#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:44:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179304 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/01/4320162.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4320162
loop_
_publ_author_name
'Richard J. Parker'
'Leone Spiccia'
'Stuart R. Batten'
'John D. Cashion'
'Gary D. Fallon'
_publ_contact_author
;
    Dr. Leone Spiccia
    School of Chemistry
    PO Box 23
    Monash University 3800
    AUSTRALIA
;
_publ_contact_author_email       'leone.spiccia@sci.monash.edu.au '
_publ_contact_author_fax         ' +61 3 9905 4597 '
_publ_contact_author_phone       ' +61 3 9905 4526 '
_publ_section_title
;
 The Encapsulation of Ferrocyanide by Copper(II) Complexes of Tripodal
 Tetradentate Ligands. Novel H-Bonding Networks Incorporating Heptanuclear
 and Pentanuclear Heterometallic Assemblies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4696
_journal_page_last               4704
_journal_paper_doi               10.1021/ic001452f
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C108 H258 Cu10 Fe6 N76 O27 S6'
_chemical_formula_weight         4216.76
_chemical_name_common
'[{Cu(tren)CN}6Fe][{Cu(tren)CN}4Fe(CN)2][Fe(CN)6]4.6DMSO.21H2O'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.750(3)
_cell_angle_beta                 90.206(2)
_cell_angle_gamma                112.754(3)
_cell_formula_units_Z            1
_cell_length_a                   14.8094(8)
_cell_length_b                   17.3901(7)
_cell_length_c                   21.1565(11)
_cell_measurement_reflns_used    40966
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      1.04
_cell_volume                     4635.7(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       phi-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_av_sigmaI/netI    0.1941
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40966
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.799
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.195
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1034
_refine_ls_number_reflns         33143
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1975
_refine_ls_R_factor_gt           0.0902
_refine_ls_shift/su_max          0.633
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1154P)²+6.0864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2512
_reflns_number_gt                16884
_reflns_number_total             33143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001452f_2.cif
_cod_data_source_block           rp1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1154P)^2^+6.0864P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1154P)^2^+6.0864P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320162
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.3087(4) -0.1758(3) 0.4459(2) 0.0146(3) Uani 1 d . . .
Fe2 Fe 0.3091(4) 0.3237(3) 0.9457(2) 0.0166(3) Uani 1 d . . .
Fe3 Fe -0.0024(3) -0.2915(2) 0.81474(17) 0.0197(9) Uani 1 d . . .
Fe4 Fe 0.7161(3) -0.4719(2) 0.35720(17) 0.0183(8) Uani 1 d . . .
Fe5 Fe -0.0999(3) 0.1200(2) 0.53342(17) 0.0183(8) Uani 1 d . . .
Fe6 Fe 0.6196(3) 0.9412(2) 0.07583(18) 0.0222(9) Uani 1 d . . .
Cu11 Cu 0.5337(2) 0.07985(17) 0.38370(14) 0.0189(7) Uani 1 d . . .
Cu12 Cu 0.1941(2) -0.02086(17) 0.64838(14) 0.0182(7) Uani 1 d . . .
Cu13 Cu 0.0838(2) -0.43180(17) 0.50773(14) 0.0187(7) Uani 1 d . . .
Cu14 Cu 0.4237(2) -0.32921(17) 0.24264(14) 0.0203(7) Uani 1 d . . .
Cu15 Cu 0.5752(2) -0.19637(18) 0.57481(14) 0.0198(7) Uani 1 d . . .
Cu16 Cu 0.0437(2) -0.15443(17) 0.31629(14) 0.0202(7) Uani 1 d . . .
Cu21 Cu 0.0375(2) 0.35359(19) 0.83947(15) 0.0237(8) Uani 1 d . . .
Cu22 Cu 0.1112(2) 0.09062(16) 1.01801(13) 0.0171(7) Uani 1 d . . .
Cu23 Cu 0.5805(2) 0.29454(19) 1.05040(16) 0.0266(8) Uani 1 d . . .
Cu24 Cu 0.5064(2) 0.55842(16) 0.87301(14) 0.0168(7) Uani 1 d . . .
C11 C 0.3984(15) -0.0806(12) 0.4209(10) 0.015(5) Uiso 1 d . . .
N11 N 0.4548(16) -0.0159(13) 0.4130(11) 0.030(5) Uiso 1 d . . .
C12 C 0.2842(19) -0.0946(15) 0.5263(13) 0.021(6) Uiso 1 d . . .
N12 N 0.2631(14) -0.0533(11) 0.5711(9) 0.023(5) Uiso 1 d . . .
C13 C 0.2116(15) -0.2765(12) 0.4620(10) 0.014(5) Uiso 1 d . . .
N13 N 0.1637(13) -0.3313(11) 0.4790(9) 0.013(4) Uiso 1 d . . .
C14 C 0.3315(18) -0.2565(14) 0.3653(12) 0.016(5) Uiso 1 d . . .
N14 N 0.3449(14) -0.3066(11) 0.3148(9) 0.024(5) Uiso 1 d . . .
C15 C 0.4082(18) -0.1799(14) 0.4951(12) 0.025(6) Uiso 1 d . . .
N15 N 0.4702(16) -0.1849(13) 0.5305(11) 0.034(5) Uiso 1 d . . .
C16 C 0.2014(15) -0.1774(12) 0.3896(10) 0.013(5) Uiso 1 d . . .
N16 N 0.1424(14) -0.1735(11) 0.3626(9) 0.021(4) Uiso 1 d . . .
N110 N 0.6045(13) 0.1824(11) 0.3493(9) 0.027(5) Uiso 1 d . . .
C111 C 0.6761(19) 0.1555(16) 0.3060(13) 0.032(6) Uiso 1 d . . .
H11A H 0.7277 0.2098 0.3022 0.039 Uiso 1 calc R . .
H11B H 0.6401 0.1129 0.2594 0.039 Uiso 1 calc R . .
C112 C 0.726(2) 0.1113(18) 0.3360(16) 0.050(8) Uiso 1 d . . .
H11C H 0.7695 0.1552 0.3800 0.060 Uiso 1 calc R . .
H11D H 0.7653 0.0868 0.3039 0.060 Uiso 1 calc R . .
N113 N 0.6391(15) 0.0350(12) 0.3469(10) 0.028(5) Uiso 1 d . . .
H11E H 0.6618 0.0174 0.3775 0.034 Uiso 1 calc R . .
H11F H 0.6120 -0.0141 0.3060 0.034 Uiso 1 calc R . .
C114 C 0.6597(15) 0.2658(13) 0.4100(10) 0.027(5) Uiso 1 d . . .
H11G H 0.6697 0.3185 0.3982 0.033 Uiso 1 calc R . .
H11H H 0.7260 0.2686 0.4216 0.033 Uiso 1 calc R . .
C115 C 0.6092(19) 0.2732(15) 0.4719(12) 0.026(6) Uiso 1 d . . .
H11I H 0.5506 0.2852 0.4650 0.031 Uiso 1 calc R . .
H11J H 0.6553 0.3241 0.5126 0.031 Uiso 1 calc R . .
N116 N 0.5770(13) 0.1858(10) 0.4835(8) 0.017(4) Uiso 1 d . . .
H11K H 0.5245 0.1786 0.5074 0.021 Uiso 1 calc R . .
H11L H 0.6285 0.1857 0.5079 0.021 Uiso 1 calc R . .
C117 C 0.5490(14) 0.2015(12) 0.3164(10) 0.025(5) Uiso 1 d . . .
H11M H 0.5885 0.2358 0.2900 0.030 Uiso 1 calc R . .
H11N H 0.5206 0.2395 0.3490 0.030 Uiso 1 calc R . .
C118 C 0.4687(16) 0.1171(13) 0.2698(11) 0.039(6) Uiso 1 d . . .
