# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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data_mo_so_george_gnc2_cry2_0ma
_database_code_depnum_ccdc_archive 'CCDC 1479994'
_audit_update_record             
;
2016-05-16 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;
_audit_creation_date             2013-03-08
_audit_creation_method           
;
  Olex2 1.2
  (compiled Dec  5 2012 16:17:34, GUI svn.r4385)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(Br), C34 H42 N10 Ni, H2 O'
_chemical_formula_sum            'C34 H44 Br2 N10 Ni O'
_chemical_formula_weight         827.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.2365(8)
_cell_length_b                   12.1008(6)
_cell_length_c                   38.373(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.113(2)
_cell_angle_gamma                90.00
_cell_volume                     7074.9(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    2.851
_exptl_absorpt_correction_T_max  0.5358
_exptl_absorpt_correction_T_min  0.3951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            61206
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         37.79
_diffrn_reflns_theta_min         2.12
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                13567
_reflns_number_total             16119
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         16119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0269P)²+9.6494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H31 of C31, H8 of C8, H9 of C9, H10 of C10, {H12A,H12B} of C12, {H6A,H6B}
  of C6, H15 of C15, H3 of C3, {H29A,H29B} of C29, H27 of C27, H26 of C26, H25
  of C25, {H23A,H23B} of C23, H20 of C20
 At 1.5 times of:
  {H33A,H33B,H33C} of C33, {H34A,H34B,H34C} of C34, {H14A,H14B,H14C} of C14,
  {H5A,H5B,H5C} of C5, {H1A,H1B,H1C} of C1, {H22A,H22B,H22C} of C22, {H18A,H18B,
  H18C} of C18, {H17A,H17B,H17C} of C17
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C23(H23A,H23B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C15(H15), C20(H20), C25(H25), C26(H26),
 C27(H27), C31(H31)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.628806(8) 0.553056(10) 0.280241(3) 0.01245(3) Uani 1 1 d . . .
Br2 Br 0.412320(8) 0.616783(11) 0.457391(4) 0.01672(3) Uani 1 1 d . . .
Ni1 Ni 0.517299(9) 0.085281(12) 0.370446(4) 0.00805(3) Uani 1 1 d . . .
N1 N 0.48322(7) -0.05543(8) 0.33994(3) 0.01065(17) Uani 1 1 d . . .
N2 N 0.40778(7) -0.05299(8) 0.32047(3) 0.01104(17) Uani 1 1 d . . .
N3 N 0.45459(6) 0.18274(8) 0.33151(3) 0.00954(16) Uani 1 1 d . . .
N4 N 0.56400(7) 0.32854(8) 0.37690(3) 0.01090(17) Uani 1 1 d . . .
N5 N 0.54549(7) 0.23603(9) 0.39609(3) 0.01138(17) Uani 1 1 d . . .
N6 N 0.63854(7) 0.08351(9) 0.34382(3) 0.01098(17) Uani 1 1 d . . .
N7 N 0.71547(6) 0.08185(9) 0.36228(3) 0.01119(17) Uani 1 1 d . . .
N8 N 0.58098(6) -0.01123(8) 0.40961(3) 0.00902(16) Uani 1 1 d . . .
N9 N 0.38666(6) -0.01673(9) 0.42113(3) 0.01152(17) Uani 1 1 d . . .
N10 N 0.40245(7) 0.07717(9) 0.40219(3) 0.01182(17) Uani 1 1 d . . .
C1 C 0.61187(9) -0.18497(11) 0.34458(4) 0.0169(2) Uani 1 1 d . . .
H1A H 0.6557 -0.1264 0.3418 0.025 Uiso 1 1 calc R . .
H1B H 0.6316 -0.2515 0.3324 0.025 Uiso 1 1 calc R . .
H1C H 0.6044 -0.2015 0.3694 0.025 Uiso 1 1 calc R . .
C2 C 0.52606(8) -0.14744(10) 0.32957(3) 0.0123(2) Uani 1 1 d . . .
C3 C 0.47775(9) -0.20235(11) 0.30369(3) 0.0150(2) Uani 1 1 d . . .
H3 H 0.4936 -0.2686 0.2920 0.018 Uiso 1 1 calc R . .
C4 C 0.40255(8) -0.14093(10) 0.29853(3) 0.0132(2) Uani 1 1 d . . .
C5 C 0.32588(9) -0.16297(12) 0.27509(4) 0.0188(2) Uani 1 1 d . . .
H5A H 0.2751 -0.1848 0.2891 0.028 Uiso 1 1 calc R . .
H5B H 0.3406 -0.2226 0.2589 0.028 Uiso 1 1 calc R . .
H5C H 0.3117 -0.0959 0.2619 0.028 Uiso 1 1 calc R . .
C6 C 0.34399(8) 0.03531(10) 0.32560(3) 0.01115(19) Uani 1 1 d . . .
H6A H 0.3256 0.0360 0.3503 0.013 Uiso 1 1 calc R . .
H6B H 0.2914 0.0199 0.3112 0.013 Uiso 1 1 calc R . .
C7 C 0.37965(7) 0.14783(10) 0.31610(3) 0.00957(18) Uani 1 1 d . . .
C8 C 0.33400(8) 0.21218(10) 0.29200(3) 0.0125(2) Uani 1 1 d . . .
H8 H 0.2801 0.1869 0.2824 0.015 Uiso 1 1 calc R . .
C9 C 0.36854(8) 0.31382(10) 0.28221(3) 0.0140(2) Uani 1 1 d . . .
H9 H 0.3391 0.3585 0.2655 0.017 Uiso 1 1 calc R . .
C10 C 0.44663(8) 0.34897(10) 0.29721(3) 0.0127(2) Uani 1 1 d . . .
H10 H 0.4723 0.4173 0.2905 0.015 Uiso 1 1 calc R . .
C11 C 0.48686(7) 0.28280(10) 0.32223(3) 0.00991(18) Uani 1 1 d . . .
C12 C 0.57080(8) 0.32245(10) 0.33912(3) 0.01080(19) Uani 1 1 d . . .
H12A H 0.6191 0.2715 0.3329 0.013 Uiso 1 1 calc R . .
H12B H 0.5856 0.3965 0.3299 0.013 Uiso 1 1 calc R . .
C13 C 0.57466(8) 0.41899(10) 0.39747(3) 0.0134(2) Uani 1 1 d . . .
C14 C 0.59627(9) 0.53163(11) 0.38405(4) 0.0183(2) Uani 1 1 d . . .
H14A H 0.6599 0.5381 0.3810 0.028 Uiso 1 1 calc R . .
H14B H 0.5761 0.5874 0.4008 0.028 Uiso 1 1 calc R . .
H14C H 0.5669 0.5432 0.3616 0.028 Uiso 1 1 calc R . .
C15 C 0.56270(9) 0.38329(11) 0.43132(3) 0.0150(2) Uani 1 1 d . . .
H15 H 0.5662 0.4270 0.4518 0.018 Uiso 1 1 calc R . .
C16 C 0.54454(8) 0.27026(10) 0.42949(3) 0.0128(2) Uani 1 1 d . . .
C17 C 0.52503(10) 0.19730(11) 0.45994(3) 0.0177(2) Uani 1 1 d . . .
H17A H 0.4614 0.1940 0.4636 0.027 Uiso 1 1 calc R . .
H17B H 0.5534 0.2273 0.4808 0.027 Uiso 1 1 calc R . .
H17C H 0.5475 0.1228 0.4554 0.027 Uiso 1 1 calc R . .
C18 C 0.59776(10) 0.07143(13) 0.28080(3) 0.0192(3) Uani 1 1 d . . .
H18A H 0.5534 0.0145 0.2851 0.029 Uiso 1 1 calc R . .
H18B H 0.6284 0.0552 0.2590 0.029 Uiso 1 1 calc R . .
H18C H 0.5692 0.1438 0.2791 0.029 Uiso 1 1 calc R . .
C19 C 0.66237(8) 0.07272(10) 0.31019(3) 0.0133(2) Uani 1 1 d . . .
C20 C 0.75393(9) 0.06551(11) 0.30735(3) 0.0160(2) Uani 1 1 d . . .
H20 H 0.7870 0.0580 0.2865 0.019 Uiso 1 1 calc R . .
C21 C 0.78626(8) 0.07150(11) 0.34104(3) 0.0140(2) Uani 1 1 d . . .
C22 C 0.87842(9) 0.06938(13) 0.35416(4) 0.0209(3) Uani 1 1 d . . .
H22A H 0.8906 0.1376 0.3671 0.031 Uiso 1 1 calc R . .
H22B H 0.9188 0.0635 0.3344 0.031 Uiso 1 1 calc R . .
H22C H 0.8864 0.0057 0.3696 0.031 Uiso 1 1 calc R . .
C23 C 0.71578(8) 0.09707(10) 0.39988(3) 0.01109(19) Uani 1 1 d . . .
H23A H 0.6903 0.1703 0.4054 0.013 Uiso 1 1 calc R . .
H23B H 0.7772 0.0968 0.4083 0.013 Uiso 1 1 calc R . .
C24 C 0.66487(7) 0.00905(10) 0.41913(3) 0.01001(19) Uani 1 1 d . . .
C25 C 0.70536(8) -0.04556(11) 0.44669(3) 0.0133(2) Uani 1 1 d . . .
H25 H 0.7642 -0.0284 0.4529 0.016 Uiso 1 1 calc R . .
C26 C 0.65905(8) -0.12533(11) 0.46494(3) 0.0150(2) Uani 1 1 d . . .
H26 H 0.6855 -0.1638 0.4838 0.018 Uiso 1 1 calc R . .
C27 C 0.57325(8) -0.14782(11) 0.45504(3) 0.0132(2) Uani 1 1 d . . .
H27 H 0.5402 -0.2026 0.4669 0.016 Uiso 1 1 calc R . .
C28 C 0.53623(7) -0.08922(10) 0.42751(3) 0.00992(18) Uani 1 1 d . . .
C29 C 0.44268(7) -0.11297(10) 0.41699(3) 0.01155(19) Uani 1 1 d . . .
H29A H 0.4413 -0.1370 0.3923 0.014 Uiso 1 1 calc R . .
H29B H 0.4196 -0.1742 0.4314 0.014 Uiso 1 1 calc R . .
C30 C 0.31722(8) -0.00454(11) 0.44305(3) 0.0139(2) Uani 1 1 d . . .
C31 C 0.28626(8) 0.10170(11) 0.43799(3) 0.0159(2) Uani 1 1 d . . .
H31 H 0.2379 0.1354 0.4494 0.019 Uiso 1 1 calc R . .
C32 C 0.34071(8) 0.14976(11) 0.41265(3) 0.0139(2) Uani 1 1 d . . .
C33 C 0.33422(10) 0.26497(12) 0.39879(4) 0.0210(3) Uani 1 1 d . . .
H33A H 0.3635 0.3160 0.4149 0.031 Uiso 1 1 calc R . .
H33B H 0.2723 0.2857 0.3965 0.031 Uiso 1 1 calc R . .
H33C H 0.3626 0.2688 0.3759 0.031 Uiso 1 1 calc R . .
C34 C 0.28601(9) -0.09416(13) 0.46669(4) 0.0202(3) Uani 1 1 d . . .
H34A H 0.2716 -0.1599 0.4529 0.030 Uiso 1 1 calc R . .
H34B H 0.2336 -0.0691 0.4792 0.030 Uiso 1 1 calc R . .
H34C H 0.3323 -0.1123 0.4835 0.030 Uiso 1 1 calc R . .
O1 O 0.38601(7) 0.38619(10) 0.50450(3) 0.0227(2) Uani 1 1 d . . .
