# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_JU586
_database_code_depnum_ccdc_archive 'CCDC 1055476'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;
_audit_creation_method           'ModiCIF v2.00'
_audit_creation_date             2015-03-19
_chemical_formula_sum            'C48 H61 Cl2 Fe N3 O6'
_chemical_formula_weight         902.750
_refine_ls_R_factor_all          0.133
_cell_length_a                   17.998(4)
_cell_length_b                   13.587(3)
_cell_length_c                   22.207(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 110.746(3)
_cell_angle_gamma                90.000
_cell_volume                     5078.4(20)
_cell_formula_units_Z            4
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  -P_2ybc

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Fe ? 1.200
Cl ? 1.200
N ? 1.200
O ? 1.200
C ? 1.200
H ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Fe1 Fe 0.2482(0) 0.4744(0) 0.1041(0) 1.000 4 e ? d Uani 0.04515(19)
Cl1 Cl -0.0559(1) 0.1997(1) 0.1532(1) 1.000 4 e ? d Uani 0.0988(5)
Cl2 Cl 0.4755(1) 0.8113(1) -0.0083(1) 1.000 4 e ? d Uani 0.1509(9)
N1 N 0.1944(2) 0.3461(2) 0.0629(2) 1.000 4 e ? d Uani 0.0450(8)
N2 N 0.2452(2) 0.6242(2) 0.0906(2) 1.000 4 e ? d Uani 0.0537(9)
O1 O 0.2711(2) 0.3947(2) 0.1853(1) 1.000 4 e ? d Uani 0.0589(7)
O2 O 0.2488(2) 0.2939(3) 0.2545(2) 1.000 4 e ? d Uani 0.0854(10)
O3 O 0.2758(2) 0.4623(2) 0.0243(1) 1.000 4 e ? d Uani 0.0525(7)
O4 O 0.3672(2) 0.5003(2) 0.1511(1) 1.000 4 e ? d Uani 0.0598(8)
O5 O 0.4833(2) 0.5753(3) 0.1801(2) 1.000 4 e ? d Uani 0.0992(12)
O6 O 0.1460(2) 0.5155(2) 0.1138(1) 1.000 4 e ? d Uani 0.0519(7)
C1 C 0.1521(2) 0.2970(3) 0.1503(2) 1.000 4 e ? d Uani 0.047(1)
C2 C 0.1383(2) 0.2997(3) 0.0845(2) 1.000 4 e ? d Uani 0.0453(10)
C3 C 0.0666(2) 0.2663(3) 0.0412(2) 1.000 4 e ? d Uani 0.0533(11)
H3 H 0.0586 0.2646 -0.0025 1.000 4 e ? calc Uiso 0.06400
C4 C 0.0066(3) 0.2355(3) 0.0622(2) 1.000 4 e ? d Uani 0.0615(12)
H4 H -0.0422 0.2155 0.0328 1.000 4 e ? calc Uiso 0.07400
C5 C 0.0202(3) 0.2347(3) 0.1274(2) 1.000 4 e ? d Uani 0.0577(11)
C6 C 0.0920(3) 0.2618(3) 0.1708(2) 1.000 4 e ? d Uani 0.0582(11)
H6 H 0.1012 0.2568 0.2146 1.000 4 e ? calc Uiso 0.07000
C7 C 0.2285(3) 0.3297(3) 0.2005(2) 1.000 4 e ? d Uani 0.0557(11)
C8 C 0.2155(2) 0.3102(3) 0.0152(2) 1.000 4 e ? d Uani 0.0448(9)
C9 C 0.2591(2) 0.3810(3) -0.0077(2) 1.000 4 e ? d Uani 0.0457(9)
C10 C 0.2792(2) 0.3589(3) -0.0624(2) 1.000 4 e ? d Uani 0.0457(10)
C11 C 0.2646(2) 0.2642(3) -0.0853(2) 1.000 4 e ? d Uani 0.0530(11)
H11 H 0.2775 0.2479 -0.1211 1.000 4 e ? calc Uiso 0.06400
C12 C 0.2311(2) 0.1890(3) -0.0579(2) 1.000 4 e ? d Uani 0.0496(10)
C13 C 0.2051(2) 0.2129(3) -0.0096(2) 1.000 4 e ? d Uani 0.0501(10)
H13 H 0.1805 0.1657 0.0073 1.000 4 e ? calc Uiso 0.06000