H11O H 0.4947 0.0889 0.2291 0.046 Uiso 1 calc R . .
H11P H 0.4156 0.1306 0.2540 0.046 Uiso 1 calc R . .
N119 N 0.4239(19) 0.0486(16) 0.3067(13) 0.049(7) Uiso 1 d . . .
H11Q H 0.4047 -0.0099 0.2759 0.059 Uiso 1 calc R . .
H11R H 0.3694 0.0543 0.3248 0.059 Uiso 1 calc R . .
N120 N 0.1032(13) -0.0058(11) 0.7198(9) 0.020(4) Uiso 1 d . . .
C121 C 0.1591(15) -0.0163(13) 0.7843(9) 0.053(5) Uiso 1 d . . .
H12A H 0.1613 0.0313 0.8281 0.064 Uiso 1 calc R . .
H12B H 0.1179 -0.0755 0.7864 0.064 Uiso 1 calc R . .
C122 C 0.2538(15) -0.0102(13) 0.7784(10) 0.039(5) Uiso 1 d . . .
H12C H 0.2734 -0.0344 0.8094 0.047 Uiso 1 calc R . .
H12D H 0.3003 0.0541 0.7927 0.047 Uiso 1 calc R . .
N123 N 0.2609(12) -0.0617(10) 0.7063(7) 0.053(4) Uiso 1 d . . .
H12E H 0.2284 -0.1230 0.6950 0.063 Uiso 1 calc R . .
H12F H 0.3261 -0.0477 0.7006 0.063 Uiso 1 calc R . .
C124 C 0.1440(13) 0.1010(10) 0.7544(8) 0.040(4) Uiso 1 d . . .
H12G H 0.1045 0.1201 0.7895 0.048 Uiso 1 calc R . .
H12H H 0.2146 0.1290 0.7757 0.048 Uiso 1 calc R . .
C125 C 0.1314(15) 0.1237(12) 0.6958(9) 0.018(5) Uiso 1 d . . .
H12I H 0.1564 0.1901 0.7109 0.021 Uiso 1 calc R . .
H12J H 0.0599 0.0968 0.6770 0.021 Uiso 1 calc R . .
N126 N 0.1868(12) 0.0890(10) 0.6399(8) 0.011(4) Uiso 1 d . . .
H12K H 0.2496 0.1328 0.6454 0.014 Uiso 1 calc R . .
H12L H 0.1535 0.0736 0.5974 0.014 Uiso 1 calc R . .
C127 C 0.0106(15) -0.0542(12) 0.7058(10) 0.055(5) Uiso 1 d . . .
H12M H -0.0240 -0.0237 0.6904 0.066 Uiso 1 calc R . .
H12N H -0.0146 -0.0629 0.7471 0.066 Uiso 1 calc R . .
C128 C -0.0092(16) -0.1435(12) 0.6504(10) 0.045(5) Uiso 1 d . . .
H12O H 0.0113 -0.1803 0.6689 0.054 Uiso 1 calc R . .
H12P H -0.0810 -0.1768 0.6317 0.054 Uiso 1 calc R . .
N129 N 0.0463(12) -0.1273(10) 0.5979(8) 0.061(4) Uiso 1 d . . .
H12Q H 0.0154 -0.1091 0.5718 0.073 Uiso 1 calc R . .
H12R H 0.0512 -0.1792 0.5697 0.073 Uiso 1 calc R . .
N130 N 0.0011(12) -0.5352(10) 0.5356(8) 0.019(4) Uiso 1 d . . .
C131 C 0.0890(14) -0.5402(12) 0.5807(9) 0.023(5) Uiso 1 d . . .
H13A H 0.0580 -0.5765 0.6080 0.028 Uiso 1 calc R . .
H13B H 0.1245 -0.5710 0.5489 0.028 Uiso 1 calc R . .
C132 C 0.1617(13) -0.4484(11) 0.6275(9) 0.021(4) Uiso 1 d . . .
H13C H 0.1295 -0.4196 0.6637 0.025 Uiso 1 calc R . .
H13D H 0.2180 -0.4523 0.6495 0.025 Uiso 1 calc R . .
N133 N 0.1951(14) -0.3979(11) 0.5852(9) 0.021(4) Uiso 1 d . . .
H13E H 0.2471 -0.4082 0.5661 0.025 Uiso 1 calc R . .
H13F H 0.2182 -0.3372 0.6119 0.025 Uiso 1 calc R . .
C134 C -0.0688(18) -0.5114(15) 0.5799(12) 0.028(6) Uiso 1 d . . .
H13G H -0.0345 -0.4755 0.6279 0.034 Uiso 1 calc R . .
H13H H -0.1246 -0.5671 0.5784 0.034 Uiso 1 calc R . .
C135 C -0.1070(16) -0.4578(13) 0.5547(11) 0.019(5) Uiso 1 d . . .
H13I H -0.1510 -0.4971 0.5099 0.022 Uiso 1 calc R . .
H13J H -0.1460 -0.4335 0.5876 0.022 Uiso 1 calc R . .
N136 N -0.0232(14) -0.3837(12) 0.5475(10) 0.023(5) Uiso 1 d . . .
H13K H 0.0039 -0.3367 0.5894 0.028 Uiso 1 calc R . .
H13L H -0.0440 -0.3630 0.5183 0.028 Uiso 1 calc R . .
C137 C -0.0574(15) -0.6185(12) 0.4731(10) 0.024(5) Uiso 1 d . . .
H13M H -0.0757 -0.6734 0.4835 0.029 Uiso 1 calc R . .
H13N H -0.1189 -0.6162 0.4572 0.029 Uiso 1 calc R . .
C138 C 0.008(2) -0.6197(16) 0.4202(13) 0.030(6) Uiso 1 d . . .
H13O H 0.0653 -0.6292 0.4338 0.036 Uiso 1 calc R . .
H13P H -0.0293 -0.6690 0.3758 0.036 Uiso 1 calc R . .
N139 N 0.0400(15) -0.5342(11) 0.4145(9) 0.026(5) Uiso 1 d . . .
H13Q H -0.0111 -0.5327 0.3907 0.031 Uiso 1 calc R . .
H13R H 0.0919 -0.5268 0.3902 0.031 Uiso 1 calc R . .
N140 N 0.5049(14) -0.3520(12) 0.1641(10) 0.028(5) Uiso 1 d . . .
C141 C 0.5923(11) -0.2504(9) 0.1873(7) 0.025(3) Uiso 1 d . . .
H14A H 0.6538 -0.2553 0.1723 0.030 Uiso 1 calc R . .
H14B H 0.5733 -0.2185 0.1628 0.030 Uiso 1 calc R . .
C142 C 0.6141(12) -0.1957(10) 0.2600(8) 0.025(4) Uiso 1 d . . .
H14C H 0.6614 -0.1330 0.2688 0.030 Uiso 1 calc R . .
H14D H 0.6440 -0.2206 0.2852 0.030 Uiso 1 calc R . .
N143 N 0.5205(8) -0.1972(7) 0.2822(6) 0.024(3) Uiso 1 d . . .
H14E H 0.4988 -0.1638 0.2659 0.028 Uiso 1 calc R . .
H14F H 0.5277 -0.1741 0.3293 0.028 Uiso 1 calc R . .
C144 C 0.4602(11) -0.3849(10) 0.1053(7) 0.029(3) Uiso 1 d . . .
H14G H 0.4309 -0.4516 0.0891 0.035 Uiso 1 calc R . .
H14H H 0.5076 -0.3671 0.0748 0.035 Uiso 1 calc R . .
C145 C 0.3785(15) -0.3537(13) 0.1013(10) 0.037(5) Uiso 1 d . . .
H14I H 0.4067 -0.2879 0.1122 0.045 Uiso 1 calc R . .
