# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_test1_sqr
_database_code_depnum_ccdc_archive 'CCDC 1477114'
_audit_update_record             
;
2016-04-28 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H60 Cl2 Fe N18 O26'
_chemical_formula_weight         1792.19

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.820(3)
_cell_length_b                   16.500(3)
_cell_length_c                   18.544(4)
_cell_angle_alpha                111.009(6)
_cell_angle_beta                 91.666(6)
_cell_angle_gamma                95.996(5)
_cell_volume                     4198.9(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5102
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      19.53

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            'DEEP RED'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1844
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8514
_exptl_absorpt_correction_T_max  0.9069
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44449
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         23.63
_reflns_number_total             12474
_reflns_number_gt                7331
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY V3.6'
_computing_publication_material  'ORTEP 3V2'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.7642P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12474
_refine_ls_number_parameters     1126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1825
_refine_ls_wR_factor_gt          0.1600
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

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
Fe1 Fe 0.76441(3) 0.74052(4) 0.74567(3) 0.04130(19) Uani 1 1 d . . .
Cl2 Cl 0.66879(9) 0.91332(10) 0.52465(8) 0.0792(4) Uani 1 1 d . . .
N2 N 0.8204(2) 0.8597(2) 0.76350(18) 0.0445(9) Uani 1 1 d . . .
N6 N 0.72683(19) 0.7739(2) 0.85169(18) 0.0390(8) Uani 1 1 d . . .
N7 N 0.9016(3) 0.8570(3) 0.5191(2) 0.0709(12) Uani 1 1 d . . .
H7 H 0.8648 0.8953 0.5239 0.085 Uiso 1 1 calc R . .
N5 N 0.6393(2) 0.7610(2) 0.72640(18) 0.0412(8) Uani 1 1 d . . .
O4 O 0.9228(3) 0.9302(3) 1.0600(2) 0.0953(12) Uani 1 1 d . . .
N4 N 0.7199(2) 0.6162(2) 0.71986(19) 0.0430(8) Uani 1 1 d . . .
N1 N 0.8904(2) 0.7272(2) 0.77289(18) 0.0433(8) Uani 1 1 d . . .
N10 N 0.6776(2) 1.0537(2) 0.7389(2) 0.0572(10) Uani 1 1 d . . .
H10 H 0.6496 1.0261 0.6941 0.069 Uiso 1 1 calc R . .
C9 C 0.8239(3) 1.0040(3) 0.7600(2) 0.0482(11) Uani 1 1 d . . .
C18 C 0.7024(3) 0.4754(3) 0.6195(3) 0.0592(13) Uani 1 1 d . . .
H18 H 0.7099 0.4406 0.5686 0.071 Uiso 1 1 calc R . .
C19 C 0.6640(3) 0.4388(3) 0.6693(3) 0.0622(13) Uani 1 1 d . . .
H19 H 0.6450 0.3790 0.6521 0.075 Uiso 1 1 calc R . .
C37 C 0.5088(3) 0.6303(4) 0.4715(3) 0.0694(14) Uani 1 1 d . . .
N12 N 0.9004(3) 0.7895(3) 1.0387(2) 0.0672(11) Uani 1 1 d . . .
H12 H 0.9226 0.7407 1.0271 0.081 Uiso 1 1 calc R . .
C45 C 0.4793(3) 1.0149(3) 0.7201(3) 0.0684(14) Uani 1 1 d . . .
H45 H 0.5052 1.0188 0.6762 0.082 Uiso 1 1 calc R . .
N8 N 0.6079(3) 0.5103(3) 0.8771(2) 0.0640(11) Uani 1 1 d . . .
H8 H 0.6558 0.5221 0.9080 0.077 Uiso 1 1 calc R . .
N20 N 0.9762(3) 0.4915(3) 0.7690(3) 0.0711(12) Uani 1 1 d . . .
H20 H 0.9408 0.4762 0.7990 0.085 Uiso 1 1 calc R . .
Cl3 Cl 0.86522(12) 0.54452(13) 0.95507(10) 0.1039(5) Uani 1 1 d . . .
N3 N 0.7895(2) 0.6965(2) 0.63541(19) 0.0449(9) Uani 1 1 d . . .
C26 C 0.5884(2) 0.7779(3) 0.7882(2) 0.0423(10) Uani 1 1 d . . .
C5 C 0.9509(3) 0.7986(3) 0.7854(2) 0.0476(11) Uani 1 1 d . . .
C17 C 0.7292(2) 0.5632(3) 0.6457(2) 0.0467(11) Uani 1 1 d . . .
C31 C 0.7776(3) 0.7783(3) 0.9135(2) 0.0498(11) Uani 1 1 d . . .
H31 H 0.8387 0.7712 0.9080 0.060 Uiso 1 1 calc R . .
C23 C 0.5992(3) 0.7553(3) 0.6586(2) 0.0491(11) Uani 1 1 d . . .
H23 H 0.6347 0.7454 0.6165 0.059 Uiso 1 1 calc R . .
C27 C 0.6384(3) 0.7855(3) 0.8598(2) 0.0436(10) Uani 1 1 d . . .
C30 C 0.7448(3) 0.7927(3) 0.9858(2) 0.0493(11) Uani 1 1 d . . .
C6 C 0.9122(3) 0.8739(3) 0.7788(2) 0.0456(11) Uani 1 1 d . . .
C10 C 0.7795(3) 0.9243(3) 0.7548(2) 0.0495(11) Uani 1 1 d . . .
H10A H 0.7167 0.9149 0.7445 0.059 Uiso 1 1 calc R . .
C20 C 0.6826(3) 0.5780(3) 0.7669(2) 0.0483(11) Uani 1 1 d . . .
H20A H 0.6761 0.6133 0.8179 0.058 Uiso 1 1 calc R . .
C12 C 0.8235(3) 0.7444(3) 0.5944(2) 0.0509(11) Uani 1 1 d . . .
H12A H 0.8376 0.8045 0.6199 0.061 Uiso 1 1 calc R . .
C25 C 0.4965(3) 0.7853(3) 0.7809(3) 0.0568(12) Uani 1 1 d . . .
H25 H 0.4620 0.7957 0.8237 0.068 Uiso 1 1 calc R . .
C24 C 0.5086(3) 0.7630(3) 0.6476(2) 0.0497(11) Uani 1 1 d . . .
C16 C 0.7685(3) 0.6104(3) 0.5976(2) 0.0496(11) Uani 1 1 d . . .
C1 C 0.9202(3) 0.6561(3) 0.7781(2) 0.0535(12) Uani 1 1 d . . .
H1 H 0.8780 0.6071 0.7696 0.064 Uiso 1 1 calc R . .
C21 C 0.6539(3) 0.4908(3) 0.7445(3) 0.0533(11) Uani 1 1 d . . .
C7 C 0.9615(3) 0.9518(3) 0.7852(3) 0.0562(12) Uani 1 1 d . . .
H7A H 1.0243 0.9601 0.7954 0.067 Uiso 1 1 calc R . .
C29 C 0.6542(3) 0.8035(3) 0.9929(3) 0.0598(13) Uani 1 1 d . . .
H29 H 0.6290 0.8124 1.0401 0.072 Uiso 1 1 calc R . .
C15 C 0.7829(3) 0.5711(3) 0.5198(3) 0.0647(13) Uani 1 1 d . . .
H15 H 0.7685 0.5109 0.4947 0.078 Uiso 1 1 calc R . .
C13 C 0.8386(3) 0.7091(3) 0.5168(3) 0.0572(12) Uani 1 1 d . . .
C28 C 0.6014(3) 0.8011(3) 0.9304(3) 0.0565(12) Uani 1 1 d . . .
H28 H 0.5405 0.8099 0.9354 0.068 Uiso 1 1 calc R . .
C2 C 1.0103(3) 0.6505(3) 0.7955(3) 0.0575(12) Uani 1 1 d . . .
C3 C 1.0717(3) 0.7236(4) 0.8065(3) 0.0679(14) Uani 1 1 d . . .
H3 H 1.1333 0.7222 0.8160 0.081 Uiso 1 1 calc R . .
C8 C 0.9176(3) 1.0168(3) 0.7765(3) 0.0593(13) Uani 1 1 d . . .
H8A H 0.9506 1.0700 0.7817 0.071 Uiso 1 1 calc R . .
C4 C 1.0424(3) 0.7971(4) 0.8033(3) 0.0680(14) Uani 1 1 d . . .
H4 H 1.0836 0.8471 0.8132 0.082 Uiso 1 1 calc R . .
C32 C 0.8043(3) 0.7926(4) 1.0535(3) 0.0683(14) Uani 1 1 d . . .
H32A H 0.7985 0.8448 1.0980 0.082 Uiso 1 1 calc R . .
H32B H 0.7824 0.7424 1.0666 0.082 Uiso 1 1 calc R . .
C22 C 0.6104(4) 0.4509(3) 0.7984(3) 0.0721(14) Uani 1 1 d . . .
H22A H 0.5485 0.4263 0.7779 0.087 Uiso 1 1 calc R . .
H22B H 0.6431 0.4032 0.7988 0.087 Uiso 1 1 calc R . .
C14 C 0.8180(3) 0.6208(4) 0.4807(3) 0.0682(14) Uani 1 1 d . . .
H14 H 0.8283 0.5945 0.4286 0.082 Uiso 1 1 calc R . .
C33 C 0.4569(3) 0.7771(3) 0.7107(3) 0.0582(12) Uani 1 1 d . . .
H33 H 0.3950 0.7811 0.7055 0.070 Uiso 1 1 calc R . .
C34 C 0.8724(4) 0.7664(4) 0.4729(3) 0.0719(15) Uani 1 1 d . . .
H34A H 0.9230 0.7419 0.4442 0.086 Uiso 1 1 calc R . .
H34B H 0.8242 0.7641 0.4355 0.086 Uiso 1 1 calc R . .
C35 C 0.7758(3) 1.0730(3) 0.7454(3) 0.0614(13) Uani 1 1 d . . .
H35A H 0.7934 1.1285 0.7874 0.074 Uiso 1 1 calc R . .
H35B H 0.7953 1.0791 0.6979 0.074 Uiso 1 1 calc R . .
C36 C 0.4687(3) 0.7606(4) 0.5707(3) 0.0738(15) Uani 1 1 d . . .
H36A H 0.4073 0.7304 0.5613 0.089 Uiso 1 1 calc R . .
H36B H 0.4651 0.8200 0.5738 0.089 Uiso 1 1 calc R . .
N9 N 0.5209(3) 0.7176(3) 0.5058(2) 0.0714(12) Uani 1 1 d . . .
H9 H 0.5597 0.7482 0.4893 0.086 Uiso 1 1 calc R . .
O1 O 0.4541(3) 0.5849(3) 0.4927(2) 0.0970(13) Uani 1 1 d . . .
C38 C 0.5650(3) 0.5900(4) 0.4041(3) 0.0648(13) Uani 1 1 d . . .
C39 C 0.5699(4) 0.5023(4) 0.3811(4) 0.0879(17) Uani 1 1 d . . .