C14 C 0.3183(2) 0.4367(3) -0.0910(2) 1.000 4 e ? d Uani 0.0563(11)
C15 C 0.2667(3) 0.5287(3) -0.1084(2) 1.000 4 e ? d Uani 0.0782(14)
H15A H 0.2615 0.5560 -0.0702 1.000 4 e ? calc Uiso 0.11700
H15B H 0.2151 0.5118 -0.1385 1.000 4 e ? calc Uiso 0.11700
H15C H 0.2910 0.5764 -0.1275 1.000 4 e ? calc Uiso 0.11700
C16 C 0.3999(3) 0.4638(4) -0.0411(2) 1.000 4 e ? d Uani 0.0818(15)
H16A H 0.4320 0.4056 -0.0287 1.000 4 e ? calc Uiso 0.12300
H16B H 0.3929 0.4921 -0.0038 1.000 4 e ? calc Uiso 0.12300
H16C H 0.4257 0.5105 -0.0595 1.000 4 e ? calc Uiso 0.12300
C17 C 0.3304(3) 0.3995(4) -0.1516(2) 1.000 4 e ? d Uani 0.0897(17)
H17A H 0.2802 0.3801 -0.1827 1.000 4 e ? calc Uiso 0.13500
H17B H 0.3657 0.3440 -0.1410 1.000 4 e ? calc Uiso 0.13500
H17C H 0.3530 0.4509 -0.1693 1.000 4 e ? calc Uiso 0.13500
C18 C 0.2254(3) 0.0854(3) -0.0849(2) 1.000 4 e ? d Uani 0.0621(12)
C19 C 0.3064(4) 0.0542(4) -0.0873(3) 1.000 4 e ? d Uani 0.116(2)
H19A H 0.3449 0.0520 -0.0444 1.000 4 e ? calc Uiso 0.17400
H19B H 0.3231 0.1010 -0.1124 1.000 4 e ? calc Uiso 0.17400
H19C H 0.3019 -0.0097 -0.1067 1.000 4 e ? calc Uiso 0.17400
C20 C 0.1629(4) 0.0846(4) -0.1531(2) 1.000 4 e ? d Uani 0.108(2)
H20A H 0.1791 0.1285 -0.1800 1.000 4 e ? calc Uiso 0.16200
H20B H 0.1127 0.1057 -0.1515 1.000 4 e ? calc Uiso 0.16200
H20C H 0.1579 0.0191 -0.1703 1.000 4 e ? calc Uiso 0.16200
C21 C 0.2004(3) 0.0106(3) -0.0440(2) 1.000 4 e ? d Uani 0.0776(14)
H21A H 0.1495 0.0288 -0.0426 1.000 4 e ? calc Uiso 0.11600
H21B H 0.2390 0.0098 -0.0011 1.000 4 e ? calc Uiso 0.11600
H21C H 0.1970 -0.0537 -0.0628 1.000 4 e ? calc Uiso 0.11600
C22 C 0.3800(3) 0.6450(3) 0.0931(2) 1.000 4 e ? d Uani 0.0559(11)
C23 C 0.3005(3) 0.6717(3) 0.0681(2) 1.000 4 e ? d Uani 0.0569(11)
C24 C 0.2755(3) 0.7399(3) 0.0184(3) 1.000 4 e ? d Uani 0.0779(15)
H24 H 0.2222 0.7576 0.0011 1.000 4 e ? calc Uiso 0.09300
C25 C 0.3290(3) 0.7816(4) -0.0056(3) 1.000 4 e ? d Uani 0.0941(18)
H25 H 0.3115 0.8259 -0.0397 1.000 4 e ? calc Uiso 0.11300
C26 C 0.4076(3) 0.7581(4) 0.0205(3) 1.000 4 e ? d Uani 0.0895(17)
C27 C 0.4337(3) 0.6895(3) 0.0696(3) 1.000 4 e ? d Uani 0.0729(14)
H27 H 0.4873 0.6731 0.0869 1.000 4 e ? calc Uiso 0.08700
C28 C 0.4126(3) 0.5693(3) 0.1453(2) 1.000 4 e ? d Uani 0.0617(12)
C29 C 0.1889(2) 0.6738(3) 0.1042(2) 1.000 4 e ? d Uani 0.0484(10)
C30 C 0.1325(2) 0.6077(3) 0.1161(2) 1.000 4 e ? d Uani 0.0461(10)
C31 C 0.0672(2) 0.6485(3) 0.1303(2) 1.000 4 e ? d Uani 0.0469(10)
C32 C 0.0662(2) 0.7487(3) 0.1362(2) 1.000 4 e ? d Uani 0.0504(10)
H32 H 0.0244 0.7762 0.1458 1.000 4 e ? calc Uiso 0.06000
C33 C 0.1243(2) 0.8143(3) 0.1287(2) 1.000 4 e ? d Uani 0.0525(10)
C34 C 0.1834(2) 0.7765(3) 0.1118(2) 1.000 4 e ? d Uani 0.0588(12)
H34 H 0.2207 0.8182 0.1051 1.000 4 e ? calc Uiso 0.07100