H14J H 0.3379 -0.3860 0.0550 0.045 Uiso 1 calc R . .
N146 N 0.3177(9) -0.3763(8) 0.1535(6) 0.029(3) Uiso 1 d . . .
H14K H 0.2805 -0.4376 0.1387 0.035 Uiso 1 calc R . .
H14L H 0.2758 -0.3475 0.1626 0.035 Uiso 1 calc R . .
C147 C 0.5650(10) -0.3995(9) 0.1848(7) 0.022(3) Uiso 1 d . . .
H14M H 0.6148 -0.3569 0.2265 0.027 Uiso 1 calc R . .
H14N H 0.5996 -0.4216 0.1472 0.027 Uiso 1 calc R . .
C148 C 0.4835(17) -0.4830(14) 0.1989(11) 0.030(6) Uiso 1 d . . .
H14O H 0.4362 -0.5276 0.1565 0.036 Uiso 1 calc R . .
H14P H 0.5160 -0.5137 0.2160 0.036 Uiso 1 calc R . .
N149 N 0.4354(15) -0.4453(12) 0.2477(10) 0.028(5) Uiso 1 d . . .
H14Q H 0.4686 -0.4294 0.2904 0.033 Uiso 1 calc R . .
H14R H 0.3726 -0.4883 0.2433 0.033 Uiso 1 calc R . .
N150 N 0.6812(16) -0.2217(12) 0.6168(10) 0.024(5) Uiso 1 d . . .
C151 C 0.7476(15) -0.1294(13) 0.6776(10) 0.026(5) Uiso 1 d . . .
H15A H 0.7887 -0.1400 0.7079 0.032 Uiso 1 calc R . .
H15B H 0.7925 -0.0863 0.6592 0.032 Uiso 1 calc R . .
C152 C 0.6881(14) -0.0953(12) 0.7132(9) 0.024(4) Uiso 1 d . . .
H15C H 0.7277 -0.0395 0.7535 0.029 Uiso 1 calc R . .
H15D H 0.6404 -0.1396 0.7295 0.029 Uiso 1 calc R . .
N153 N 0.6303(16) -0.0731(13) 0.6625(10) 0.031(5) Uiso 1 d . . .
H15E H 0.6726 -0.0257 0.6522 0.037 Uiso 1 calc R . .
H15F H 0.5795 -0.0597 0.6810 0.037 Uiso 1 calc R . .
C154 C 0.6255(19) -0.2912(17) 0.6433(14) 0.049(8) Uiso 1 d . . .
H15G H 0.6117 -0.2616 0.6892 0.058 Uiso 1 calc R . .
H15H H 0.6668 -0.3225 0.6482 0.058 Uiso 1 calc R . .
C155 C 0.5280(17) -0.3603(14) 0.5966(12) 0.030(6) Uiso 1 d . . .
H15I H 0.5387 -0.3909 0.5498 0.036 Uiso 1 calc R . .
H15J H 0.4908 -0.4062 0.6152 0.036 Uiso 1 calc R . .
N156 N 0.4770(13) -0.3024(11) 0.5973(9) 0.020(4) Uiso 1 d . . .
H15K H 0.4599 -0.2809 0.6397 0.024 Uiso 1 calc R . .
H15L H 0.4202 -0.3346 0.5651 0.024 Uiso 1 calc R . .
C157 C 0.7318(17) -0.2527(13) 0.5552(11) 0.024(5) Uiso 1 d . . .
H15M H 0.7934 -0.2547 0.5713 0.028 Uiso 1 calc R . .
H15N H 0.6871 -0.3144 0.5231 0.028 Uiso 1 calc R . .
C158 C 0.7556(16) -0.1903(14) 0.5197(11) 0.019(5) Uiso 1 d . . .
H15O H 0.7852 -0.2117 0.4788 0.022 Uiso 1 calc R . .
H15P H 0.8037 -0.1293 0.5505 0.022 Uiso 1 calc R . .
N159 N 0.6618(16) -0.1875(14) 0.4993(11) 0.034(6) Uiso 1 d . . .
H15Q H 0.6288 -0.2349 0.4584 0.040 Uiso 1 calc R . .
H15R H 0.6749 -0.1344 0.4935 0.040 Uiso 1 calc R . .
N160 N -0.0664(17) -0.1326(13) 0.2739(11) 0.029(5) Uiso 1 d . . .
C161 C -0.0212(15) -0.0579(13) 0.2480(10) 0.023(5) Uiso 1 d . . .
H16A H -0.0141 -0.0831 0.1993 0.028 Uiso 1 calc R . .
H16B H -0.0639 -0.0251 0.2518 0.028 Uiso 1 calc R . .
C162 C 0.0767(17) 0.0036(14) 0.2904(12) 0.030(6) Uiso 1 d . . .
H16C H 0.1137 0.0468 0.2695 0.036 Uiso 1 calc R . .
H16D H 0.0679 0.0387 0.3365 0.036 Uiso 1 calc R . .
N163 N 0.1344(17) -0.0462(14) 0.2970(12) 0.046(6) Uiso 1 d . . .
H16E H 0.1871 -0.0095 0.3323 0.055 Uiso 1 calc R . .
H16F H 0.1588 -0.0650 0.2572 0.055 Uiso 1 calc R . .
C164 C -0.1192(19) -0.1056(15) 0.3267(12) 0.033(6) Uiso 1 d . . .
H16G H -0.1834 -0.1118 0.3067 0.040 Uiso 1 calc R . .
H16H H -0.0805 -0.0414 0.3570 0.040 Uiso 1 calc R . .
C165 C -0.138(2) -0.1655(19) 0.3686(15) 0.046(8) Uiso 1 d . . .
H16I H -0.1662 -0.1419 0.4096 0.056 Uiso 1 calc R . .
H16J H -0.1854 -0.2280 0.3405 0.056 Uiso 1 calc R . .
N166 N -0.0434(13) -0.1647(10) 0.3894(8) 0.010(4) Uiso 1 d . . .
H16K H -0.0545 -0.2171 0.3958 0.013 Uiso 1 calc R . .
H16L H -0.0118 -0.1167 0.4302 0.013 Uiso 1 calc R . .
C167 C -0.1279(19) -0.2079(15) 0.2183(12) 0.042(7) Uiso 1 d . . .
H16M H -0.1532 -0.1886 0.1859 0.051 Uiso 1 calc R . .
H16N H -0.1854 -0.2451 0.2339 0.051 Uiso 1 calc R . .
C168 C -0.0651(15) -0.2719(13) 0.1769(9) 0.031(5) Uiso 1 d . . .
H16O H -0.1126 -0.3331 0.1461 0.037 Uiso 1 calc R . .
H16P H -0.0207 -0.2430 0.1493 0.037 Uiso 1 calc R . .
N169 N -0.0131(16) -0.2766(13) 0.2246(10) 0.029(5) Uiso 1 d . . .
H16Q H 0.0392 -0.2882 0.2075 0.035 Uiso 1 calc R . .
H16R H -0.0524 -0.3241 0.2359 0.035 Uiso 1 calc R . .
C21 C 0.2075(17) 0.3233(14) 0.8833(11) 0.025(6) Uiso 1 d . . .
N21 N 0.1540(14) 0.3347(11) 0.8565(9) 0.025(5) Uiso 1 d . . .
C22 C 0.2193(17) 0.2098(14) 0.9445(11) 0.019(5) Uiso 1 d . . .
N22 N 0.1607(13) 0.1507(11) 0.9545(9) 0.021(4) Uiso 1 d . . .
C23 C 0.4020(15) 0.3194(12) 1.0012(10) 0.012(4) Uiso 1 d . . .
N23 N 0.4619(15) 0.3200(12) 1.0416(10) 0.031(5) Uiso 1 d . . .