H1D H 0.3888(16) 0.438(2) 0.4916(6) 0.038(6) Uiso 1 1 d . . .
H1E H 0.4320(17) 0.386(2) 0.5133(7) 0.045(7) Uiso 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.1300(10) . ?
Ni1 N3 2.1284(10) . ?
Ni1 N5 2.1162(10) . ?
Ni1 N6 2.1129(10) . ?
Ni1 N8 2.1350(10) . ?
Ni1 N10 2.1364(11) . ?
N1 N2 1.3701(14) . ?
N1 C2 1.3509(16) . ?
N2 C4 1.3592(16) . ?
N2 C6 1.4580(16) . ?
N3 C7 1.3525(15) . ?
N3 C11 1.3547(15) . ?
N4 N5 1.3695(14) . ?
N4 C12 1.4557(15) . ?
N4 C13 1.3588(16) . ?
N5 C16 1.3473(15) . ?
N6 N7 1.3685(14) . ?
N6 C19 1.3476(15) . ?
N7 C21 1.3590(16) . ?
N7 C23 1.4543(15) . ?
N8 C24 1.3512(14) . ?
N8 C28 1.3524(15) . ?
N9 N10 1.3704(15) . ?
N9 C29 1.4528(16) . ?
N9 C30 1.3607(16) . ?
N10 C32 1.3488(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.4982(17) . ?
C2 C3 1.4024(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3797(18) . ?
C4 C5 1.4968(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5109(16) . ?
C7 C8 1.3938(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.3898(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.3876(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.3915(16) . ?
C11 C12 1.5110(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.4939(18) . ?
C13 C15 1.3812(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.3971(18) . ?
C16 C17 1.4948(18) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C19 1.4959(18) . ?
C19 C20 1.4022(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.3844(19) . ?
C21 C22 1.4909(18) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.5114(17) . ?
C24 C25 1.3903(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.3864(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.3877(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.3909(16) . ?
C28 C29 1.5082(16) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.3830(19) . ?
C30 C34 1.4925(19) . ?
C31 H31 0.9500 . ?
C31 C32 1.4053(18) . ?
C32 C33 1.4953(19) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O1 H1D 0.80(3) . ?
O1 H1E 0.78(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N8 93.41(4) . . ?
N1 Ni1 N10 94.45(4) . . ?
N3 Ni1 N1 87.06(4) . . ?
N3 Ni1 N8 179.47(4) . . ?
N3 Ni1 N10 93.36(4) . . ?
N5 Ni1 N1 173.53(4) . . ?
N5 Ni1 N3 86.51(4) . . ?
N5 Ni1 N8 93.02(4) . . ?
N5 Ni1 N10 86.57(4) . . ?
N6 Ni1 N1 86.48(4) . . ?
N6 Ni1 N3 93.32(4) . . ?
N6 Ni1 N5 93.25(4) . . ?
N6 Ni1 N8 86.46(4) . . ?
N6 Ni1 N10 173.29(4) . . ?
N8 Ni1 N10 86.85(4) . . ?
N2 N1 Ni1 119.06(7) . . ?
C2 N1 Ni1 134.69(8) . . ?
C2 N1 N2 105.22(10) . . ?
N1 N2 C6 120.07(10) . . ?
C4 N2 N1 111.65(10) . . ?
C4 N2 C6 128.25(10) . . ?
C7 N3 Ni1 120.75(8) . . ?
C7 N3 C11 118.08(10) . . ?
C11 N3 Ni1 121.14(8) . . ?
N5 N4 C12 120.61(10) . . ?
C13 N4 N5 111.76(10) . . ?
C13 N4 C12 127.63(10) . . ?
N4 N5 Ni1 119.77(7) . . ?
C16 N5 Ni1 134.82(9) . . ?
C16 N5 N4 105.23(10) . . ?
N7 N6 Ni1 119.91(7) . . ?
C19 N6 Ni1 134.54(8) . . ?
C19 N6 N7 105.20(10) . . ?
N6 N7 C23 120.85(9) . . ?
C21 N7 N6 111.76(10) . . ?
C21 N7 C23 127.27(10) . . ?
C24 N8 Ni1 121.29(8) . . ?
C24 N8 C28 117.84(10) . . ?
C28 N8 Ni1 120.68(7) . . ?
N10 N9 C29 120.18(10) . . ?
C30 N9 N10 112.05(10) . . ?
C30 N9 C29 127.75(11) . . ?
N9 N10 Ni1 119.04(7) . . ?
C32 N10 Ni1 135.43(9) . . ?
C32 N10 N9 105.00(10) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 123.94(11) . . ?
N1 C2 C3 110.23(11) . . ?
C3 C2 C1 125.81(11) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 C2 106.32(11) . . ?
C4 C3 H3 126.8 . . ?
N2 C4 C3 106.57(11) . . ?
N2 C4 C5 123.81(11) . . ?
C3 C4 C5 129.58(12) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
N2 C6 C7 112.81(10) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
N3 C7 C6 118.67(10) . . ?
N3 C7 C8 122.37(11) . . ?
C8 C7 C6 118.96(10) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.01(11) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.95(11) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.07(11) . . ?
C11 C10 H10 120.5 . . ?
N3 C11 C10 122.43(11) . . ?
N3 C11 C12 118.58(10) . . ?
C10 C11 C12 118.98(10) . . ?
N4 C12 C11 112.42(10) . . ?
N4 C12 H12A 109.1 . . ?
N4 C12 H12B 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
N4 C13 C14 124.12(12) . . ?
N4 C13 C15 106.16(11) . . ?
C15 C13 C14 129.71(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15 126.7 . . ?
C13 C15 C16 106.59(11) . . ?
C16 C15 H15 126.7 . . ?
N5 C16 C15 110.26(11) . . ?
N5 C16 C17 124.37(11) . . ?
C15 C16 C17 125.36(11) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
N6 C19 C18 123.02(11) . . ?
N6 C19 C20 110.51(11) . . ?
C20 C19 C18 126.45(11) . . ?
C19 C20 H20 127.0 . . ?
C21 C20 C19 106.05(11) . . ?
C21 C20 H20 127.0 . . ?
N7 C21 C20 106.47(11) . . ?
N7 C21 C22 123.17(12) . . ?
C20 C21 C22 130.35(12) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 H23A 108.9 . . ?
N7 C23 H23B 108.9 . . ?
N7 C23 C24 113.26(10) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
N8 C24 C23 118.81(10) . . ?
N8 C24 C25 122.51(11) . . ?
C25 C24 C23 118.64(10) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.32(11) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.57(11) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.24(11) . . ?
C28 C27 H27 120.4 . . ?
N8 C28 C27 122.50(11) . . ?
N8 C28 C29 118.31(10) . . ?
C27 C28 C29 119.20(11) . . ?
N9 C29 C28 111.91(10) . . ?
N9 C29 H29A 109.2 . . ?
N9 C29 H29B 109.2 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
N9 C30 C31 106.23(11) . . ?
N9 C30 C34 123.09(12) . . ?
C31 C30 C34 130.67(12) . . ?
C30 C31 H31 126.9 . . ?
C30 C31 C32 106.26(11) . . ?
C32 C31 H31 126.9 . . ?
N10 C32 C31 110.46(11) . . ?
N10 C32 C33 123.16(12) . . ?
C31 C32 C33 126.38(12) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H1D O1 H1E 103(2) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 N2 C4 170.39(8) . . . . ?
Ni1 N1 N2 C6 -11.38(14) . . . . ?
Ni1 N1 C2 C1 13.6(2) . . . . ?
Ni1 N1 C2 C3 -167.73(9) . . . . ?
Ni1 N3 C7 C6 -3.39(14) . . . . ?
Ni1 N3 C7 C8 176.19(9) . . . . ?
Ni1 N3 C11 C10 -179.12(9) . . . . ?
Ni1 N3 C11 C12 2.35(14) . . . . ?
Ni1 N5 C16 C15 -175.16(9) . . . . ?
Ni1 N5 C16 C17 3.76(19) . . . . ?
Ni1 N6 N7 C21 174.83(8) . . . . ?
Ni1 N6 N7 C23 -8.81(14) . . . . ?
Ni1 N6 C19 C18 7.6(2) . . . . ?
Ni1 N6 C19 C20 -173.59(9) . . . . ?
Ni1 N8 C24 C23 -4.00(14) . . . . ?
Ni1 N8 C24 C25 173.96(9) . . . . ?
Ni1 N8 C28 C27 -174.84(9) . . . . ?
Ni1 N8 C28 C29 5.19(14) . . . . ?
Ni1 N10 C32 C31 -171.23(9) . . . . ?
Ni1 N10 C32 C33 8.1(2) . . . . ?
N1 Ni1 N3 C7 38.85(9) . . . . ?
N1 Ni1 N3 C11 -143.23(9) . . . . ?
N1 Ni1 N5 N4 -29.6(4) . . . . ?
N1 Ni1 N5 C16 144.8(3) . . . . ?
N1 Ni1 N6 N7 -126.20(9) . . . . ?
N1 Ni1 N6 C19 45.93(12) . . . . ?
N1 Ni1 N8 C24 125.25(9) . . . . ?
N1 Ni1 N8 C28 -59.80(9) . . . . ?
N1 Ni1 N10 N9 58.78(9) . . . . ?
N1 Ni1 N10 C32 -131.05(12) . . . . ?
N1 N2 C4 C3 -0.54(14) . . . . ?
N1 N2 C4 C5 177.39(12) . . . . ?
N1 N2 C6 C7 64.37(14) . . . . ?
N1 C2 C3 C4 -0.38(15) . . . . ?
N2 N1 C2 C1 -178.65(12) . . . . ?
N2 N1 C2 C3 0.06(14) . . . . ?
N2 C6 C7 N3 -55.29(14) . . . . ?
N2 C6 C7 C8 125.12(12) . . . . ?
N3 Ni1 N1 N2 -31.44(9) . . . . ?
N3 Ni1 N1 C2 135.06(12) . . . . ?
N3 Ni1 N5 N4 -35.27(9) . . . . ?
N3 Ni1 N5 C16 139.05(12) . . . . ?
N3 Ni1 N6 N7 146.96(9) . . . . ?
N3 Ni1 N6 C19 -40.91(12) . . . . ?
N3 Ni1 N8 C24 -27(5) . . . . ?
N3 Ni1 N8 C28 148(7) . . . . ?
N3 Ni1 N10 N9 146.08(9) . . . . ?
N3 Ni1 N10 C32 -43.75(12) . . . . ?
N3 C7 C8 C9 2.94(18) . . . . ?
N3 C11 C12 N4 -58.36(14) . . . . ?
N4 N5 C16 C15 -0.27(13) . . . . ?
N4 N5 C16 C17 178.65(12) . . . . ?
N4 C13 C15 C16 -0.28(14) . . . . ?
N5 Ni1 N1 N2 -37.1(4) . . . . ?
N5 Ni1 N1 C2 129.4(3) . . . . ?
N5 Ni1 N3 C7 -141.79(9) . . . . ?
N5 Ni1 N3 C11 36.13(9) . . . . ?
N5 Ni1 N6 N7 60.27(9) . . . . ?
N5 Ni1 N6 C19 -127.60(12) . . . . ?
N5 Ni1 N8 C24 -54.08(9) . . . . ?
N5 Ni1 N8 C28 120.87(9) . . . . ?
N5 Ni1 N10 N9 -127.62(9) . . . . ?
N5 Ni1 N10 C32 42.55(12) . . . . ?
N5 N4 C12 C11 59.96(14) . . . . ?