C35 C 0.0051(2) 0.5804(3) 0.1407(2) 1.000 4 e ? d Uani 0.0527(11)
C36 C 0.0459(3) 0.5167(3) 0.2006(2) 1.000 4 e ? d Uani 0.0706(13)
H36A H 0.0673 0.5584 0.2376 1.000 4 e ? calc Uiso 0.10600
H36B H 0.0882 0.4797 0.1945 1.000 4 e ? calc Uiso 0.10600
H36C H 0.0079 0.4724 0.2070 1.000 4 e ? calc Uiso 0.10600
C37 C -0.0328(2) 0.5143(3) 0.0818(2) 1.000 4 e ? d Uani 0.0668(12)
H37A H 0.0075 0.4746 0.0748 1.000 4 e ? calc Uiso 0.10000
H37B H -0.0580 0.5545 0.0446 1.000 4 e ? calc Uiso 0.10000
H37C H -0.0717 0.4724 0.0892 1.000 4 e ? calc Uiso 0.10000
C38 C -0.0603(2) 0.6391(3) 0.1535(2) 1.000 4 e ? d Uani 0.0698(13)
H38A H -0.0854 0.6821 0.1178 1.000 4 e ? calc Uiso 0.10500
H38B H -0.0374 0.6773 0.1920 1.000 4 e ? calc Uiso 0.10500
H38C H -0.0990 0.5946 0.1587 1.000 4 e ? calc Uiso 0.10500
C39 C 0.1163(3) 0.9248(3) 0.1399(2) 1.000 4 e ? d Uani 0.0655(13)
C40 C 0.0414(4) 0.9608(4) 0.0873(3) 1.000 4 e ? d Uani 0.141(3)
H40A H 0.0301 1.0269 0.0967 1.000 4 e ? calc Uiso 0.21100
H40B H -0.0023 0.9188 0.0853 1.000 4 e ? calc Uiso 0.21100
H40C H 0.0490 0.9596 0.0467 1.000 4 e ? calc Uiso 0.21100
C41 C 0.1087(4) 0.9415(4) 0.2043(3) 1.000 4 e ? d Uani 0.116(2)
H41A H 0.0640 0.9052 0.2066 1.000 4 e ? calc Uiso 0.17400
H41B H 0.1010 1.0103 0.2098 1.000 4 e ? calc Uiso 0.17400
H41C H 0.1562 0.9195 0.2378 1.000 4 e ? calc Uiso 0.17400
C42 C 0.1866(4) 0.9836(4) 0.1380(4) 1.000 4 e ? d Uani 0.142(3)
H42A H 0.2346 0.9569 0.1685 1.000 4 e ? calc Uiso 0.21400
H42B H 0.1810 1.0510 0.1487 1.000 4 e ? calc Uiso 0.21400
H42C H 0.1891 0.9804 0.0956 1.000 4 e ? calc Uiso 0.21400
N3 N 0.4574(3) 0.3471(4) 0.2292(3) 1.000 4 e ? d Uani 0.1113(17)
C43A C 0.4208(10) 0.2508(9) 0.2017(7) 0.669(14) 4 e ? d Uani 0.133(6)
H43A H 0.3687 0.2459 0.2053 0.669(14) 4 e ? calc Uiso 0.16000
H43B H 0.4533 0.1978 0.2268 0.669(14) 4 e ? calc Uiso 0.16000
C44A C 0.4121(10) 0.2376(15) 0.1309(7) 0.669(14) 4 e ? d Uani 0.207(10)
H44A H 0.3881 0.1749 0.1158 0.669(14) 4 e ? calc Uiso 0.31100
H44B H 0.4635 0.2405 0.1272 0.669(14) 4 e ? calc Uiso 0.31100
H44C H 0.3791 0.2891 0.1056 0.669(14) 4 e ? calc Uiso 0.31100
C45A C 0.5365(6) 0.3666(14) 0.2238(8) 0.669(14) 4 e ? d Uani 0.144(6)
H45A H 0.5547 0.4318 0.2403 0.669(14) 4 e ? calc Uiso 0.17300
H45B H 0.5316 0.3646 0.1789 0.669(14) 4 e ? calc Uiso 0.17300
C46A C 0.597(1) 0.2902(18) 0.2616(11) 0.669(14) 4 e ? d Uani 0.204(11)
H46A H 0.6479 0.3049 0.2588 0.669(14) 4 e ? calc Uiso 0.30600
H46B H 0.5802 0.2260 0.2439 0.669(14) 4 e ? calc Uiso 0.30600
H46C H 0.6012 0.2914 0.3059 0.669(14) 4 e ? calc Uiso 0.30600
C47A C 0.4542(7) 0.3553(10) 0.2956(4) 0.669(14) 4 e ? d Uani 0.120(5)
H47A H 0.4869 0.3039 0.3225 0.669(14) 4 e ? calc Uiso 0.14400
H47B H 0.3999 0.3447 0.2933 0.669(14) 4 e ? calc Uiso 0.14400