C24 C 0.3979(16) 0.4338(13) 0.9423(11) 0.015(5) Uiso 1 d . . .
N24 N 0.4500(13) 0.5037(11) 0.9389(9) 0.022(4) Uiso 1 d . . .
C25 C 0.3640(18) 0.2687(14) 0.8691(12) 0.022(6) Uiso 1 d . . .
N25 N 0.3942(16) 0.2402(13) 0.8187(10) 0.044(6) Uiso 1 d . . .
C26 C 0.2535(18) 0.3731(14) 1.0216(12) 0.023(6) Uiso 1 d . . .
N26 N 0.2098(15) 0.3965(12) 1.0636(10) 0.042(5) Uiso 1 d . . .
N210 N -0.0897(12) 0.3750(9) 0.8409(8) 0.010(3) Uiso 1 d . . .
C211 C -0.0999(18) 0.4130(14) 0.9092(12) 0.036(6) Uiso 1 d . . .
H21A H -0.1159 0.3676 0.9301 0.043 Uiso 1 calc R . .
H21B H -0.1547 0.4327 0.9117 0.043 Uiso 1 calc R . .
C212 C -0.0056(17) 0.4918(15) 0.9471(13) 0.041(7) Uiso 1 d . . .
H21C H -0.0094 0.5168 0.9964 0.050 Uiso 1 calc R . .
H21D H 0.0083 0.5398 0.9291 0.050 Uiso 1 calc R . .
N213 N 0.0763(18) 0.4564(14) 0.9364(11) 0.036(6) Uiso 1 d . . .
H21E H 0.0818 0.4347 0.9693 0.043 Uiso 1 calc R . .
H21F H 0.1364 0.5024 0.9396 0.043 Uiso 1 calc R . .
C214 C -0.1733(18) 0.2906(14) 0.8149(12) 0.040(6) Uiso 1 d . . .
H21G H -0.1906 0.2719 0.7649 0.048 Uiso 1 calc R . .
H21H H -0.2305 0.2979 0.8362 0.048 Uiso 1 calc R . .
C215 C -0.1567(16) 0.2180(13) 0.8280(11) 0.034(5) Uiso 1 d . . .
H21I H -0.2132 0.1587 0.8040 0.041 Uiso 1 calc R . .
H21J H -0.1489 0.2309 0.8777 0.041 Uiso 1 calc R . .
N216 N -0.0567(17) 0.2177(14) 0.7990(12) 0.038(6) Uiso 1 d . . .
H21K H -0.0668 0.1947 0.7519 0.045 Uiso 1 calc R . .
H21L H -0.0326 0.1848 0.8143 0.045 Uiso 1 calc R . .
C217 C -0.0879(19) 0.4265(15) 0.7974(12) 0.027(6) Uiso 1 d . . .
H21M H -0.0573 0.4920 0.8263 0.032 Uiso 1 calc R . .
H21N H -0.1570 0.4106 0.7787 0.032 Uiso 1 calc R . .
C218 C -0.0307(15) 0.4076(13) 0.7384(10) 0.018(5) Uiso 1 d . . .
H21O H -0.0694 0.3466 0.7030 0.021 Uiso 1 calc R . .
H21P H -0.0186 0.4524 0.7172 0.021 Uiso 1 calc R . .
N219 N 0.0639(16) 0.4136(13) 0.7656(11) 0.028(5) Uiso 1 d . . .
H21Q H 0.1086 0.4731 0.7857 0.034 Uiso 1 calc R . .
H21R H 0.0899 0.3837 0.7308 0.034 Uiso 1 calc R . .
N220 N 0.0600(15) 0.0313(12) 1.0875(10) 0.021(5) Uiso 1 d . . .
C221 C 0.0006(16) 0.0696(13) 1.1266(11) 0.021(5) Uiso 1 d . . .
H22A H -0.0019 0.0599 1.1701 0.026 Uiso 1 calc R . .
H22B H -0.0679 0.0401 1.1011 0.026 Uiso 1 calc R . .
C222 C 0.0467(18) 0.1775(14) 1.1429(12) 0.034(6) Uiso 1 d . . .
H22C H 0.0047 0.2054 1.1693 0.041 Uiso 1 calc R . .
H22D H 0.1147 0.2082 1.1694 0.041 Uiso 1 calc R . .
N223 N 0.0482(14) 0.1839(11) 1.0744(9) 0.021(4) Uiso 1 d . . .
H22E H 0.0871 0.2418 1.0782 0.026 Uiso 1 calc R . .
H22F H -0.0149 0.1667 1.0534 0.026 Uiso 1 calc R . .
C224 C 0.1461(16) 0.0491(14) 1.1326(11) 0.018(5) Uiso 1 d . . .
H22G H 0.1315 -0.0021 1.1472 0.021 Uiso 1 calc R . .
H22H H 0.1601 0.1041 1.1741 0.021 Uiso 1 calc R . .
C225 C 0.240(2) 0.0623(17) 1.0967(14) 0.050(8) Uiso 1 d . . .
H22I H 0.3004 0.0888 1.1311 0.059 Uiso 1 calc R . .
H22J H 0.2345 0.0034 1.0632 0.059 Uiso 1 calc R . .
N226 N 0.2457(14) 0.1218(11) 1.0627(9) 0.018(4) Uiso 1 d . . .
H22K H 0.2865 0.1167 1.0302 0.022 Uiso 1 calc R . .
H22L H 0.2722 0.1807 1.0939 0.022 Uiso 1 calc R . .
C227 C 0.0034(12) -0.0630(10) 1.0467(8) 0.007(3) Uiso 1 d . . .
H22M H 0.0496 -0.0927 1.0355 0.009 Uiso 1 calc R . .
H22N H -0.0419 -0.0904 1.0745 0.009 Uiso 1 calc R . .
C228 C -0.0534(18) -0.0818(16) 0.9848(12) 0.036(7) Uiso 1 d . . .
H22O H -0.1136 -0.0710 0.9954 0.043 Uiso 1 calc R . .
H22P H -0.0753 -0.1465 0.9553 0.043 Uiso 1 calc R . .
N229 N 0.0032(15) -0.0247(12) 0.9454(10) 0.030(5) Uiso 1 d . . .
H22Q H -0.0386 -0.0105 0.9240 0.036 Uiso 1 calc R . .
H22R H 0.0315 -0.0553 0.9129 0.036 Uiso 1 calc R . .
N230 N 0.7153(17) 0.2816(14) 1.0521(11) 0.044(6) Uiso 1 d . . .
C231 C 0.707(2) 0.2217(16) 1.0895(13) 0.032(7) Uiso 1 d . . .
H23A H 0.7738 0.2269 1.1035 0.038 Uiso 1 calc R . .
H23B H 0.6659 0.1580 1.0594 0.038 Uiso 1 calc R . .
C232 C 0.6605(17) 0.2492(15) 1.1517(12) 0.034(6) Uiso 1 d . . .
H23C H 0.7004 0.3133 1.1814 0.041 Uiso 1 calc R . .
H23D H 0.6566 0.2116 1.1783 0.041 Uiso 1 calc R . .
N233 N 0.5567(15) 0.2355(13) 1.1266(10) 0.024(5) Uiso 1 d . . .
H23E H 0.5307 0.2647 1.1618 0.029 Uiso 1 calc R . .
H23F H 0.5146 0.1751 1.1075 0.029 Uiso 1 calc R . .
C234 C 0.7978(16) 0.3736(12) 1.0861(10) 0.028(5) Uiso 1 d . . .
H23G H 0.8589 0.3750 1.0667 0.034 Uiso 1 calc R . .
H23H H 0.8117 0.3884 1.1358 0.034 Uiso 1 calc R . .
C235 C 0.7678(14) 0.4416(12) 1.0746(10) 0.026(5) Uiso 1 d . . .