H39 H 0.5394 0.4706 0.4075 0.106 Uiso 1 1 calc R . .
C41 C 0.6619(3) 0.5076(5) 0.2810(3) 0.0758(15) Uani 1 1 d . . .
C40 C 0.6186(4) 0.4600(4) 0.3201(4) 0.0954(19) Uani 1 1 d . . .
H40 H 0.6223 0.4004 0.3055 0.115 Uiso 1 1 calc R . .
C42 C 0.6580(4) 0.5953(4) 0.3028(3) 0.0774(16) Uani 1 1 d . . .
H42 H 0.6880 0.6271 0.2762 0.093 Uiso 1 1 calc R . .
C43 C 0.6302(3) 1.0781(3) 0.8013(3) 0.0614(13) Uani 1 1 d . . .
O2 O 0.6654(2) 1.1242(3) 0.8646(2) 0.1006(14) Uani 1 1 d . . .
C44 C 0.5307(3) 1.0446(3) 0.7899(3) 0.0583(12) Uani 1 1 d . . .
C46 C 0.3898(3) 0.9797(4) 0.7151(4) 0.0765(15) Uani 1 1 d . . .
H46 H 0.3555 0.9580 0.6678 0.092 Uiso 1 1 calc R . .
C47 C 0.3526(3) 0.9772(4) 0.7805(4) 0.0759(16) Uani 1 1 d . . .
C48 C 0.4898(4) 1.0409(4) 0.8551(3) 0.0846(17) Uani 1 1 d . . .
H48 H 0.5233 1.0611 0.9026 0.102 Uiso 1 1 calc R . .
N11 N 0.2584(4) 0.9404(4) 0.7749(5) 0.119(2) Uani 1 1 d . . .
O3 O 0.2201(4) 0.8979(6) 0.7142(5) 0.192(3) Uani 1 1 d . . .
C49 C 0.9535(4) 0.8604(5) 1.0427(3) 0.0720(15) Uani 1 1 d . . .
C50 C 1.0501(3) 0.8537(4) 1.0242(3) 0.0727(15) Uani 1 1 d . . .
C79 C 0.9694(4) 0.4434(4) 0.6941(4) 0.0804(16) Uani 1 1 d . . .
O26 O 1.0195(3) 0.4626(3) 0.6491(3) 0.1245(17) Uani 1 1 d . . .
C70 C 0.8969(4) 0.3660(4) 0.6638(3) 0.0731(15) Uani 1 1 d . . .
C58 C 1.0985(4) 0.9262(5) 1.0184(4) 0.0973(19) Uani 1 1 d . . .
H58 H 1.0701 0.9759 1.0255 0.117 Uiso 1 1 calc R . .
C56 C 1.2285(4) 0.8504(6) 0.9889(4) 0.097(2) Uani 1 1 d . . .
C55 C 1.1831(4) 0.7786(5) 0.9940(4) 0.099(2) Uani 1 1 d . . .
H55 H 1.2114 0.7286 0.9860 0.119 Uiso 1 1 calc R . .
C57 C 1.1895(4) 0.9265(6) 1.0021(4) 0.112(2) Uani 1 1 d . . .
H57 H 1.2231 0.9765 1.0001 0.135 Uiso 1 1 calc R . .
C54 C 1.0923(4) 0.7802(5) 1.0115(4) 0.0929(19) Uani 1 1 d . . .
H54 H 1.0597 0.7304 1.0146 0.112 Uiso 1 1 calc R . .
C53 C 0.4003(4) 1.0077(4) 0.8499(4) 0.0924(19) Uani 1 1 d . . .
H53 H 0.3726 1.0062 0.8938 0.111 Uiso 1 1 calc R . .
C74 C 0.7747(4) 0.2660(4) 0.6769(4) 0.0846(17) Uani 1 1 d . . .
H74 H 0.7383 0.2446 0.7077 0.102 Uiso 1 1 calc R . .
C75 C 0.8434(4) 0.3344(4) 0.7103(3) 0.0779(15) Uani 1 1 d . . .
H75 H 0.8536 0.3591 0.7639 0.093 Uiso 1 1 calc R . .
C71 C 0.8831(5) 0.3256(5) 0.5850(4) 0.101(2) Uani 1 1 d . . .
H71 H 0.9208 0.3442 0.5533 0.122 Uiso 1 1 calc R . .
C73 C 0.7610(4) 0.2304(4) 0.5979(4) 0.0851(17) Uani 1 1 d . . .
C72 C 0.8140(5) 0.2580(5) 0.5519(4) 0.100(2) Uani 1 1 d . . .
H72 H 0.8044 0.2319 0.4983 0.120 Uiso 1 1 calc R . .
N14 N 0.7127(4) 0.4625(5) 0.2137(3) 0.0952(17) Uani 1 1 d . . .
O7 O 0.7166(4) 0.3850(5) 0.1971(3) 0.140(2) Uani 1 1 d . . .
O6 O 0.7486(3) 0.5038(4) 0.1794(3) 0.1313(19) Uani 1 1 d . . .
C64 C 0.6093(4) 0.6357(4) 0.3643(3) 0.0735(15) Uani 1 1 d . . .
H64 H 0.6062 0.6954 0.3793 0.088 Uiso 1 1 calc R . .
C65 C 0.5347(4) 0.5470(4) 0.9034(3) 0.0701(14) Uani 1 1 d . . .
O8 O 0.4660(3) 0.5345(3) 0.8610(3) 0.1219(17) Uani 1 1 d . . .
C68 C 0.5364(3) 0.6021(3) 0.9875(3) 0.0615(13) Uani 1 1 d . . .
C67 C 0.6065(4) 0.6065(4) 1.0404(3) 0.0785(15) Uani 1 1 d . . .
H67 H 0.6544 0.5737 1.0241 0.094 Uiso 1 1 calc R . .
C69 C 0.4650(4) 0.6485(4) 1.0119(4) 0.0861(17) Uani 1 1 d . . .
H69 H 0.4180 0.6458 0.9764 0.103 Uiso 1 1 calc R . .
C66 C 0.6053(5) 0.6588(4) 1.1163(3) 0.0892(18) Uani 1 1 d . . .
H66 H 0.6533 0.6640 1.1517 0.107 Uiso 1 1 calc R . .
N15 N 1.3259(4) 0.8540(8) 0.9712(5) 0.130(3) Uani 1 1 d . . .
O13 O 1.3576(4) 0.7862(6) 0.9554(4) 0.154(3) Uani 1 1 d . . .
O14 O 1.3689(4) 0.9231(7) 0.9797(5) 0.209(4) Uani 1 1 d . . .
O15 O 0.2229(5) 0.9442(7) 0.8270(5) 0.287(7) Uani 1 1 d . . .
O22 O 0.7528(2) 0.9717(3) 0.5405(2) 0.0924(12) Uani 1 1 d . . .
O24 O 0.6824(3) 0.8212(2) 0.4948(2) 0.0931(12) Uani 1 1 d . . .
O23 O 0.6130(3) 0.9324(3) 0.5896(2) 0.1130(15) Uani 1 1 d . . .
O25 O 0.6038(4) 0.9277(4) 0.4493(4) 0.174(2) Uani 1 1 d . . .
C76 C 0.5325(6) 0.7032(4) 1.1390(4) 0.0858(18) Uani 1 1 d . . .
N19 N 0.5310(7) 0.7564(4) 1.2227(4) 0.117(2) Uani 1 1 d . . .
C77 C 0.4624(5) 0.6998(4) 1.0896(4) 0.0911(19) Uani 1 1 d . . .
H77 H 0.4135 0.7310 1.1071 0.109 Uiso 1 1 calc R . .
O28 O 0.9452(3) 0.6088(3) 0.9689(3) 0.1269(17) Uani 1 1 d . . .
O31 O 0.7857(3) 0.5830(4) 0.9544(4) 0.152(2) Uani 1 1 d . . .
O29 O 0.8759(4) 0.4696(4) 0.8907(3) 0.172(3) Uani 1 1 d . . .
O30 O 0.8643(6) 0.5138(8) 1.0379(6) 0.277(5) Uani 1 1 d . . .
C78 C 1.0414(3) 0.5691(4) 0.8020(3) 0.0750(15) Uani 1 1 d . . .
H78A H 1.0975 0.5585 0.7764 0.090 Uiso 1 1 calc R . .
H78B H 1.0548 0.5793 0.8563 0.090 Uiso 1 1 calc R . .
N21 N 0.6834(5) 0.1642(4) 0.5619(5) 0.115(2) Uani 1 1 d . . .
O32 O 0.6734(5) 0.1337(4) 0.4912(4) 0.155(2) Uani 1 1 d . . .
O33 O 0.4582(6) 0.7748(4) 1.2459(3) 0.162(3) Uani 1 1 d . . .
O34 O 0.6033(6) 0.7809(5) 1.2609(4) 0.182(3) Uani 1 1 d . . .
O35 O 0.6363(4) 0.1397(4) 0.6042(4) 0.153(2) Uani 1 1 d . . .
O36 O 1.0360(3) 0.8286(3) 0.5538(3) 0.1152(16) Uani 1 1 d . . .
C83 C 0.9944(4) 1.1310(4) 0.6449(3) 0.0749(15) Uani 1 1 d . . .
H83 H 0.9588 1.1752 0.6481 0.090 Uiso 1 1 calc R . .
C84 C 1.0781(4) 1.1508(5) 0.6828(4) 0.0835(17) Uani 1 1 d . . .
C82 C 0.9622(3) 1.0449(4) 0.6015(3) 0.0697(14) Uani 1 1 d . . .
H82 H 0.9050 1.0314 0.5752 0.084 Uiso 1 1 calc R . .
C86 C 1.1318(4) 1.0868(5) 0.6787(4) 0.102(2) Uani 1 1 d . . .
H86 H 1.1889 1.1012 0.7053 0.122 Uiso 1 1 calc R . .
C85 C 1.1007(4) 1.0012(5) 0.6350(4) 0.0922(18) Uani 1 1 d . . .
H85 H 1.1378 0.9578 0.6309 0.111 Uiso 1 1 calc R . .
C81 C 1.0147(3) 0.9786(4) 0.5970(3) 0.0693(14) Uani 1 1 d . . .
C80 C 0.9859(4) 0.8824(5) 0.5549(3) 0.0769(16) Uani 1 1 d . . .
N22 N 1.1124(4) 1.2428(4) 0.7307(4) 0.1042(17) Uani 1 1 d . . .
O38 O 1.0714(5) 1.2991(4) 0.7272(4) 0.178(3) Uani 1 1 d . . .
O37 O 1.1806(4) 1.2570(4) 0.7699(4) 0.170(3) 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
Fe1 N6 1.957(3) . ?
Fe1 N2 1.959(4) . ?
Fe1 N4 1.966(3) . ?
Fe1 N5 1.964(3) . ?
Fe1 N1 1.974(3) . ?
Fe1 N3 1.970(3) . ?
Cl2 O23 1.440(4) . ?
Cl2 O22 1.446(3) . ?
Cl2 O24 1.458(4) . ?