C48A C 0.4828(12) 0.4554(14) 0.3272(10) 0.669(14) 4 e ? d Uani 0.188(9)
H48A H 0.4779 0.4573 0.3688 0.669(14) 4 e ? calc Uiso 0.28100
H48B H 0.4511 0.5067 0.3006 0.669(14) 4 e ? calc Uiso 0.28100
H48C H 0.5374 0.4648 0.3318 0.669(14) 4 e ? calc Uiso 0.28100
C43B C 0.423(2) 0.2498(15) 0.2358(12) 0.331(14) 4 e ? d Uani 0.113(8)
H43C H 0.3848 0.2573 0.2571 0.331(14) 4 e ? calc Uiso 0.13600
H43D H 0.4647 0.2055 0.2611 0.331(14) 4 e ? calc Uiso 0.13600
C44B C 0.3824(17) 0.209(3) 0.1673(14) 0.331(14) 4 e ? d Uani 0.152(13)
H44D H 0.3585 0.1463 0.1696 0.331(14) 4 e ? calc Uiso 0.22800
H44E H 0.4211 0.2002 0.1471 0.331(14) 4 e ? calc Uiso 0.22800
H44F H 0.3421 0.2538 0.1425 0.331(14) 4 e ? calc Uiso 0.22800
C45B C 0.5132(16) 0.341(3) 0.1929(15) 0.331(14) 4 e ? d Uani 0.163(13)
H45C H 0.5264 0.4074 0.1846 0.331(14) 4 e ? calc Uiso 0.19500
H45D H 0.4846 0.3109 0.1514 0.331(14) 4 e ? calc Uiso 0.19500
C46B C 0.591(2) 0.284(4) 0.223(2) 0.331(14) 4 e ? d Uani 0.179(15)
H46D H 0.6231 0.2908 0.1968 0.331(14) 4 e ? calc Uiso 0.26800
H46E H 0.5800 0.2158 0.2270 0.331(14) 4 e ? calc Uiso 0.26800
H46F H 0.6199 0.3103 0.2654 0.331(14) 4 e ? calc Uiso 0.26800
C47B C 0.5088(13) 0.393(2) 0.2912(10) 0.331(14) 4 e ? d Uani 0.152(10)
H47C H 0.5436 0.4429 0.2841 0.331(14) 4 e ? calc Uiso 0.18300
H47D H 0.5403 0.3447 0.3213 0.331(14) 4 e ? calc Uiso 0.18300
C48B C 0.4462(15) 0.440(3) 0.3147(14) 0.331(14) 4 e ? d Uani 0.130(11)
H48D H 0.4717 0.4659 0.3573 0.331(14) 4 e ? calc Uiso 0.19500
H48E H 0.4083 0.3907 0.3156 0.331(14) 4 e ? calc Uiso 0.19500
H48F H 0.4194 0.4920 0.2861 0.331(14) 4 e ? calc Uiso 0.19500



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O6 . . 2.006(2) no
Fe1 O3 . . 2.008(3) no
Fe1 O1 . . 2.018(3) no
Fe1 N1 . . 2.045(3) no
Fe1 O4 . . 2.053(3) no
Fe1 N2 . . 2.055(3) no
Cl1 C5 . . 1.730(4) no
Cl2 C26 . . 1.727(5) no
N1 C8 . . 1.339(4) no
N1 C2 . . 1.409(5) no
N2 C29 . . 1.338(4) no
N2 C23 . . 1.417(5) no
O1 C7 . . 1.290(5) no
O2 C7 . . 1.223(5) no
O3 C9 . . 1.290(4) no
O4 C28 . . 1.280(5) no
O5 C28 . . 1.235(5) no
O6 C30 . . 1.281(4) no
C1 C2 . . 1.393(5) no
C1 C6 . . 1.399(5) no
C1 C7 . . 1.498(6) no
C2 C3 . . 1.385(5) no
C3 C4 . . 1.384(5) no
C3 H3 . . 0.9300 no
C4 C5 . . 1.380(6) no
C4 H4 . . 0.9300 no
C5 C6 . . 1.360(6) no
C6 H6 . . 0.9300 no
C8 C13 . . 1.419(5) no
C8 C9 . . 1.443(5) no
C9 C10 . . 1.417(5) no
C10 C11 . . 1.375(5) no
C10 C14 . . 1.528(5) no
C11 C12 . . 1.427(5) no
C11 H11 . . 0.9300 no
C12 C13 . . 1.354(5) no
C12 C18 . . 1.520(5) no
C13 H13 . . 0.9300 no
C14 C15 . . 1.523(6) no
C14 C17 . . 1.524(6) no
C14 C16 . . 1.538(6) no
C15 H15A . . 0.9600 no
C15 H15B . . 0.9600 no
C15 H15C . . 0.9600 no
C16 H16A . . 0.9600 no
C16 H16B . . 0.9600 no
C16 H16C . . 0.9600 no
C17 H17A . . 0.9600 no
C17 H17B . . 0.9600 no
C17 H17C . . 0.9600 no
