H	1.281529116	22.74827754	34.1109948
H	5.567633968	33.45467213	36.3478315
H	3.689788542	31.04076242	34.95345361
H	6.374955208	32.25055753	33.31200347
H	16.16663731	24.38903036	36.41983195
H	13.28816678	25.92177211	37.25009069
H	16.19119808	26.93951814	38.62100952
Cl	3.618513742	20.64099479	25.41568456
H	11.56071899	20.45638556	25.72141579
H	13.55411739	22.99133789	26.69647857
H	13.41955566	22.10883201	23.44915806
H	4.480621922	29.71752138	24.00088061
H	7.541409451	28.48593583	23.36312639
H	7.016859271	30.36349969	26.11320893
H	11.92355207	18.10093453	30.80367927
Cl	7.570303364	25.96360498	41.42851517
H	13.4212035	19.61511539	35.20779374
H	12.45492984	29.15828527	26.49949163
H	14.90699878	26.86265164	26.11442402
H	15.48513782	30.08708	25.32420102
H	3.04884635	16.8257719	28.85624657
H	4.240328126	28.41306043	29.85357032
H	2.840165783	25.37271029	29.39762287
H	1.780207056	28.00290672	27.57043722
H	0.496941281	25.95115357	37.3320311
H	2.782829602	28.2278805	38.27045398
H	3.248580954	24.97767438	39.01179544
H	10.93822052	31.19417794	35.04668891
H	11.23444643	29.40476603	37.90029821
H	9.996588888	32.54219707	37.9984109
H	8.737194134	18.4798832	34.48875672
H	5.250879963	15.71794452	32.91999868
H	16.00291522	33.38569523	28.80028989
H	15.65456688	32.57463233	32.03898001
H	12.95257032	32.66231941	30.02239656
H	19.23734212	29.49128147	36.28223721
H	18.97188096	30.13615619	32.99372635
H	19.65370359	27.01373713	34.04514729
H	16.038546	16.76561813	28.92549369
H	13.67214212	19.35166111	39.90694926
Cl	19.88579031	25.02466053	29.42676811
H	9.850231488	23.22664092	20.74838415
H	7.01851845	24.61105995	21.91977436
H	7.776874997	21.42638765	22.69523103
H	19.49699805	19.9784398	28.36612342
H	11.00917974	22.26943605	42.55372236

97
N(Cl-4)P3FeN2- S=4
C	9.014810021	24.13795379	36.7703119
C	10.57168924	22.45516778	35.2240794
C	12.30320939	20.78421336	36.37209369
C	12.52800744	20.59929798	38.99418886
C	10.97475649	22.114093	40.55408408
C	9.267192394	23.79018749	39.41900874
N	10.45404056	22.54047002	32.48363824
C	12.87090769	22.01816673	31.24014175
C	14.80459074	23.94408112	31.01299289
C	17.15160037	23.07540614	30.06930901
C	17.64726608	20.56784349	29.34395843
C	15.69501269	18.76462524	29.54447727
C	13.35324328	19.49911266	30.50470192
P	13.68770591	27.24080284	31.57910004
C	15.30443276	29.36147241	29.17428559
C	14.70949028	32.14421508	29.77448528
P	7.496175077	26.77246824	35.0551152
C	3.934065881	26.10805564	35.00268853
C	2.483434622	26.58196872	37.47118865
C	8.405993173	21.05046632	31.41795364
C	7.382353092	21.72842447	28.98238768
C	5.398762372	20.08981837	28.12992088
C	4.498553533	18.02016007	29.5201187
C	5.584754887	17.41450663	31.85659121
C	7.563849949	18.94633753	32.78099421
P	8.503623984	24.76509342	27.62885432
C	10.28408993	23.98458173	24.55197011
C	8.723168586	23.06292639	22.28946337
C	5.615848441	26.34474384	26.17061881
C	3.613779978	26.87017464	28.19086077
Fe	9.46835941	27.01448735	31.23012998
N	8.768576816	30.14170442	30.38759937
N	8.299527892	32.21159894	29.84018728
C	6.4055083	28.75196014	24.74764369
C	15.50593803	28.29935939	34.54907111
C	18.27905255	29.11791127	34.28333593
C	15.27082209	26.34323017	36.65968166
C	7.473881978	29.66367174	37.16682747
C	10.15085101	30.48992048	37.85354827
C	6.043158983	31.8219941	35.84126962
C	14.49779938	28.67350627	26.489049
C	3.368519982	23.44226812	34.04674411
C	12.47577163	22.16898388	25.02878959
H	11.07918464	25.85842282	24.0702638
H	6.471539111	29.14256086	38.91593719
H	14.3999966	29.98549399	35.09935936
H	3.267738997	27.47918613	33.56427813
H	17.35712131	29.0562155	29.34335182
H	4.794994872	25.01033263	24.79964328
H	4.077567904	22.00923966	35.38775425
H	4.243039883	23.06661135	32.20194999
H	1.303621904	23.17152706	33.84634999
H	5.866460141	33.44704708	37.14938529
H	4.116139104	31.27867138	35.25850265
H	7.046441044	32.47379844	34.13625477
H	16.28772529	24.5886667	36.16595859
H	13.29573702	25.83156981	37.03630597
H	16.09452725	27.08236631	38.43494142
Cl	3.742236001	20.55863675	25.25038643
H	11.77441678	20.30097259	25.63486633
H	13.76655095	22.85893045	26.50059523
H	13.58194738	21.89958263	23.2722967
H	4.709412955	29.65004493	23.9093196
H	7.7276533	28.34664034	23.18510474
H	7.294616887	30.15859857	25.9995797
H	11.82460601	18.1153418	30.68753859
Cl	7.390065065	25.48721069	41.63097854
H	13.50629976	19.62044441	35.15891219
H	12.42101681	28.7871544	26.31285471
H	15.09231856	26.73738547	25.9943735
H	15.35640589	29.98363261	25.10261363
H	2.947003339	16.89593176	28.73122984
H	4.396041559	28.04806172	29.72580972
H	2.912024509	25.09499236	29.02966106
H	1.982594835	27.88180362	27.35705501
H	0.446563072	26.21491021	37.14922845
H	2.657557767	28.53496667	38.17749647
H	3.136973728	25.29881444	38.97833028
H	11.16989528	31.0635185	36.12948498
H	11.23043832	28.96403843	38.77407923
H	10.0929328	32.12816186	39.15388583
H	8.446764014	18.53309033	34.60236706
H	4.935802145	15.76430517	32.92654847
H	15.82110467	33.38499981	28.50747493
H	15.20231007	32.66678483	31.73309193
H	12.69344162	32.58256918	29.49288396
H	18.91638348	29.94602517	36.09948936
H	18.58496142	30.55473808	32.8034177
H	19.51385063	27.49747489	33.85680018
H	16.01143977	16.80883995	28.93669032
H	13.87833959	19.27369856	39.83819913
Cl	19.78148876	25.11698121	29.63249126
H	9.970675073	22.92424127	20.6112883
H	7.147220139	24.33364816	21.79458378
H	7.920044428	21.1721987	22.64136439
H	19.52986039	20.06398014	28.65134923
H	11.04707064	21.98176871	42.61831131

97
N(Cl-4)P3FeN2+ S=4
C	9.05676383	24.23879524	36.62892448
C	10.67398579	22.61376683	35.18783067
C	12.3332995	20.91258245	36.38062014
C	12.44332881	20.74624876	39.01638369
C	10.87663624	22.27987679	40.4849031
C	9.214688243	23.98135029	39.29684929
N	10.58128149	22.60410277	32.43339609
C	13.00294097	21.98523069	31.27398675
C	14.95772092	23.84718541	31.0613302
C	17.29024579	22.9825072	30.05268698
C	17.67043035	20.48044366	29.23659175
C	15.70558571	18.7308993	29.43527944
C	13.38940697	19.48229976	30.46355502
P	14.06152586	27.18241219	31.7806261
C	15.57556877	29.29707243	29.34175878
C	15.17196106	32.08512524	30.06118508
P	7.250429421	26.67869813	34.83198201
C	3.766925273	25.81967966	35.01618873
C	2.454633306	26.29424658	37.56028734
C	8.49033354	21.12089641	31.42494563
C	7.36849762	21.74996545	29.04362614
C	5.463598875	20.07279005	28.16886057
C	4.645974848	17.96435835	29.56692154
C	5.758605912	17.43742144	31.90011727
C	7.683741734	19.00123974	32.81243925
P	8.279355065	24.84517057	27.62192659
C	10.14981166	24.1812871	24.62724357
C	8.62239894	23.32672271	22.31107995
C	5.333334384	26.38597956	26.33168206
C	3.445148376	26.95932625	28.4455675
Fe	9.654727981	27.2624043	31.11333735
N	8.997655087	30.50757997	30.1956561
N	8.592061277	32.54505812	29.61422139
C	6.031701574	28.76504838	24.81508424
C	15.7965609	28.15952533	34.77625399
C	18.6222117	28.76221568	34.50504805
C	15.40042139	26.27014879	36.92615195
C	7.33772154	29.73399979	36.67061184
C	10.03662085	30.74077784	36.9161723
C	5.551913336	31.67535135	35.44997915
C	14.60131857	28.71488182	26.68437487
C	3.23949515	23.11580848	34.13940872
C	12.33481695	22.34514037	25.07253486
H	10.93710369	26.07807892	24.23471533
H	6.631961742	29.29855398	38.5774211
H	14.78752652	29.92866237	35.25140106
H	2.968965737	27.14283755	33.60510566
H	17.61529192	28.89171295	29.39455395
H	4.457580491	25.01259463	25.03797554
H	4.068134391	21.72797471	35.45636075
H	3.980275354	22.73157047	32.23944216
H	1.177543156	22.79056016	34.09729995
H	5.59715338	33.42821407	36.58389798
H	3.570578949	31.0353767	35.39671911
H	6.121181996	32.18110443	33.51725797
H	16.28203533	24.43315358	36.48292235
H	13.39297477	25.93787447	37.3307253
H	16.29638024	26.99406697	38.66643098
Cl	3.878827296	20.47097613	25.2866276
H	11.62067244	20.45232831	25.57468233
H	13.62807371	22.969024	26.57034691
H	13.44379518	22.14962363	23.31404831
H	4.28149203	29.58559393	24.02384646
H	7.29721715	28.36756339	23.21041951
H	6.920008917	30.23383235	25.98562218
H	11.85134186	18.11297397	30.63603599
Cl	7.410181199	25.78773573	41.40696473
H	13.55417975	19.7073737	35.22781161
H	12.54143205	29.03709714	26.54434994
H	15.00741505	26.75005041	26.12787509
H	15.52935363	29.96657216	25.2963389
H	3.143440371	16.76887791	28.79522731
H	4.259773408	28.25525696	29.86522804
H	2.828337987	25.21966326	29.41094733
H	1.747327711	27.87783519	27.6520904
H	0.395527239	26.06976034	37.28549282
H	2.765213575	28.20079695	38.33313053
H	3.056862568	24.9099466	38.99404146
H	10.85970996	31.16618921	35.04708387
H	11.27419115	29.38756575	37.90485434
H	10.03261652	32.51231673	38.02094777
H	8.577536842	18.57519342	34.62595273
H	5.137983944	15.79596942	32.99937096
H	16.23114122	33.28295838	28.71877655
H	15.87282836	32.5453189	31.96709861
H	13.17651042	32.65298227	29.9531192
H	19.27394423	29.63961364	36.28624532
H	19.06385771	30.09227297	32.9669357
H	19.74472414	27.03680691	34.20538851
H	15.98250807	16.77935455	28.80090783
H	13.74271772	19.41393703	39.92570479
Cl	19.93557136	24.93773502	29.66329191
H	9.876203884	23.39288769	20.64022945
H	6.972785188	24.52269447	21.89327473
H	7.956818499	21.36602035	22.52240424
H	19.50893545	19.95028477	28.45043166
H	10.91519232	22.19323662	42.55271324