Cl2 O25 1.773(6) . ?
N2 C10 1.336(5) . ?
N2 C6 1.361(5) . ?
N6 C31 1.329(5) . ?
N6 C27 1.348(5) . ?
N7 C80 1.349(6) . ?
N7 C34 1.442(6) . ?
N5 C23 1.342(5) . ?
N5 C26 1.351(5) . ?
O4 C49 1.220(6) . ?
N4 C20 1.347(5) . ?
N4 C17 1.359(5) . ?
N1 C1 1.330(5) . ?
N1 C5 1.349(5) . ?
N10 C43 1.329(6) . ?
N10 C35 1.448(5) . ?
C9 C10 1.377(6) . ?
C9 C8 1.391(6) . ?
C9 C35 1.502(6) . ?
C18 C17 1.363(6) . ?
C18 C19 1.379(6) . ?
C19 C21 1.372(6) . ?
C37 O1 1.214(6) . ?
C37 N9 1.340(7) . ?
C37 C38 1.509(7) . ?
N12 C49 1.317(7) . ?
N12 C32 1.460(6) . ?
C45 C44 1.381(7) . ?
C45 C46 1.378(6) . ?
N8 C65 1.318(6) . ?
N8 C22 1.440(6) . ?
N20 C79 1.324(7) . ?
N20 C78 1.446(6) . ?
Cl3 O31 1.397(5) . ?
Cl3 O29 1.403(5) . ?
Cl3 O28 1.456(4) . ?
Cl3 O30 1.782(7) . ?
N3 C16 1.337(5) . ?
N3 C12 1.351(5) . ?
C26 C25 1.386(5) . ?
C26 C27 1.460(6) . ?
C5 C4 1.391(6) . ?
C5 C6 1.463(6) . ?
C17 C16 1.475(6) . ?
C31 C30 1.386(6) . ?
C23 C24 1.378(6) . ?
C27 C28 1.383(5) . ?
C30 C29 1.378(6) . ?
C30 C32 1.514(6) . ?
C6 C7 1.374(6) . ?
C20 C21 1.362(6) . ?
C12 C13 1.381(6) . ?
C25 C33 1.368(6) . ?
C24 C33 1.381(6) . ?
C24 C36 1.512(6) . ?
C16 C15 1.388(6) . ?
C1 C2 1.384(6) . ?
C21 C22 1.506(6) . ?
C7 C8 1.366(6) . ?
C29 C28 1.365(6) . ?
C15 C14 1.352(7) . ?
C13 C14 1.364(7) . ?
C13 C34 1.511(7) . ?
C2 C3 1.381(7) . ?
C2 C78 1.509(7) . ?
C3 C4 1.350(7) . ?
C36 N9 1.451(6) . ?
C38 C39 1.365(7) . ?
C38 C64 1.366(7) . ?
C39 C40 1.370(8) . ?
C41 C40 1.371(8) . ?
C41 C42 1.365(8) . ?
C41 N14 1.477(8) . ?
C42 C64 1.368(7) . ?
C43 O2 1.213(5) . ?
C43 C44 1.501(6) . ?
C44 C48 1.387(7) . ?
C46 C47 1.358(7) . ?
C47 C53 1.349(8) . ?
C47 N11 1.449(7) . ?
C48 C53 1.368(7) . ?
N11 O15 1.098(8) . ?
N11 O3 1.181(8) . ?
C49 C50 1.487(7) . ?
C50 C54 1.371(8) . ?
C50 C58 1.368(8) . ?
C79 O26 1.234(6) . ?
C79 C70 1.505(8) . ?
C70 C71 1.371(8) . ?
C70 C75 1.385(7) . ?
C58 C57 1.391(8) . ?
C56 C55 1.335(9) . ?
C56 C57 1.382(10) . ?
C56 N15 1.489(9) . ?
C55 C54 1.395(8) . ?
C74 C75 1.384(8) . ?
C74 C73 1.368(8) . ?
C71 C72 1.379(9) . ?
C73 C72 1.339(9) . ?
C73 N21 1.461(9) . ?
N14 O6 1.187(7) . ?
N14 O7 1.211(7) . ?
C65 O8 1.221(6) . ?
C65 C68 1.495(7) . ?
C68 C69 1.362(7) . ?
C68 C67 1.386(7) . ?
C67 C66 1.364(7) . ?
C69 C77 1.390(8) . ?
C66 C76 1.360(8) . ?
N15 O14 1.202(10) . ?
N15 O13 1.200(9) . ?
C76 C77 1.349(9) . ?
C76 N19 1.486(8) . ?
N19 O34 1.213(9) . ?
N19 O33 1.202(8) . ?
N21 O35 1.210(8) . ?
N21 O32 1.223(8) . ?
O36 C80 1.210(7) . ?
C83 C84 1.357(7) . ?
C83 C82 1.381(7) . ?
C84 C86 1.369(8) . ?
C84 N22 1.481(8) . ?
C82 C81 1.388(7) . ?
C86 C85 1.374(8) . ?
C85 C81 1.386(7) . ?
C81 C80 1.504(8) . ?
N22 O38 1.181(7) . ?
N22 O37 1.180(6) . ?

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
N6 Fe1 N2 92.31(13) . . ?
N6 Fe1 N4 93.22(13) . . ?
N2 Fe1 N4 173.24(13) . . ?
N6 Fe1 N5 81.38(13) . . ?
N2 Fe1 N5 96.01(14) . . ?
N4 Fe1 N5 88.66(13) . . ?
N6 Fe1 N1 94.93(13) . . ?
N2 Fe1 N1 81.71(15) . . ?
N4 Fe1 N1 93.94(14) . . ?
N5 Fe1 N1 175.62(13) . . ?
N6 Fe1 N3 173.26(13) . . ?
N2 Fe1 N3 93.50(14) . . ?
N4 Fe1 N3 81.23(14) . . ?
N5 Fe1 N3 94.60(13) . . ?
N1 Fe1 N3 89.28(13) . . ?
O23 Cl2 O22 113.1(2) . . ?
O23 Cl2 O24 111.0(3) . . ?
O22 Cl2 O24 113.1(2) . . ?
O23 Cl2 O25 106.0(3) . . ?
O22 Cl2 O25 108.2(3) . . ?
O24 Cl2 O25 104.8(3) . . ?
C10 N2 C6 117.5(4) . . ?
C10 N2 Fe1 126.9(3) . . ?
C6 N2 Fe1 115.2(3) . . ?
C31 N6 C27 118.2(3) . . ?
C31 N6 Fe1 126.2(3) . . ?
C27 N6 Fe1 115.4(3) . . ?
C80 N7 C34 120.9(5) . . ?
C23 N5 C26 118.0(3) . . ?
C23 N5 Fe1 127.1(3) . . ?
C26 N5 Fe1 114.8(3) . . ?
C20 N4 C17 116.9(4) . . ?
C20 N4 Fe1 127.7(3) . . ?
C17 N4 Fe1 115.4(3) . . ?
C1 N1 C5 118.5(4) . . ?
C1 N1 Fe1 127.0(3) . . ?
C5 N1 Fe1 114.5(3) . . ?
C43 N10 C35 120.9(4) . . ?
C10 C9 C8 116.5(4) . . ?
C10 C9 C35 122.6(4) . . ?
C8 C9 C35 120.8(4) . . ?
C17 C18 C19 119.3(4) . . ?
C21 C19 C18 119.8(4) . . ?
O1 C37 N9 121.8(5) . . ?
O1 C37 C38 120.9(6) . . ?
N9 C37 C38 117.3(5) . . ?
C49 N12 C32 121.1(5) . . ?
C44 C45 C46 120.4(5) . . ?
C65 N8 C22 122.4(5) . . ?
C79 N20 C78 122.1(5) . . ?
O31 Cl3 O29 117.1(4) . . ?
O31 Cl3 O28 110.7(3) . . ?
O29 Cl3 O28 109.6(3) . . ?
O31 Cl3 O30 106.0(4) . . ?
O29 Cl3 O30 107.3(5) . . ?
O28 Cl3 O30 105.3(5) . . ?
C16 N3 C12 117.4(4) . . ?
C16 N3 Fe1 115.8(3) . . ?
C12 N3 Fe1 126.8(3) . . ?
N5 C26 C25 120.9(4) . . ?
N5 C26 C27 114.1(3) . . ?
C25 C26 C27 125.0(4) . . ?
N1 C5 C4 120.2(4) . . ?
N1 C5 C6 114.9(4) . . ?
C4 C5 C6 124.9(4) . . ?
N4 C17 C18 122.1(4) . . ?
N4 C17 C16 113.5(4) . . ?
C18 C17 C16 124.4(4) . . ?
N6 C31 C30 124.0(4) . . ?
N5 C23 C24 124.1(4) . . ?
N6 C27 C28 121.0(4) . . ?
N6 C27 C26 113.8(3) . . ?
C28 C27 C26 125.2(4) . . ?
C29 C30 C31 117.1(4) . . ?
C29 C30 C32 120.9(4) . . ?
C31 C30 C32 121.9(4) . . ?
N2 C6 C7 121.5(4) . . ?
N2 C6 C5 113.5(4) . . ?
C7 C6 C5 125.0(4) . . ?
N2 C10 C9 124.5(4) . . ?
N4 C20 C21 124.1(4) . . ?
N3 C12 C13 123.7(4) . . ?
C33 C25 C26 119.8(4) . . ?
C23 C24 C33 117.1(4) . . ?
C23 C24 C36 121.4(4) . . ?
C33 C24 C36 121.5(4) . . ?
N3 C16 C15 121.6(4) . . ?
N3 C16 C17 114.1(4) . . ?
C15 C16 C17 124.3(4) . . ?
N1 C1 C2 123.9(4) . . ?
C20 C21 C19 117.8(4) . . ?
C20 C21 C22 122.5(4) . . ?
C19 C21 C22 119.7(4) . . ?
C8 C7 C6 119.5(4) . . ?
C28 C29 C30 119.8(4) . . ?
C14 C15 C16 119.5(5) . . ?
C14 C13 C12 117.1(4) . . ?
C14 C13 C34 121.5(4) . . ?
C12 C13 C34 121.3(5) . . ?
C29 C28 C27 119.9(4) . . ?
C3 C2 C1 116.8(5) . . ?
C3 C2 C78 120.8(4) . . ?
C1 C2 C78 122.4(4) . . ?
C4 C3 C2 120.2(4) . . ?
C7 C8 C9 120.4(4) . . ?
C3 C4 C5 120.3(5) . . ?
N12 C32 C30 113.8(4) . . ?
N8 C22 C21 115.2(4) . . ?
C15 C14 C13 120.7(4) . . ?
C25 C33 C24 120.0(4) . . ?
N7 C34 C13 116.0(4) . . ?
N10 C35 C9 113.4(4) . . ?
N9 C36 C24 113.6(4) . . ?
C37 N9 C36 120.2(4) . . ?
C39 C38 C64 118.6(5) . . ?
C39 C38 C37 117.4(5) . . ?
C64 C38 C37 124.0(5) . . ?