C18 C21 . . 1.532(6) no
C18 C20 . . 1.534(6) no
C18 C19 . . 1.538(6) no
C19 H19A . . 0.9600 no
C19 H19B . . 0.9600 no
C19 H19C . . 0.9600 no
C20 H20A . . 0.9600 no
C20 H20B . . 0.9600 no
C20 H20C . . 0.9600 no
C21 H21A . . 0.9600 no
C21 H21B . . 0.9600 no
C21 H21C . . 0.9600 no
C22 C23 . . 1.387(5) no
C22 C27 . . 1.389(6) no
C22 C28 . . 1.505(6) no
C23 C24 . . 1.388(6) no
C24 C25 . . 1.377(6) no
C24 H24 . . 0.9300 no
C25 C26 . . 1.363(7) no
C25 H25 . . 0.9300 no
C26 C27 . . 1.383(7) no
C27 H27 . . 0.9300 no
C29 C34 . . 1.413(5) no
C29 C30 . . 1.449(5) no
C30 C31 . . 1.432(5) no
C31 C32 . . 1.368(5) no
C31 C35 . . 1.530(5) no
C32 C33 . . 1.428(5) no
C32 H32 . . 0.9300 no
C33 C34 . . 1.348(5) no
C33 C39 . . 1.538(5) no
C34 H34 . . 0.9300 no
C35 C38 . . 1.529(5) no
C35 C37 . . 1.533(6) no
C35 C36 . . 1.537(5) no
C36 H36A . . 0.9600 no
C36 H36B . . 0.9600 no
C36 H36C . . 0.9600 no
C37 H37A . . 0.9600 no
C37 H37B . . 0.9600 no
C37 H37C . . 0.9600 no
C38 H38A . . 0.9600 no
C38 H38B . . 0.9600 no
C38 H38C . . 0.9600 no
C39 C41 . . 1.502(6) no
C39 C42 . . 1.510(7) no
C39 C40 . . 1.518(7) no
C40 H40A . . 0.9600 no
C40 H40B . . 0.9600 no
C40 H40C . . 0.9600 no
C41 H41A . . 0.9600 no
C41 H41B . . 0.9600 no
C41 H41C . . 0.9600 no
C42 H42A . . 0.9600 no
C42 H42B . . 0.9600 no
C42 H42C . . 0.9600 no
N3 C43B . . 1.487(10) no
N3 C45A . . 1.494(8) no
N3 C43A . . 1.495(9) no
N3 C45B . . 1.497(10) no
N3 C47B . . 1.497(10) no
N3 C47A . . 1.500(8) no
C43A C44A . . 1.533(9) no
C43A H43A . . 0.9700 no
C43A H43B . . 0.9700 no
C44A H44A . . 0.9600 no
C44A H44B . . 0.9600 no
C44A H44C . . 0.9600 no
C45A C46A . . 1.524(9) no
C45A H45A . . 0.9700 no
C45A H45B . . 0.9700 no
C46A H46A . . 0.9600 no
C46A H46B . . 0.9600 no
C46A H46C . . 0.9600 no
C47A C48A . . 1.533(9) no
C47A H47A . . 0.9700 no
C47A H47B . . 0.9700 no
C48A H48A . . 0.9600 no
C48A H48B . . 0.9600 no
C48A H48C . . 0.9600 no
C43B C44B . . 1.541(10) no
C43B H43C . . 0.9700 no
C43B H43D . . 0.9700 no
C44B H44D . . 0.9600 no
C44B H44E . . 0.9600 no
C44B H44F . . 0.9600 no
C45B C46B . . 1.535(10) no
C45B H45C . . 0.9700 no
C45B H45D . . 0.9700 no
C46B H46D . . 0.9600 no
C46B H46E . . 0.9600 no
C46B H46F . . 0.9600 no
C47B C48B . . 1.536(10) no
C47B H47C . . 0.9700 no
C47B H47D . . 0.9700 no
C48B H48D . . 0.9600 no
C48B H48E . . 0.9600 no
C48B H48F . . 0.9600 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O6 Fe1 O3 . . . 129.82(11) no
O6 Fe1 O1 . . . 87.55(11) no
O3 Fe1 O1 . . . 135.15(11) no
O6 Fe1 N1 . . . 88.72(11) no
O3 Fe1 N1 . . . 76.26(11) no
O1 Fe1 N1 . . . 81.75(12) no
O6 Fe1 O4 . . . 136.74(11) no
O3 Fe1 O4 . . . 85.61(11) no
O1 Fe1 O4 . . . 77.99(11) no
N1 Fe1 O4 . . . 128.12(11) no
O6 Fe1 N2 . . . 76.25(11) no
O3 Fe1 N2 . . . 87.38(11) no
O1 Fe1 N2 . . . 130.42(12) no