N5 N4 C13 C14 179.34(11) . . . . ?
N5 N4 C13 C15 0.12(14) . . . . ?
N6 Ni1 N1 N2 -124.95(9) . . . . ?
N6 Ni1 N1 C2 41.54(12) . . . . ?
N6 Ni1 N3 C7 125.15(9) . . . . ?
N6 Ni1 N3 C11 -56.93(9) . . . . ?
N6 Ni1 N5 N4 57.87(9) . . . . ?
N6 Ni1 N5 C16 -127.82(12) . . . . ?
N6 Ni1 N8 C24 39.00(9) . . . . ?
N6 Ni1 N8 C28 -146.05(9) . . . . ?
N6 Ni1 N10 N9 -38.9(4) . . . . ?
N6 Ni1 N10 C32 131.2(3) . . . . ?
N6 N7 C21 C20 -0.37(14) . . . . ?
N6 N7 C21 C22 178.93(12) . . . . ?
N6 N7 C23 C24 61.28(14) . . . . ?
N6 C19 C20 C21 0.45(15) . . . . ?
N7 N6 C19 C18 -179.48(12) . . . . ?
N7 N6 C19 C20 -0.65(14) . . . . ?
N7 C23 C24 N8 -53.14(14) . . . . ?
N7 C23 C24 C25 128.82(12) . . . . ?
N8 Ni1 N1 N2 148.81(9) . . . . ?
N8 Ni1 N1 C2 -44.69(12) . . . . ?
N8 Ni1 N3 C7 -169(52) . . . . ?
N8 Ni1 N3 C11 9(5) . . . . ?
N8 Ni1 N5 N4 144.49(9) . . . . ?
N8 Ni1 N5 C16 -41.20(12) . . . . ?
N8 Ni1 N6 N7 -32.56(9) . . . . ?
N8 Ni1 N6 C19 139.58(12) . . . . ?
N8 Ni1 N10 N9 -34.41(9) . . . . ?
N8 Ni1 N10 C32 135.77(12) . . . . ?
N8 C24 C25 C26 1.08(19) . . . . ?
N8 C28 C29 N9 -61.97(14) . . . . ?
N9 N10 C32 C31 -0.12(14) . . . . ?
N9 N10 C32 C33 179.23(12) . . . . ?
N9 C30 C31 C32 -0.37(14) . . . . ?
N10 Ni1 N1 N2 61.71(9) . . . . ?
N10 Ni1 N1 C2 -131.80(12) . . . . ?
N10 Ni1 N3 C7 -55.44(9) . . . . ?
N10 Ni1 N3 C11 122.48(9) . . . . ?
N10 Ni1 N5 N4 -128.85(9) . . . . ?
N10 Ni1 N5 C16 45.46(12) . . . . ?
N10 Ni1 N6 N7 -28.0(4) . . . . ?
N10 Ni1 N6 C19 144.1(3) . . . . ?
N10 Ni1 N8 C24 -140.47(9) . . . . ?
N10 Ni1 N8 C28 34.48(9) . . . . ?
N10 N9 C29 C28 62.50(14) . . . . ?
N10 N9 C30 C31 0.32(14) . . . . ?
N10 N9 C30 C34 -179.92(11) . . . . ?
C1 C2 C3 C4 178.30(12) . . . . ?
C2 N1 N2 C4 0.30(14) . . . . ?
C2 N1 N2 C6 178.52(10) . . . . ?
C2 C3 C4 N2 0.54(14) . . . . ?
C2 C3 C4 C5 -177.23(13) . . . . ?
C4 N2 C6 C7 -117.73(13) . . . . ?
C6 N2 C4 C3 -178.58(12) . . . . ?
C6 N2 C4 C5 -0.7(2) . . . . ?
C6 C7 C8 C9 -177.48(11) . . . . ?
C7 N3 C11 C10 -1.15(17) . . . . ?
C7 N3 C11 C12 -179.67(10) . . . . ?
C7 C8 C9 C10 -1.13(19) . . . . ?
C8 C9 C10 C11 -1.62(19) . . . . ?
C9 C10 C11 N3 2.86(19) . . . . ?
C9 C10 C11 C12 -178.62(11) . . . . ?
C10 C11 C12 N4 123.06(12) . . . . ?
C11 N3 C7 C6 178.63(10) . . . . ?
C11 N3 C7 C8 -1.79(17) . . . . ?
C12 N4 N5 Ni1 -4.52(14) . . . . ?
C12 N4 N5 C16 179.66(10) . . . . ?
C12 N4 C13 C14 -0.18(19) . . . . ?
C12 N4 C13 C15 -179.40(11) . . . . ?
C13 N4 N5 Ni1 175.92(8) . . . . ?
C13 N4 N5 C16 0.09(13) . . . . ?
C13 N4 C12 C11 -120.56(13) . . . . ?
C13 C15 C16 N5 0.35(15) . . . . ?
C13 C15 C16 C17 -178.56(12) . . . . ?
C14 C13 C15 C16 -179.44(13) . . . . ?
C18 C19 C20 C21 179.23(13) . . . . ?
C19 N6 N7 C21 0.63(14) . . . . ?
C19 N6 N7 C23 177.00(11) . . . . ?
C19 C20 C21 N7 -0.05(14) . . . . ?
C19 C20 C21 C22 -179.27(14) . . . . ?
C21 N7 C23 C24 -122.97(13) . . . . ?
C23 N7 C21 C20 -176.44(12) . . . . ?
C23 N7 C21 C22 2.9(2) . . . . ?
C23 C24 C25 C26 179.04(11) . . . . ?
C24 N8 C28 C27 0.28(17) . . . . ?
C24 N8 C28 C29 -179.69(10) . . . . ?
C24 C25 C26 C27 -0.15(19) . . . . ?
C25 C26 C27 C28 -0.65(19) . . . . ?
C26 C27 C28 N8 0.61(19) . . . . ?
C26 C27 C28 C29 -179.42(12) . . . . ?
C27 C28 C29 N9 118.06(12) . . . . ?
C28 N8 C24 C23 -179.09(10) . . . . ?
C28 N8 C24 C25 -1.13(17) . . . . ?
C29 N9 N10 Ni1 -5.93(14) . . . . ?
C29 N9 N10 C32 -178.81(10) . . . . ?
C29 N9 C30 C31 178.87(11) . . . . ?
C29 N9 C30 C34 -1.4(2) . . . . ?
C30 N9 N10 Ni1 172.75(8) . . . . ?
C30 N9 N10 C32 -0.13(13) . . . . ?
C30 N9 C29 C28 -115.95(13) . . . . ?
C30 C31 C32 N10 0.31(15) . . . . ?
C30 C31 C32 C33 -179.02(13) . . . . ?
C34 C30 C31 C32 179.89(13) . . . . ?

####################################################################### 
# 
# 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_mo_so_mgc1_l3_db_0m
_database_code_depnum_ccdc_archive 'CCDC 1479996'
_audit_update_record             
;
2016-05-16 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;
_audit_creation_date             2014-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C15 H23 N5 Ni O3, H2 O, 2(Br)'
_chemical_formula_sum            'C15 H25 Br2 N5 Ni O4'
_chemical_formula_weight         557.93
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   10.4314(8)
_cell_length_b                   11.0104(8)
_cell_length_c                   18.8608(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.777(2)
_cell_angle_gamma                90
_cell_volume                     2103.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      3.13
_shelx_estimated_absorpt_T_max   0.450
_shelx_estimated_absorpt_T_min   0.252
_exptl_absorpt_coefficient_mu    4.750
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1002 before and 0.0454 after correction.
The Ratio of minimum to maximum transmission is 0.6206.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12399
_diffrn_reflns_point_group_measured_fraction_full 0.681
_diffrn_reflns_point_group_measured_fraction_max 0.654
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.479
_diffrn_reflns_theta_min         2.224
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.315
_reflns_Friedel_fraction_full    0.367
_reflns_Friedel_fraction_max     0.314
_reflns_number_gt                4128
_reflns_number_total             4201
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.014(5)
_refine_ls_extinction_coef       0.00042(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4201
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0150
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0132P)²+0.7200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0368
_refine_ls_wR_factor_ref         0.0369
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H2A-O2
 0.82 with sigma of 0.02
 O2-H2B
 0.82 with sigma of 0.02
 H1SA-O1S
 0.82 with sigma of 0.02
 O1S-H1SB
 0.82 with sigma of 0.02
 H1A-O1
 0.82 with sigma of 0.02
 O1-H1B
 0.82 with sigma of 0.02
 O3-H3B
 0.82 with sigma of 0.02
 O3-H3A
 0.82 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C13(H13)
3.b Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E), C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.38430(2) 0.55274(2) 0.92544(2) 0.00813(5) Uani 1 1 d . . . . .
O1 O 0.41471(16) 0.51482(15) 1.03412(8) 0.0134(3) Uani 1 1 d D . . . .
H1A H 0.422(3) 0.571(2) 1.0632(15) 0.022(8) Uiso 1 1 d D . . . .
H1B H 0.467(3) 0.461(3) 1.0474(19) 0.031(9) Uiso 1 1 d D . . . .
O2 O 0.31025(16) 0.72514(15) 0.94475(8) 0.0127(3) Uani 1 1 d D . . . .
H2A H 0.266(3) 0.750(3) 0.9063(14) 0.026(9) Uiso 1 1 d D . . . .
H2B H 0.265(4) 0.728(4) 0.9729(19) 0.048(12) Uiso 1 1 d D . . . .
O3 O 0.45705(16) 0.38030(15) 0.91292(9) 0.0130(3) Uani 1 1 d D . . . .
H3A H 0.508(3) 0.355(3) 0.9510(14) 0.029(9) Uiso 1 1 d D . . . .
H3B H 0.495(3) 0.375(3) 0.8792(14) 0.025(8) Uiso 1 1 d D . . . .
N1 N 0.19099(17) 0.49516(16) 0.88304(9) 0.0101(3) Uani 1 1 d . . . . .
N2 N 0.15312(17) 0.50532(16) 0.80762(9) 0.0104(3) Uani 1 1 d . . . . .
N3 N 0.36069(17) 0.58112(16) 0.81809(9) 0.0092(3) Uani 1 1 d . . . . .
N4 N 0.57648(17) 0.64327(16) 0.84976(9) 0.0098(3) Uani 1 1 d . . . . .
N5 N 0.56692(17) 0.62306(16) 0.92062(9) 0.0109(3) Uani 1 1 d . . . . .
C1 C 0.0883(2) 0.4344(2) 0.98237(12) 0.0155(4) Uani 1 1 d . . . . .
H1C H 0.1760 0.4054 1.0079 0.023 Uiso 1 1 calc GR . . . .
H1D H 0.0219 0.3735 0.9865 0.023 Uiso 1 1 calc GR . . . .
H1E H 0.0690 0.5108 1.0044 0.023 Uiso 1 1 calc GR . . . .
C2 C 0.0852(2) 0.45482(18) 0.90361(11) 0.0110(4) Uani 1 1 d . . . . .
C3 C -0.0210(2) 0.4385(2) 0.84246(11) 0.0137(4) Uani 1 1 d . . . . .
H3 H -0.1069 0.4101 0.8428 0.016 Uiso 1 1 calc R . . . .
C4 C 0.0233(2) 0.47135(19) 0.78228(12) 0.0120(4) Uani 1 1 d . . . . .
C5 C -0.0513(2) 0.4706(2) 0.70415(12) 0.0171(4) Uani 1 1 d . . . . .
H5A H -0.0552 0.5532 0.6845 0.026 Uiso 1 1 calc GR . . . .