C38 C39 C40 121.5(6) . . ?
C40 C41 C42 121.2(6) . . ?
C40 C41 N14 119.2(7) . . ?
C42 C41 N14 119.7(6) . . ?
C41 C40 C39 118.5(6) . . ?
C64 C42 C41 118.9(5) . . ?
O2 C43 N10 122.0(4) . . ?
O2 C43 C44 121.3(4) . . ?
N10 C43 C44 116.6(4) . . ?
C45 C44 C48 118.8(4) . . ?
C45 C44 C43 125.2(4) . . ?
C48 C44 C43 116.0(5) . . ?
C47 C46 C45 118.7(5) . . ?
C53 C47 C46 122.4(5) . . ?
C53 C47 N11 119.2(6) . . ?
C46 C47 N11 118.4(6) . . ?
C53 C48 C44 120.4(5) . . ?
O15 N11 O3 117.6(7) . . ?
O15 N11 C47 121.1(8) . . ?
O3 N11 C47 120.9(7) . . ?
O4 C49 N12 119.8(5) . . ?
O4 C49 C50 120.9(6) . . ?
N12 C49 C50 119.3(6) . . ?
C54 C50 C58 118.7(5) . . ?
C54 C50 C49 124.6(6) . . ?
C58 C50 C49 116.7(6) . . ?
O26 C79 N20 121.1(6) . . ?
O26 C79 C70 120.1(6) . . ?
N20 C79 C70 118.8(5) . . ?
C71 C70 C75 118.7(6) . . ?
C71 C70 C79 117.0(5) . . ?
C75 C70 C79 124.3(5) . . ?
C50 C58 C57 120.9(7) . . ?
C55 C56 C57 122.5(6) . . ?
C55 C56 N15 121.6(8) . . ?
C57 C56 N15 115.9(8) . . ?
C56 C55 C54 118.4(7) . . ?
C56 C57 C58 118.0(7) . . ?
C50 C54 C55 121.4(6) . . ?
C47 C53 C48 119.3(5) . . ?
C75 C74 C73 119.1(6) . . ?
C74 C75 C70 120.0(6) . . ?
C70 C71 C72 121.1(6) . . ?
C72 C73 C74 121.9(7) . . ?
C72 C73 N21 118.3(7) . . ?
C74 C73 N21 119.7(7) . . ?
C73 C72 C71 119.2(6) . . ?
O6 N14 O7 123.2(7) . . ?
O6 N14 C41 118.8(7) . . ?
O7 N14 C41 118.0(7) . . ?
C42 C64 C38 121.4(6) . . ?
O8 C65 N8 121.2(5) . . ?
O8 C65 C68 120.4(5) . . ?
N8 C65 C68 118.4(5) . . ?
C69 C68 C67 119.8(5) . . ?
C69 C68 C65 117.7(5) . . ?
C67 C68 C65 122.6(5) . . ?
C66 C67 C68 120.2(6) . . ?
C68 C69 C77 120.2(6) . . ?
C76 C66 C67 118.5(6) . . ?
O14 N15 O13 124.5(8) . . ?
O14 N15 C56 119.9(10) . . ?
O13 N15 C56 115.3(9) . . ?
C66 C76 C77 123.1(6) . . ?
C66 C76 N19 117.4(7) . . ?
C77 C76 N19 119.5(7) . . ?
O34 N19 O33 125.6(8) . . ?
O34 N19 C76 117.6(8) . . ?
O33 N19 C76 116.7(9) . . ?
C76 C77 C69 118.2(6) . . ?
N20 C78 C2 114.3(4) . . ?
O35 N21 O32 124.5(8) . . ?
O35 N21 C73 117.6(7) . . ?
O32 N21 C73 117.9(8) . . ?
C84 C83 C82 119.8(6) . . ?
C86 C84 C83 121.1(6) . . ?
C86 C84 N22 118.8(6) . . ?
C83 C84 N22 120.1(6) . . ?
C83 C82 C81 120.4(5) . . ?
C84 C86 C85 119.5(6) . . ?
C81 C85 C86 120.8(6) . . ?
C82 C81 C85 118.4(5) . . ?
C82 C81 C80 125.6(5) . . ?
C85 C81 C80 116.0(6) . . ?
O36 C80 N7 120.3(6) . . ?
O36 C80 C81 121.4(6) . . ?
N7 C80 C81 118.2(6) . . ?
O38 N22 O37 122.5(7) . . ?
O38 N22 C84 119.0(6) . . ?
O37 N22 C84 118.5(7) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        23.63
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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_test2
_database_code_depnum_ccdc_archive 'CCDC 1477115'
_audit_update_record             
;
2016-04-28 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H60 Cl2 Fe N18 O22'
_chemical_formula_weight         1728.19

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.392(2)
_cell_length_b                   25.490(4)
_cell_length_c                   23.092(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.131(4)
_cell_angle_gamma                90.00
_cell_volume                     7735(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5739
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      21.38

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3560
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8428
_exptl_absorpt_correction_T_max  0.8713
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71053
_diffrn_reflns_av_R_equivalents  0.1147
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         24.50
_reflns_number_total             12877
_reflns_number_gt                7985
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY V3.6'
_computing_publication_material  'ORTEP 3V2'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.6737P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12877
_refine_ls_number_parameters     1090
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1741
_refine_ls_wR_factor_gt          0.1399
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Fe1 Fe 0.67461(4) 0.78867(2) 0.61193(2) 0.01939(16) Uani 1 1 d . . .
Cl2 Cl 0.23772(9) 0.70088(5) 0.66062(5) 0.0408(3) Uani 1 1 d . . .
C26 C 0.5934(3) 0.68871(15) 0.57773(17) 0.0218(9) Uani 1 1 d . . .
N3 N 0.5914(2) 0.85067(12) 0.58600(14) 0.0215(8) Uani 1 1 d . . .
Cl3 Cl 0.17209(10) 0.85759(5) 0.55428(6) 0.0474(3) Uani 1 1 d . . .
N1 N 0.6415(2) 0.78057(12) 0.69166(14) 0.0213(7) Uani 1 1 d . . .
N4 N 0.7178(2) 0.80087(12) 0.53627(14) 0.0209(8) Uani 1 1 d . . .
N5 N 0.7511(2) 0.72279(12) 0.62815(13) 0.0201(7) Uani 1 1 d . . .
N6 N 0.5667(2) 0.74001(12) 0.57474(13) 0.0205(8) Uani 1 1 d . . .
N2 N 0.7819(2) 0.83348(12) 0.65656(14) 0.0222(8) Uani 1 1 d . . .
C12 C 0.8244(3) 0.78836(16) 0.46410(17) 0.0261(9) Uani 1 1 d . . .
C7 C 0.7134(3) 0.78848(17) 0.79469(18) 0.0283(10) Uani 1 1 d . . .
H7 H 0.7636 0.8020 0.8245 0.034 Uiso 1 1 calc R . .
C30 C 0.4698(3) 0.75235(16) 0.54853(17) 0.0253(10) Uani 1 1 d . . .
H30 H 0.4503 0.7874 0.5465 0.030 Uiso 1 1 calc R . .
C25 C 0.6993(3) 0.67867(15) 0.60819(16) 0.0212(9) Uani 1 1 d . . .
C5 C 0.7868(3) 0.83531(15) 0.71609(17) 0.0220(9) Uani 1 1 d . . .
C24 C 0.7431(3) 0.62954(16) 0.61717(18) 0.0270(10) Uani 1 1 d . . .
H24 H 0.7071 0.5999 0.6017 0.032 Uiso 1 1 calc R . .
C4 C 0.8545(3) 0.86812(16) 0.75280(18) 0.0272(10) Uani 1 1 d . . .
H4 H 0.8563 0.8688 0.7932 0.033 Uiso 1 1 calc R . .
C16 C 0.5960(3) 0.86869(15) 0.53116(17) 0.0243(9) Uani 1 1 d . . .
C10 C 0.5678(3) 0.75007(15) 0.70618(18) 0.0243(9) Uani 1 1 d . . .
H10 H 0.5171 0.7375 0.6760 0.029 Uiso 1 1 calc R . .
C6 C 0.7123(3) 0.80117(15) 0.73623(17) 0.0208(9) Uani 1 1 d . . .
C2 C 0.9159(3) 0.89773(16) 0.66767(19) 0.0299(10) Uani 1 1 d . . .
C67 C 0.9589(3) 0.62317(17) 0.50495(18) 0.0271(10) Uani 1 1 d . . .
C15 C 0.6696(3) 0.84093(15) 0.50332(17) 0.0232(9) Uani 1 1 d . . .
C19 C 0.4636(3) 0.91514(16) 0.59307(18) 0.0282(10) Uani 1 1 d . . .
C22 C 0.8953(3) 0.66907(16) 0.67055(17) 0.0248(10) Uani 1 1 d . . .
C29 C 0.3983(3) 0.71475(17) 0.52455(18) 0.0286(10) Uani 1 1 d . . .
C45 C 0.4833(3) 0.58265(17) 0.6792(2) 0.0317(11) Uani 1 1 d . . .
C11 C 0.7925(3) 0.77536(15) 0.51617(17) 0.0206(9) Uani 1 1 d . . .
H11 H 0.8245 0.7475 0.5383 0.025 Uiso 1 1 calc R . .
C21 C 0.8479(3) 0.71742(16) 0.65782(17) 0.0237(9) Uani 1 1 d . . .
H21 H 0.8848 0.7476 0.6704 0.028 Uiso 1 1 calc R . .
C27 C 0.5263(3) 0.64990(16) 0.55358(18) 0.0289(10) Uani 1 1 d . . .
H27 H 0.5468 0.6150 0.5557 0.035 Uiso 1 1 calc R . .
C9 C 0.5639(3) 0.73644(16) 0.76421(17) 0.0242(9) Uani 1 1 d . . .
C44 C 0.5140(3) 0.62123(18) 0.7280(2) 0.0333(11) Uani 1 1 d . . .
C8 C 0.6394(3) 0.75568(17) 0.80847(18) 0.0303(10) Uani 1 1 d . . .
H8 H 0.6403 0.7465 0.8476 0.036 Uiso 1 1 calc R . .
C23 C 0.8414(3) 0.62495(16) 0.64945(18) 0.0288(10) Uani 1 1 d . . .
H23 H 0.8708 0.5920 0.6568 0.035 Uiso 1 1 calc R . .
C63 C 0.5888(3) 0.85861(17) 0.88641(18) 0.0307(10) Uani 1 1 d . . .
C1 C 0.8466(3) 0.86415(15) 0.63359(18) 0.0235(9) Uani 1 1 d . . .
H1 H 0.8447 0.8628 0.5932 0.028 Uiso 1 1 calc R . .
C28 C 0.4290(3) 0.66302(16) 0.52634(19) 0.0298(10) Uani 1 1 d . . .
H28 H 0.3839 0.6371 0.5092 0.036 Uiso 1 1 calc R . .
C51 C 0.2956(3) 0.7849(2) 0.4132(2) 0.0428(13) Uani 1 1 d . . .