N1 Fe1 N2 . . . 142.64(13) no
O4 Fe1 N2 . . . 82.69(12) no
C8 N1 C2 . . . 123.0(3) no
C8 N1 Fe1 . . . 116.2(2) no
C2 N1 Fe1 . . . 120.8(2) no
C29 N2 C23 . . . 122.2(3) no
C29 N2 Fe1 . . . 116.7(2) no
C23 N2 Fe1 . . . 121.2(2) no
C7 O1 Fe1 . . . 130.5(3) no
C9 O3 Fe1 . . . 118.3(2) no
C28 O4 Fe1 . . . 131.5(3) no
C30 O6 Fe1 . . . 118.1(2) no
C2 C1 C6 . . . 118.6(4) no
C2 C1 C7 . . . 123.3(4) no
C6 C1 C7 . . . 118.1(4) no
C3 C2 C1 . . . 119.7(4) no
C3 C2 N1 . . . 120.9(4) no
C1 C2 N1 . . . 119.0(4) no
C4 C3 C2 . . . 120.8(4) no
C4 C3 H3 . . . 119.60 no
C2 C3 H3 . . . 119.60 no
C5 C4 C3 . . . 119.1(4) no
C5 C4 H4 . . . 120.50 no
C3 C4 H4 . . . 120.50 no
C6 C5 C4 . . . 120.9(4) no
C6 C5 Cl1 . . . 120.2(4) no
C4 C5 Cl1 . . . 118.9(4) no
C5 C6 C1 . . . 120.8(4) no
C5 C6 H6 . . . 119.60 no
C1 C6 H6 . . . 119.60 no
O2 C7 O1 . . . 121.9(4) no
O2 C7 C1 . . . 119.3(4) no
O1 C7 C1 . . . 118.8(4) no
N1 C8 C13 . . . 127.7(4) no
N1 C8 C9 . . . 112.2(3) no
C13 C8 C9 . . . 119.9(3) no
O3 C9 C10 . . . 125.0(4) no
O3 C9 C8 . . . 115.3(3) no
C10 C9 C8 . . . 119.8(3) no
C11 C10 C9 . . . 116.3(4) no
C11 C10 C14 . . . 123.3(4) no
C9 C10 C14 . . . 120.3(3) no
C10 C11 C12 . . . 124.4(4) no
C10 C11 H11 . . . 117.80 no
C12 C11 H11 . . . 117.80 no
C13 C12 C11 . . . 119.0(4) no
C13 C12 C18 . . . 122.7(4) no
C11 C12 C18 . . . 118.3(4) no
C12 C13 C8 . . . 119.7(4) no
C12 C13 H13 . . . 120.20 no
C8 C13 H13 . . . 120.20 no
C15 C14 C17 . . . 108.2(4) no
C15 C14 C10 . . . 110.2(3) no
C17 C14 C10 . . . 111.6(4) no
C15 C14 C16 . . . 109.1(4) no
C17 C14 C16 . . . 108.5(4) no
C10 C14 C16 . . . 109.2(4) no
C14 C15 H15A . . . 109.50 no
C14 C15 H15B . . . 109.50 no
H15A C15 H15B . . . 109.50 no
C14 C15 H15C . . . 109.50 no
H15A C15 H15C . . . 109.50 no
H15B C15 H15C . . . 109.50 no
C14 C16 H16A . . . 109.50 no
C14 C16 H16B . . . 109.50 no
H16A C16 H16B . . . 109.50 no
C14 C16 H16C . . . 109.50 no
H16A C16 H16C . . . 109.50 no
H16B C16 H16C . . . 109.50 no
C14 C17 H17A . . . 109.50 no
C14 C17 H17B . . . 109.50 no
H17A C17 H17B . . . 109.50 no
C14 C17 H17C . . . 109.50 no
H17A C17 H17C . . . 109.50 no
H17B C17 H17C . . . 109.50 no
C12 C18 C21 . . . 112.0(4) no
C12 C18 C20 . . . 108.6(4) no
C21 C18 C20 . . . 108.3(4) no
C12 C18 C19 . . . 109.6(4) no
C21 C18 C19 . . . 108.7(4) no
C20 C18 C19 . . . 109.7(4) no
C18 C19 H19A . . . 109.50 no
C18 C19 H19B . . . 109.50 no
H19A C19 H19B . . . 109.50 no
C18 C19 H19C . . . 109.50 no
H19A C19 H19C . . . 109.50 no
H19B C19 H19C . . . 109.50 no
C18 C20 H20A . . . 109.50 no
C18 C20 H20B . . . 109.50 no
H20A C20 H20B . . . 109.50 no
C18 C20 H20C . . . 109.50 no
H20A C20 H20C . . . 109.50 no
H20B C20 H20C . . . 109.50 no
C18 C21 H21A . . . 109.50 no
C18 C21 H21B . . . 109.50 no
H21A C21 H21B . . . 109.50 no
C18 C21 H21C . . . 109.50 no