H23I H 0.8155 0.5036 1.1041 0.032 Uiso 1 calc R . .
H23J H 0.7685 0.4352 1.0263 0.032 Uiso 1 calc R . .
N236 N 0.6727(15) 0.4274(12) 1.0903(11) 0.026(5) Uiso 1 d . . .
H23K H 0.6479 0.4583 1.0732 0.032 Uiso 1 calc R . .
H23L H 0.6760 0.4496 1.1371 0.032 Uiso 1 calc R . .
C237 C 0.7116(18) 0.2233(15) 0.9743(12) 0.040(7) Uiso 1 d . . .
H23M H 0.7365 0.2641 0.9493 0.048 Uiso 1 calc R . .
H23N H 0.7558 0.1922 0.9717 0.048 Uiso 1 calc R . .
C238 C 0.6078(15) 0.1539(13) 0.9399(11) 0.027(5) Uiso 1 d . . .
H23O H 0.6056 0.1289 0.8897 0.032 Uiso 1 calc R . .
H23P H 0.5894 0.1036 0.9559 0.032 Uiso 1 calc R . .
N239 N 0.5403(17) 0.1934(13) 0.9552(11) 0.031(5) Uiso 1 d . . .
H23Q H 0.4787 0.1497 0.9526 0.037 Uiso 1 calc R . .
H23R H 0.5353 0.2165 0.9230 0.037 Uiso 1 calc R . .
N240 N 0.5538(15) 0.6169(12) 0.8042(10) 0.021(5) Uiso 1 d . . .
C241 C 0.6219(17) 0.5723(14) 0.7641(12) 0.027(6) Uiso 1 d . . .
H24A H 0.6277 0.5812 0.7203 0.033 Uiso 1 calc R . .
H24B H 0.6892 0.6028 0.7915 0.033 Uiso 1 calc R . .
C242 C 0.5848(15) 0.4819(11) 0.7507(9) 0.016(4) Uiso 1 d . . .
H24C H 0.6346 0.4587 0.7320 0.020 Uiso 1 calc R . .
H24D H 0.5246 0.4497 0.7154 0.020 Uiso 1 calc R . .
N243 N 0.5598(16) 0.4622(13) 0.8121(10) 0.034(5) Uiso 1 d . . .
H24E H 0.6150 0.4674 0.8363 0.040 Uiso 1 calc R . .
H24F H 0.5117 0.4044 0.7999 0.040 Uiso 1 calc R . .
C244 C 0.4635(17) 0.6008(15) 0.7597(13) 0.028(6) Uiso 1 d . . .
H24G H 0.4794 0.6507 0.7434 0.034 Uiso 1 calc R . .
H24H H 0.4446 0.5438 0.7191 0.034 Uiso 1 calc R . .
C245 C 0.3803(14) 0.5955(11) 0.7973(9) 0.009(4) Uiso 1 d . . .
H24I H 0.3200 0.5800 0.7665 0.011 Uiso 1 calc R . .
H24J H 0.3957 0.6543 0.8354 0.011 Uiso 1 calc R . .
N246 N 0.3637(14) 0.5230(12) 0.8251(10) 0.024(5) Uiso 1 d . . .
H24K H 0.3395 0.4666 0.7903 0.029 Uiso 1 calc R . .
H24L H 0.3202 0.5239 0.8560 0.029 Uiso 1 calc R . .
C247 C 0.6093(19) 0.7205(16) 0.8430(13) 0.047(7) Uiso 1 d . . .
H24M H 0.5623 0.7483 0.8593 0.057 Uiso 1 calc R . .
H24N H 0.6493 0.7491 0.8135 0.057 Uiso 1 calc R . .
C248 C 0.6806(14) 0.7300(11) 0.9077(9) 0.009(4) Uiso 1 d . . .
H24O H 0.7317 0.7074 0.8914 0.011 Uiso 1 calc R . .
H24P H 0.7141 0.7937 0.9403 0.011 Uiso 1 calc R . .
N249 N 0.6122(12) 0.6741(9) 0.9399(8) 0.009(4) Uiso 1 d . . .
H24Q H 0.5822 0.7072 0.9684 0.011 Uiso 1 calc R . .
H24R H 0.6481 0.6604 0.9665 0.011 Uiso 1 calc R . .
C31 C -0.0543(17) -0.3059(14) 0.8952(12) 0.028(6) Uiso 1 d . . .
N31 N -0.1013(16) -0.3267(13) 0.9358(10) 0.036(5) Uiso 1 d . . .
C32 C -0.084(2) -0.2301(17) 0.8033(14) 0.042(7) Uiso 1 d . . .
N32 N -0.1380(17) -0.1992(14) 0.7989(12) 0.036(6) Uiso 1 d . . .
C33 C 0.0496(14) -0.2802(11) 0.7387(9) 0.019(5) Uiso 1 d . . .
N33 N 0.0833(11) -0.2737(9) 0.6878(8) 0.027(4) Uiso 1 d . . .
C34 C 0.0874(16) -0.3454(13) 0.8269(11) 0.019(5) Uiso 1 d . . .
N34 N 0.1371(15) -0.3795(12) 0.8367(9) 0.024(5) Uiso 1 d . . .
C35 C -0.1034(15) -0.4036(13) 0.7546(10) 0.014(5) Uiso 1 d . . .
N35 N -0.1718(16) -0.4727(13) 0.7199(11) 0.027(5) Uiso 1 d . . .
C36 C 0.1033(16) -0.1740(13) 0.8737(10) 0.013(5) Uiso 1 d . . .
N36 N 0.1663(14) -0.1064(11) 0.9075(9) 0.020(4) Uiso 1 d . . .
C41 C 0.6679(17) -0.4990(13) 0.4376(10) 0.020(5) Uiso 1 d . . .
N41 N 0.6368(14) -0.5169(11) 0.4819(10) 0.021(4) Uiso 1 d . . .
C42 C 0.6465(18) -0.3968(15) 0.3673(12) 0.024(6) Uiso 1 d . . .
N42 N 0.5899(13) -0.3589(11) 0.3765(9) 0.031(5) Uiso 1 d . . .
C43 C 0.7620(17) -0.4402(14) 0.2820(11) 0.025(5) Uiso 1 d . . .
N43 N 0.7957(11) -0.4361(10) 0.2311(7) 0.029(4) Uiso 1 d . . .
C44 C 0.7954(19) -0.5453(16) 0.3466(12) 0.033(6) Uiso 1 d . . .
N44 N 0.8293(17) -0.5968(14) 0.3366(11) 0.045(6) Uiso 1 d . . .
C45 C 0.6043(18) -0.5694(15) 0.2914(12) 0.031(6) Uiso 1 d . . .
N45 N 0.5366(15) -0.6294(12) 0.2545(10) 0.031(5) Uiso 1 d . . .
C46 C 0.8254(18) -0.3742(15) 0.4157(12) 0.032(6) Uiso 1 d . . .
N46 N 0.8975(17) -0.3102(14) 0.4545(12) 0.035(6) Uiso 1 d . . .
C51 C -0.1507(17) 0.0968(14) 0.6113(11) 0.027(6) Uiso 1 d . . .
N51 N -0.1727(13) 0.0646(11) 0.6535(8) 0.041(5) Uiso 1 d . . .
C52 C -0.1678(15) 0.1963(12) 0.5483(9) 0.010(4) Uiso 1 d . . .
N52 N -0.2147(13) 0.2379(10) 0.5556(8) 0.018(4) Uiso 1 d . . .
C53 C -0.0463(16) 0.1546(13) 0.4612(11) 0.020(5) Uiso 1 d . . .
N53 N -0.0191(18) 0.1670(15) 0.4140(12) 0.045(6) Uiso 1 d . . .
C54 C -0.0226(17) 0.0483(14) 0.5219(12) 0.019(5) Uiso 1 d . . .