C34 C 0.3878(3) 0.93834(17) 0.62710(19) 0.0325(11) Uani 1 1 d . . .
H34A H 0.3914 0.9763 0.6256 0.039 Uiso 1 1 calc R . .
H34B H 0.3196 0.9279 0.6082 0.039 Uiso 1 1 calc R . .
C17 C 0.5353(4) 0.90989(18) 0.5056(2) 0.0370(12) Uani 1 1 d . . .
H17 H 0.5391 0.9216 0.4680 0.044 Uiso 1 1 calc R . .
C72 C 0.8971(3) 0.57918(17) 0.50425(19) 0.0314(11) Uani 1 1 d . . .
H72 H 0.8349 0.5780 0.4781 0.038 Uiso 1 1 calc R . .
C65 C 0.6153(3) 0.92275(17) 0.81565(19) 0.0335(11) Uani 1 1 d . . .
H65 H 0.6562 0.9476 0.8020 0.040 Uiso 1 1 calc R . .
C13 C 0.7733(3) 0.82858(17) 0.43049(18) 0.0305(10) Uani 1 1 d . . .
H13 H 0.7913 0.8380 0.3950 0.037 Uiso 1 1 calc R . .
C70 C 1.0213(3) 0.53942(17) 0.57864(19) 0.0321(11) Uani 1 1 d . . .
C59 C 0.4845(3) 0.94239(18) 0.72702(19) 0.0309(11) Uani 1 1 d . . .
C35 C 0.4791(4) 0.70144(17) 0.7774(2) 0.0340(11) Uani 1 1 d . . .
H35A H 0.5011 0.6851 0.8156 0.041 Uiso 1 1 calc R . .
H35B H 0.4199 0.7228 0.7793 0.041 Uiso 1 1 calc R . .
C50 C 0.5572(4) 0.54852(17) 0.6670(2) 0.0377(12) Uani 1 1 d . . .
H50 H 0.6219 0.5491 0.6906 0.045 Uiso 1 1 calc R . .
C20 C 0.5269(3) 0.87408(16) 0.61575(17) 0.0242(9) Uani 1 1 d . . .
H20 H 0.5245 0.8621 0.6535 0.029 Uiso 1 1 calc R . .
C32 C 1.0009(3) 0.66464(18) 0.7078(2) 0.0370(11) Uani 1 1 d . . .
H32A H 0.9974 0.6426 0.7415 0.044 Uiso 1 1 calc R . .
H32B H 1.0443 0.6471 0.6847 0.044 Uiso 1 1 calc R . .
C69 C 1.0844(3) 0.58220(19) 0.5807(2) 0.0374(12) Uani 1 1 d . . .
H69 H 1.1473 0.5827 0.6062 0.045 Uiso 1 1 calc R . .
C14 C 0.6950(3) 0.85483(17) 0.44989(19) 0.0310(10) Uani 1 1 d . . .
H14 H 0.6597 0.8815 0.4272 0.037 Uiso 1 1 calc R . .
C56 C 1.1307(3) 0.8184(2) 0.7589(2) 0.0426(12) Uani 1 1 d . . .
H56 H 1.1328 0.8073 0.7208 0.051 Uiso 1 1 calc R . .
C46 C 0.3847(4) 0.57978(18) 0.6444(2) 0.0400(12) Uani 1 1 d . . .
H46 H 0.3338 0.6017 0.6528 0.048 Uiso 1 1 calc R . .
C33 C 0.9148(3) 0.76193(17) 0.44567(19) 0.0325(11) Uani 1 1 d . . .
H33A H 0.8959 0.7520 0.4045 0.039 Uiso 1 1 calc R . .
H33B H 0.9700 0.7871 0.4491 0.039 Uiso 1 1 calc R . .
C60 C 0.5168(3) 0.91280(17) 0.78400(19) 0.0297(10) Uani 1 1 d . . .
C55 C 1.0786(3) 0.78900(19) 0.7943(2) 0.0341(11) Uani 1 1 d . . .
C18 C 0.4689(4) 0.93327(18) 0.53706(19) 0.0356(11) Uani 1 1 d . . .
H18 H 0.4280 0.9610 0.5207 0.043 Uiso 1 1 calc R . .
C38 C 0.9036(3) 0.94864(17) 0.4736(2) 0.0321(11) Uani 1 1 d . . .
C66 C 0.9227(3) 0.66725(18) 0.46244(19) 0.0304(10) Uani 1 1 d . . .
C3 C 0.9183(3) 0.89928(17) 0.72827(19) 0.0308(10) Uani 1 1 d . . .
H3 H 0.9635 0.9216 0.7521 0.037 Uiso 1 1 calc R . .
C36 C 0.9822(4) 0.93358(19) 0.6402(2) 0.0411(12) Uani 1 1 d . . .
H36A H 0.9650 0.9695 0.6480 0.049 Uiso 1 1 calc R . .
H36B H 1.0523 0.9279 0.6596 0.049 Uiso 1 1 calc R . .
C40 C 0.9832(4) 0.92845(19) 0.3903(2) 0.0412(12) Uani 1 1 d . . .
H40 H 1.0371 0.9144 0.3754 0.049 Uiso 1 1 calc R . .
C48 C 0.4386(4) 0.51291(17) 0.5866(2) 0.0357(11) Uani 1 1 d . . .
C68 C 1.0526(3) 0.62443(18) 0.5443(2) 0.0341(11) Uani 1 1 d . . .
H68 H 1.0939 0.6539 0.5458 0.041 Uiso 1 1 calc R . .
C62 C 0.4914(4) 0.84708(18) 0.8560(2) 0.0368(11) Uani 1 1 d . . .
H62 H 0.4512 0.8218 0.8695 0.044 Uiso 1 1 calc R . .
C64 C 0.6517(3) 0.89538(17) 0.86754(19) 0.0318(11) Uani 1 1 d . . .
H64 H 0.7168 0.9016 0.8891 0.038 Uiso 1 1 calc R . .
C37 C 0.8993(4) 0.95060(18) 0.5381(2) 0.0368(11) Uani 1 1 d . . .
C54 C 1.0199(4) 0.74033(18) 0.77355(19) 0.0340(11) Uani 1 1 d . . .
C41 C 0.9007(4) 0.95075(18) 0.3534(2) 0.0368(11) Uani 1 1 d . . .
C52 C 0.2787(4) 0.8387(2) 0.3853(2) 0.0433(13) Uani 1 1 d . . .
C61 C 0.4565(4) 0.87517(18) 0.8041(2) 0.0360(11) Uani 1 1 d . . .
H61 H 0.3916 0.8686 0.7826 0.043 Uiso 1 1 calc R . .
C39 C 0.9830(4) 0.92768(18) 0.4500(2) 0.0392(12) Uani 1 1 d . . .
H39 H 1.0378 0.9126 0.4754 0.047 Uiso 1 1 calc R . .
C71 C 0.9260(4) 0.53692(18) 0.54182(19) 0.0349(11) Uani 1 1 d . . .
H71 H 0.8834 0.5082 0.5423 0.042 Uiso 1 1 calc R . .
C31 C 0.2891(3) 0.73065(19) 0.4989(2) 0.0420(13) Uani 1 1 d . . .
H31A H 0.2588 0.7037 0.4714 0.050 Uiso 1 1 calc R . .
H31B H 0.2512 0.7317 0.5307 0.050 Uiso 1 1 calc R . .
C42 C 0.8217(4) 0.97031(19) 0.4342(2) 0.0444(13) Uani 1 1 d . . .
H42 H 0.7676 0.9847 0.4486 0.053 Uiso 1 1 calc R . .
C58 C 1.1245(4) 0.8517(2) 0.8730(3) 0.0564(16) Uani 1 1 d . . .
H58 H 1.1228 0.8633 0.9109 0.068 Uiso 1 1 calc R . .
C57 C 1.0749(4) 0.8062(2) 0.8513(2) 0.0480(14) Uani 1 1 d . . .
H57 H 1.0389 0.7870 0.8747 0.058 Uiso 1 1 calc R . .
C53 C 0.2820(4) 0.8845(2) 0.4177(2) 0.0500(14) Uani 1 1 d . . .
H53 H 0.2914 0.8829 0.4586 0.060 Uiso 1 1 calc R . .
C43 C 0.8196(4) 0.9708(2) 0.3738(2) 0.0473(13) Uani 1 1 d . . .
H43 H 0.7640 0.9846 0.3478 0.057 Uiso 1 1 calc R . .
C47 C 0.3630(4) 0.54498(18) 0.5984(2) 0.0410(12) Uani 1 1 d . . .
H47 H 0.2978 0.5432 0.5755 0.049 Uiso 1 1 calc R . .
C49 C 0.5362(4) 0.51362(18) 0.6204(2) 0.0402(12) Uani 1 1 d . . .
H49 H 0.5863 0.4912 0.6118 0.048 Uiso 1 1 calc R . .
N10 N 1.0483(3) 0.71397(14) 0.72904(16) 0.0312(9) Uani 1 1 d . . .
H10A H 1.0957 0.7266 0.7128 0.037 Uiso 1 1 calc R . .
N7 N 0.4507(3) 0.66068(14) 0.73282(15) 0.0300(9) Uani 1 1 d . . .
H7A H 0.3924 0.6621 0.7094 0.036 Uiso 1 1 calc R . .
N8 N 0.9758(3) 0.92781(14) 0.57671(16) 0.0357(9) Uani 1 1 d . . .
H8A H 1.0211 0.9098 0.5637 0.043 Uiso 1 1 calc R . .
N11 N 0.4064(3) 0.92166(15) 0.68804(15) 0.0335(9) Uani 1 1 d . . .
H11A H 0.3677 0.8985 0.6995 0.040 Uiso 1 1 calc R . .
N12 N 0.9512(3) 0.71564(14) 0.48015(15) 0.0297(8) Uani 1 1 d . . .
H12 H 0.9928 0.7197 0.5132 0.036 Uiso 1 1 calc R . .
N9 N 0.2773(3) 0.78016(15) 0.46893(17) 0.0393(10) Uani 1 1 d . . .
H9 H 0.2584 0.8072 0.4864 0.047 Uiso 1 1 calc R . .
N15 N 1.0563(4) 0.49322(17) 0.61591(18) 0.0473(11) Uani 1 1 d . . .
N14 N 0.6299(3) 0.82747(16) 0.93942(16) 0.0361(9) Uani 1 1 d . . .
N16 N 0.4163(4) 0.47568(16) 0.53685(19) 0.0440(11) Uani 1 1 d . . .
N13 N 0.9028(4) 0.95450(17) 0.29015(19) 0.0504(12) Uani 1 1 d . . .
O2 O 0.5294(3) 0.98258(13) 0.71704(14) 0.0442(9) Uani 1 1 d . . .
O4 O 0.6980(3) 0.84704(14) 0.97651(14) 0.0476(9) Uani 1 1 d . . .
O6 O 0.8691(2) 0.65753(13) 0.41339(13) 0.0416(8) Uani 1 1 d . . .