H21A C21 H21C . . . 109.50 no
H21B C21 H21C . . . 109.50 no
C23 C22 C27 . . . 119.5(4) no
C23 C22 C28 . . . 123.6(4) no
C27 C22 C28 . . . 116.9(4) no
C22 C23 C24 . . . 119.3(4) no
C22 C23 N2 . . . 119.5(4) no
C24 C23 N2 . . . 121.0(4) no
C25 C24 C23 . . . 120.6(5) no
C25 C24 H24 . . . 119.70 no
C23 C24 H24 . . . 119.70 no
C26 C25 C24 . . . 120.0(5) no
C26 C25 H25 . . . 120.00 no
C24 C25 H25 . . . 120.00 no
C25 C26 C27 . . . 120.4(4) no
C25 C26 Cl2 . . . 120.5(5) no
C27 C26 Cl2 . . . 119.1(4) no
C26 C27 C22 . . . 120.1(5) no
C26 C27 H27 . . . 120.00 no
C22 C27 H27 . . . 120.00 no
O5 C28 O4 . . . 122.6(4) no
O5 C28 C22 . . . 118.1(4) no
O4 C28 C22 . . . 119.3(4) no
N2 C29 C34 . . . 128.0(4) no
N2 C29 C30 . . . 111.4(3) no
C34 C29 C30 . . . 120.5(3) no
O6 C30 C31 . . . 124.8(3) no
O6 C30 C29 . . . 116.3(3) no
C31 C30 C29 . . . 118.9(3) no
C32 C31 C30 . . . 116.5(4) no
C32 C31 C35 . . . 123.5(3) no
C30 C31 C35 . . . 119.9(3) no
C31 C32 C33 . . . 125.0(4) no
C31 C32 H32 . . . 117.50 no
C33 C32 H32 . . . 117.50 no
C34 C33 C32 . . . 118.5(4) no
C34 C33 C39 . . . 123.0(4) no
C32 C33 C39 . . . 118.4(4) no
C33 C34 C29 . . . 120.4(4) no
C33 C34 H34 . . . 119.80 no
C29 C34 H34 . . . 119.80 no
C38 C35 C31 . . . 111.3(3) no
C38 C35 C37 . . . 108.9(3) no
C31 C35 C37 . . . 110.7(3) no
C38 C35 C36 . . . 107.2(3) no
C31 C35 C36 . . . 108.7(3) no
C37 C35 C36 . . . 109.9(4) no
C35 C36 H36A . . . 109.50 no
C35 C36 H36B . . . 109.50 no
H36A C36 H36B . . . 109.50 no
C35 C36 H36C . . . 109.50 no
H36A C36 H36C . . . 109.50 no
H36B C36 H36C . . . 109.50 no
C35 C37 H37A . . . 109.50 no
C35 C37 H37B . . . 109.50 no
H37A C37 H37B . . . 109.50 no
C35 C37 H37C . . . 109.50 no
H37A C37 H37C . . . 109.50 no
H37B C37 H37C . . . 109.50 no
C35 C38 H38A . . . 109.50 no
C35 C38 H38B . . . 109.50 no
H38A C38 H38B . . . 109.50 no
C35 C38 H38C . . . 109.50 no
H38A C38 H38C . . . 109.50 no
H38B C38 H38C . . . 109.50 no
C41 C39 C42 . . . 107.9(5) no
C41 C39 C40 . . . 109.2(5) no
C42 C39 C40 . . . 109.5(5) no
C41 C39 C33 . . . 110.3(4) no
C42 C39 C33 . . . 112.6(4) no
C40 C39 C33 . . . 107.4(4) no
C39 C40 H40A . . . 109.50 no
C39 C40 H40B . . . 109.50 no
H40A C40 H40B . . . 109.50 no
C39 C40 H40C . . . 109.50 no
H40A C40 H40C . . . 109.50 no
H40B C40 H40C . . . 109.50 no
C39 C41 H41A . . . 109.50 no
C39 C41 H41B . . . 109.50 no
H41A C41 H41B . . . 109.50 no
C39 C41 H41C . . . 109.50 no
H41A C41 H41C . . . 109.50 no
H41B C41 H41C . . . 109.50 no
C39 C42 H42A . . . 109.50 no
C39 C42 H42B . . . 109.50 no
H42A C42 H42B . . . 109.50 no
C39 C42 H42C . . . 109.50 no
H42A C42 H42C . . . 109.50 no
H42B C42 H42C . . . 109.50 no
C43B N3 C45A . . . 127.3(17) no
C43B N3 C43A . . . 28.9(10) no
C45A N3 C43A . . . 114.7(11) no
C43B N3 C45B . . . 113.(2) no