98
N(Cl-4)P3FeNH2 S=4
C	-9.585501644	-3.224910244	-1.30475385
C	-7.240107737	-2.085256097	-1.819129745
C	-5.530474393	-3.113752774	-3.656929984
C	-6.430225918	-5.285053771	-4.953350142
C	-8.752555717	-6.461839146	-4.403851798
C	-10.33499348	-5.426051907	-2.566189508
N	-6.604007023	0.201049853	-0.452963575
Fe	-1.465214276	-0.065231456	0.27952829
N	2.109312311	-0.328271886	0.804046345
P	-2.239467198	-1.783122903	-3.642432005
C	-0.011723861	-4.544880169	-4.178634237
C	2.687033715	-3.555854203	-4.600846298
C	-1.806449683	-0.095531325	-6.819118328
C	-1.543099338	-1.702858675	-9.218401555
C	-3.811186439	1.937645809	-7.240631191
C	-0.115012512	-6.423832974	-1.989352496
P	-2.544359392	4.124962235	0.63819831
C	-3.222689816	6.169806539	3.568305608
C	-5.760416269	5.536939146	4.795401163
C	-5.353860589	4.658063426	-1.466202603
C	-6.943978203	2.504860336	-1.897179214
C	-8.904521824	2.554705643	-3.691995742
C	-9.366185698	4.720131481	-5.141525291
C	-7.872383645	6.862251327	-4.772972003
C	-5.930975391	6.814350549	-2.954169181
C	0.231245787	5.963437107	-0.689183121
C	2.401968528	5.840960177	1.2472098
C	1.007668115	4.930223674	-3.277482425
P	-3.201231976	-2.282352643	3.521670947
C	-1.332502589	-1.744207773	6.533605276
C	-1.108294142	1.062936935	7.169675754
C	-6.479761309	-1.029641851	4.123698009
C	-7.656049687	0.299958119	2.076996104
C	-9.915636799	1.661120294	2.406107028
C	-11.11401419	1.760727759	4.762172218
C	-10.06228522	0.450692124	6.795678165
C	-7.815775009	-0.934346741	6.449546478
C	-3.545666689	-5.89123823	3.670910178
C	-5.687907478	-6.811521629	1.964725585
C	-3.717830188	-7.184300345	6.261341093
C	-2.996003938	9.049097212	3.29760045
C	1.306668143	-2.930078952	6.264018835
H	2.942260127	-2.048172111	1.123136051
H	-5.98908258	6.635932056	6.557045439
H	-5.927772305	3.526699508	5.281026764
H	-7.34406913	6.032009599	3.530167155
H	-10.73128984	2.654520977	0.78613552
Cl	-6.795965404	-2.491802329	9.212524507
H	-12.15353741	-6.315370253	-2.130261815
H	-12.86725674	2.835203362	5.003830396
H	-10.06152744	0.86093466	-3.956574409
H	-2.361915783	-2.70004448	8.065387044
Cl	-4.217846054	9.664979746	-2.777504354
H	-10.88810121	4.73614502	-6.547160281
H	-1.738304269	-6.464881606	2.789772456
H	-10.82082318	-2.379966447	0.119683915
H	-10.95043382	0.466329608	8.664324404
H	-5.692849111	-8.89917012	1.869377563
H	-5.504853486	-6.085719395	0.029303983
H	-7.543690351	-6.205913536	2.706010345
H	-5.552075853	-6.819677687	7.180547349
H	-2.215531927	-6.608264576	7.585101809
H	-3.545812198	-9.252484656	5.991652608
Cl	-4.737911914	-6.801844342	-7.389775936
H	-3.366936391	-2.544147743	-9.767937695
H	-0.162461646	-3.252751579	-9.050813083
H	-0.914912798	-0.472516571	-10.78971262
H	3.303980165	-2.425376566	-2.96162982
H	2.857840391	-2.372896981	-6.308958413
H	3.990298461	-5.174075824	-4.826277398
H	-0.024579668	1.308094886	8.94160392
H	-2.971411042	1.956176464	7.429666165
H	-0.092154385	2.050371753	5.640286379
H	1.199800351	-8.010807974	-2.335289541
H	-2.024091331	-7.220687021	-1.749810811
H	0.434249617	-5.498966989	-0.203744603
H	-1.704653915	5.515220524	4.847474456
H	-0.647520329	-5.521560555	-5.901626055
H	2.421844667	-1.844047674	4.874856588
H	1.253500698	-4.929773919	5.667953859
H	2.291529153	-2.851475794	8.106628428
H	0.0222194	0.861374966	-6.467111482
H	-4.586750831	9.836032086	2.206285497
H	-1.233416689	9.679044977	2.387929752
H	-3.04918839	9.912960947	5.202009756
H	-9.283071763	-8.16864546	-5.446768974
H	-0.343465284	7.946604529	-0.932496699
H	2.756524614	3.883224689	1.88119591
H	2.023308985	7.00416976	2.935519474
H	4.155165728	6.577358105	0.377484134
H	-3.333601622	3.085410661	-8.921238341
H	-3.9755397	3.212717731	-5.613580769
H	-5.682485853	1.079441803	-7.57467808
H	2.691822281	5.944492602	-3.987223877
H	-0.518697698	5.167442885	-4.678536719
H	1.462464724	2.896496629	-3.157498044
H	-8.171017066	8.58817411	-5.874635096
H	3.419487785	0.740147145	-0.142243466