N54 N 0.0123(12) 0.0018(10) 0.5205(8) 0.023(4) Uiso 1 d . . .
C55 C -0.2193(14) 0.0173(11) 0.4716(9) 0.007(4) Uiso 1 d . . .
N55 N -0.2845(15) -0.0402(12) 0.4351(10) 0.022(5) Uiso 1 d . . .
C56 C 0.0187(14) 0.2248(12) 0.5947(9) 0.013(4) Uiso 1 d . . .
N56 N 0.0879(14) 0.2785(11) 0.6300(9) 0.024(4) Uiso 1 d . . .
C61 C 0.5515(15) 0.9228(12) 0.1567(10) 0.025(5) Uiso 1 d . . .
N61 N 0.5061(12) 0.9098(10) 0.1972(8) 0.031(4) Uiso 1 d . . .
C62 C 0.5386(18) 1.0008(14) 0.0646(12) 0.025(6) Uiso 1 d . . .
N62 N 0.4835(18) 1.0275(14) 0.0590(11) 0.042(6) Uiso 1 d . . .
C63 C 0.6836(17) 0.9632(13) -0.0015(11) 0.024(5) Uiso 1 d . . .
N63 N 0.7092(16) 0.9670(13) -0.0519(11) 0.038(6) Uiso 1 d . . .
C64 C 0.7052(14) 0.8831(11) 0.0867(9) 0.006(4) Uiso 1 d . . .
N64 N 0.7507(17) 0.8457(13) 0.0932(11) 0.032(6) Uiso 1 d . . .
C65 C 0.517(2) 0.8278(17) 0.0168(14) 0.033(7) Uiso 1 d . . .
N65 N 0.4585(17) 0.7579(14) -0.0195(11) 0.038(6) Uiso 1 d . . .
C66 C 0.7290(18) 1.0577(15) 0.1337(12) 0.027(6) Uiso 1 d . . .
N66 N 0.7861(17) 1.1210(14) 0.1682(11) 0.032(5) Uiso 1 d . . .
O711 O 0.3181(15) 0.5139(12) 0.5027(10) 0.047(5) Uiso 1 d . . .
S712 S 0.2955(6) 0.4648(4) 0.4271(4) 0.0347(17) Uiso 1 d . . .
C713 C 0.317(2) 0.549(2) 0.3969(16) 0.064(9) Uiso 1 d . . .
H71A H 0.2631 0.5691 0.4038 0.095 Uiso 1 calc R . .
H71B H 0.3209 0.5265 0.3479 0.095 Uiso 1 calc R . .
H71C H 0.3801 0.6007 0.4217 0.095 Uiso 1 calc R . .
C714 C 0.394(2) 0.4378(18) 0.4088(13) 0.062(8) Uiso 1 d . . .
H71D H 0.3865 0.3866 0.4210 0.093 Uiso 1 calc R . .
H71E H 0.4555 0.4899 0.4350 0.093 Uiso 1 calc R . .
H71F H 0.3967 0.4214 0.3597 0.093 Uiso 1 calc R . .
O721 O 0.2972(12) 0.1303(10) 0.3852(8) 0.025(4) Uiso 1 d . . .
S722 S 0.3238(6) 0.1799(4) 0.4628(4) 0.0348(18) Uiso 1 d . . .
C723 C 0.2193(16) 0.2065(14) 0.4942(11) 0.036(5) Uiso 1 d . . .
H72A H 0.2137 0.2508 0.4777 0.054 Uiso 1 calc R . .
H72B H 0.2309 0.2317 0.5444 0.054 Uiso 1 calc R . .
H72C H 0.1577 0.1512 0.4772 0.054 Uiso 1 calc R . .
C724 C 0.3027(17) 0.0964(13) 0.4979(11) 0.025(5) Uiso 1 d . . .
H72D H 0.3528 0.0719 0.4874 0.037 Uiso 1 calc R . .
H72E H 0.2365 0.0475 0.4780 0.037 Uiso 1 calc R . .
H72F H 0.3073 0.1238 0.5477 0.037 Uiso 1 calc R . .
O731 O 0.1696(13) -0.1328(11) 0.1551(8) 0.050(5) Uiso 1 d . . .
S732 S 0.1895(5) -0.2006(4) 0.1102(3) 0.0237(15) Uiso 0.67 d P . .
C733 C 0.3104(15) -0.1514(12) 0.0965(10) 0.055(5) Uiso 1 d . . .
C734 C 0.136(2) -0.244(2) 0.0224(16) 0.118(10) Uiso 1 d . . .
S735 S 0.1808(8) -0.1633(7) 0.0853(5) 0.015(2) Uiso 0.33 d P . .
O741 O 0.4852(15) 0.0073(12) 0.6967(10) 0.052(5) Uiso 1 d . . .
S742 S 0.4837(7) 0.0824(6) 0.6755(5) 0.036(2) Uiso 0.67 d P . .
C743 C 0.5436(15) 0.0666(13) 0.5979(10) 0.039(5) Uiso 1 d . . .
C744 C 0.5952(17) 0.1709(14) 0.7325(11) 0.059(6) Uiso 1 d . . .
S745 S 0.5774(9) 0.0889(7) 0.6892(6) 0.010(2) Uiso 0.33 d P . .
O751 O 0.4605(12) -0.2226(10) 0.7419(8) 0.039(4) Uiso 1 d . . .
S752 S 0.3973(6) -0.1636(5) 0.7739(4) 0.0349(19) Uiso 0.67 d P . .
C753 C 0.4923(12) -0.0590(10) 0.8317(8) 0.036(4) Uiso 1 d . . .
C754 C 0.3414(17) -0.1972(14) 0.8398(11) 0.065(6) Uiso 1 d . . .
S755 S 0.449(3) -0.163(2) 0.8050(18) 0.117(11) Uiso 0.33 d P . .
O761 O 0.1452(15) -0.3526(12) 0.1971(10) 0.049(5) Uiso 1 d . . .
S762 S 0.1276(7) -0.4273(5) 0.2247(4) 0.032(2) Uiso 0.67 d P . .
C763 C 0.0500(18) -0.4086(15) 0.2929(12) 0.058(7) Uiso 1 d . . .
C764 C 0.053(2) -0.534(2) 0.1702(16) 0.109(10) Uiso 1 d . . .
S765 S 0.0263(19) -0.4568(16) 0.1916(13) 0.079(8) Uiso 0.33 d P . .
O1 O 0.6137(15) 0.3292(12) 0.8838(10) 0.068(6) Uiso 1 d . . .
O2 O -0.0060(14) 0.3020(12) 0.9984(9) 0.061(5) Uiso 1 d . . .
O3 O 0.9103(14) -0.6910(12) 0.2313(10) 0.038(5) Uiso 1 d . . .
O4 O 0.3625(13) 1.0381(11) -0.0416(9) 0.034(4) Uiso 1 d . . .
O5 O 0.2631(12) -0.3898(10) 0.9326(8) 0.027(4) Uiso 1 d . . .
O6 O 0.2858(13) 0.3700(10) 0.6867(9) 0.030(4) Uiso 1 d . . .
O7 O 0.8372(14) 0.9649(11) -0.1458(9) 0.035(5) Uiso 1 d . . .
O8 O 0.5147(12) 0.2747(10) 0.6062(8) 0.030(4) Uiso 1 d . . .
O9 O 0.1047(13) -0.6336(10) 0.2843(9) 0.035(4) Uiso 1 d . . .
O10 O -0.2225(13) -0.3169(11) 1.0367(9) 0.033(5) Uiso 1 d . . .
O11 O -0.2911(14) -0.6609(11) 0.6608(10) 0.037(5) Uiso 1 d . . .
O12 O 0.3477(14) 0.4316(11) 0.5851(9) 0.045(5) Uiso 1 d . . .