C45A N3 C45B . . . 29.2(15) no
C43A N3 C45B . . . 90.7(17) no
C43B N3 C47B . . . 115.2(16) no
C45A N3 C47B . . . 72.8(12) no
C43A N3 C47B . . . 141.6(14) no
C45B N3 C47B . . . 101.9(17) no
C43B N3 C47A . . . 78.9(12) no
C45A N3 C47A . . . 115.8(9) no
C43A N3 C47A . . . 107.6(9) no
C45B N3 C47A . . . 143.2(14) no
C47B N3 C47A . . . 44.9(12) no
N3 C43A C44A . . . 113.1(11) no
N3 C43A H43A . . . 109.00 no
C44A C43A H43A . . . 109.00 no
N3 C43A H43B . . . 109.00 no
C44A C43A H43B . . . 109.00 no
H43A C43A H43B . . . 107.80 no
C43A C44A H44A . . . 109.50 no
C43A C44A H44B . . . 109.50 no
H44A C44A H44B . . . 109.50 no
C43A C44A H44C . . . 109.50 no
H44A C44A H44C . . . 109.50 no
H44B C44A H44C . . . 109.50 no
N3 C45A C46A . . . 110.5(12) no
N3 C45A H45A . . . 109.50 no
C46A C45A H45A . . . 109.50 no
N3 C45A H45B . . . 109.50 no
C46A C45A H45B . . . 109.50 no
H45A C45A H45B . . . 108.10 no
C45A C46A H46A . . . 109.50 no
C45A C46A H46B . . . 109.50 no
H46A C46A H46B . . . 109.50 no
C45A C46A H46C . . . 109.50 no
H46A C46A H46C . . . 109.50 no
H46B C46A H46C . . . 109.50 no
N3 C47A C48A . . . 113.1(12) no
N3 C47A H47A . . . 109.00 no
C48A C47A H47A . . . 109.00 no
N3 C47A H47B . . . 109.00 no
C48A C47A H47B . . . 109.00 no
H47A C47A H47B . . . 107.80 no
C47A C48A H48A . . . 109.50 no
C47A C48A H48B . . . 109.50 no
H48A C48A H48B . . . 109.50 no
C47A C48A H48C . . . 109.50 no
H48A C48A H48C . . . 109.50 no
H48B C48A H48C . . . 109.50 no
N3 C43B C44B . . . 107.1(19) no
N3 C43B H43C . . . 110.30 no
C44B C43B H43C . . . 110.30 no
N3 C43B H43D . . . 110.30 no
C44B C43B H43D . . . 110.30 no
H43C C43B H43D . . . 108.50 no
C43B C44B H44D . . . 109.50 no
C43B C44B H44E . . . 109.50 no
H44D C44B H44E . . . 109.50 no
C43B C44B H44F . . . 109.50 no
H44D C44B H44F . . . 109.50 no
H44E C44B H44F . . . 109.50 no
N3 C45B C46B . . . 118.(3) no
N3 C45B H45C . . . 107.70 no
C46B C45B H45C . . . 107.70 no
N3 C45B H45D . . . 107.70 no
C46B C45B H45D . . . 107.70 no
H45C C45B H45D . . . 107.10 no
C45B C46B H46D . . . 109.50 no
C45B C46B H46E . . . 109.50 no
H46D C46B H46E . . . 109.50 no
C45B C46B H46F . . . 109.50 no
H46D C46B H46F . . . 109.50 no
H46E C46B H46F . . . 109.50 no
N3 C47B C48B . . . 101.4(17) no
N3 C47B H47C . . . 111.50 no
C48B C47B H47C . . . 111.50 no
N3 C47B H47D . . . 111.50 no
C48B C47B H47D . . . 111.50 no
H47C C47B H47D . . . 109.30 no
C47B C48B H48D . . . 109.50 no
C47B C48B H48E . . . 109.50 no
H48D C48B H48E . . . 109.50 no
C47B C48B H48F . . . 109.50 no
H48D C48B H48F . . . 109.50 no
H48E C48B H48F . . . 109.50 no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 O6 O3 O4 . . . . 63.88(13) no
N2 O6 O3 N1 . . . . 168.50(17) no
O3 N1 O6 N2 . . . . -8.85(13) no
O6 N2 O4 O1 . . . . -4.98(13) no
O4 O3 N1 O1 . . . . 5.57(12) no