98
N(Cl-4)P3FeNH2+ S=5
C	-9.481075378	-3.130344569	-1.346282472
C	-7.077581841	-2.083086691	-1.783249515
C	-5.363012533	-3.186425971	-3.559089414
C	-6.256437254	-5.368494628	-4.841865749
C	-8.66462676	-6.410996065	-4.410403478
C	-10.27787084	-5.285497856	-2.652729517
N	-6.427102201	0.235463656	-0.438688584
C	-6.878370691	2.513101432	-1.914859492
C	-5.440691615	4.757527272	-1.453297663
C	-6.201521813	6.947952297	-2.797671511
C	-8.16070861	6.928788584	-4.591539397
C	-9.464680114	4.680519042	-5.058581432
C	-8.843723665	2.494054882	-3.706418132
P	-2.50449184	4.421511288	0.442762833
C	-2.856094284	6.195166664	3.551659011
C	-5.441173495	5.716697455	4.758349303
P	-2.130908101	-1.789759621	-3.722514819
Fe	-1.404988704	0.010735534	0.362530731
N	2.070257341	-0.402328363	1.021395086
C	0.07721421	6.242632805	-1.19752512
C	2.572763866	5.808131854	0.224816939
C	0.323156397	5.551586414	-3.988455978
C	-1.855202727	-0.18347351	-6.929710771
C	-1.650913884	-1.90631226	-9.252314581
C	0.270472722	-4.404677608	-4.06344976
C	2.875191857	-3.199393272	-4.551460196
C	-3.928598903	1.785498289	-7.346317905
C	0.234258011	-6.185230484	-1.785169477
P	-3.350773564	-2.60019324	3.591951751
C	-1.401301848	-2.064803591	6.53116186
C	-0.979624579	0.760970037	6.965488956
C	-6.474870698	-1.040530453	4.141232777
C	-7.532181918	0.36667679	2.082419618
C	-9.726312697	1.838733764	2.39760893
C	-10.95010312	1.972101186	4.735270077
C	-9.99394705	0.608631655	6.781214201
C	-7.809518126	-0.87480714	6.467910837
C	-3.812913649	-6.164494519	3.676216529
C	-5.808995459	-7.06489233	1.795186915
C	-4.291044596	-7.364723837	6.273142433
C	-2.252279541	9.031639921	3.527173829
C	1.108672087	-3.515521778	6.343489378
H	3.100628626	-1.997357376	0.649665168
H	-5.531126349	6.680382194	6.606773582
H	-5.805586393	3.697649803	5.077951125
H	-6.981942801	6.476439171	3.574146752
H	-10.48216536	2.89014337	0.787511241
Cl	-6.890842884	-2.481253878	9.216596867
H	-12.15493392	-6.085468062	-2.301998236
H	-12.65765021	3.121536555	4.956292446
H	-9.898956187	0.748501624	-4.037749485
H	-2.493155373	-2.823891461	8.12869287
Cl	-4.753761047	9.890074474	-2.348897459
H	-10.99487073	4.640424723	-6.45395143
H	-1.937885804	-6.794204179	2.993241159
H	-10.73523748	-2.23800644	0.032849109
H	-10.91264308	0.659043879	8.633818555
H	-5.860101213	-9.151306829	1.768689175
H	-5.422274344	-6.413137125	-0.135196677
H	-7.705171228	-6.392954849	2.34226452
H	-6.21334205	-6.945633603	6.953613917
H	-2.944847162	-6.770703545	7.745365703
H	-4.123036604	-9.439132906	6.080241079
Cl	-4.431182907	-7.059415903	-7.029250205
H	-3.47976249	-2.792393506	-9.70469423
H	-0.241138503	-3.425644513	-9.058778279
H	-1.091354637	-0.742193719	-10.89469257
H	3.327747251	-1.709913023	-3.162294169
H	2.998694908	-2.358574747	-6.45381159
H	4.35187866	-4.672257159	-4.439119756
H	0.165008996	1.057855462	8.687413078
H	-2.776608624	1.786892907	7.211446261
H	0.061763809	1.598519337	5.360622029
H	1.700307545	-7.65506703	-2.006802227
H	-1.603430735	-7.15445212	-1.61105578
H	0.599997496	-5.172429872	0.000784236
H	-1.409677114	5.235866089	4.715873928
H	-0.266793425	-5.509893386	-5.742526232
H	2.213678106	-2.848775375	4.707725429
H	0.84838121	-5.577974549	6.180351211
H	2.22689863	-3.167366194	8.073431609
H	-0.032849109	0.81926242	-6.693411856
H	-3.694431599	10.11619154	2.490583456
H	-0.386125851	9.484569481	2.722825128
H	-2.23918185	9.713334058	5.501635283
H	-9.224325847	-8.108623978	-5.452258629
H	-0.457243805	8.248036634	-1.049444291
H	3.259976002	3.868541517	-0.103152591
H	2.405560897	6.11390466	2.281798953
H	4.01114592	7.142639442	-0.486547788
H	-3.543595549	2.852388531	-9.099700298
H	-4.054292147	3.14455153	-5.78193647
H	-5.78835587	0.868739229	-7.563379407
H	1.911662075	6.604379299	-4.838876202
H	-1.391717157	6.021538626	-5.070664341
H	0.718313249	3.516205859	-4.206745803
H	-8.635010972	8.677830277	-5.588995432
H	3.145029631	0.724649501	2.168819787

99
N(Cl-4)P3FeNH3+ S=4
C	-9.535204693	-3.187008007	-1.35616385
C	-7.152889317	-2.097248299	-1.8009468
C	-5.431772108	-3.152169016	-3.604391818
C	-6.321470289	-5.312371652	-4.926081394
C	-8.698129715	-6.41524039	-4.464950423
C	-10.30564415	-5.348489987	-2.668136454
N	-6.508065627	0.194942258	-0.419541878
C	-6.921934548	2.493661819	-1.87581208
C	-5.394805285	4.686507584	-1.44862626
C	-6.052050145	6.857598822	-2.882327463
C	-8.017015725	6.86547331	-4.675309067
C	-9.438892911	4.678502704	-5.062687807
C	-8.899400666	2.507691146	-3.651612295
P	-2.553142839	4.22739673	0.603478372
C	-3.128893259	6.169604338	3.595842697
C	-5.622944362	5.482001028	4.88547118
P	-2.172281765	-1.772066116	-3.642929003
Fe	-1.571048388	-0.029421146	0.321574696
N	2.422334106	-0.27621182	0.851119423
C	0.126566298	6.1004517	-0.858615966
C	2.40361259	6.162391254	0.943693327
C	0.832040748	5.083015591	-3.471587535
C	-1.811946896	-0.121061525	-6.831089743
C	-1.586891852	-1.776444611	-9.201726612
C	0.12081964	-4.491588003	-4.081621366
C	2.788740665	-3.505349382	-4.67639188
C	-3.864491834	1.871769956	-7.237900537
C	0.095404714	-6.297232662	-1.825430092
P	-3.279392938	-2.403234644	3.55876816
C	-1.315736939	-1.89569011	6.511523826
C	-0.861717007	0.910247064	7.027400163
C	-6.482389918	-1.025046037	4.168374914
C	-7.620190244	0.296450787	2.097822776
C	-9.877604171	1.666158304	2.400834692
C	-11.09558936	1.778547876	4.745459481
C	-10.0578368	0.501038208	6.805682375
C	-7.801411201	-0.876451202	6.501651897
C	-3.715915896	-5.983774339	3.700816984
C	-5.73571188	-6.893316535	1.847031551
C	-4.191410675	-7.173901182	6.302950973
C	-2.928807167	9.055947469	3.38267781
C	1.170692899	-3.392288957	6.355955901
H	3.045510983	-2.108390124	0.694449788
H	-5.774439927	6.502118659	6.699298353
H	-5.783933911	3.451730293	5.281563446
H	-7.250525797	6.047070716	3.71036955
H	-10.68456825	2.65864436	0.776957121
Cl	-6.752412885	-2.317722647	9.303985362
H	-12.16027051	-6.191018715	-2.298702554
H	-12.85372252	2.850130309	4.960795663
H	-10.01786342	0.792409411	-3.933833444
H	-2.409283658	-2.67023405	8.100447133
Cl	-4.461344826	9.760717051	-2.64360025
H	-10.97662543	4.66818102	-6.450190875
H	-1.855004306	-6.638931052	3.004352748
H	-10.79119416	-2.33288392	0.044520058
H	-10.95602174	0.552317816	8.66849125
H	-5.794595746	-8.979974809	1.828349719
H	-5.378536633	-6.244662371	-0.090729531
H	-7.622129103	-6.211954991	2.416341785
H	-6.106627325	-6.733517514	6.990837742
H	-2.839534614	-6.589820849	7.774839762
H	-4.048513365	-9.251636169	6.120509253
Cl	-4.551722868	-6.914967128	-7.234242027
H	-3.416596504	-2.63352423	-9.701319179
H	-0.194624784	-3.316633771	-9.044756511
H	-0.999721817	-0.569491647	-10.80351517
H	3.606914603	-2.376033926	-3.129875917
H	2.85495289	-2.331702841	-6.39598408
H	4.067917073	-5.126020088	-4.987561744
H	0.314321927	1.151655798	8.73763066
H	-2.65084168	1.92887937	7.337356823
H	0.121072864	1.833353714	5.432214304
H	1.467228724	-7.844445934	-2.116109656
H	-1.78086846	-7.161258914	-1.565137325
H	0.582710282	-5.327417651	-0.040789739
H	-1.564288838	5.487279033	4.806306772
H	-0.531942789	-5.557278269	-5.745007442
H	2.420914922	-2.730123251	4.826498496
H	0.877874165	-5.436927281	6.079177163
H	2.227739558	-3.158195353	8.142952743
H	0.008938405	0.871815703	-6.542900839
H	-4.558210297	9.850679353	2.359079304
H	-1.198895172	9.728803356	2.44142601
H	-2.934134304	9.870047156	5.306963255
H	-9.242495564	-8.105037278	-5.527509413
H	-0.550171087	8.052287463	-1.094778821
H	3.161118759	4.265684471	1.342829942
H	1.966169336	7.047996288	2.776895862
H	3.94704452	7.272473076	0.079274011
H	-3.439651163	2.990618219	-8.949206288
H	-4.024632895	3.175110291	-5.631425453
H	-5.723776369	0.972037329	-7.520868128
H	2.443584077	6.149741427	-4.261935255
H	-0.756941141	5.251210665	-4.80942671
H	1.362207194	3.06354464	-3.388826979
H	-8.396162817	8.598023363	-5.740434305
H	3.423174641	0.751298419	-0.456897985
H	3.005970354	0.347161588	2.594117771