O13 O 0.0904(11) -0.7837(9) 0.3085(7) 0.033(4) Uiso 1 d . . .
O14 O 0.2627(15) 0.2123(12) 0.2977(10) 0.054(6) Uiso 1 d . . .
O15 O -0.3580(11) -0.4783(9) 1.0096(7) 0.043(4) Uiso 1 d . . .
O16 O 0.9786(10) 1.1430(8) -0.1022(7) 0.035(3) Uiso 1 d . . .
O17 O 0.5428(13) -0.5557(11) 0.5866(9) 0.051(5) Uiso 1 d . . .
O18 O 0.3787(12) 0.2573(10) 0.6946(8) 0.033(4) Uiso 1 d . . .
O19 O 0.2442(13) -0.6128(10) 0.1981(9) 0.035(4) Uiso 1 d . . .
O20 O 0.3159(9) -0.1852(8) 0.6407(6) 0.052(3) Uiso 1 d . . .
O21 O 0.3300(13) 0.2788(10) 1.2006(9) 0.029(4) Uiso 1 d . . .
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C15 Fe1 C14 88.2(10) . . ?
C15 Fe1 C11 94.0(9) . . ?
C14 Fe1 C11 85.7(9) . . ?
C15 Fe1 C13 90.4(9) . . ?
C14 Fe1 C13 90.9(9) . . ?
C11 Fe1 C13 174.4(10) . . ?
C15 Fe1 C12 92.7(10) . . ?
C14 Fe1 C12 179.1(13) . . ?
C11 Fe1 C12 94.3(9) . . ?
C13 Fe1 C12 89.1(9) . . ?
C15 Fe1 C16 177.0(12) . . ?
C14 Fe1 C16 89.1(9) . . ?
C11 Fe1 C16 86.9(8) . . ?
C13 Fe1 C16 88.6(8) . . ?
C12 Fe1 C16 90.0(9) . . ?
C23 Fe2 C24 93.3(9) . . ?
C23 Fe2 C26 91.8(9) . . ?
C24 Fe2 C26 97.3(10) . . ?
C23 Fe2 C22 87.8(9) . . ?
C24 Fe2 C22 177.3(13) . . ?
C26 Fe2 C22 85.1(10) . . ?
C23 Fe2 C25 87.2(9) . . ?
C24 Fe2 C25 84.9(9) . . ?
C26 Fe2 C25 177.6(12) . . ?
C22 Fe2 C25 92.7(10) . . ?
C23 Fe2 C21 177.8(11) . . ?
C24 Fe2 C21 88.1(9) . . ?
C26 Fe2 C21 89.6(10) . . ?
C22 Fe2 C21 90.7(9) . . ?
C25 Fe2 C21 91.3(10) . . ?
C33 Fe3 C35 87.1(8) . . ?
C33 Fe3 C31 177.8(9) . . ?
C35 Fe3 C31 92.8(9) . . ?
C33 Fe3 C32 89.0(10) . . ?
C35 Fe3 C32 89.3(10) . . ?
C31 Fe3 C32 93.2(10) . . ?
C33 Fe3 C34 89.1(9) . . ?
C35 Fe3 C34 94.0(9) . . ?
C31 Fe3 C34 88.7(9) . . ?
C32 Fe3 C34 176.0(11) . . ?
C33 Fe3 C36 90.7(8) . . ?
C35 Fe3 C36 177.6(9) . . ?
C31 Fe3 C36 89.4(9) . . ?
C32 Fe3 C36 89.9(10) . . ?
C34 Fe3 C36 86.7(8) . . ?
C46 Fe4 C43 90.1(10) . . ?
C46 Fe4 C42 90.4(10) . . ?
C43 Fe4 C42 86.2(9) . . ?
C46 Fe4 C45 175.7(10) . . ?
C43 Fe4 C45 85.9(9) . . ?
C42 Fe4 C45 88.0(10) . . ?
C46 Fe4 C41 88.6(10) . . ?
C43 Fe4 C41 177.2(8) . . ?
C42 Fe4 C41 91.3(9) . . ?
C45 Fe4 C41 95.4(9) . . ?
C46 Fe4 C44 87.3(10) . . ?
C43 Fe4 C44 92.0(9) . . ?
C42 Fe4 C44 177.1(10) . . ?
C45 Fe4 C44 94.1(10) . . ?
C41 Fe4 C44 90.5(9) . . ?
C52 Fe5 C53 90.1(8) . . ?
C52 Fe5 C51 86.2(8) . . ?
C53 Fe5 C51 174.6(9) . . ?
C52 Fe5 C54 176.3(9) . . ?
C53 Fe5 C54 89.5(9) . . ?
C51 Fe5 C54 93.9(9) . . ?
C52 Fe5 C55 89.7(8) . . ?
C53 Fe5 C55 93.3(8) . . ?
C51 Fe5 C55 90.6(9) . . ?
C54 Fe5 C55 94.0(8) . . ?
C52 Fe5 C56 89.2(8) . . ?
C53 Fe5 C56 86.0(8) . . ?
C51 Fe5 C56 90.0(9) . . ?
C54 Fe5 C56 87.2(8) . . ?
C55 Fe5 C56 178.6(7) . . ?
C65 Fe6 C62 89.3(10) . . ?
C65 Fe6 C64 91.8(9) . . ?
C62 Fe6 C64 178.4(9) . . ?
C65 Fe6 C63 92.7(10) . . ?
C62 Fe6 C63 88.9(9) . . ?
C64 Fe6 C63 89.8(8) . . ?
C65 Fe6 C66 177.5(11) . . ?
C62 Fe6 C66 91.7(9) . . ?
C64 Fe6 C66 87.1(8) . . ?
C63 Fe6 C66 85.0(9) . . ?
C65 Fe6 C61 88.2(10) . . ?
C62 Fe6 C61 88.9(9) . . ?
C64 Fe6 C61 92.4(7) . . ?
C63 Fe6 C61 177.6(8) . . ?
C66 Fe6 C61 94.1(9) . . ?
N11 Cu11 N113 99.5(8) . . ?
N11 Cu11 N119 94.9(9) . . ?
N113 Cu11 N119 112.3(9) . . ?
N11 Cu11 N110 174.1(8) . . ?
N113 Cu11 N110 85.2(7) . . ?
N119 Cu11 N110 80.0(8) . . ?
N11 Cu11 N116 95.7(8) . . ?
N113 Cu11 N116 116.0(8) . . ?
N119 Cu11 N116 127.7(8) . . ?
N110 Cu11 N116 85.3(6) . . ?
N12 Cu12 N126 98.7(7) . . ?
N12 Cu12 N123 93.8(7) . . ?
N126 Cu12 N123 143.7(6) . . ?
N12 Cu12 N120 170.8(7) . . ?
N126 Cu12 N120 84.8(6) . . ?
N123 Cu12 N120 88.2(6) . . ?
N12 Cu12 N129 96.5(7) . . ?
N126 Cu12 N129 102.5(7) . . ?
N123 Cu12 N129 109.7(6) . . ?
N120 Cu12 N129 74.4(6) . . ?
N13 Cu13 N139 98.3(7) . . ?
N13 Cu13 N130 179.1(7) . . ?
N139 Cu13 N130 81.0(7) . . ?
N13 Cu13 N133 94.0(7) . . ?
N139 Cu13 N133 128.5(7) . . ?
N130 Cu13 N133 86.8(7) . . ?
N13 Cu13 N136 98.0(7) . . ?
N139 Cu13 N136 116.4(8) . . ?
N130 Cu13 N136 82.0(7) . . ?
N133 Cu13 N136 111.0(8) . . ?
N14 Cu14 N143 90.5(6) . . ?
N14 Cu14 N140 178.1(7) . . ?