H5B H -0.1410 0.4406 0.7006 0.026 Uiso 1 1 calc GR . . . .
H5C H -0.0065 0.4173 0.6761 0.026 Uiso 1 1 calc GR . . . .
C6 C 0.2468(2) 0.55224(18) 0.77204(11) 0.0100(3) Uani 1 1 d . . . . .
C7 C 0.2274(2) 0.5684(2) 0.69702(11) 0.0153(4) Uani 1 1 d . . . . .
H7 H 0.1470 0.5459 0.6641 0.018 Uiso 1 1 calc R . . . .
C8 C 0.3308(2) 0.6188(2) 0.67261(12) 0.0158(4) Uani 1 1 d . . . . .
H8 H 0.3194 0.6335 0.6219 0.019 Uiso 1 1 calc R . . . .
C9 C 0.4507(2) 0.6485(2) 0.71984(11) 0.0137(4) Uani 1 1 d . . . . .
H9 H 0.5214 0.6825 0.7027 0.016 Uiso 1 1 calc R . . . .
C10 C 0.4616(2) 0.62554(18) 0.79373(11) 0.0099(3) Uani 1 1 d . . . . .
C11 C 0.7527(2) 0.6882(2) 0.77961(13) 0.0173(4) Uani 1 1 d . . . . .
H11A H 0.8492 0.6948 0.7921 0.026 Uiso 1 1 calc GR . . . .
H11B H 0.7141 0.7646 0.7577 0.026 Uiso 1 1 calc GR . . . .
H11C H 0.7255 0.6217 0.7447 0.026 Uiso 1 1 calc GR . . . .
C12 C 0.7059(2) 0.66303(18) 0.84720(12) 0.0123(4) Uani 1 1 d . . . . .
C13 C 0.7784(2) 0.6546(2) 0.91770(12) 0.0145(4) Uani 1 1 d . . . . .
H13 H 0.8713 0.6633 0.9341 0.017 Uiso 1 1 calc R . . . .
C14 C 0.6892(2) 0.63046(19) 0.96154(11) 0.0122(4) Uani 1 1 d . . . . .
C15 C 0.7208(2) 0.6136(2) 1.04246(12) 0.0177(4) Uani 1 1 d . . . . .
H15A H 0.6593 0.6616 1.0631 0.027 Uiso 1 1 calc GR . . . .
H15B H 0.8113 0.6407 1.0635 0.027 Uiso 1 1 calc GR . . . .
H15C H 0.7124 0.5276 1.0538 0.027 Uiso 1 1 calc GR . . . .
O1S O 0.4405(2) 0.70494(19) 1.12378(10) 0.0245(4) Uani 1 1 d D . . . .
H1SA H 0.366(2) 0.729(3) 1.123(2) 0.043(11) Uiso 1 1 d D . . . .
H1SB H 0.473(4) 0.685(3) 1.1664(13) 0.037(10) Uiso 1 1 d D . . . .
Br1 Br 0.61612(2) 0.26742(2) 1.06954(2) 0.01540(5) Uani 1 1 d . . . . .
Br2 Br 0.62102(2) 0.33716(2) 0.79129(2) 0.01312(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.0413(15) . ?
Ni1 O2 2.1134(16) . ?
Ni1 O3 2.0788(16) . ?
Ni1 N1 2.0832(17) . ?
Ni1 N3 2.0051(17) . ?
Ni1 N5 2.0783(17) . ?
O1 H1A 0.82(2) . ?
O1 H1B 0.81(2) . ?
O2 H2A 0.81(2) . ?
O2 H2B 0.79(2) . ?
O3 H3A 0.83(2) . ?
O3 H3B 0.83(2) . ?
N1 N2 1.387(2) . ?
N1 C2 1.330(2) . ?
N2 C4 1.376(3) . ?
N2 C6 1.409(3) . ?
N3 C6 1.332(3) . ?
N3 C10 1.337(2) . ?
N4 N5 1.382(2) . ?
N4 C10 1.410(3) . ?
N4 C12 1.380(3) . ?
N5 C14 1.326(3) . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 C2 1.495(3) . ?
C2 C3 1.408(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(3) . ?
C4 C5 1.494(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.392(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.495(3) . ?
C12 C13 1.367(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.409(3) . ?
C14 C15 1.494(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O1S H1SA 0.82(2) . ?
O1S H1SB 0.83(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O2 89.22(6) . . ?
O1 Ni1 O3 87.34(6) . . ?
O1 Ni1 N1 103.18(7) . . ?
O1 Ni1 N5 101.26(7) . . ?
O3 Ni1 O2 176.52(6) . . ?
O3 Ni1 N1 91.41(7) . . ?
N1 Ni1 O2 88.82(7) . . ?
N3 Ni1 O1 176.59(7) . . ?
N3 Ni1 O2 94.13(7) . . ?
N3 Ni1 O3 89.31(7) . . ?
N3 Ni1 N1 77.58(7) . . ?
N3 Ni1 N5 77.95(7) . . ?
N5 Ni1 O2 92.83(7) . . ?
N5 Ni1 O3 88.40(7) . . ?
N5 Ni1 N1 155.53(6) . . ?
Ni1 O1 H1A 119(2) . . ?
Ni1 O1 H1B 113(3) . . ?
H1A O1 H1B 114(3) . . ?
Ni1 O2 H2A 108(2) . . ?
Ni1 O2 H2B 117(3) . . ?
H2A O2 H2B 107(4) . . ?
Ni1 O3 H3A 112(2) . . ?
Ni1 O3 H3B 114(2) . . ?
H3A O3 H3B 108(3) . . ?
N2 N1 Ni1 112.48(12) . . ?
C2 N1 Ni1 141.64(14) . . ?
C2 N1 N2 105.82(16) . . ?
N1 N2 C6 117.23(17) . . ?
C4 N2 N1 110.52(16) . . ?
C4 N2 C6 132.16(17) . . ?
C6 N3 Ni1 119.80(14) . . ?
C6 N3 C10 121.05(17) . . ?
C10 N3 Ni1 119.11(14) . . ?
N5 N4 C10 117.28(16) . . ?
C12 N4 N5 110.85(17) . . ?
C12 N4 C10 131.29(18) . . ?
N4 N5 Ni1 112.36(12) . . ?
C14 N5 Ni1 139.61(14) . . ?
C14 N5 N4 105.79(16) . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
N1 C2 C1 121.12(19) . . ?
N1 C2 C3 110.45(18) . . ?
C3 C2 C1 128.43(18) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 C2 106.84(18) . . ?
C4 C3 H3 126.6 . . ?
N2 C4 C5 125.62(19) . . ?
C3 C4 N2 106.38(18) . . ?
C3 C4 C5 128.00(19) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 N2 112.90(17) . . ?
N3 C6 C7 121.54(19) . . ?
C7 C6 N2 125.56(19) . . ?
C6 C7 H7 121.5 . . ?
C8 C7 C6 116.9(2) . . ?
C8 C7 H7 121.5 . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C9 122.25(19) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 121.8 . . ?
C8 C9 C10 116.39(19) . . ?
C10 C9 H9 121.8 . . ?
N3 C10 N4 113.03(17) . . ?
N3 C10 C9 121.75(19) . . ?
C9 C10 N4 125.21(18) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N4 C12 C11 125.43(19) . . ?
C13 C12 N4 105.91(18) . . ?
C13 C12 C11 128.7(2) . . ?
C12 C13 H13 126.4 . . ?
C12 C13 C14 107.11(18) . . ?
C14 C13 H13 126.4 . . ?
N5 C14 C13 110.35(18) . . ?
N5 C14 C15 122.30(19) . . ?
C13 C14 C15 127.3(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H1SA O1S H1SB 106(4) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 N2 C4 -177.41(13) . . . . ?
Ni1 N1 N2 C6 -0.5(2) . . . . ?
Ni1 N1 C2 C1 -2.6(4) . . . . ?
Ni1 N1 C2 C3 176.56(17) . . . . ?
Ni1 N3 C6 N2 1.2(2) . . . . ?
Ni1 N3 C6 C7 -178.76(16) . . . . ?
Ni1 N3 C10 N4 1.9(2) . . . . ?
Ni1 N3 C10 C9 -179.27(16) . . . . ?
Ni1 N5 C14 C13 160.05(18) . . . . ?
Ni1 N5 C14 C15 -19.5(4) . . . . ?
N1 N2 C4 C3 -0.4(2) . . . . ?
N1 N2 C4 C5 -180.0(2) . . . . ?
N1 N2 C6 N3 -0.4(2) . . . . ?
N1 N2 C6 C7 179.56(19) . . . . ?
N1 C2 C3 C4 -0.3(2) . . . . ?
N2 N1 C2 C1 -179.11(18) . . . . ?
N2 N1 C2 C3 0.1(2) . . . . ?
N2 C6 C7 C8 178.5(2) . . . . ?
N3 C6 C7 C8 -1.6(3) . . . . ?
N4 N5 C14 C13 -0.4(2) . . . . ?
N4 N5 C14 C15 -180.0(2) . . . . ?
N4 C12 C13 C14 -0.4(2) . . . . ?
N5 N4 C10 N3 -5.2(2) . . . . ?
N5 N4 C10 C9 176.0(2) . . . . ?
N5 N4 C12 C11 -179.84(19) . . . . ?
N5 N4 C12 C13 0.2(2) . . . . ?
C1 C2 C3 C4 178.8(2) . . . . ?
C2 N1 N2 C4 0.2(2) . . . . ?
C2 N1 N2 C6 177.13(17) . . . . ?
C2 C3 C4 N2 0.5(2) . . . . ?
C2 C3 C4 C5 180.0(2) . . . . ?
C4 N2 C6 N3 175.7(2) . . . . ?
C4 N2 C6 C7 -4.4(4) . . . . ?
C6 N2 C4 C3 -176.7(2) . . . . ?
C6 N2 C4 C5 3.7(4) . . . . ?
C6 N3 C10 N4 -176.09(17) . . . . ?
C6 N3 C10 C9 2.8(3) . . . . ?
C6 C7 C8 C9 2.2(3) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C8 C9 C10 N3 -2.1(3) . . . . ?
C8 C9 C10 N4 176.60(19) . . . . ?
C10 N3 C6 N2 179.13(17) . . . . ?
C10 N3 C6 C7 -0.8(3) . . . . ?
C10 N4 N5 Ni1 5.9(2) . . . . ?
C10 N4 N5 C14 172.36(18) . . . . ?
C10 N4 C12 C11 9.4(3) . . . . ?
C10 N4 C12 C13 -170.6(2) . . . . ?
C11 C12 C13 C14 179.6(2) . . . . ?
C12 N4 N5 Ni1 -166.31(13) . . . . ?
C12 N4 N5 C14 0.1(2) . . . . ?
C12 N4 C10 N3 165.1(2) . . . . ?
C12 N4 C10 C9 -13.7(3) . . . . ?
C12 C13 C14 N5 0.5(3) . . . . ?
C12 C13 C14 C15 -179.9(2) . . . . ?

####################################################################### 
# 
# 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_mo_so_mgc2_l3_0m
_database_code_depnum_ccdc_archive 'CCDC 1479997'
_audit_update_record             
;
2016-05-16 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;
_audit_creation_date             2014-06-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C15 H21 Cl N5 Ni O2, Cl'
_chemical_formula_sum            'C15 H21 Cl2 N5 Ni O2'
_chemical_formula_weight         432.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.2931(4)
_cell_length_b                   21.2269(10)
_cell_length_c                   10.6232(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.716(2)
_cell_angle_gamma                90
_cell_volume                     1781.39(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.720
_shelx_estimated_absorpt_T_min   0.638
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0649 before and 0.0280 after correction.