97
N(Cl-4)P3FeNH S=3
C	-6.399746525	-1.035739997	4.220964102
C	-7.565312597	0.222887528	2.138389527
C	-9.86636219	1.51362528	2.404901383
C	-11.06975869	1.652514482	4.764916101
C	-9.971740879	0.486067797	6.857345598
C	-7.68493982	-0.847266271	6.559806329
N	-6.339893229	0.160458536	-0.386071049
C	-6.901655897	2.499234622	-1.829347494
C	-5.384963591	4.695929759	-1.42633883
C	-6.040711788	6.840818053	-2.889306221
C	-8.004792976	6.824048624	-4.691182767
C	-9.450410792	4.647120022	-5.009805711
C	-8.916839059	2.49221051	-3.551916013
P	-2.563861366	4.18571882	0.641652729
C	0.159621387	6.065578694	-0.712969104
C	0.808224529	5.240941893	-3.403090632
P	-3.226081874	-2.410619694	3.515878936
C	-3.735151418	-5.985758552	3.763465185
C	-4.065844043	-7.149661665	6.397352242
Fe	-2.170664159	-0.008337472	0.137744028
N	1.092401545	-0.127703913	0.490034332
P	-2.145024355	-1.902804929	-3.552125773
C	-1.586438318	-0.147105731	-6.669204464
C	-3.764096353	1.675952755	-7.211470827
C	-5.44776108	-3.15324427	-3.663234111
C	-6.396025654	-5.231638772	-5.056270297
C	-8.776152728	-6.328842111	-4.5854507
C	-10.34177004	-5.274926728	-2.746395682
C	-9.531173907	-3.137387578	-1.399540623
C	-7.127723834	-2.107636124	-1.832881282
C	0.040007392	-4.697282803	-4.010567664
C	-0.432323986	-6.746851421	-2.042077745
C	2.796118156	-3.787903123	-3.903357831
C	-3.173381192	6.176745613	3.625947924
C	-2.900446157	9.05662588	3.423329599
C	-5.703427798	5.523089344	4.855566263
C	2.419609121	5.812935538	1.104431542
C	-1.05724508	-1.895629638	6.299763005
C	1.472733496	-3.183500675	5.673702406
C	-0.703049931	0.914283519	6.856869387
C	-5.86025806	-6.860476874	2.01236936
C	-0.925909114	-1.674117831	-9.044835879
H	2.317875715	0.664682822	-0.812680503
H	-5.929216056	6.591525382	6.635939615
H	-5.84618338	3.50398311	5.311309625
H	-7.300142446	6.024509276	3.608367802
H	-10.70161358	2.465289471	0.771851081
Cl	-6.473995755	-2.142775581	9.369940584
H	-12.19916107	-6.103428019	-2.35758642
H	-12.84996953	2.690554275	4.9632353
H	-10.03523379	0.775212903	-3.814047484
H	-1.927696401	-2.806970853	7.958489016
Cl	-4.411372908	9.731231654	-2.679718585
H	-10.99074924	4.609427545	-6.394508204
H	-1.927809785	-6.684547151	2.979245847
H	-10.76259505	-2.303360729	0.032767851
H	-10.83288341	0.599878443	8.735344092
H	-5.976032131	-8.946649489	1.994233658
H	-5.559636647	-6.223797904	0.059471571
H	-7.705551063	-6.12460429	2.654537985
H	-5.901777233	-6.628955187	7.233888648
H	-2.571337122	-6.596185447	7.739481096
H	-4.011085449	-9.235002799	6.230321239
Cl	-4.669363989	-6.674839628	-7.500375938
H	-2.545744561	-2.801409389	-9.708067391
H	0.691934562	-2.958097922	-8.771488884
H	-0.410480642	-0.345462724	-10.57616411
H	3.205795664	-3.039684958	-1.998580028
H	3.213443386	-2.287078848	-5.292913142
H	4.079491645	-5.389950579	-4.300856054
H	0.615334514	1.162397001	8.461054123
H	-2.506415581	1.829194426	7.363213946
H	0.09542928	1.870112666	5.187706419
H	0.916371666	-8.322544756	-2.29679204
H	-2.35930985	-7.531499727	-2.176875689
H	-0.166004882	-5.961725015	-0.131683676
H	-1.649999256	5.466677239	4.869975425
H	-0.367772831	-5.466773615	-5.902266672
H	2.220711666	-2.413157596	3.875660115
H	1.290524213	-5.256802365	5.495763904
H	2.846277157	-2.802012212	7.203193827
H	0.089554122	0.993691701	-6.155962405
H	-4.437175228	9.893373936	2.292039379
H	-1.092751145	9.668334009	2.59253418
H	-3.003417334	9.885335041	5.341802246
H	-9.357024306	-7.990300666	-5.674426171
H	-0.436659018	8.057223428	-0.781362072
H	2.800351143	3.804047054	1.534361245
H	2.092486189	6.808407361	2.90773672
H	4.124983022	6.650819319	0.234137068
H	-3.326798608	2.849763702	-8.884175143
H	-4.111522503	2.95134782	-5.611092
H	-5.535999953	0.642023116	-7.603301762
H	2.400602256	6.373781688	-4.14280314
H	-0.809963077	5.483679105	-4.697628622
H	1.359527562	3.231059413	-3.432065802
H	-8.355807716	8.529722991	-5.80919388

97
N(Cl-4)P3FeNH+ S=6
C	-6.473982527	-1.064129353	4.187419574
C	-7.523220837	0.313146518	2.10297039
C	-9.743989195	1.748395406	2.391425746
C	-10.99827791	1.86353075	4.715681176
C	-10.03769799	0.53821668	6.786889049
C	-7.816649952	-0.893676055	6.505370878
N	-6.391301339	0.183953501	-0.418385366
C	-6.821488045	2.479364151	-1.898919652
C	-5.376112114	4.724343681	-1.442475201
C	-6.065096814	6.881879913	-2.880775997
C	-8.007763625	6.848830492	-4.693214222
C	-9.356799428	4.617349277	-5.106230876
C	-8.771103379	2.451065503	-3.707805191
P	-2.570208956	4.452219338	0.661288874
C	0.168077912	6.131951545	-0.858838954
C	0.752016515	4.973848002	-3.444390596
P	-3.357039895	-2.625668638	3.702665136
C	-3.802888651	-6.182499829	3.761373258
C	-4.132071385	-7.385771607	6.379877945
Fe	-1.642805069	-0.045139888	0.295558837
N	1.636888336	-0.206006605	0.789453879
P	-2.165374816	-1.860269083	-3.897626292
C	-1.803728477	-0.157331039	-7.024745098
C	-3.898283916	1.788984834	-7.446575435
C	-5.410242458	-3.195538231	-3.639824183
C	-6.336325426	-5.357556893	-4.932668979
C	-8.717935935	-6.42758786	-4.438560398
C	-10.27692598	-5.335932757	-2.609624864
C	-9.453164123	-3.195228316	-1.296975738
C	-7.068811622	-2.123604309	-1.785277191
C	0.176487193	-4.522783602	-4.132154533
C	-0.006370267	-6.237065671	-1.810442674
C	2.827376116	-3.369559331	-4.419075431
C	-3.112611379	6.297119278	3.683072456
C	-2.786144182	9.173647171	3.510343928
C	-5.636703458	5.643735129	4.930671539
C	2.442257489	5.958521929	0.942306268
C	-1.286232644	-2.021092336	6.528132629
C	1.243927346	-3.384253842	6.097851437
C	-0.911989391	0.815505644	6.946672953
C	-5.909338027	-7.050275298	1.984711328
C	-1.476055635	-1.827282024	-9.371656455
H	3.553231263	-0.255056336	1.071484167
H	-5.78849193	6.652943371	6.750235921
H	-5.830457079	3.612476067	5.315894101
H	-7.24105449	6.244305212	3.741122953
H	-10.50198858	2.781916864	0.770069069
Cl	-6.824367987	-2.443395104	9.254060687
H	-12.13929266	-6.148220197	-2.211888535
H	-12.7318881	2.978658142	4.908089312
H	-9.841102221	0.710703322	-4.019763071
H	-2.247237752	-2.831703589	8.186429672
Cl	-4.541316146	9.799282582	-2.540886075
H	-10.87981098	4.569045987	-6.509443238
H	-1.97117333	-6.806077328	2.967726076
H	-10.67553725	-2.332857464	0.127796509
H	-10.97558608	0.589322433	8.629955955
H	-6.002760418	-9.135317856	1.978639638
H	-5.604141587	-6.424384775	0.029693267
H	-7.763607229	-6.334216492	2.615764584
H	-6.011118677	-6.967235063	7.172160744
H	-2.699517246	-6.789124595	7.767562426
H	-3.97029382	-9.458820073	6.175910354
Cl	-4.586397452	-6.920581504	-7.264621264
H	-3.267451759	-2.739554874	-9.911728846
H	-0.0416061	-3.319356867	-9.145010261
H	-0.870356835	-0.618161544	-10.96445181
H	3.239130433	-2.118912119	-2.79961415
H	3.048445728	-2.280003714	-6.182118105
H	4.240277103	-4.90679296	-4.454454884
H	0.291652773	1.120223983	8.626323901
H	-2.71915528	1.79832764	7.277008419
H	0.057942783	1.658850733	5.301388563
H	1.361566577	-7.80472956	-1.977740129
H	-1.90520677	-7.072428558	-1.613108022
H	0.455244474	-5.154500151	-0.084633275
H	-1.572331512	5.51987114	4.866787457
H	-0.29415288	-5.627402226	-5.833178284
H	2.131301164	-2.693891531	4.338342551
H	1.045460748	-5.45825284	5.987241987
H	2.523139657	-2.962325239	7.693957593
H	-0.010338692	0.867046035	-6.681260917
H	-4.373638856	10.05684847	2.493949058
H	-1.017729017	9.761420029	2.583087439
H	-2.751736048	9.953799819	5.447851787
H	-9.309293603	-8.103485813	-5.49820732
H	-0.377657988	8.125164751	-1.11299956
H	2.854777145	3.96105117	1.383343781
H	2.143208328	6.997576505	2.723594247
H	4.116562403	6.789908831	0.012884153
H	-3.493366628	2.889281655	-9.17414039
H	-4.065280905	3.120034223	-5.860840095
H	-5.74433659	0.85617822	-7.70950626
H	2.374569389	5.95913609	-4.312542121
H	-0.862950998	5.141546078	-4.752765162
H	1.260840394	2.959581357	-3.225373227
H	-8.43368144	8.576960475	-5.747619044