O8 O 0.5976(2) 0.61742(13) 0.76216(15) 0.0481(9) Uani 1 1 d . . .
O3 O 0.5930(3) 0.78376(14) 0.94381(14) 0.0465(9) Uani 1 1 d . . .
O5 O 0.9483(3) 0.72633(14) 0.79662(15) 0.0502(9) Uani 1 1 d . . .
O1 O 0.8277(3) 0.97186(14) 0.55452(16) 0.0528(9) Uani 1 1 d . . .
O7 O 0.3248(3) 0.74790(15) 0.38718(17) 0.0584(10) Uani 1 1 d . . .
C73 C 0.2624(4) 0.8418(3) 0.3237(2) 0.0634(18) Uani 1 1 d . . .
H73 H 0.2592 0.8113 0.3012 0.076 Uiso 1 1 calc R . .
C74 C 0.2510(4) 0.8905(4) 0.2960(3) 0.083(3) Uani 1 1 d . . .
H74 H 0.2380 0.8931 0.2550 0.099 Uiso 1 1 calc R . .
C76 C 0.2714(5) 0.9326(3) 0.3895(3) 0.0665(18) Uani 1 1 d . . .
H76 H 0.2726 0.9633 0.4114 0.080 Uiso 1 1 calc R . .
C75 C 0.2594(5) 0.9349(3) 0.3305(3) 0.078(2) Uani 1 1 d . . .
C78 C 1.1758(4) 0.8790(2) 0.8378(3) 0.0574(16) Uani 1 1 d . . .
C77 C 1.1790(4) 0.8641(2) 0.7805(3) 0.0555(15) Uani 1 1 d . . .
H77 H 1.2131 0.8845 0.7572 0.067 Uiso 1 1 calc R . .
N17 N 1.2299(4) 0.9266(2) 0.8621(4) 0.094(2) Uani 1 1 d . . .
O9 O 1.2426(4) 0.9349(2) 0.9151(3) 0.122(2) Uani 1 1 d . . .
O10 O 0.3301(3) 0.47513(14) 0.50689(17) 0.0559(10) Uani 1 1 d . . .
O11 O 0.4856(3) 0.44719(14) 0.52795(17) 0.0572(10) Uani 1 1 d . . .
O12 O 0.9815(3) 0.94500(15) 0.27328(16) 0.0571(10) Uani 1 1 d . . .
O13 O 0.8253(4) 0.96984(18) 0.25692(18) 0.0797(13) Uani 1 1 d . . .
N18 N 0.2503(6) 0.9869(4) 0.2995(4) 0.113(3) Uani 1 1 d . . .
O14 O 0.2776(7) 1.0256(3) 0.3320(4) 0.143(4) Uani 1 1 d . . .
O15 O 0.2239(5) 0.9876(3) 0.2468(3) 0.169(4) Uani 1 1 d . . .
O16 O 1.2607(5) 0.9553(2) 0.8275(3) 0.138(3) Uani 1 1 d . . .
O17 O 1.1494(3) 0.48540(15) 0.62779(18) 0.0664(12) Uani 1 1 d . . .
O18 O 0.9934(3) 0.46465(16) 0.63069(19) 0.0734(13) Uani 1 1 d . . .
O21 O 0.8079(3) 0.64562(14) 0.79580(15) 0.0513(9) Uani 1 1 d . . .
O20 O 0.0488(3) 0.76152(14) 0.58971(15) 0.0505(9) Uani 1 1 d . . .
O22 O 0.5396(3) 0.93376(14) 0.35999(15) 0.0586(10) Uani 1 1 d . . .
O23 O 0.3201(3) 0.81822(15) 0.66830(17) 0.0668(12) 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
Fe1 N3 1.960(3) . ?
Fe1 N2 1.964(3) . ?
Fe1 N5 1.965(3) . ?
Fe1 N4 1.968(3) . ?
Fe1 N6 1.971(3) . ?
Fe1 N1 1.986(3) . ?
C26 N6 1.354(5) . ?
C26 C27 1.380(6) . ?
C26 C25 1.478(6) . ?
N3 C20 1.344(5) . ?
N3 C16 1.360(5) . ?
N1 C10 1.348(5) . ?
N1 C6 1.363(5) . ?
N4 C11 1.349(5) . ?
N4 C15 1.360(5) . ?
N5 C21 1.352(5) . ?
N5 C25 1.355(5) . ?
N6 C30 1.359(5) . ?
N2 C1 1.349(5) . ?
N2 C5 1.364(5) . ?
C12 C13 1.385(6) . ?
C12 C11 1.392(5) . ?
C12 C33 1.516(6) . ?
C7 C8 1.380(6) . ?
C7 C6 1.386(6) . ?
C30 C29 1.391(6) . ?
C25 C24 1.382(6) . ?
C5 C4 1.394(6) . ?
C5 C6 1.466(6) . ?
C24 C23 1.386(6) . ?
C4 C3 1.367(6) . ?
C16 C17 1.388(6) . ?
C16 C15 1.459(6) . ?
C10 C9 1.395(6) . ?
C2 C1 1.390(6) . ?
C2 C3 1.394(6) . ?
C2 C36 1.499(6) . ?
C67 C72 1.393(6) . ?
C67 C68 1.400(6) . ?
C67 C66 1.509(6) . ?
C15 C14 1.387(6) . ?
C19 C20 1.384(6) . ?
C19 C18 1.388(6) . ?
C19 C34 1.519(6) . ?
C22 C23 1.374(6) . ?
C22 C21 1.392(6) . ?
C22 C32 1.510(6) . ?
C29 C28 1.379(6) . ?
C29 C31 1.523(6) . ?
C45 C50 1.387(6) . ?
C45 C46 1.408(6) . ?
C45 C44 1.493(6) . ?
C27 C28 1.374(6) . ?
C9 C8 1.381(6) . ?
C9 C35 1.520(6) . ?
C44 O8 1.243(5) . ?
C44 N7 1.333(6) . ?
C63 C64 1.385(6) . ?
C63 C62 1.389(6) . ?
C63 N14 1.473(5) . ?
C51 O7 1.222(6) . ?
C51 N9 1.361(6) . ?
C51 C52 1.514(8) . ?
C34 N11 1.445(5) . ?
C17 C18 1.386(6) . ?
C72 C71 1.391(6) . ?
C65 C64 1.391(6) . ?
C65 C60 1.403(6) . ?
C13 C14 1.389(6) . ?
C70 C69 1.374(6) . ?
C70 C71 1.392(6) . ?
C70 N15 1.480(6) . ?
C59 O2 1.232(5) . ?
C59 N11 1.349(6) . ?
C59 C60 1.506(6) . ?
C35 N7 1.460(5) . ?
C50 C49 1.384(7) . ?
C32 N10 1.451(6) . ?
C69 C68 1.382(6) . ?
C56 C77 1.379(7) . ?
C56 C55 1.392(7) . ?
C46 C47 1.372(7) . ?
C33 N12 1.454(5) . ?
C60 C61 1.390(6) . ?
C55 C57 1.397(7) . ?
C55 C54 1.497(6) . ?
C38 C39 1.391(6) . ?
C38 C42 1.397(6) . ?
C38 C37 1.503(7) . ?
C66 O6 1.243(5) . ?
C66 N12 1.332(6) . ?
C36 N8 1.459(6) . ?
C40 C41 1.381(7) . ?
C40 C39 1.378(7) . ?
C48 C47 1.369(6) . ?
C48 C49 1.387(7) . ?
C48 N16 1.476(6) . ?
C62 C61 1.396(6) . ?
C37 O1 1.224(5) . ?
C37 N8 1.353(6) . ?
C54 O5 1.236(5) . ?
C54 N10 1.343(6) . ?
C41 C43 1.364(7) . ?
C41 N13 1.470(6) . ?
C52 C53 1.382(7) . ?
C52 C73 1.400(7) . ?
C31 N9 1.433(6) . ?
C42 C43 1.389(7) . ?
C58 C78 1.353(8) . ?
C58 C57 1.381(7) . ?
C53 C76 1.383(7) . ?
N15 O18 1.211(5) . ?
N15 O17 1.240(5) . ?
N14 O4 1.230(5) . ?
N14 O3 1.231(5) . ?
N16 O10 1.226(5) . ?
N16 O11 1.227(5) . ?
N13 O12 1.216(6) . ?
N13 O13 1.230(6) . ?
C73 C74 1.393(10) . ?
C74 C75 1.376(10) . ?
C76 C75 1.343(9) . ?
C75 N18 1.500(10) . ?
C78 C77 1.384(8) . ?
C78 N17 1.468(8) . ?
N17 O16 1.213(9) . ?
N17 O9 1.221(9) . ?
N18 O15 1.200(10) . ?
N18 O14 1.250(11) . ?

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
N3 Fe1 N2 90.36(13) . . ?
N3 Fe1 N5 172.83(13) . . ?
N2 Fe1 N5 95.49(13) . . ?
N3 Fe1 N4 81.29(13) . . ?
N2 Fe1 N4 93.62(13) . . ?
N5 Fe1 N4 94.17(13) . . ?
N3 Fe1 N6 92.79(13) . . ?
N2 Fe1 N6 174.19(13) . . ?
N5 Fe1 N6 81.75(13) . . ?
N4 Fe1 N6 91.68(13) . . ?
N3 Fe1 N1 98.71(13) . . ?
N2 Fe1 N1 81.13(13) . . ?
N5 Fe1 N1 86.32(13) . . ?
N4 Fe1 N1 174.74(13) . . ?
N6 Fe1 N1 93.57(13) . . ?
N6 C26 C27 121.8(4) . . ?
N6 C26 C25 114.3(3) . . ?
C27 C26 C25 123.9(4) . . ?
C20 N3 C16 118.4(3) . . ?
C20 N3 Fe1 125.9(3) . . ?
C16 N3 Fe1 115.6(3) . . ?
C10 N1 C6 118.1(3) . . ?
C10 N1 Fe1 126.6(3) . . ?
C6 N1 Fe1 114.4(3) . . ?
C11 N4 C15 118.2(3) . . ?
C11 N4 Fe1 126.5(3) . . ?
C15 N4 Fe1 115.2(3) . . ?
C21 N5 C25 117.8(3) . . ?
C21 N5 Fe1 126.6(3) . . ?
C25 N5 Fe1 115.5(3) . . ?
C26 N6 C30 117.8(3) . . ?
C26 N6 Fe1 114.9(3) . . ?
C30 N6 Fe1 127.2(3) . . ?
C1 N2 C5 117.8(3) . . ?
C1 N2 Fe1 126.2(3) . . ?
C5 N2 Fe1 115.9(3) . . ?
C13 C12 C11 117.3(4) . . ?
C13 C12 C33 120.5(4) . . ?
C11 C12 C33 122.1(4) . . ?
C8 C7 C6 119.6(4) . . ?
N6 C30 C29 122.8(4) . . ?
N5 C25 C24 121.8(4) . . ?
N5 C25 C26 113.5(3) . . ?
C24 C25 C26 124.7(4) . . ?
N2 C5 C4 122.2(4) . . ?
N2 C5 C6 113.3(3) . . ?