The Ratio of minimum to maximum transmission is 0.8882.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear greenish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22317
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.604
_diffrn_reflns_theta_min         1.919
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5313
_reflns_number_total             5457
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0201
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+0.8919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0534
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C13(H13), C9(H9), C7(H7)
2.b Idealised Me refined as rotating group:
 C1(H1c,H1d,H1e), C5(H5a,H5b,H5c), C11(H11a,H11b,H11c), C15(H15a,H15b,H15c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.54570(2) 0.09522(2) 0.79421(2) 0.00789(4) Uani 1 1 d . . . . .
Cl2 Cl 0.26032(3) 0.05922(2) 0.36650(2) 0.01285(5) Uani 1 1 d . . . . .
Cl1 Cl 0.48951(3) 0.11204(2) 1.00051(2) 0.01177(5) Uani 1 1 d . . . . .
O1 O 0.58850(9) 0.07520(3) 0.61041(7) 0.01237(13) Uani 1 1 d . . . . .
O2 O 0.62764(9) 0.00554(3) 0.85328(7) 0.01274(13) Uani 1 1 d . . . . .
N3 N 0.47451(10) 0.18267(4) 0.72567(8) 0.00910(13) Uani 1 1 d . . . . .
N1 N 0.29040(10) 0.08434(4) 0.70142(8) 0.01006(14) Uani 1 1 d . . . . .
N2 N 0.20990(10) 0.13973(4) 0.64967(8) 0.00977(14) Uani 1 1 d . . . . .
N5 N 0.77531(10) 0.14514(4) 0.84895(8) 0.00955(14) Uani 1 1 d . . . . .
N4 N 0.75507(10) 0.20756(4) 0.80977(8) 0.00917(13) Uani 1 1 d . . . . .
C2 C 0.17137(12) 0.04051(4) 0.67719(9) 0.01154(16) Uani 1 1 d . . . . .
C8 C 0.37065(12) 0.30325(4) 0.65955(9) 0.01254(16) Uani 1 1 d . . . . .
H8 H 0.3339 0.3453 0.6376 0.015 Uiso 1 1 calc R . . . .
C14 C 0.94080(11) 0.13608(4) 0.89669(9) 0.01074(16) Uani 1 1 d . . . . .
C6 C 0.31063(11) 0.19420(4) 0.66627(9) 0.00936(15) Uani 1 1 d . . . . .
C10 C 0.58817(11) 0.22919(4) 0.75056(9) 0.00907(15) Uani 1 1 d . . . . .
C1 C 0.21147(13) -0.02607(5) 0.72050(11) 0.01709(19) Uani 1 1 d . . . . .
H1C H 0.2967 -0.0426 0.6824 0.026 Uiso 1 1 calc GR . . . .
H1D H 0.1084 -0.0516 0.6904 0.026 Uiso 1 1 calc GR . . . .
H1E H 0.2556 -0.0277 0.8171 0.026 Uiso 1 1 calc GR . . . .
C12 C 0.91003(11) 0.23661(4) 0.83181(9) 0.01063(16) Uani 1 1 d . . . . .
C3 C 0.01259(12) 0.06685(5) 0.60934(9) 0.01309(17) Uani 1 1 d . . . . .
H3 H -0.0926 0.0452 0.5807 0.016 Uiso 1 1 calc R . . . .
C4 C 0.03888(11) 0.12946(5) 0.59267(9) 0.01144(16) Uani 1 1 d . . . . .
C13 C 1.02957(12) 0.19181(4) 0.88775(9) 0.01178(16) Uani 1 1 d . . . . .
H13 H 1.1489 0.1972 0.9152 0.014 Uiso 1 1 calc R . . . .
C9 C 0.54193(12) 0.29179(4) 0.72195(9) 0.01159(16) Uani 1 1 d . . . . .
H9 H 0.6227 0.3249 0.7437 0.014 Uiso 1 1 calc R . . . .
C5 C -0.08932(12) 0.17755(5) 0.52495(10) 0.01586(18) Uani 1 1 d . . . . .
H5A H -0.0913 0.2114 0.5871 0.024 Uiso 1 1 calc GR . . . .
H5B H -0.2013 0.1578 0.4937 0.024 Uiso 1 1 calc GR . . . .
H5C H -0.0596 0.1950 0.4495 0.024 Uiso 1 1 calc GR . . . .
C7 C 0.25199(12) 0.25491(4) 0.62844(9) 0.01210(16) Uani 1 1 d . . . . .
H7 H 0.1360 0.2629 0.5834 0.015 Uiso 1 1 calc R . . . .
C11 C 0.93693(13) 0.30272(5) 0.79583(11) 0.01583(18) Uani 1 1 d . . . . .
H11A H 0.8717 0.3104 0.7034 0.024 Uiso 1 1 calc GR . . . .
H11B H 1.0575 0.3095 0.8075 0.024 Uiso 1 1 calc GR . . . .
H11C H 0.8993 0.3318 0.8529 0.024 Uiso 1 1 calc GR . . . .
C15 C 1.01205(13) 0.07436(5) 0.95282(11) 0.01647(18) Uani 1 1 d . . . . .
H15A H 1.0268 0.0738 1.0479 0.025 Uiso 1 1 calc GR . . . .
H15B H 1.1219 0.0680 0.9380 0.025 Uiso 1 1 calc GR . . . .
H15C H 0.9344 0.0405 0.9096 0.025 Uiso 1 1 calc GR . . . .
H2A H 0.590(2) -0.0168(9) 0.8984(19) 0.036(5) Uiso 1 1 d . . . . .
H1A H 0.500(2) 0.0719(9) 0.5529(18) 0.030(4) Uiso 1 1 d . . . . .
H1B H 0.636(2) 0.0406(9) 0.6111(17) 0.029(4) Uiso 1 1 d . . . . .
H2B H 0.657(2) -0.0161(9) 0.7986(18) 0.033(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Cl1 2.4019(3) . ?
Ni1 O1 2.1308(7) . ?
Ni1 O2 2.0542(7) . ?
Ni1 N3 2.0157(8) . ?
Ni1 N1 2.0585(8) . ?
Ni1 N5 2.1008(8) . ?
N3 C6 1.3354(11) . ?
N3 C10 1.3349(12) . ?
N1 N2 1.3809(11) . ?
N1 C2 1.3236(12) . ?
N2 C6 1.4057(12) . ?
N2 C4 1.3795(11) . ?
N5 N4 1.3836(10) . ?
N5 C14 1.3245(12) . ?
N4 C10 1.4115(11) . ?
N4 C12 1.3796(11) . ?
C2 C1 1.4921(14) . ?
C2 C3 1.4101(13) . ?
C8 C9 1.3940(13) . ?
C8 C7 1.3902(13) . ?
C14 C13 1.4119(13) . ?
C14 C15 1.4855(13) . ?
C6 C7 1.3928(12) . ?
C10 C9 1.3907(12) . ?
C12 C13 1.3717(13) . ?
C12 C11 1.4891(13) . ?
C3 C4 1.3670(14) . ?
C4 C5 1.4913(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 Cl1 176.72(2) . . ?
O2 Ni1 Cl1 89.83(2) . . ?
O2 Ni1 O1 87.90(3) . . ?
O2 Ni1 N1 103.82(3) . . ?
O2 Ni1 N5 101.26(3) . . ?
N3 Ni1 Cl1 94.35(2) . . ?
N3 Ni1 O1 87.98(3) . . ?
N3 Ni1 O2 175.62(3) . . ?
N3 Ni1 N1 77.57(3) . . ?
N3 Ni1 N5 77.09(3) . . ?
N1 Ni1 Cl1 89.81(2) . . ?
N1 Ni1 O1 88.44(3) . . ?
N1 Ni1 N5 154.51(3) . . ?
N5 Ni1 Cl1 94.79(2) . . ?
N5 Ni1 O1 87.97(3) . . ?
C6 N3 Ni1 118.92(6) . . ?
C10 N3 Ni1 119.88(6) . . ?
C10 N3 C6 120.92(8) . . ?
N2 N1 Ni1 113.42(6) . . ?
C2 N1 Ni1 140.31(7) . . ?
C2 N1 N2 106.23(8) . . ?
N1 N2 C6 116.96(7) . . ?
C4 N2 N1 110.37(8) . . ?
C4 N2 C6 132.64(8) . . ?
N4 N5 Ni1 112.52(6) . . ?
C14 N5 Ni1 141.17(7) . . ?
C14 N5 N4 105.73(7) . . ?
N5 N4 C10 117.28(7) . . ?
C12 N4 N5 110.82(7) . . ?
C12 N4 C10 131.81(8) . . ?
N1 C2 C1 121.52(8) . . ?
N1 C2 C3 110.23(8) . . ?
C3 C2 C1 128.25(9) . . ?
C7 C8 C9 121.97(9) . . ?
N5 C14 C13 110.68(8) . . ?
N5 C14 C15 121.41(8) . . ?
C13 C14 C15 127.89(8) . . ?
N3 C6 N2 112.90(8) . . ?
N3 C6 C7 121.45(8) . . ?
C7 C6 N2 125.65(8) . . ?
N3 C10 N4 112.66(8) . . ?
N3 C10 C9 122.17(8) . . ?
C9 C10 N4 125.17(8) . . ?
N4 C12 C11 125.61(8) . . ?
C13 C12 N4 106.07(8) . . ?
C13 C12 C11 128.28(9) . . ?
C4 C3 C2 106.91(8) . . ?
N2 C4 C5 126.18(9) . . ?
C3 C4 N2 106.26(8) . . ?
C3 C4 C5 127.55(9) . . ?
C12 C13 C14 106.69(8) . . ?
C10 C9 C8 116.36(8) . . ?
C8 C7 C6 117.04(8) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N3 C6 N2 -5.43(10) . . . . ?
Ni1 N3 C6 C7 173.70(7) . . . . ?
Ni1 N3 C10 N4 8.13(10) . . . . ?
Ni1 N3 C10 C9 -170.83(7) . . . . ?
Ni1 N1 N2 C6 0.39(10) . . . . ?
Ni1 N1 N2 C4 -178.18(6) . . . . ?
Ni1 N1 C2 C1 -2.19(16) . . . . ?
Ni1 N1 C2 C3 177.31(8) . . . . ?
Ni1 N5 N4 C10 4.83(10) . . . . ?
Ni1 N5 N4 C12 -172.15(6) . . . . ?
Ni1 N5 C14 C13 169.21(8) . . . . ?
Ni1 N5 C14 C15 -11.99(16) . . . . ?
N3 C6 C7 C8 -2.27(14) . . . . ?
N3 C10 C9 C8 -3.08(14) . . . . ?
N1 N2 C6 N3 3.13(11) . . . . ?
N1 N2 C6 C7 -175.95(9) . . . . ?
N1 N2 C4 C3 0.09(10) . . . . ?
N1 N2 C4 C5 -179.07(9) . . . . ?
N1 C2 C3 C4 -0.07(11) . . . . ?
N2 N1 C2 C1 -179.39(9) . . . . ?
N2 N1 C2 C3 0.12(10) . . . . ?
N2 C6 C7 C8 176.74(9) . . . . ?
N5 N4 C10 N3 -8.30(11) . . . . ?
N5 N4 C10 C9 170.62(9) . . . . ?
N5 N4 C12 C13 -0.93(10) . . . . ?
N5 N4 C12 C11 176.93(9) . . . . ?
N5 C14 C13 C12 0.15(11) . . . . ?
N4 N5 C14 C13 -0.71(10) . . . . ?
N4 N5 C14 C15 178.09(9) . . . . ?