96
N(Cl-4)P3FeN S=2
C	-6.518529041	-1.006241372	4.185794409
C	-7.661516665	0.294579958	2.083326687
C	-9.955502462	1.60477622	2.38967208
C	-11.18353721	1.690715295	4.727008195
C	-10.13049677	0.426014191	6.816529403
C	-7.845419143	-0.882906506	6.509002931
N	-6.468953965	0.222099513	-0.436906572
C	-6.981682019	2.567132482	-1.852247196
C	-5.373687595	4.704588484	-1.480496491
C	-5.991864257	6.896442142	-2.924542055
C	-8.02877738	6.963672929	-4.624998888
C	-9.576653946	4.841971574	-4.909790065
C	-9.043169141	2.638942075	-3.508869942
P	-2.567807114	4.136378071	0.51730686
C	0.247726089	5.859853658	-0.838896674
C	0.833408909	5.032964304	-3.541121898
P	-3.34520643	-2.297578167	3.561374093
C	-3.704282742	-5.888586944	3.592830474
C	-3.988918961	-7.140596648	6.196179557
Fe	-2.070140178	-0.031974166	0.268123793
N	0.812790108	-0.232931423	0.651125926
P	-2.209694563	-1.87478029	-3.528991746
C	-1.841354814	-0.156822703	-6.680408651
C	-4.067631724	1.61188159	-7.192458292
C	-5.416060925	-3.234241712	-3.566667215
C	-6.296990777	-5.426862599	-4.834510935
C	-8.727513067	-6.428336192	-4.498237949
C	-10.4209061	-5.206369354	-2.849746694
C	-9.646067366	-3.034830251	-1.561684795
C	-7.209522519	-2.030960486	-1.902976894
C	0.255713961	-4.425097989	-3.91751377
C	0.114182922	-6.399277873	-1.819339505
C	2.885279215	-3.196067354	-4.041668777
C	-3.064629343	6.023832754	3.553989043
C	-2.616871963	8.885346773	3.377607675
C	-5.638328623	5.500157517	4.757497036
C	2.534009362	5.46046193	0.906095335
C	-1.20305068	-1.860270973	6.380794462
C	1.357949641	-3.1152929	5.840654041
C	-0.883942076	0.918629889	7.085633964
C	-5.824126496	-6.773105387	1.843097142
C	-1.361693188	-1.835249109	-8.999329384
H	-5.778272292	6.515231469	6.577348656
H	-5.933528411	3.480988922	5.131517302
H	-7.195808777	6.165121908	3.538083218
H	-10.76550333	2.610571616	0.774783936
Cl	-6.671564732	-2.280052846	9.2982028
H	-12.3281122	-5.961460453	-2.568888037
H	-12.94829576	2.752569418	4.934656971
H	-10.2064751	0.949099833	-3.750881498
H	-2.137242463	-2.839160448	7.963205773
Cl	-4.174758409	9.685033519	-2.816022642
H	-11.18827475	4.890053765	-6.20885206
H	-1.883095085	-6.493338991	2.76959585
H	-10.93269118	-2.117079085	-0.229630071
H	-11.04251262	0.449044283	8.672650538
H	-5.94416001	-8.85838416	1.86525607
H	-5.506609042	-6.176184365	-0.116556418
H	-7.671394263	-6.017821535	2.452524371
H	-5.819768788	-6.668136769	7.071602747
H	-2.486628259	-6.629962411	7.545920227
H	-3.918991535	-9.215738931	5.945936353
Cl	-4.358037277	-7.190961629	-6.895166577
H	-2.987177027	-3.075629438	-9.399885184
H	0.331168836	-3.035886608	-8.81808953
H	-1.069962937	-0.605018499	-10.66513431
H	3.300752513	-2.191180916	-2.259698606
H	3.069918686	-1.837148284	-5.614480279
H	4.331548986	-4.678837186	-4.322179724
H	0.299166324	1.081452472	8.801509073
H	-2.714793792	1.831915632	7.478069611
H	0.066221673	1.940166704	5.540153571
H	1.479821859	-7.936156233	-2.189255285
H	-1.782559765	-7.252778351	-1.686641046
H	0.591508846	-5.532942376	0.013345246
H	-1.593071256	5.209481733	4.791194632
H	-0.155343047	-5.358443175	-5.73157149
H	2.250004311	-2.256752523	4.157813234
H	1.202513997	-5.171630518	5.521541658
H	2.630532794	-2.825588435	7.473428443
H	-0.138057722	1.006566405	-6.347794174
H	-4.028724152	9.811667847	2.15831102
H	-0.726066796	9.386813948	2.665490837
H	-2.788615944	9.709437443	5.292051426
H	-9.255825692	-8.155145256	-5.506272671
H	-0.268617011	7.875539488	-0.859241466
H	3.003980472	3.429446642	1.032259121
H	2.209581179	6.179141786	2.837051514
H	4.186913127	6.47637681	0.13069157
H	-3.740818707	2.673784845	-8.961873122
H	-4.345708704	2.98446905	-5.661863272
H	-5.841844568	0.534425889	-7.410644182
H	2.423284639	6.154235196	-4.30261161
H	-0.801667179	5.297355888	-4.807767531
H	1.380805879	3.022584826	-3.563014375
H	-8.367191426	8.694376719	-5.708875879

99
N(Cl-4)P3FeNNH2 S=1
C	2.422713941	1.546113452	3.520149717
C	4.461494114	0.691180562	1.95454752
C	6.813897015	1.858392585	2.462717554
C	7.110765432	3.887487911	4.158888489
C	5.035088356	4.744820753	5.552928119
C	2.706097272	3.523590908	5.275521992
P	3.541807868	-1.342310267	-0.850824625
C	5.967384745	-1.150892348	-3.522870923
C	8.581594084	-2.459898083	-3.503367059
N	-0.000449755	0.407421175	3.30594548
C	-2.160886716	1.99098144	3.555366653
C	-3.72168145	1.636684246	5.678927499
C	-5.882794934	3.123670056	6.019469376
C	-6.427672898	5.02657703	4.26541802
C	-4.824338539	5.389604759	2.172973405
C	-2.695091507	3.856963165	1.666543808
P	-0.798316695	3.575282477	-1.346259795
C	1.851521541	5.974303032	-0.711419529
C	1.133501199	8.102431346	1.122973535
Fe	-0.0755607	-0.331384265	-2.584011516
N	0.297826508	-1.084585638	-5.537407798
N	1.190805254	-2.163405721	-7.672259758
P	-3.07507008	-2.373208786	-0.586073994
C	-6.371992117	-1.158005278	0.459955562
C	-7.470667553	-2.51035755	2.778046705
C	-2.437472703	4.985496274	-4.251819551
C	-4.890076442	3.571848845	-4.850520695
C	4.104519178	-4.684580063	0.409484756
C	6.128000128	-4.890329665	2.471453758
C	-1.970364528	-3.75052623	2.556421514
C	-0.266649806	-2.185606224	3.962680114
C	1.164713805	-3.105402074	6.004897698
C	0.962883495	-5.63827949	6.738684025
C	-0.784842948	-7.199093121	5.5147651
C	-2.267249952	-6.228216084	3.529547325
C	-3.953014165	-5.22502284	-2.603262156
C	-1.673518788	-6.984331415	-2.870575256
C	4.556775995	-6.604417094	-1.728621312
C	-2.713918849	7.855731378	-4.734912919
C	-4.847771143	-4.458196542	-5.262116275
C	6.122489686	1.540162704	-4.563730187
C	3.059984396	7.055224491	-3.129524428
C	-8.383622595	-1.104371071	-1.62768348
H	2.26346861	-5.14609087	1.261395974
H	-1.000919903	4.25783077	-5.590412727
H	1.068590996	4.08125098	6.411685815
H	-5.502325033	-6.207878851	-1.614617914
H	2.429076649	-1.800617988	6.999001359
H	2.103463608	-6.377940975	8.301132269
Cl	9.626325397	0.849224027	1.024189991
H	-1.075312752	-9.158436766	6.113676004
H	8.985721466	4.730755522	4.391852037
H	5.250579497	6.313728081	6.888125458
H	4.78803879	-2.2057148	-4.892236399
H	-3.207375475	0.171555008	7.048107782
H	3.286133591	4.782766454	0.213488031
H	-5.971853947	0.815717293	0.973904378
Cl	-5.66726033	7.920008523	0.20293391
H	-7.115164714	2.830547077	7.657884611
H	-4.943750334	-6.165390249	-6.466742986
H	-3.506953759	-3.109918519	-6.118430555
H	-6.728426592	-3.581762348	-5.278044776
H	-8.068979414	6.265874546	4.495146357
H	-2.212914656	-8.735213701	-3.87514611
H	-0.82650196	-7.530507621	-1.050035775
H	-0.202344316	-6.003833782	-3.970860738
H	-1.895058941	8.330101771	-6.597317392
H	-1.790097882	9.062372538	-3.320490702
H	-4.721550666	8.407518182	-4.777673642
H	7.136433582	1.549630232	-6.391904162
H	7.136539406	2.819087777	-3.262854055
H	4.199895546	2.2653281	-4.87042896
Cl	-4.587812857	-8.379846922	2.442238592
H	5.022737106	7.637348957	-2.717178627
H	2.043355199	8.735833531	-3.814967781
H	3.143924141	5.685755079	-4.694017356
H	-5.56865442	4.088397924	-6.760703114
H	-6.388929733	4.062145849	-3.484498144
H	-4.562915715	1.515267452	-4.804178941
H	4.004887147	-8.514860295	-1.087146217
H	6.5576596	-6.687977004	-2.290217683
H	3.441542779	-6.180056413	-3.434225759
H	2.805001759	9.30248114	1.497677881
H	0.47169454	7.356299438	2.949284239
H	-0.377709011	9.323315371	0.361413903
H	6.170883683	-6.839306273	3.228485606
H	5.740268009	-3.605030546	4.062450095
H	8.034635531	-4.43660831	1.762222532
H	-10.03400358	-0.02083612	-0.939490576
H	-9.062824182	-3.023448431	-2.087011653
H	-7.733377281	-0.194774073	-3.377106897
H	8.767155742	-3.658351058	-5.207376578
H	8.930061473	-3.670148619	-1.852105466
H	10.12119176	-1.058573558	-3.561466689
H	-9.230148093	-1.547542085	3.370795212
H	-6.172465384	-2.496772309	4.404018094
H	-7.944656221	-4.496654358	2.352404791
H	1.031756454	-1.044752101	-9.250568474
H	0.519657679	-3.958354531	-7.998163817