C4 C5 C6 124.5(4) . . ?
C25 C24 C23 119.3(4) . . ?
C3 C4 C5 118.8(4) . . ?
N3 C16 C17 121.5(4) . . ?
N3 C16 C15 113.7(3) . . ?
C17 C16 C15 124.8(4) . . ?
N1 C10 C9 123.2(4) . . ?
N1 C6 C7 121.4(4) . . ?
N1 C6 C5 114.0(3) . . ?
C7 C6 C5 124.6(4) . . ?
C1 C2 C3 118.0(4) . . ?
C1 C2 C36 121.4(4) . . ?
C3 C2 C36 120.5(4) . . ?
C72 C67 C68 118.9(4) . . ?
C72 C67 C66 118.4(4) . . ?
C68 C67 C66 122.7(4) . . ?
N4 C15 C14 121.2(4) . . ?
N4 C15 C16 113.9(3) . . ?
C14 C15 C16 124.7(4) . . ?
C20 C19 C18 117.8(4) . . ?
C20 C19 C34 121.3(4) . . ?
C18 C19 C34 120.8(4) . . ?
C23 C22 C21 117.5(4) . . ?
C23 C22 C32 120.7(4) . . ?
C21 C22 C32 121.7(4) . . ?
C28 C29 C30 118.0(4) . . ?
C28 C29 C31 121.6(4) . . ?
C30 C29 C31 120.4(4) . . ?
C50 C45 C46 118.7(4) . . ?
C50 C45 C44 117.6(4) . . ?
C46 C45 C44 123.7(4) . . ?
N4 C11 C12 123.7(4) . . ?
N5 C21 C22 123.4(4) . . ?
C28 C27 C26 119.8(4) . . ?
C8 C9 C10 117.7(4) . . ?
C8 C9 C35 121.9(4) . . ?
C10 C9 C35 120.4(4) . . ?
O8 C44 N7 121.1(4) . . ?
O8 C44 C45 120.7(4) . . ?
N7 C44 C45 118.2(4) . . ?
C9 C8 C7 120.0(4) . . ?
C22 C23 C24 120.1(4) . . ?
C64 C63 C62 123.6(4) . . ?
C64 C63 N14 118.3(4) . . ?
C62 C63 N14 118.0(4) . . ?
N2 C1 C2 122.9(4) . . ?
C27 C28 C29 119.8(4) . . ?
O7 C51 N9 122.0(5) . . ?
O7 C51 C52 121.7(5) . . ?
N9 C51 C52 116.3(4) . . ?
N11 C34 C19 112.5(3) . . ?
C18 C17 C16 119.1(4) . . ?
C71 C72 C67 121.5(4) . . ?
C64 C65 C60 119.7(4) . . ?
C12 C13 C14 119.9(4) . . ?
C69 C70 C71 122.9(4) . . ?
C69 C70 N15 119.2(4) . . ?
C71 C70 N15 117.9(4) . . ?
O2 C59 N11 123.0(4) . . ?
O2 C59 C60 120.8(4) . . ?
N11 C59 C60 116.2(4) . . ?
N7 C35 C9 112.3(3) . . ?
C49 C50 C45 121.0(5) . . ?
N3 C20 C19 123.3(4) . . ?
N10 C32 C22 115.4(4) . . ?
C70 C69 C68 118.8(4) . . ?
C15 C14 C13 119.6(4) . . ?
C77 C56 C55 119.7(5) . . ?
C47 C46 C45 120.7(5) . . ?
N12 C33 C12 114.1(4) . . ?
C61 C60 C65 119.9(4) . . ?
C61 C60 C59 123.4(4) . . ?
C65 C60 C59 116.5(4) . . ?
C56 C55 C57 119.8(5) . . ?
C56 C55 C54 123.3(4) . . ?
C57 C55 C54 116.8(4) . . ?
C17 C18 C19 119.8(4) . . ?
C39 C38 C42 117.4(4) . . ?
C39 C38 C37 125.4(4) . . ?
C42 C38 C37 117.2(4) . . ?
O6 C66 N12 123.0(4) . . ?
O6 C66 C67 120.1(4) . . ?
N12 C66 C67 116.9(4) . . ?
C4 C3 C2 120.3(4) . . ?
N8 C36 C2 116.1(4) . . ?
C41 C40 C39 117.8(5) . . ?
C47 C48 C49 122.3(4) . . ?
C47 C48 N16 119.5(5) . . ?
C49 C48 N16 118.2(4) . . ?
C69 C68 C67 120.6(4) . . ?
C63 C62 C61 116.8(4) . . ?
C63 C64 C65 118.5(4) . . ?
O1 C37 N8 121.6(5) . . ?
O1 C37 C38 120.3(5) . . ?
N8 C37 C38 118.0(4) . . ?
O5 C54 N10 122.9(4) . . ?
O5 C54 C55 120.3(4) . . ?
N10 C54 C55 116.8(4) . . ?
C43 C41 C40 122.5(5) . . ?
C43 C41 N13 119.3(5) . . ?
C40 C41 N13 118.2(5) . . ?
C53 C52 C73 119.0(5) . . ?
C53 C52 C51 123.3(4) . . ?
C73 C52 C51 117.7(5) . . ?
C60 C61 C62 121.4(4) . . ?
C40 C39 C38 122.3(4) . . ?
C70 C71 C72 117.2(4) . . ?
N9 C31 C29 115.5(4) . . ?
C43 C42 C38 121.2(5) . . ?
C78 C58 C57 118.6(5) . . ?
C58 C57 C55 120.2(5) . . ?
C52 C53 C76 120.4(5) . . ?
C41 C43 C42 118.7(5) . . ?
C48 C47 C46 119.1(5) . . ?
C50 C49 C48 118.3(4) . . ?
C54 N10 C32 121.5(4) . . ?
C44 N7 C35 120.7(4) . . ?
C37 N8 C36 120.6(4) . . ?
C59 N11 C34 120.0(4) . . ?
C66 N12 C33 122.5(4) . . ?
C51 N9 C31 120.7(4) . . ?
O18 N15 O17 124.4(5) . . ?
O18 N15 C70 118.9(4) . . ?
O17 N15 C70 116.6(5) . . ?
O4 N14 O3 124.4(4) . . ?
O4 N14 C63 117.9(4) . . ?
O3 N14 C63 117.7(4) . . ?
O10 N16 O11 124.0(4) . . ?
O10 N16 C48 118.3(4) . . ?
O11 N16 C48 117.7(5) . . ?
O12 N13 O13 122.9(5) . . ?
O12 N13 C41 119.3(4) . . ?
O13 N13 C41 117.6(5) . . ?
C74 C73 C52 119.9(6) . . ?
C75 C74 C73 118.5(6) . . ?
C75 C76 C53 119.8(7) . . ?
C76 C75 C74 122.3(7) . . ?
C76 C75 N18 120.4(8) . . ?
C74 C75 N18 117.3(7) . . ?
C58 C78 C77 123.1(5) . . ?
C58 C78 N17 117.8(7) . . ?
C77 C78 N17 119.1(7) . . ?
C56 C77 C78 118.6(5) . . ?
O16 N17 O9 123.8(7) . . ?
O16 N17 C78 116.9(8) . . ?
O9 N17 C78 119.2(8) . . ?
O15 N18 O14 126.2(10) . . ?
O15 N18 C75 118.5(10) . . ?
O14 N18 C75 115.1(8) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.068
####################################################################### 
# 
# 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_test1
_database_code_depnum_ccdc_archive 'CCDC 1465782'
_audit_update_record             
;
2016-03-14 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32 N6 O10 S2'
_chemical_formula_weight         700.74

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.5331(17)
_cell_length_b                   17.680(7)
_cell_length_c                   20.869(8)
_cell_angle_alpha                80.469(8)
_cell_angle_beta                 86.916(9)
_cell_angle_gamma                86.498(9)
_cell_volume                     1644.8(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1532
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.01

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            'PALE YELLOW'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             732
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8947
_exptl_absorpt_correction_T_max  0.9145
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10297
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_sigmaI/netI    0.2155
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         23.50
_reflns_number_total             4820
_reflns_number_gt                1860
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY V3.6'
_computing_publication_material  'ORTEP 3V2'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0003P)²+0.7622P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4820
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1721
_refine_ls_R_factor_gt           0.0802
_refine_ls_wR_factor_ref         0.3186
_refine_ls_wR_factor_gt          0.2406
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002

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
S0A S 0.2089(5) -0.03344(14) 0.25289(12) 0.0271(7) Uani 1 1 d . . .
S2 S 0.2894(5) 0.53256(15) 0.74716(14) 0.0374(8) Uani 1 1 d . . .
O0AA O 0.5191(13) 0.8127(4) 0.7575(3) 0.0368(17) Uani 1 1 d . . .
N2 N 0.7789(15) 0.7029(4) 0.7460(3) 0.0281(19) Uani 1 1 d . . .
H2 H 0.8169 0.6553 0.7616 0.034 Uiso 1 1 calc R . .
O3 O -0.0141(12) 0.6861(4) 0.2418(3) 0.0310(16) Uani 1 1 d . . .
N4 N -0.2775(14) 0.7952(5) 0.2546(3) 0.0263(19) Uani 1 1 d . . .
H4 H -0.3199 0.8425 0.2390 0.032 Uiso 1 1 calc R . .
C5 C 0.5866(17) 0.7464(6) 0.7776(5) 0.026(2) Uani 1 1 d . . .
C6 C -0.4231(17) 0.7609(6) 0.3161(4) 0.029(2) Uani 1 1 d . . .
H6A H -0.4694 0.7086 0.3137 0.035 Uiso 1 1 calc R . .
H6B H -0.6071 0.7899 0.3234 0.035 Uiso 1 1 calc R . .
C7 C -0.2274(17) 0.7608(5) 0.3715(4) 0.023(2) Uani 1 1 d . . .
C8 C -0.0770(18) 0.7539(6) 0.2214(4) 0.022(2) Uani 1 1 d . . .
C9 C 0.7185(17) 0.7390(5) 0.6274(4) 0.024(2) Uani 1 1 d . . .
N10 N 0.1079(15) 0.6897(5) 0.4485(4) 0.0292(19) Uani 1 1 d . . .
C11 C 0.9228(18) 0.7381(5) 0.6844(4) 0.028(2) Uani 1 1 d . . .
H11A H 1.1066 0.7093 0.6765 0.034 Uiso 1 1 calc R . .
H11B H 0.9693 0.7902 0.6872 0.034 Uiso 1 1 calc R . .
C12 C 0.0512(18) 0.7937(6) 0.1591(4) 0.027(2) Uani 1 1 d . . .
N13 N 0.3935(14) 0.8117(4) 0.5502(3) 0.0239(18) Uani 1 1 d . . .
C14 C 0.4486(18) 0.7058(5) 0.8412(4) 0.024(2) Uani 1 1 d . . .
O15 O -0.0264(12) 0.5468(4) 0.7513(3) 0.0357(17) Uani 1 1 d . . .