N4 C10 C9 C8 178.10(9) . . . . ?
N4 C12 C13 C14 0.47(10) . . . . ?
C2 N1 N2 C6 178.44(8) . . . . ?
C2 N1 N2 C4 -0.13(10) . . . . ?
C2 C3 C4 N2 -0.02(11) . . . . ?
C2 C3 C4 C5 179.12(9) . . . . ?
C14 N5 N4 C10 178.00(8) . . . . ?
C14 N5 N4 C12 1.02(10) . . . . ?
C6 N3 C10 N4 -178.06(8) . . . . ?
C6 N3 C10 C9 2.99(14) . . . . ?
C6 N2 C4 C3 -178.18(9) . . . . ?
C6 N2 C4 C5 2.66(16) . . . . ?
C10 N3 C6 N2 -179.30(8) . . . . ?
C10 N3 C6 C7 -0.17(13) . . . . ?
C10 N4 C12 C13 -177.33(9) . . . . ?
C10 N4 C12 C11 0.54(16) . . . . ?
C1 C2 C3 C4 179.40(10) . . . . ?
C12 N4 C10 N3 167.91(9) . . . . ?
C12 N4 C10 C9 -13.17(16) . . . . ?
C4 N2 C6 N3 -178.69(9) . . . . ?
C4 N2 C6 C7 2.23(16) . . . . ?
C9 C8 C7 C6 2.05(14) . . . . ?
C7 C8 C9 C10 0.50(14) . . . . ?
C11 C12 C13 C14 -177.32(9) . . . . ?
C15 C14 C13 C12 -178.55(10) . . . . ?

####################################################################### 
# 
# 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_CPD_6
_database_code_depnum_ccdc_archive 'CCDC 1480100'
_audit_update_record             
;
2016-05-16 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;
_audit_creation_date             2014-07-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H42 Fe N10, 2(Cl4 Fe), 2(C H2 Cl2)'
_chemical_formula_sum            'C36 H46 Cl12 Fe3 N10'
_chemical_formula_weight         1211.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7303(12)
_cell_length_b                   14.9885(13)
_cell_length_c                   15.6987(13)
_cell_angle_alpha                89.620(4)
_cell_angle_beta                 64.621(4)
_cell_angle_gamma                63.481(4)
_cell_volume                     2542.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9151
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1015 before and 0.0481 after correction.
The Ratio of minimum to maximum transmission is 0.8104.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       shard
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36960
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.234
_diffrn_reflns_theta_min         1.475
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9239
_reflns_number_total             9820
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         1.196
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9820
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0966
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+74.1287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2454
_refine_ls_wR_factor_ref         0.2466
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl1') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl2') \\sim Ueq, Uanis(Fe2') \\sim Ueq, Uanis(Cl4) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl4') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl3) \\sim Ueq, Uanis(Fe3') \\sim Ueq, Uanis(Cl6') \\sim Ueq, Uanis(Cl7)
\\sim Ueq, Uanis(Cl4) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
3. Others
 Sof(Fe2')=Sof(Cl1')=Sof(Cl2')=Sof(Cl3')=Sof(Cl4')=1-FVAR(1)
 Sof(Fe2)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(Cl4)=FVAR(1)
 Sof(Fe3')=Sof(Cl5')=Sof(Cl6')=Sof(Cl7')=Sof(Cl8')=1-FVAR(2)
 Sof(Fe3)=Sof(Cl5)=Sof(Cl6)=Sof(Cl7)=Sof(Cl8)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C12(H12a,H12b), C23(H23a,H23b), C29(H29a,H29b), C1A(H1Aa,H1Ab),
 C1B(H1Ba,H1Bb)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C15(H15), C20(H20), C25(H25), C26(H26),
 C27(H27), C32(H32)
4.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C5(H5a,H5b,H5c), C13(H13a,H13b,H13c), C17(H17a,H17b,H17c),
 C18(H18a,H18b,H18c), C22(H22a,H22b,H22c), C30(H30a,H30b,H30c), C34(H34a,H34b,
 H34c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.01934(11) 0.24453(9) 0.25774(9) 0.0151(3) Uani 1 1 d . . . . .
N1 N -0.1386(7) 0.2304(6) 0.3663(6) 0.0196(16) Uani 1 1 d . . . . .
N2 N -0.2198(7) 0.3044(6) 0.4498(6) 0.0214(17) Uani 1 1 d . . . . .
N3 N -0.1048(7) 0.4151(6) 0.3255(5) 0.0162(15) Uani 1 1 d . . . . .
N4 N 0.1129(7) 0.3842(6) 0.1422(6) 0.0202(16) Uani 1 1 d . . . . .
N5 N 0.1556(7) 0.2894(6) 0.1636(6) 0.0169(15) Uani 1 1 d . . . . .
N10 N 0.1082(7) 0.2110(6) 0.3505(6) 0.0191(16) Uani 1 1 d . . . . .
N9 N 0.1494(7) 0.1172(6) 0.3694(5) 0.0174(15) Uani 1 1 d . . . . .
N8 N 0.1433(7) 0.0765(6) 0.1853(6) 0.0177(15) Uani 1 1 d . . . . .
N7 N 0.0253(7) 0.1742(6) 0.0681(6) 0.0199(16) Uani 1 1 d . . . . .
N6 N -0.0513(7) 0.2469(6) 0.1535(5) 0.0182(15) Uani 1 1 d . . . . .
C1 C -0.1371(10) 0.0887(9) 0.2824(8) 0.033(2) Uani 1 1 d . . . . .
H1A H -0.1061 0.1057 0.2193 0.049 Uiso 1 1 calc GR . . . .
H1B H -0.1977 0.0676 0.2892 0.049 Uiso 1 1 calc GR . . . .
H1C H -0.0681 0.0325 0.2871 0.049 Uiso 1 1 calc GR . . . .
C2 C -0.1969(9) 0.1796(8) 0.3604(7) 0.025(2) Uani 1 1 d . . . . .
C3 C -0.3142(10) 0.2211(9) 0.4420(8) 0.031(2) Uani 1 1 d . . . . .
H3 H -0.3727 0.1983 0.4564 0.037 Uiso 1 1 calc R . . . .
C4 C -0.3282(9) 0.3012(8) 0.4967(8) 0.029(2) Uani 1 1 d . . . . .
C5 C -0.4342(13) 0.3741(11) 0.5896(10) 0.059(4) Uani 1 1 d . . . . .
H5A H -0.4669 0.4437 0.5790 0.088 Uiso 1 1 calc GR . . . .
H5B H -0.4061 0.3714 0.6378 0.088 Uiso 1 1 calc GR . . . .
H5C H -0.4994 0.3551 0.6130 0.088 Uiso 1 1 calc GR . . . .
C6 C -0.1851(9) 0.3706(7) 0.4818(7) 0.0203(19) Uani 1 1 d . . . . .
H6A H -0.1027 0.3282 0.4774 0.024 Uiso 1 1 calc R . . . .
H6B H -0.2453 0.4057 0.5506 0.024 Uiso 1 1 calc R . . . .
C7 C -0.1807(8) 0.4499(7) 0.4231(6) 0.0186(18) Uani 1 1 d . . . . .
C8 C -0.2522(10) 0.5525(7) 0.4677(7) 0.025(2) Uani 1 1 d . . . . .
H8 H -0.3069 0.5743 0.5354 0.031 Uiso 1 1 calc R . . . .
C9 C -0.2428(10) 0.6239(7) 0.4117(8) 0.028(2) Uani 1 1 d . . . . .
H9 H -0.2887 0.6951 0.4406 0.034 Uiso 1 1 calc R . . . .
C10 C -0.1654(10) 0.5883(7) 0.3139(7) 0.025(2) Uani 1 1 d . . . . .
H10 H -0.1571 0.6352 0.2741 0.030 Uiso 1 1 calc R . . . .
C11 C -0.0996(8) 0.4849(7) 0.2729(6) 0.0176(18) Uani 1 1 d . . . . .
C12 C -0.0149(9) 0.4444(7) 0.1655(6) 0.0204(19) Uani 1 1 d . . . . .
H12A H -0.0387 0.4018 0.1398 0.025 Uiso 1 1 calc R . . . .
H12B H -0.0253 0.5026 0.1335 0.025 Uiso 1 1 calc R . . . .
C13 C 0.1859(10) 0.5043(8) 0.0615(7) 0.028(2) Uani 1 1 d . . . . .
H13A H 0.2633 0.5067 0.0358 0.043 Uiso 1 1 calc GR . . . .
H13B H 0.1202 0.5638 0.1153 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.1629 0.5054 0.0103 0.043 Uiso 1 1 calc GR . . . .
C14 C 0.2032(9) 0.4074(7) 0.0972(7) 0.0216(19) Uani 1 1 d . . . . .
C15 C 0.3098(9) 0.3247(8) 0.0899(7) 0.022(2) Uani 1 1 d . . . . .
H15 H 0.3901 0.3179 0.0619 0.027 Uiso 1 1 calc R . . . .
C16 C 0.2769(8) 0.2543(7) 0.1312(7) 0.0208(19) Uani 1 1 d . . . . .
C17 C 0.3585(9) 0.1518(8) 0.1388(8) 0.027(2) Uani 1 1 d . . . . .
H17A H 0.3077 0.1264 0.1852 0.041 Uiso 1 1 calc GR . . . .
H17B H 0.4128 0.1572 0.1611 0.041 Uiso 1 1 calc GR . . . .
H17C H 0.4089 0.1043 0.0753 0.041 Uiso 1 1 calc GR . . . .
C18 C -0.2752(10) 0.3733(9) 0.2420(8) 0.032(2) Uani 1 1 d . . . . .
H18A H -0.2650 0.3706 0.3002 0.048 Uiso 1 1 calc GR . . . .
H18B H -0.3483 0.3675 0.2550 0.048 Uiso 1 1 calc GR . . . .
H18C H -0.2857 0.4385 0.2241 0.048 Uiso 1 1 calc GR . . . .
C19 C -0.1635(9) 0.2871(8) 0.1610(7) 0.024(2) Uani 1 1 d . . . . .
C20 C -0.1574(10) 0.2411(9) 0.0800(8) 0.031(2) Uani 1 1 d . . . . .
H20 H -0.2246 0.2565 0.0677 0.037 Uiso 1 1 calc R . . . .
C21 C -0.0352(10) 0.1692(8) 0.0218(7) 0.026(2) Uani 1 1 d . . . . .
C22 C 0.0279(11) 0.0977(9) -0.0743(8) 0.035(3) Uani 1 1 d . . . . .
H22A H 0.0704 0.0270 -0.0690 0.053 Uiso 1 1 calc GR . . . .
H22B H 0.0883 0.1138 -0.1229 0.053 Uiso 1 1 calc GR . . . .
H22C H -0.0338 0.1057 -0.0940 0.053 Uiso 1 1 calc GR . . . .
C23 C 0.1586(8) 0.1205(7) 0.0325(7) 0.0202(19) Uani 1 1 d . . . . .
H23A H 0.1853 0.1711 0.0364 0.024 Uiso 1 1 calc R . . . .
H23B H 0.2009 0.0856 -0.0365 0.024 Uiso 1 1 calc R . . . .
C24 C 0.1976(8) 0.0419(7) 0.0896(7) 0.0177(18) Uani 1 1 d . . . . .
C25 C 0.2847(9) -0.0583(8) 0.0416(7) 0.024(2) Uani 1 1 d . . . . .
H25 H 0.3198 -0.0792 -0.0265 0.029 Uiso 1 1 calc R . . . .
C26 C 0.3204(9) -0.1290(7) 0.0963(7) 0.024(2) Uani 1 1 d . . . . .