99
N(Cl-4)P3FeNNH2 S=3
C	2.388285021	1.474742275	3.35369508
C	4.475544228	0.605978479	1.865290085
C	6.811285413	1.797036957	2.397359486
C	7.064161006	3.830408733	4.094144582
C	4.95660992	4.669955473	5.450540868
C	2.631815918	3.444745865	5.117472857
P	3.669965315	-1.542728952	-0.845661894
C	5.99715549	-1.301913592	-3.57388219
C	8.624704406	-2.580536309	-3.577761798
N	-0.047364096	0.339946614	3.03698076
C	-2.184636794	1.972981798	3.380757848
C	-3.724406435	1.591259009	5.510983758
C	-5.849295759	3.120421617	5.920538434
C	-6.360260698	5.101436641	4.246288322
C	-4.753237593	5.512907499	2.164142715
C	-2.67658353	3.936223948	1.581547706
P	-0.77358018	3.809508362	-1.410763707
C	1.868236168	6.176129563	-0.727776998
C	1.184149639	8.342039171	1.069796641
Fe	-0.10639914	-0.338444281	-2.282723029
N	0.138120083	-0.161584813	-5.538872336
N	0.86452325	-1.664466999	-7.397603182
P	-3.261912972	-2.553945973	-0.559808691
C	-6.529908972	-1.322950023	0.474948649
C	-7.640553933	-2.655698276	2.796926959
C	-2.514138892	5.123958397	-4.251672152
C	-5.035842357	3.744059587	-4.611088614
C	4.294865622	-4.82902317	0.528444906
C	6.348366761	-4.958348468	2.565898491
C	-2.04845557	-3.847323672	2.529039382
C	-0.32603445	-2.227885067	3.8511995
C	1.11465685	-3.06940657	5.913992422
C	0.933027712	-5.585796126	6.730104668
C	-0.790060482	-7.208443486	5.553262601
C	-2.295941664	-6.310045005	3.551549406
C	-3.986023901	-5.368112903	-2.656516528
C	-1.56351405	-6.927427982	-2.921257711
C	4.700916746	-6.836847739	-1.537575669
C	-2.735055436	7.979293011	-4.826619439
C	-4.827789179	-4.475699185	-5.295154357
C	6.113341522	1.40887965	-4.576948822
C	3.147367222	7.139581866	-3.15400394
C	-8.50171914	-1.256299383	-1.647463244
H	2.463560372	-5.245889196	1.430713546
H	-1.208591357	4.252163481	-5.646427989
H	0.969323682	4.01852908	6.206894304
H	-5.487687214	-6.509036946	-1.771232746
H	2.386744894	-1.735418657	6.857842596
H	2.088485639	-6.262510834	8.30995918
Cl	9.642928531	0.781611516	1.001035176
H	-1.041473426	-9.158650305	6.199392091
H	8.92662784	4.693110287	4.355159224
H	5.134591886	6.238673828	6.791316677
H	4.799252425	-2.350619	-4.937873285
H	-3.241195904	0.069273581	6.827463359
H	3.249650539	4.952233314	0.24274855
H	-6.096128007	0.650196181	0.982708612
Cl	-5.484860184	8.174677466	0.327185293
H	-7.076574617	2.79464606	7.556633085
H	-4.737741839	-6.082412374	-6.631030107
H	-3.571045711	-2.963262543	-5.990267438
H	-6.771484002	-3.749290349	-5.326782703
H	-7.969286912	6.370434983	4.536162863
H	-1.873818419	-8.584205685	-4.155481312
H	-0.819638475	-7.60641603	-1.099949111
H	-0.089969861	-5.719652987	-3.77522873
H	-2.009684059	8.373072254	-6.745793175
H	-1.697276424	9.200239397	-3.505253006
H	-4.724744303	8.593363298	-4.772312489
H	7.103926513	1.448463743	-6.416820201
H	7.145723475	2.662170588	-3.266093046
H	4.182631008	2.131029043	-4.841631423
Cl	-4.590014388	-8.491348323	2.483198406
H	5.081743805	7.791080068	-2.709663186
H	2.122859757	8.74750259	-3.989141949
H	3.311646784	5.664406843	-4.614195324
H	-5.802808496	4.14100601	-6.516624197
H	-6.454316147	4.354308848	-3.207743972
H	-4.744134783	1.690193731	-4.440829959
H	4.218486671	-8.72597105	-0.785876628
H	6.67793122	-6.908513713	-2.181545202
H	3.506581483	-6.520439554	-3.213301657
H	2.897175041	9.451102431	1.52970496
H	0.394884732	7.627000817	2.860070268
H	-0.222205337	9.641979889	0.241497551
H	6.427975254	-6.885011189	3.376105342
H	5.962252248	-3.633446358	4.125682221
H	8.238176043	-4.50022783	1.815223681
H	-10.16210244	-0.164379718	-0.999723706
H	-9.173569693	-3.17360418	-2.127041721
H	-7.798140085	-0.346777974	-3.378556317
H	8.847875393	-3.721847746	-5.315584186
H	8.970206815	-3.834343143	-1.957431242
H	10.14149876	-1.154129449	-3.570788708
H	-9.390270257	-1.676015116	3.391876997
H	-6.333821539	-2.645304783	4.417792307
H	-8.127744227	-4.640946287	2.382528915
H	0.828261295	-0.983245295	-9.211487047
H	0.686172787	-3.603626479	-7.262011553

99
N(Cl-4)P3FeNNH2+ S=4
C	7.717108628	18.95329739	32.82704872
C	8.517946218	21.05752445	31.41571432
C	7.45909676	21.59027982	28.98954974
C	5.77614635	19.753432	28.00555989
C	4.972472281	17.64392694	29.40645356
C	5.913382041	17.28278704	31.84777563
N	10.57083131	22.6205037	32.38702221
Fe	9.714800485	27.20593929	30.88080466
N	9.229809832	30.19177272	29.62678618
N	9.289128335	32.20320288	28.28076071
P	7.910408714	24.84572804	27.74714551
C	4.722911268	25.8798372	26.51021771
C	4.832844196	28.70987216	25.88308564
C	10.6360193	22.71701958	35.14441043
C	9.122598109	24.49189571	36.50689542
C	9.209285516	24.27867225	39.17982422
C	10.68211539	22.45476149	40.43630501
C	12.15748127	20.77188856	39.03489734
C	12.13902621	20.91594805	36.39458521
P	7.443011411	26.95173899	34.60433993
C	7.612242056	30.05850734	36.33696179
C	6.187494376	32.0633726	34.79111668
C	13.00512549	21.98748702	31.25342275
C	15.00628499	23.81410197	31.1543822
C	17.3050707	22.97264661	30.0539531
C	17.62445331	20.53143603	29.05382877
C	15.62870031	18.80947411	29.17628492
C	13.34306899	19.53001157	30.29035028
P	14.21025298	27.10832359	32.12373612
C	16.04062659	27.88778271	35.13579706
C	15.60491811	25.94252319	37.22373468
C	15.76237009	29.32901069	29.80833595
C	14.94279964	28.77966919	27.09126125
C	15.15294664	32.04095667	30.66441023
C	3.945990053	26.1526872	34.88750216
C	3.479235256	23.33695368	34.41758775
C	2.543490118	27.023987	37.2729696
C	9.88678824	24.735797	24.73531323
C	12.05657368	22.84240102	25.01486419
C	8.504984586	24.36186177	22.21348693
C	2.50580142	25.30966525	28.26873827
C	18.877183	28.43024938	34.86490671
C	10.34265821	30.84378304	36.83794142
H	10.69802121	26.66455164	24.73336303
H	6.642770975	29.79577116	38.15938722
H	15.08437226	29.66137761	35.69420924
H	3.178173537	27.23638466	33.26854544
H	17.81746427	29.04152099	29.93228308
H	4.452175874	24.80248354	24.74892492
H	4.35201283	22.17953611	35.91963278
H	4.238018881	22.70088887	32.5941721
H	1.4279262	22.94575203	34.42194168
H	6.153152383	33.85925304	35.85751749
H	4.209013474	31.53233877	34.40154586
H	7.129127901	32.40854997	32.96559966
H	16.38483076	24.08031336	36.70103454
H	13.59420604	25.70718237	37.67090813
H	16.57506004	26.56101922	38.96536865
Cl	4.554627377	19.95404155	24.93364376
H	11.33343029	20.89617207	25.22941992
H	13.26584533	23.26691476	26.65095884
H	13.26313547	22.88755602	23.31103609
H	3.082426783	29.27333747	24.89232301
H	6.448129183	29.20389381	24.65806878
H	4.984262282	29.80761029	27.64891188
H	11.78961018	18.17268554	30.39355956
Cl	7.546746038	26.31007871	41.20147024
H	13.29163254	19.61155325	35.2765004
H	12.87436778	28.95426666	26.88101599
H	15.49469605	26.86019877	26.49566871
H	15.85092644	30.12373502	25.77730255
H	3.626465709	16.31827272	28.56147197
H	2.681351309	26.36388488	30.05198967
H	2.319644499	23.28644319	28.71561315
H	0.72859147	25.91554924	27.35338139
H	0.501187496	26.66703286	37.00827188
H	2.765294833	29.05421617	37.67504663
H	3.158104646	25.9632875	38.95443658
H	11.37146103	31.0432304	35.03419782
H	11.34112714	29.45511212	38.03180236
H	10.39375452	32.68243176	37.82791603
H	8.521204106	18.60808033	34.69773776
H	5.286323667	15.65821594	32.96858354
H	15.74667969	33.40181649	29.19366662
H	16.15530273	32.56404231	32.41454607
H	13.11321404	32.27829115	31.0332054
H	19.56437813	29.21859777	36.67429681
H	19.34302128	29.81263507	33.37957819
H	19.95574797	26.69165221	34.4865174
H	15.85680348	16.89763629	28.41496717
H	13.31762572	19.35327304	39.99981229
Cl	19.98521636	24.9032324	29.78660788
H	9.892396947	24.57675954	20.66519462
H	6.99857806	25.76007203	21.87884289
H	7.679446386	22.45782852	22.06290032
H	19.4392707	20.02111171	28.20238621
H	10.66255672	22.40195121	42.50555891
H	7.688594551	32.90119213	27.41391498
H	10.93911436	33.20523017	27.98843897