N16 N 0.0495(17) 0.6080(6) 1.0197(4) 0.042(2) Uani 1 1 d . . .
N17 N 0.4568(17) 0.8924(5) -0.0196(4) 0.038(2) Uani 1 1 d . . .
O18 O 0.5535(14) -0.0473(4) 0.2483(4) 0.053(2) Uani 1 1 d . . .
C19 C 0.6800(17) 0.6731(5) 0.6039(4) 0.025(2) Uani 1 1 d . . .
H19 H 0.7760 0.6270 0.6216 0.030 Uiso 1 1 calc R . .
O20 O -0.1668(17) 0.6419(5) 1.0419(4) 0.067(3) Uani 1 1 d . . .
O21 O 0.6605(18) 0.8575(5) -0.0414(4) 0.071(3) Uani 1 1 d . . .
C22 C 0.4937(17) 0.6768(5) 0.5530(4) 0.027(2) Uani 1 1 d . . .
H22 H 0.4606 0.6327 0.5361 0.032 Uiso 1 1 calc R . .
C23 C -0.1784(18) 0.8267(6) 0.3974(4) 0.031(2) Uani 1 1 d . . .
H23 H -0.2731 0.8734 0.3806 0.037 Uiso 1 1 calc R . .
C24 C 0.0102(18) 0.8228(5) 0.4477(4) 0.028(2) Uani 1 1 d . . .
H24 H 0.0409 0.8667 0.4651 0.034 Uiso 1 1 calc R . .
C25 C 0.2638(18) 0.7518(6) 0.1266(5) 0.034(2) Uani 1 1 d . . .
H25 H 0.3127 0.7010 0.1440 0.040 Uiso 1 1 calc R . .
C26 C 0.1527(18) 0.7540(6) 0.4722(4) 0.026(2) Uani 1 1 d . . .
C27 C 0.3565(16) 0.7468(5) 0.5272(4) 0.020(2) Uani 1 1 d . . .
C29 C 0.5772(17) 0.8074(5) 0.5995(4) 0.025(2) Uani 1 1 d . . .
H29 H 0.6106 0.8520 0.6154 0.030 Uiso 1 1 calc R . .
C30 C 0.238(2) 0.7489(6) 0.8736(5) 0.039(3) Uani 1 1 d . . .
H30 H 0.1891 0.7997 0.8562 0.046 Uiso 1 1 calc R . .
C31 C 0.1034(19) 0.7155(6) 0.9318(4) 0.034(2) Uani 1 1 d . . .
H31 H -0.0431 0.7428 0.9528 0.041 Uiso 1 1 calc R . .
C33 C -0.0735(19) 0.6944(6) 0.4002(4) 0.032(2) Uani 1 1 d . . .
H33 H -0.1004 0.6495 0.3840 0.038 Uiso 1 1 calc R . .
C34 C 0.3997(19) 0.5985(6) 0.9281(5) 0.036(3) Uani 1 1 d . . .
H34 H 0.4503 0.5483 0.9471 0.043 Uiso 1 1 calc R . .
C35 C 0.125(2) 0.0444(6) 0.1878(5) 0.047(3) Uani 1 1 d . . .
H35A H 0.2311 0.0882 0.1926 0.071 Uiso 1 1 calc R . .
H35B H -0.0841 0.0576 0.1893 0.071 Uiso 1 1 calc R . .
H35C H 0.1816 0.0288 0.1468 0.071 Uiso 1 1 calc R . .
C36 C 0.140(2) 0.0172(6) 0.3192(5) 0.056(3) Uani 1 1 d . . .
H36A H 0.1827 -0.0164 0.3591 0.084 Uiso 1 1 calc R . .
H36B H -0.0643 0.0352 0.3206 0.084 Uiso 1 1 calc R . .
H36C H 0.2633 0.0602 0.3138 0.084 Uiso 1 1 calc R . .
C37 C 0.099(2) 0.8999(6) 0.0719(5) 0.038(3) Uani 1 1 d . . .
H37 H 0.0430 0.9496 0.0527 0.046 Uiso 1 1 calc R . .
C38 C 0.369(2) 0.4830(7) 0.6808(5) 0.055(3) Uani 1 1 d . . .
H38A H 0.2792 0.4343 0.6894 0.083 Uiso 1 1 calc R . .
H38B H 0.5796 0.4747 0.6749 0.083 Uiso 1 1 calc R . .
H38C H 0.2924 0.5129 0.6421 0.083 Uiso 1 1 calc R . .
C39 C 0.533(2) 0.6310(6) 0.8698(5) 0.035(3) Uani 1 1 d . . .
H39 H 0.6801 0.6030 0.8495 0.042 Uiso 1 1 calc R . .
C40 C 0.402(2) 0.7842(7) 0.0695(5) 0.048(3) Uani 1 1 d . . .
H40 H 0.5529 0.7571 0.0497 0.057 Uiso 1 1 calc R . .
C41 C 0.371(2) 0.4556(6) 0.8110(5) 0.049(3) Uani 1 1 d . . .
H41A H 0.2704 0.4657 0.8506 0.073 Uiso 1 1 calc R . .
H41B H 0.5802 0.4506 0.8166 0.073 Uiso 1 1 calc R . .
H41C H 0.3054 0.4087 0.8003 0.073 Uiso 1 1 calc R . .
C42 C -0.0293(18) 0.8677(5) 0.1306(4) 0.029(2) Uani 1 1 d . . .
H42 H -0.1725 0.8963 0.1513 0.035 Uiso 1 1 calc R . .
C43 C 0.313(2) 0.8569(6) 0.0422(4) 0.035(3) Uani 1 1 d . . .
O44 O 0.1455(18) 0.5463(5) 1.0470(4) 0.079(3) Uani 1 1 d . . .
O45 O 0.3531(19) 0.9539(5) -0.0468(4) 0.080(3) Uani 1 1 d . . .
C46 C 0.1887(19) 0.6429(6) 0.9573(4) 0.029(2) Uani 1 1 d . . .
O1 O 0.2510(15) 0.5271(4) 0.4667(4) 0.057(2) Uani 1 1 d G . .
O2 O 0.2498(16) 0.9740(4) 0.5325(4) 0.062(2) Uani 1 1 d G . .


_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
S0A O18 1.567(7) . ?
S0A C36 1.774(10) . ?
S0A C35 1.806(10) . ?
S2 O15 1.439(6) . ?
S2 C38 1.769(11) . ?
S2 C41 1.776(10) . ?
O0AA C5 1.205(10) . ?
N2 C5 1.346(11) . ?
N2 C11 1.471(11) . ?
O3 C8 1.226(10) . ?
N4 C8 1.362(11) . ?
N4 C6 1.467(10) . ?
C5 C14 1.523(12) . ?
C6 C7 1.494(11) . ?
C7 C33 1.390(12) . ?
C7 C23 1.397(13) . ?
C8 C12 1.480(12) . ?
C9 C19 1.359(12) . ?
C9 C29 1.387(11) . ?
C9 C11 1.544(12) . ?
N10 C33 1.324(11) . ?
N10 C26 1.344(12) . ?
C12 C42 1.381(12) . ?
C12 C25 1.396(12) . ?
N13 C27 1.338(11) . ?
N13 C29 1.347(10) . ?
C14 C39 1.398(13) . ?
C14 C30 1.398(12) . ?
N16 O44 1.212(10) . ?
N16 O20 1.228(9) . ?
N16 C46 1.472(11) . ?
N17 O21 1.190(9) . ?
N17 O45 1.219(10) . ?
N17 C43 1.474(12) . ?
C19 C22 1.384(12) . ?
C22 C27 1.389(11) . ?
C23 C24 1.380(12) . ?
C24 C26 1.376(12) . ?
C25 C40 1.371(13) . ?
C26 C27 1.496(8) . ?
C30 C31 1.387(13) . ?
C31 C46 1.349(12) . ?
C34 C46 1.380(12) . ?
C34 C39 1.381(13) . ?
C37 C42 1.376(12) . ?
C37 C43 1.381(13) . ?
C40 C43 1.362(14) . ?

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
O18 S0A C36 104.7(5) . . ?
O18 S0A C35 105.3(4) . . ?
C36 S0A C35 98.4(6) . . ?
O15 S2 C38 106.9(4) . . ?
O15 S2 C41 105.8(5) . . ?
C38 S2 C41 98.2(6) . . ?
C5 N2 C11 118.8(8) . . ?
C8 N4 C6 121.6(8) . . ?
O0AA C5 N2 123.7(9) . . ?
O0AA C5 C14 120.7(8) . . ?
N2 C5 C14 115.6(9) . . ?
N4 C6 C7 110.6(7) . . ?
C33 C7 C23 114.9(8) . . ?
C33 C7 C6 121.9(9) . . ?
C23 C7 C6 123.2(8) . . ?
O3 C8 N4 120.8(8) . . ?
O3 C8 C12 122.0(8) . . ?
N4 C8 C12 117.1(9) . . ?
C19 C9 C29 120.0(8) . . ?
C19 C9 C11 120.2(8) . . ?
C29 C9 C11 119.9(8) . . ?
C33 N10 C26 118.3(8) . . ?
N2 C11 C9 110.6(7) . . ?
C42 C12 C25 118.3(9) . . ?
C42 C12 C8 124.9(8) . . ?
C25 C12 C8 116.7(9) . . ?
C27 N13 C29 117.1(7) . . ?
C39 C14 C30 119.6(9) . . ?
C39 C14 C5 123.6(8) . . ?
C30 C14 C5 116.7(9) . . ?
O44 N16 O20 121.7(9) . . ?
O44 N16 C46 119.7(8) . . ?
O20 N16 C46 118.6(9) . . ?
O21 N17 O45 123.9(9) . . ?
O21 N17 C43 117.7(8) . . ?
O45 N17 C43 118.4(8) . . ?
C9 C19 C22 118.0(8) . . ?
C19 C22 C27 119.5(9) . . ?
C24 C23 C7 120.2(8) . . ?
C26 C24 C23 120.0(9) . . ?
C40 C25 C12 121.2(10) . . ?
N10 C26 C24 120.9(8) . . ?
N10 C26 C27 117.1(6) . . ?
C24 C26 C27 121.9(7) . . ?
N13 C27 C22 122.7(8) . . ?
N13 C27 C26 115.6(6) . . ?
C22 C27 C26 121.7(7) . . ?
N13 C29 C9 122.7(9) . . ?
C31 C30 C14 119.8(10) . . ?
C46 C31 C30 118.7(8) . . ?
N10 C33 C7 125.7(9) . . ?
C46 C34 C39 117.9(10) . . ?
C42 C37 C43 118.6(9) . . ?
C34 C39 C14 120.2(9) . . ?
C43 C40 C25 118.8(9) . . ?
C37 C42 C12 121.0(8) . . ?
C40 C43 C37 121.9(10) . . ?
C40 C43 N17 119.5(8) . . ?
C37 C43 N17 118.5(9) . . ?
C31 C46 C34 123.8(9) . . ?
C31 C46 N16 118.7(8) . . ?
C34 C46 N16 117.5(9) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        23.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.085