H26 H 0.3817 -0.1986 0.0654 0.029 Uiso 1 1 calc R . . . .
C27 C 0.2649(9) -0.0957(7) 0.1956(7) 0.024(2) Uani 1 1 d . . . . .
H27 H 0.2862 -0.1423 0.2342 0.029 Uiso 1 1 calc R . . . .
C28 C 0.1777(8) 0.0068(7) 0.2381(7) 0.0181(18) Uani 1 1 d . . . . .
C29 C 0.1160(9) 0.0456(7) 0.3449(7) 0.0209(19) Uani 1 1 d . . . . .
H29A H 0.0252 0.0800 0.3710 0.025 Uiso 1 1 calc R . . . .
H29B H 0.1401 -0.0128 0.3755 0.025 Uiso 1 1 calc R . . . .
C30 C 0.2696(10) 0.0082(8) 0.4472(8) 0.029(2) Uani 1 1 d . . . . .
H30A H 0.3212 0.0116 0.4737 0.044 Uiso 1 1 calc GR . . . .
H30B H 0.3200 -0.0510 0.3923 0.044 Uiso 1 1 calc GR . . . .
H30C H 0.2015 0.0013 0.4974 0.044 Uiso 1 1 calc GR . . . .
C31 C 0.2173(8) 0.1056(7) 0.4133(7) 0.0212(19) Uani 1 1 d . . . . .
C32 C 0.2195(9) 0.1943(7) 0.4253(7) 0.0206(19) Uani 1 1 d . . . . .
H32 H 0.2591 0.2090 0.4557 0.025 Uiso 1 1 calc R . . . .
C33 C 0.1521(8) 0.2588(7) 0.3841(7) 0.0207(19) Uani 1 1 d . . . . .
C34 C 0.1275(9) 0.3660(8) 0.3775(7) 0.024(2) Uani 1 1 d . . . . .
H34A H 0.0908 0.3888 0.3346 0.037 Uiso 1 1 calc GR . . . .
H34B H 0.2055 0.3676 0.3516 0.037 Uiso 1 1 calc GR . . . .
H34C H 0.0702 0.4116 0.4422 0.037 Uiso 1 1 calc GR . . . .
Fe3 Fe -0.0474(4) 0.2516(2) 0.6930(3) 0.0112(12) Uani 0.80(4) 1 d . . P A 3
Cl5 Cl -0.0735(6) 0.1670(4) 0.5969(5) 0.0179(14) Uani 0.80(4) 1 d . . P A 3
Cl6 Cl -0.1866(5) 0.2773(4) 0.8425(3) 0.0218(16) Uani 0.80(4) 1 d . . P A 3
Cl7 Cl 0.1366(7) 0.1708(5) 0.6815(6) 0.0205(14) Uani 0.80(4) 1 d . U P A 3
Cl8 Cl -0.0837(6) 0.4016(3) 0.6581(5) 0.0197(14) Uani 0.80(4) 1 d . . P A 3
Fe3' Fe -0.068(3) 0.258(2) 0.683(2) 0.055(8) Uani 0.20(4) 1 d . U P A 4
Cl5' Cl -0.099(6) 0.170(4) 0.592(4) 0.072(15) Uani 0.20(4) 1 d . . P A 4
Cl6' Cl -0.206(6) 0.293(5) 0.834(4) 0.097(17) Uani 0.20(4) 1 d . U P A 4
Cl7' Cl 0.125(5) 0.164(4) 0.670(4) 0.067(16) Uani 0.20(4) 1 d . . P A 4
Cl8' Cl -0.081(4) 0.403(3) 0.634(5) 0.080(15) Uani 0.20(4) 1 d . . P A 4
Fe2' Fe 0.389(4) 0.245(2) -0.189(3) 0.072(10) Uani 0.18(3) 1 d . U P B 2
Cl1' Cl 0.433(5) 0.209(4) -0.329(4) 0.079(17) Uani 0.18(3) 1 d . U P B 2
Cl2' Cl 0.190(5) 0.324(4) -0.094(4) 0.075(16) Uani 0.18(3) 1 d . U P B 2
Cl3' Cl 0.474(6) 0.105(4) -0.151(5) 0.094(15) Uani 0.18(3) 1 d . . P B 2
Cl4' Cl 0.472(6) 0.332(4) -0.180(5) 0.10(2) Uani 0.18(3) 1 d . U P B 2
Fe2 Fe 0.3672(3) 0.2385(2) -0.1743(2) 0.0125(11) Uani 0.82(3) 1 d . . P B 1
Cl1 Cl 0.4176(5) 0.1936(4) -0.3272(3) 0.0199(13) Uani 0.82(3) 1 d . . P B 1
Cl2 Cl 0.1637(5) 0.3178(3) -0.0879(3) 0.0165(12) Uani 0.82(3) 1 d . . P B 1
Cl3 Cl 0.4444(4) 0.0968(3) -0.1272(3) 0.0168(12) Uani 0.82(3) 1 d . U P B 1
Cl4 Cl 0.4449(5) 0.3360(3) -0.1627(3) 0.0236(13) Uani 0.82(3) 1 d . U P B 1
Cl9 Cl 0.5182(3) 0.0869(2) 0.4257(2) 0.0328(6) Uani 1 1 d . . . . .
Cl10 Cl 0.5521(3) 0.4013(2) 0.0574(2) 0.0393(7) Uani 1 1 d . . . . .
Cl11 Cl 0.4222(3) 0.4120(3) 0.2616(2) 0.0538(9) Uani 1 1 d . . . . .
Cl12 Cl 0.5948(4) 0.1353(3) 0.2361(2) 0.0540(9) Uani 1 1 d . . . . .
C1A C 0.5722(13) 0.0449(9) 0.3016(9) 0.041(3) Uani 1 1 d . . . . .
H1AA H 0.6513 -0.0204 0.2752 0.049 Uiso 1 1 calc R . . . .
H1AB H 0.5116 0.0320 0.2937 0.049 Uiso 1 1 calc R . . . .
C1B C 0.4230(11) 0.4781(9) 0.1685(9) 0.039(3) Uani 1 1 d . . . . .
H1BA H 0.3465 0.4982 0.1640 0.047 Uiso 1 1 calc R . . . .
H1BB H 0.4246 0.5413 0.1838 0.047 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.211(8) . ?
Fe1 N3 2.273(7) . ?
Fe1 N5 2.208(8) . ?
Fe1 N10 2.198(8) . ?
Fe1 N8 2.255(8) . ?
Fe1 N6 2.226(8) . ?
N1 N2 1.362(11) . ?
N1 C2 1.356(12) . ?
N2 C4 1.373(12) . ?
N2 C6 1.448(12) . ?
N3 C7 1.364(11) . ?
N3 C11 1.336(12) . ?
N4 N5 1.377(10) . ?
N4 C12 1.438(12) . ?
N4 C14 1.337(13) . ?
N5 C16 1.343(12) . ?
N10 N9 1.346(10) . ?
N10 C33 1.349(12) . ?
N9 C29 1.451(12) . ?
N9 C31 1.333(12) . ?
N8 C24 1.337(12) . ?
N8 C28 1.373(12) . ?
N7 N6 1.370(11) . ?
N7 C21 1.340(12) . ?
N7 C23 1.458(12) . ?
N6 C19 1.328(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.480(14) . ?
C2 C3 1.403(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(15) . ?
C4 C5 1.490(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.505(13) . ?
C7 C8 1.377(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(13) . ?
C11 C12 1.505(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.508(13) . ?
C14 C15 1.390(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(14) . ?
C16 C17 1.484(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C19 1.489(14) . ?
C19 C20 1.403(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(15) . ?
C21 C22 1.499(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.521(12) . ?
C24 C25 1.376(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.409(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(13) . ?
C28 C29 1.490(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C31 1.521(13) . ?
C31 C32 1.359(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(13) . ?
C33 C34 1.500(14) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Fe3 Cl5 2.216(8) . ?
Fe3 Cl6 2.196(6) . ?
Fe3 Cl7 2.182(9) . ?
Fe3 Cl8 2.195(6) . ?
Fe3' Cl5' 2.23(5) . ?
Fe3' Cl6' 2.17(5) . ?
Fe3' Cl7' 2.29(5) . ?
Fe3' Cl8' 2.25(5) . ?
Fe2' Cl1' 2.01(6) . ?
Fe2' Cl2' 2.18(5) . ?
Fe2' Cl3' 2.12(6) . ?
Fe2' Cl4' 2.11(6) . ?
Fe2 Cl1 2.207(5) . ?
Fe2 Cl2 2.206(5) . ?
Fe2 Cl3 2.197(5) . ?
Fe2 Cl4 2.208(6) . ?
Cl9 C1A 1.761(12) . ?
Cl10 C1B 1.750(12) . ?
Cl11 C1B 1.759(13) . ?
Cl12 C1A 1.753(12) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N3 84.9(3) . . ?
N1 Fe1 N8 96.3(3) . . ?
N1 Fe1 N6 87.9(3) . . ?
N5 Fe1 N1 169.2(3) . . ?
N5 Fe1 N3 84.3(3) . . ?
N5 Fe1 N8 94.5(3) . . ?
N5 Fe1 N6 94.0(3) . . ?
N10 Fe1 N1 91.9(3) . . ?
N10 Fe1 N3 96.0(3) . . ?
N10 Fe1 N5 88.3(3) . . ?
N10 Fe1 N8 85.6(3) . . ?
N10 Fe1 N6 169.3(3) . . ?
N8 Fe1 N3 178.0(3) . . ?
N6 Fe1 N3 94.6(3) . . ?
N6 Fe1 N8 83.8(3) . . ?
N2 N1 Fe1 118.2(6) . . ?
C2 N1 Fe1 133.1(6) . . ?
C2 N1 N2 105.9(7) . . ?
N1 N2 C4 111.1(8) . . ?
N1 N2 C6 120.8(7) . . ?
C4 N2 C6 127.9(8) . . ?
C7 N3 Fe1 120.8(6) . . ?
C11 N3 Fe1 121.5(6) . . ?
C11 N3 C7 117.5(8) . . ?
N5 N4 C12 120.4(8) . . ?
C14 N4 N5 112.1(8) . . ?
C14 N4 C12 127.5(8) . . ?
N4 N5 Fe1 118.5(6) . . ?
C16 N5 Fe1 135.5(6) . . ?
C16 N5 N4 104.9(8) . . ?
N9 N10 Fe1 118.9(6) . . ?
N9 N10 C33 106.2(8) . . ?
C33 N10 Fe1 133.9(6) . . ?
N10 N9 C29 120.8(8) . . ?
C31 N9 N10 110.4(8) . . ?
C31 N9 C29 128.8(8) . . ?
C24 N8 Fe1 122.5(6) . . ?
C24 N8 C28 117.3(8) . . ?
C28 N8 Fe1 119.7(6) . . ?
N6 N7 C23 119.7(7) . . ?
C21 N7 N6 112.6(8) . . ?
C21 N7 C23 127.3(8) . . ?
N7 N6 Fe1 118.5(5) . . ?
C19 N6 Fe1 134.2(6) . . ?
C19 N6 N7 105.0(7) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 123.1(9) . . ?
N1 C2 C3 109.6(9) . . ?
C3 C2 C1 127.0(9) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 C2 106.8(9) . . ?
C4 C3 H3 126.6 . . ?
N2 C4 C5 122.8(10) . . ?
C3 C4 N2 106.5(9) . . ?
C3 C4 C5 130.7(10) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
N2 C6 C7 112.9(8) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
N3 C7 C6 117.1(8) . . ?