100
N(Cl-4)P3FeNNH3+ S=5
C	-9.489157736	-3.079293617	-1.446056232
C	-7.052089435	-2.067891404	-1.771531323
C	-5.267061688	-3.182072042	-3.467282739
C	-6.146525113	-5.330813489	-4.814831327
C	-8.592915433	-6.33105687	-4.512187907
C	-10.26840332	-5.200883479	-2.815674932
N	-6.464813575	0.257361802	-0.402222538
Fe	-1.544533641	0.079742663	0.468141855
N	1.821127186	-0.085453416	1.041329807
N	3.842569121	0.639485213	2.570424385
P	-2.000770221	-1.821102619	-3.508132948
C	0.343811104	-4.493785754	-3.790658344
C	3.013368632	-3.351365048	-3.907613494
C	-1.668083935	-0.240711425	-6.725799872
C	-1.15288601	-1.923824352	-9.030596793
C	-3.894370294	1.528215855	-7.250930199
C	0.075632509	-6.358569393	-1.603290895
P	-2.524390656	4.435194795	0.302981681
C	-2.694492464	6.132063039	3.479308956
C	-5.200497975	5.57189719	4.812009966
C	-5.567900419	4.797982529	-1.402486707
C	-6.970916249	2.531618859	-1.871684919
C	-8.928657406	2.489493084	-3.669184858
C	-9.585204957	4.6761859	-5.008125744
C	-8.344078185	6.952876923	-4.503158796
C	-6.394324901	6.991211908	-2.70079848
C	-0.109303649	6.400271869	-1.43523566
C	2.495404147	5.826008663	-0.290040836
C	-0.089693961	5.939069088	-4.281881314
P	-3.477105535	-2.795789344	3.515281782
C	-1.392669579	-2.375038041	6.381504999
C	-0.964724089	0.435772736	6.903322635
C	-6.515180446	-1.114331817	4.15342718
C	-7.565004572	0.344466839	2.121039951
C	-9.71952669	1.862455496	2.490857466
C	-10.88732264	2.01636991	4.855930981
C	-9.915160588	0.634643735	6.883391694
C	-7.780610985	-0.903823885	6.512168223
C	-4.083337238	-6.345853426	3.635504269
C	-6.173189149	-7.161445997	1.819031479
C	-4.514194796	-7.528553644	6.247360899
C	-2.113885448	8.971042074	3.539904914
C	1.076312417	-3.825588042	5.872624428
H	-5.20176976	6.433073735	6.712998868
H	-5.53201452	3.532973399	5.03341028
H	-6.809363562	6.370465219	3.750613157
H	-10.48133577	2.943312704	0.903187047
Cl	-6.792652714	-2.510620222	9.239479561
H	-12.17312821	-5.971725446	-2.561867705
H	-12.56342468	3.203956961	5.11489716
H	-9.948629528	0.729447516	-4.027199144
H	-2.346418138	-3.209801884	8.029928223
Cl	-5.040869029	9.968758891	-2.156313579
H	-11.10459957	4.614189655	-6.414329542
H	-2.262338554	-7.049207603	2.887439172
H	-10.78401509	-2.174863131	-0.111764073
H	-10.78409446	0.713622949	8.758755909
H	-6.342480264	-9.241820931	1.829840713
H	-5.789901666	-6.567556096	-0.130778497
H	-8.016070862	-6.371774799	2.391444643
H	-6.376285575	-7.007735673	7.017773898
H	-3.071770618	-7.0145916	7.658978763
H	-4.465326478	-9.607870332	6.044056603
Cl	-4.249689829	-7.039097568	-6.928563707
H	-2.823643907	-3.051013866	-9.549895424
H	0.447712026	-3.230203367	-8.76536995
H	-0.685473589	-0.697339179	-10.65708597
H	3.364674389	-2.229204096	-2.177898031
H	3.281662499	-2.112819642	-5.564200336
H	4.417586327	-4.892126795	-4.042866863
H	0.428860118	0.701882081	8.440323827
H	-2.725421612	1.383631019	7.491445092
H	-0.289407778	1.39880552	5.171485009
H	1.450716297	-7.915561998	-1.81585485
H	-1.829360722	-7.204388134	-1.537339453
H	0.448840192	-5.396139432	0.207431458
H	-1.175817836	5.141387341	4.526846513
H	-0.05678627	-5.490706997	-5.571872624
H	1.809303169	-3.353840589	3.969639975
H	0.813052779	-5.892801034	5.954381539
H	2.500515856	-3.34134761	7.326320823
H	0.041267839	0.923212475	-6.398584344
H	-3.594077693	10.0746856	2.57894138
H	-0.278177136	9.466116306	2.687785826
H	-2.046599859	9.596480953	5.532035307
H	-9.134138667	-8.002980729	-5.604581893
H	-0.59935121	8.391119138	-1.083066298
H	2.967578678	3.836739316	-0.728188958
H	2.535857514	6.133391516	1.779388804
H	3.937378571	7.076081398	-1.133809224
H	-3.549665349	2.613292822	-9.001905081
H	-4.206887532	2.881826685	-5.707029616
H	-5.656904631	0.441971038	-7.515459732
H	1.393236497	7.104512328	-5.175115173
H	-1.89927681	6.437892537	-5.178369282
H	0.325507216	3.942031076	-4.697749565
H	-8.865053004	8.704186287	-5.472981365
H	3.560089079	0.31589229	4.510778171
H	5.51393362	-0.311595053	2.130280712
H	4.287877415	2.573104016	2.419709277

98
N(Cl-4)P3FeNNH S=4
C	7.652538576	18.9915171	32.81493936
C	8.471024318	21.06033258	31.37766657
C	7.350033106	21.66394701	28.97148774
C	5.42416218	19.95834823	28.15320986
C	4.564675051	17.92235352	29.61456154
C	5.671224975	17.43807907	31.97016753
N	10.56401317	22.57638238	32.33886065
C	12.99115663	21.98569178	31.19389071
C	14.98367442	23.82942387	31.19968083
C	17.31544151	22.99393815	30.15726443
C	17.66409976	20.57941995	29.10917885
C	15.65975985	18.85631475	29.10817163
C	13.34018149	19.55800786	30.17860511
P	14.05123441	27.14468381	32.0231082
C	15.83195358	28.0701923	35.03650896
C	15.47538305	26.12618001	37.14055649
P	8.024820294	24.85872746	27.6922792
Fe	9.776258159	27.13566415	30.99098325
N	9.235129411	30.2746202	30.21968019
N	8.561693378	32.08168026	28.87523642
C	10.66749458	22.62573635	35.09476355
C	9.120706494	24.33590071	36.50476758
C	9.303197346	24.10570561	39.17349363
C	10.88311233	22.33340328	40.3766388
C	12.37243195	20.70928193	38.92588093
C	12.26689264	20.86803405	36.28318208
P	7.427111256	26.79676444	34.59237608
C	7.452323982	29.8630832	36.43965707
C	5.733631291	31.77842646	35.08721976
C	15.66108266	29.29762423	29.66465818
C	14.80496302	28.70819597	26.96828733
C	15.13222768	32.0624712	30.39010136
C	3.923158381	25.9478201	34.95010312
C	3.375381577	23.2279864	34.14251732
C	2.649488636	26.46780659	37.50439303
C	9.980473303	24.45365144	24.69715966
C	12.302068	22.78948112	25.11205659
C	5.021529571	26.2331026	26.32860369
C	5.609517858	28.66873093	24.85523336
C	8.567744281	23.51823889	22.33878711
C	3.089687111	26.7223716	28.41881654
C	18.63917388	28.77164731	34.81286365
C	10.13327845	30.88124119	36.7624941
H	10.61445752	26.42050107	24.3579935
H	6.666504046	29.46918491	38.32399749
H	14.77576864	29.79535164	35.56226668
H	3.075157007	27.23172271	33.53291057
H	17.70943051	28.94953857	29.79674248
H	4.241550779	24.8048098	25.02967587
H	4.212118294	21.86901253	35.48584426
H	4.121356638	22.80031114	32.25466579
H	1.311910243	22.89567428	34.10859485
H	5.821040573	33.6118123	36.0879677
H	3.735939434	31.18440239	35.0532028
H	6.338594987	32.08925051	33.12139247
H	16.34525045	24.29837642	36.63584277
H	13.47287995	25.78686645	37.55855447
H	16.38908453	26.80071775	38.89414676
Cl	3.971287816	20.2030432	25.16132553
H	11.73156724	20.82362737	25.50599835
H	13.48438649	23.44160105	26.6863742
H	13.48165584	22.77667634	23.38667427
H	3.816783808	29.42759015	24.09028545
H	6.876456399	28.35106608	23.23261812
H	6.463936743	30.14715628	26.05973913
H	11.76490012	18.22020081	30.2169023
Cl	7.644633852	26.0643973	41.29524223
H	13.42050808	19.61011139	35.11594549
H	12.72602806	28.83455251	26.80675921
H	15.40533468	26.80220686	26.38324323
H	15.64087204	30.07612337	25.62896283
H	3.054250967	16.71881718	28.86844853
H	3.863123672	28.06197766	29.8174671
H	2.55431258	24.96578234	29.40006628
H	1.355398511	27.5567934	27.606548
H	0.587117123	26.18697061	37.29258874
H	2.937721005	28.40447919	38.21226365
H	3.318555623	25.14675385	38.96973013
H	10.99663952	31.22234431	34.8959379
H	11.3289592	29.54364579	37.82550096
H	10.09781207	32.68188941	37.82442759
H	8.561109453	18.59545885	34.62747585
H	5.016965883	15.85170878	33.12806131
H	16.09459906	33.32739718	29.03357469
H	15.83361465	32.54352555	32.29237528
H	13.09623675	32.47964903	30.32399119
H	19.24923228	29.63054862	36.62074197
H	19.04764952	30.14901955	33.30531384
H	19.82117679	27.09261997	34.47968604
H	15.90318303	16.97274724	28.28372758
H	13.61679582	19.33233299	39.84621724
Cl	20.03739548	24.91045305	30.07131779
H	9.838925257	23.69681423	20.68628397
H	6.832601524	24.58211691	21.90898024
H	8.047990226	21.51029905	22.52648227
H	19.5098104	20.08721622	28.31356635
H	10.93415761	22.2824317	42.44581144
H	8.784541222	33.82168907	29.81195477