N3 C7 C8 122.6(9) . . ?
C8 C7 C6 120.3(8) . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 118.9(9) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 118.0(9) . . ?
C10 C9 H9 121.0 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(10) . . ?
C11 C10 H10 119.8 . . ?
N3 C11 C10 122.5(9) . . ?
N3 C11 C12 116.3(8) . . ?
C10 C11 C12 121.2(9) . . ?
N4 C12 C11 112.4(7) . . ?
N4 C12 H12A 109.1 . . ?
N4 C12 H12B 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
N4 C14 C13 124.4(9) . . ?
N4 C14 C15 105.8(8) . . ?
C15 C14 C13 129.8(9) . . ?
C14 C15 H15 126.5 . . ?
C16 C15 C14 106.9(8) . . ?
C16 C15 H15 126.5 . . ?
N5 C16 C15 110.3(8) . . ?
N5 C16 C17 121.9(9) . . ?
C15 C16 C17 127.8(9) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
N6 C19 C18 123.0(9) . . ?
N6 C19 C20 110.1(9) . . ?
C20 C19 C18 126.8(9) . . ?
C19 C20 H20 126.7 . . ?
C21 C20 C19 106.7(9) . . ?
C21 C20 H20 126.7 . . ?
N7 C21 C20 105.6(9) . . ?
N7 C21 C22 123.2(9) . . ?
C20 C21 C22 131.2(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 H23A 109.1 . . ?
N7 C23 H23B 109.1 . . ?
N7 C23 C24 112.4(8) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
N8 C24 C23 116.4(8) . . ?
N8 C24 C25 124.1(9) . . ?
C25 C24 C23 119.5(8) . . ?
C24 C25 H25 120.9 . . ?
C24 C25 C26 118.2(9) . . ?
C26 C25 H25 120.9 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.0(9) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.0(10) . . ?
C28 C27 H27 120.5 . . ?
N8 C28 C27 122.4(9) . . ?
N8 C28 C29 117.0(8) . . ?
C27 C28 C29 120.6(9) . . ?
N9 C29 C28 111.7(8) . . ?
N9 C29 H29A 109.3 . . ?
N9 C29 H29B 109.3 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
N9 C31 C30 121.0(9) . . ?
N9 C31 C32 108.3(8) . . ?
C32 C31 C30 130.6(9) . . ?
C31 C32 H32 127.1 . . ?
C31 C32 C33 105.8(8) . . ?
C33 C32 H32 127.1 . . ?
N10 C33 C32 109.4(9) . . ?
N10 C33 C34 123.6(8) . . ?
C32 C33 C34 127.0(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cl6 Fe3 Cl5 107.6(3) . . ?
Cl7 Fe3 Cl5 113.5(3) . . ?
Cl7 Fe3 Cl6 109.3(4) . . ?
Cl7 Fe3 Cl8 109.9(3) . . ?
Cl8 Fe3 Cl5 108.4(3) . . ?
Cl8 Fe3 Cl6 108.0(3) . . ?
Cl5' Fe3' Cl7' 111(2) . . ?
Cl5' Fe3' Cl8' 111(2) . . ?
Cl6' Fe3' Cl5' 109(2) . . ?
Cl6' Fe3' Cl7' 109(2) . . ?
Cl6' Fe3' Cl8' 111(2) . . ?
Cl8' Fe3' Cl7' 107(2) . . ?
Cl1' Fe2' Cl2' 112(2) . . ?
Cl1' Fe2' Cl3' 107(2) . . ?
Cl1' Fe2' Cl4' 108(2) . . ?
Cl3' Fe2' Cl2' 110(2) . . ?
Cl4' Fe2' Cl2' 113(2) . . ?
Cl4' Fe2' Cl3' 107(2) . . ?
Cl1 Fe2 Cl4 109.4(3) . . ?
Cl2 Fe2 Cl1 108.3(2) . . ?
Cl2 Fe2 Cl4 112.2(2) . . ?
Cl3 Fe2 Cl1 107.2(2) . . ?
Cl3 Fe2 Cl2 108.7(2) . . ?
Cl3 Fe2 Cl4 110.9(2) . . ?
Cl9 C1A H1AA 109.3 . . ?
Cl9 C1A H1AB 109.3 . . ?
Cl12 C1A Cl9 111.7(6) . . ?
Cl12 C1A H1AA 109.3 . . ?
Cl12 C1A H1AB 109.3 . . ?
H1AA C1A H1AB 107.9 . . ?
Cl10 C1B Cl11 110.7(7) . . ?
Cl10 C1B H1BA 109.5 . . ?
Cl10 C1B H1BB 109.5 . . ?
Cl11 C1B H1BA 109.5 . . ?
Cl11 C1B H1BB 109.5 . . ?
H1BA C1B H1BB 108.1 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 N2 C4 163.4(7) . . . . ?
Fe1 N1 N2 C6 -19.8(11) . . . . ?
Fe1 N1 C2 C1 23.8(16) . . . . ?
Fe1 N1 C2 C3 -161.0(8) . . . . ?
Fe1 N3 C7 C6 -4.4(11) . . . . ?
Fe1 N3 C7 C8 176.3(7) . . . . ?
Fe1 N3 C11 C10 -173.8(7) . . . . ?
Fe1 N3 C11 C12 4.7(10) . . . . ?
Fe1 N5 C16 C15 -167.6(7) . . . . ?
Fe1 N5 C16 C17 14.1(14) . . . . ?
Fe1 N10 N9 C29 -11.5(10) . . . . ?
Fe1 N10 N9 C31 170.2(6) . . . . ?
Fe1 N10 C33 C32 -169.0(7) . . . . ?
Fe1 N10 C33 C34 11.9(15) . . . . ?
Fe1 N8 C24 C23 -7.6(11) . . . . ?
Fe1 N8 C24 C25 172.1(7) . . . . ?
Fe1 N8 C28 C27 -172.3(7) . . . . ?
Fe1 N8 C28 C29 8.2(10) . . . . ?
Fe1 N6 C19 C18 21.1(15) . . . . ?
Fe1 N6 C19 C20 -162.6(7) . . . . ?
N1 N2 C4 C3 1.1(12) . . . . ?
N1 N2 C4 C5 -179.3(12) . . . . ?
N1 N2 C6 C7 73.9(11) . . . . ?
N1 C2 C3 C4 1.9(13) . . . . ?
N2 N1 C2 C1 -176.4(10) . . . . ?
N2 N1 C2 C3 -1.2(12) . . . . ?
N2 C6 C7 N3 -56.8(11) . . . . ?
N2 C6 C7 C8 122.5(10) . . . . ?
N3 C7 C8 C9 -2.9(15) . . . . ?
N3 C11 C12 N4 -64.7(11) . . . . ?
N4 N5 C16 C15 -0.4(10) . . . . ?
N4 N5 C16 C17 -178.7(8) . . . . ?
N4 C14 C15 C16 0.6(10) . . . . ?
N5 N4 C12 C11 70.2(11) . . . . ?
N5 N4 C14 C13 177.8(8) . . . . ?
N5 N4 C14 C15 -0.8(10) . . . . ?
N10 N9 C29 C28 70.2(10) . . . . ?
N10 N9 C31 C30 176.9(8) . . . . ?
N10 N9 C31 C32 1.0(10) . . . . ?
N9 N10 C33 C32 -0.9(10) . . . . ?
N9 N10 C33 C34 180.0(9) . . . . ?
N9 C31 C32 C33 -1.5(11) . . . . ?
N8 C24 C25 C26 -0.8(15) . . . . ?
N8 C28 C29 N9 -66.3(10) . . . . ?
N7 N6 C19 C18 -177.2(9) . . . . ?
N7 N6 C19 C20 -0.9(11) . . . . ?
N7 C23 C24 N8 -55.6(11) . . . . ?
N7 C23 C24 C25 124.6(9) . . . . ?
N6 N7 C21 C20 -0.7(12) . . . . ?
N6 N7 C21 C22 178.5(10) . . . . ?
N6 N7 C23 C24 73.9(10) . . . . ?
N6 C19 C20 C21 0.5(13) . . . . ?
C1 C2 C3 C4 176.8(11) . . . . ?
C2 N1 N2 C4 0.0(11) . . . . ?
C2 N1 N2 C6 176.8(9) . . . . ?
C2 C3 C4 N2 -1.8(13) . . . . ?
C2 C3 C4 C5 178.7(14) . . . . ?
C4 N2 C6 C7 -109.9(11) . . . . ?
C6 N2 C4 C3 -175.3(10) . . . . ?
C6 N2 C4 C5 4.2(18) . . . . ?
C6 C7 C8 C9 177.8(9) . . . . ?
C7 N3 C11 C10 1.4(13) . . . . ?
C7 N3 C11 C12 179.9(8) . . . . ?
C7 C8 C9 C10 2.2(16) . . . . ?
C8 C9 C10 C11 0.2(16) . . . . ?
C9 C10 C11 N3 -2.0(15) . . . . ?
C9 C10 C11 C12 179.5(9) . . . . ?
C10 C11 C12 N4 113.8(10) . . . . ?
C11 N3 C7 C6 -179.6(8) . . . . ?
C11 N3 C7 C8 1.1(13) . . . . ?
C12 N4 N5 Fe1 -11.2(10) . . . . ?
C12 N4 N5 C16 179.0(8) . . . . ?
C12 N4 C14 C13 -0.2(15) . . . . ?
C12 N4 C14 C15 -178.8(9) . . . . ?
C13 C14 C15 C16 -178.0(9) . . . . ?
C14 N4 N5 Fe1 170.6(6) . . . . ?
C14 N4 N5 C16 0.8(10) . . . . ?
C14 N4 C12 C11 -111.9(10) . . . . ?
C14 C15 C16 N5 -0.1(11) . . . . ?
C14 C15 C16 C17 178.1(9) . . . . ?
C18 C19 C20 C21 176.6(11) . . . . ?
C19 C20 C21 N7 0.2(12) . . . . ?
C19 C20 C21 C22 -179.0(11) . . . . ?
C21 N7 N6 Fe1 166.2(7) . . . . ?
C21 N7 N6 C19 1.0(11) . . . . ?
C21 N7 C23 C24 -113.5(10) . . . . ?
C23 N7 N6 Fe1 -20.2(10) . . . . ?
C23 N7 N6 C19 174.6(8) . . . . ?
C23 N7 C21 C20 -173.7(10) . . . . ?
C23 N7 C21 C22 5.5(16) . . . . ?
C23 C24 C25 C26 179.0(9) . . . . ?
C24 N8 C28 C27 0.0(13) . . . . ?
C24 N8 C28 C29 -179.5(8) . . . . ?
C24 C25 C26 C27 1.4(15) . . . . ?
C25 C26 C27 C28 -1.3(15) . . . . ?
C26 C27 C28 N8 0.6(14) . . . . ?
C26 C27 C28 C29 -179.9(9) . . . . ?
C27 C28 C29 N9 114.2(10) . . . . ?
C28 N8 C24 C23 -179.7(8) . . . . ?
C28 N8 C24 C25 0.1(13) . . . . ?
C29 N9 C31 C30 -1.3(14) . . . . ?
C29 N9 C31 C32 -177.2(9) . . . . ?
C30 C31 C32 C33 -176.8(10) . . . . ?
C31 N9 C29 C28 -111.7(10) . . . . ?
C31 C32 C33 N10 1.5(11) . . . . ?
C31 C32 C33 C34 -179.4(9) . . . . ?
C33 N10 N9 C29 178.3(8) . . . . ?
C33 N10 N9 C31 -0.1(10) . . . . ?


#===END