96
N(Cl-4)P3FeN+ S=1
C	-9.616228591	-3.116804681	-1.473629226
C	-7.194227076	-2.099910923	-1.834914627
C	-5.457784188	-3.194483764	-3.577136298
C	-6.321863352	-5.33543009	-4.93335873
C	-8.744991144	-6.371113395	-4.566969178
C	-10.38806644	-5.255547587	-2.831348321
N	-6.447858953	0.175425167	-0.397707983
C	-6.962026977	2.508834431	-1.845926062
C	-5.377140125	4.657354779	-1.499663983
C	-6.019185917	6.850083381	-2.895141695
C	-8.075444167	6.913449677	-4.581831874
C	-9.57448643	4.764158321	-4.887633026
C	-9.023986531	2.567236417	-3.513722758
P	-2.542654859	4.142723771	0.509428592
C	-3.072893115	6.016625339	3.540203491
C	-5.689840667	5.55837242	4.678676559
P	-2.224430647	-1.821563712	-3.563292165
Fe	-2.049901211	-0.04429707	0.261747857
N	0.788909638	-0.198190698	0.679311192
C	0.259667268	5.847530754	-0.865213
C	2.551147288	5.442078674	0.871520906
C	0.83485077	5.06225317	-3.580518908
C	-1.840290898	-0.098447173	-6.702202862
C	-1.227275079	-1.740256356	-9.017053125
C	0.199625	-4.401277991	-3.891307047
C	2.845640319	-3.208626474	-3.962192564
C	-4.093139247	1.620084891	-7.272650711
C	-0.004028896	-6.409979392	-1.83186272
P	-3.329328951	-2.347132455	3.559486256
C	-1.192453095	-1.864526636	6.36121123
C	-0.888046561	0.914164466	7.075110079
C	-6.506691796	-0.993909019	4.198568958
C	-7.671369697	0.252731973	2.114416461
C	-9.974909949	1.538006526	2.388751783
C	-11.19309167	1.626320988	4.739408577
C	-10.10906161	0.426743625	6.823277616
C	-7.801522695	-0.867527915	6.539642951
C	-3.737666644	-5.923337118	3.613579667
C	-5.874648324	-6.820528064	1.88906095
C	-4.011076	-7.13879007	6.235652156
C	-2.526722578	8.864898046	3.408064391
C	1.369082018	-3.124102804	5.832562234
H	-5.860773955	6.619408291	6.466971643
H	-6.022833089	3.555952468	5.102173634
H	-7.204229397	6.22300233	3.405980023
H	-10.81034842	2.512651677	0.769883876
Cl	-6.612263236	-2.204975917	9.32187351
H	-12.2723993	-6.056245337	-2.524282942
H	-12.98347679	2.644590466	4.942474768
H	-10.18454483	0.877144731	-3.772824998
H	-2.125414667	-2.850496916	7.938854762
Cl	-4.259850887	9.646895066	-2.736950831
H	-11.17289616	4.792479646	-6.204169319
H	-1.924731421	-6.545502992	2.786023239
H	-10.89576594	-2.259821438	-0.097233969
H	-11.00306459	0.489541114	8.688085821
H	-5.980393619	-8.904650325	1.933248417
H	-5.582987993	-6.24521606	-0.081173186
H	-7.7190267	-6.080328006	2.522782499
H	-5.836902935	-6.658858214	7.115684389
H	-2.49614303	-6.628174731	7.568971107
H	-3.947620886	-9.214130774	6.002486408
Cl	-4.428726263	-6.967384351	-7.100846259
H	-2.829870555	-2.955204751	-9.552185772
H	0.450520159	-2.947834819	-8.766443315
H	-0.829191041	-0.469205771	-10.62647429
H	3.281800449	-2.258574219	-2.155746661
H	3.075701248	-1.821875517	-5.502914627
H	4.264221823	-4.711315909	-4.260098441
H	0.234601941	1.062063882	8.829970238
H	-2.723667946	1.840135941	7.415000001
H	0.129531278	1.941359121	5.576621506
H	1.325400998	-7.96729514	-2.235260668
H	-1.917098817	-7.227352086	-1.716530844
H	0.501202614	-5.602442723	0.019375362
H	-1.655795046	5.138641569	4.795461634
H	-0.19920548	-5.290794759	-5.730700326
H	2.301716667	-2.255057439	4.179592328
H	1.214277542	-5.177004899	5.497203875
H	2.6151731	-2.855245797	7.486669754
H	-0.179799883	1.102685435	-6.305177071
H	-3.912575915	9.865723463	2.220911977
H	-0.620476458	9.318781918	2.709411852
H	-2.665169584	9.647875834	5.339938976
H	-9.291140894	-8.056072584	-5.63655228
H	-0.267394358	7.860427348	-0.850284164
H	3.074767723	3.423350385	0.950381067
H	2.226086047	6.113808284	2.818003075
H	4.179325877	6.504649002	0.112100444
H	-3.750564024	2.658842781	-9.050865995
H	-4.416478948	3.015910313	-5.772928146
H	-5.84514403	0.512028855	-7.516310109
H	2.405534441	6.215207209	-4.329088563
H	-0.804182405	5.328683768	-4.840905768
H	1.420270919	3.063979277	-3.638495706
H	-8.453529233	8.649270846	-5.642370747

95
N(Cl-4)P3Fe+ S=4
C	13.56526488	19.36400858	30.81688656
C	13.00672798	21.89707685	31.37216369
C	14.83163461	23.84950788	31.01534749
C	17.23298898	23.07657021	30.11907306
C	17.81071606	20.53659498	29.57967908
C	15.96629233	18.68131855	29.92986423
N	10.46126687	22.5236987	32.33643047
Fe	9.47257161	26.34198106	31.12167482
P	13.72694418	27.14121428	31.57262773
C	15.0908389	29.38595192	29.17639074
C	13.82529687	31.95125704	29.70063289
C	8.481395135	20.98538982	31.10585592
C	7.596587565	18.83148942	32.37821042
C	5.700356993	17.31949875	31.3190038
C	4.652904474	17.97827996	28.98960832
C	5.544108767	20.13676862	27.71590645
C	7.497930632	21.69814538	28.68245601
P	8.750569615	24.65821618	27.18742942
C	6.061245552	26.52116678	25.77650319
C	7.168660971	29.05721516	24.88550866
C	10.3187853	22.43754798	35.13155652
C	11.86683383	20.72346433	36.43598155
C	11.81789371	20.5992772	39.08365038
C	10.18731706	22.16219031	40.4466267
C	8.614926963	23.85783779	39.13230516
C	8.647464268	24.09413104	36.46830154
P	7.029750983	26.58293815	34.56931386
C	3.526013537	25.77190738	34.43025647
C	3.120215637	22.97892806	33.79868543
C	7.006889076	29.6914904	36.29288393
C	9.640638183	30.49463346	37.15245421
C	5.866919344	31.61499728	34.43360695
C	10.65900215	23.66163887	24.31299723
C	12.66463652	21.70504855	25.01942221
C	9.16737706	22.83152942	21.97092546
C	15.37123646	28.20977315	34.59479492
C	15.05424057	26.24351499	36.69177299
C	18.13423339	29.06453596	34.38379377
C	14.64429472	28.51940666	26.46289141
C	1.915150509	26.56132913	36.70783189
C	3.963071287	26.90257399	27.72710686
H	14.23070548	29.88319556	35.11010056
H	5.302250278	25.48067791	24.14179371
H	2.910898232	26.90124929	32.77972053
H	11.63058972	25.45157612	23.84820019
H	5.774734724	29.49969076	37.96010993
H	17.13789418	29.53090147	29.51978421
H	11.78932672	19.92832048	25.67451656
H	13.93745022	22.39770121	26.50590914
H	13.82795949	21.25477217	23.34549902
H	5.654468774	30.24177487	24.06897501
H	8.639642691	28.82701817	23.42340298
H	8.007412136	30.11269713	26.4834025
H	3.928260642	21.74280339	35.27332566
H	3.968109297	22.46194245	31.97685905
H	1.075911795	22.57481013	33.68008433
Cl	19.65235433	25.24127795	29.48128104
H	16.07208675	24.47851267	36.23925161
H	13.06001636	25.77029166	37.0235541
H	15.8429499	26.98114691	38.4784637
H	14.51474644	33.38422125	28.34697293
H	14.2206408	32.66610453	31.62002017
H	11.74949507	31.81062551	29.47875448
H	13.16664794	19.50533175	35.39028837
Cl	3.981165415	20.81762371	24.88087127
H	8.375254887	18.35741761	34.23238325
H	10.86974252	30.81169738	35.49859235
H	10.54091883	29.07884875	38.38894359
H	9.5266688	32.28833127	38.21493572
H	19.69156237	20.06100572	28.86147166
H	12.60069197	28.37728414	26.08798297
H	15.52168134	26.66862589	26.07189385
H	15.45421812	29.90109693	25.12375777
H	10.49718112	22.65677322	20.36816747
H	7.697961923	24.19448117	21.40555153
H	8.262746262	20.97605646	22.24321043
H	4.719409606	27.85581232	29.42681158
H	3.117246877	25.09332751	28.3205281
H	2.443317625	28.09847395	26.93918743
H	12.10430627	17.91939043	31.04523162
H	16.39136543	16.70190035	29.4940178
H	5.848469948	33.5168101	35.29598348
H	3.906247222	31.15585241	33.89245553
H	7.010063816	31.71409074	32.68543265
H	-0.093099248	26.21116666	36.24898937
H	2.08495941	28.58053363	37.18613858
H	2.38125146	25.44955223	38.40401794
H	13.05768255	19.27312598	40.08057541
H	5.02368197	15.64147297	32.32514313
Cl	6.667335525	25.74881682	41.0252306
H	18.73360161	29.82994118	36.2335881
H	18.42464839	30.57637923	32.97877672
H	19.40642159	27.48727037	33.91213325
H	10.11273524	22.10527554	42.5144633
H	3.136276419	16.86050317	28.13431071