N143 Cu14 N140 89.3(6) . . ?
N14 Cu14 N149 99.6(7) . . ?
N143 Cu14 N149 130.7(7) . . ?
N140 Cu14 N149 81.9(7) . . ?
N14 Cu14 N146 101.0(6) . . ?
N143 Cu14 N146 118.5(5) . . ?
N140 Cu14 N146 77.5(6) . . ?
N149 Cu14 N146 106.7(6) . . ?
N15 Cu15 N159 94.5(8) . . ?
N15 Cu15 N150 174.5(8) . . ?
N159 Cu15 N150 85.2(8) . . ?
N15 Cu15 N156 92.8(8) . . ?
N159 Cu15 N156 134.3(8) . . ?
N150 Cu15 N156 83.5(7) . . ?
N15 Cu15 N153 100.7(8) . . ?
N159 Cu15 N153 111.3(9) . . ?
N150 Cu15 N153 84.4(8) . . ?
N156 Cu15 N153 111.4(8) . . ?
N16 Cu16 N163 99.6(8) . . ?
N16 Cu16 N166 91.9(7) . . ?
N163 Cu16 N166 131.7(8) . . ?
N16 Cu16 N160 175.5(8) . . ?
N163 Cu16 N160 82.7(8) . . ?
N166 Cu16 N160 83.7(8) . . ?
N16 Cu16 N169 101.1(7) . . ?
N163 Cu16 N169 111.8(9) . . ?
N166 Cu16 N169 111.6(7) . . ?
N160 Cu16 N169 81.5(8) . . ?
N21 Cu21 N210 168.6(7) . . ?
N21 Cu21 N216 94.7(8) . . ?
N210 Cu21 N216 85.5(8) . . ?
N21 Cu21 N213 89.7(8) . . ?
N210 Cu21 N213 82.1(8) . . ?
N216 Cu21 N213 134.6(9) . . ?
N21 Cu21 N219 106.7(8) . . ?
N210 Cu21 N219 83.5(7) . . ?
N216 Cu21 N219 113.5(9) . . ?
N213 Cu21 N219 108.2(8) . . ?
N22 Cu22 N226 94.2(7) . . ?
N22 Cu22 N229 95.4(7) . . ?
N226 Cu22 N229 134.3(7) . . ?
N22 Cu22 N220 178.1(7) . . ?
N226 Cu22 N220 85.4(7) . . ?
N229 Cu22 N220 86.2(7) . . ?
N22 Cu22 N223 94.8(6) . . ?
N226 Cu22 N223 112.9(7) . . ?
N229 Cu22 N223 110.6(8) . . ?
N220 Cu22 N223 83.7(7) . . ?
N23 Cu23 N236 92.4(8) . . ?
N23 Cu23 N239 93.7(8) . . ?
N236 Cu23 N239 135.2(9) . . ?
N23 Cu23 N230 171.1(8) . . ?
N236 Cu23 N230 81.8(8) . . ?
N239 Cu23 N230 85.8(9) . . ?
N23 Cu23 N233 104.5(8) . . ?
N236 Cu23 N233 112.2(8) . . ?
N239 Cu23 N233 109.0(8) . . ?
N230 Cu23 N233 84.0(8) . . ?
N24 Cu24 N249 97.9(7) . . ?
N24 Cu24 N240 175.0(7) . . ?
N249 Cu24 N240 83.6(7) . . ?
N24 Cu24 N246 91.0(7) . . ?
N249 Cu24 N246 133.8(7) . . ?
N240 Cu24 N246 84.6(8) . . ?
N24 Cu24 N243 100.0(7) . . ?
N249 Cu24 N243 114.6(7) . . ?
N240 Cu24 N243 83.7(7) . . ?
N246 Cu24 N243 108.2(8) . . ?
N11 C11 Fe1 172.6(18) . . ?
C11 N11 Cu11 169.8(19) . . ?
N12 C12 Fe1 175(2) . . ?
C12 N12 Cu12 160(2) . . ?
N13 C13 Fe1 170.8(18) . . ?
C13 N13 Cu13 176.8(17) . . ?
N14 C14 Fe1 179(2) . . ?
C14 N14 Cu14 150.4(18) . . ?
N15 C15 Fe1 176(2) . . ?
C15 N15 Cu15 172.2(19) . . ?
N16 C16 Fe1 174.9(18) . . ?
C16 N16 Cu16 174.6(17) . . ?
C117 N110 C114 105.8(15) . . ?
C117 N110 C111 110.8(18) . . ?
C114 N110 C111 109.8(17) . . ?
C117 N110 Cu11 116.8(14) . . ?
C114 N110 Cu11 107.5(12) . . ?
C111 N110 Cu11 106.1(12) . . ?
N110 C111 C112 112(2) . . ?
C111 C112 N113 105(2) . . ?
C112 N113 Cu11 109.3(14) . . ?
N110 C114 C115 114.0(17) . . ?
C114 C115 N116 109.6(17) . . ?
C115 N116 Cu11 105.9(13) . . ?
N110 C117 C118 108.9(16) . . ?
C117 C118 N119 110.9(17) . . ?
C118 N119 Cu11 107.2(15) . . ?
C127 N120 C124 120.1(16) . . ?
C127 N120 C121 112.5(16) . . ?
C124 N120 C121 95.3(12) . . ?
C127 N120 Cu12 121.8(14) . . ?
C124 N120 Cu12 101.1(11) . . ?
C121 N120 Cu12 101.6(10) . . ?
C122 C121 N120 114.6(15) . . ?
C121 C122 N123 111.3(17) . . ?
C122 N123 Cu12 104.2(10) . . ?
C125 C124 N120 101.7(14) . . ?
C124 C125 N126 111.4(15) . . ?
C125 N126 Cu12 106.9(11) . . ?
N120 C127 C128 109.1(18) . . ?
N129 C128 C127 107.9(15) . . ?
C128 N129 Cu12 107.3(12) . . ?
C134 N130 C137 108.7(16) . . ?
C134 N130 C131 110.2(15) . . ?
C137 N130 C131 116.3(13) . . ?
C134 N130 Cu13 110.9(12) . . ?
C137 N130 Cu13 110.2(12) . . ?
C131 N130 Cu13 100.5(10) . . ?
C132 C131 N130 111.9(13) . . ?
N133 C132 C131 105.7(15) . . ?
C132 N133 Cu13 112.4(13) . . ?
N130 C134 C135 108.6(18) . . ?
N136 C135 C134 109.0(18) . . ?
C135 N136 Cu13 108.4(12) . . ?
C138 C137 N130 106.3(17) . . ?
N139 C138 C137 106.7(18) . . ?
C138 N139 Cu13 111.4(15) . . ?
C144 N140 C147 119.2(15) . . ?
C144 N140 C141 115.4(15) . . ?
C147 N140 C141 99.5(12) . . ?
C144 N140 Cu14 116.9(15) . . ?
C147 N140 Cu14 103.6(11) . . ?
C141 N140 Cu14 99.1(10) . . ?
C142 C141 N140 115.7(13) . . ?
C141 C142 N143 107.3(13) . . ?
C142 N143 Cu14 105.3(8) . . ?
N140 C144 C145 111.5(15) . . ?
N146 C145 C144 104.5(14) . . ?
C145 N146 Cu14 104.8(10) . . ?
N140 C147 C148 105.6(13) . . ?
N149 C148 C147 105.4(16) . . ?
C148 N149 Cu14 114.7(14) . . ?
C154 N150 C157 115.4(17) . . ?
C154 N150 C151 110.7(18) . . ?
C157 N150 C151 116.2(17) . . ?
C154 N150 Cu15 105.2(15) . . ?
C157 N150 Cu15 102.4(13) . . ?
C151 N150 Cu15 105.3(12) . . ?
C152 C151 N150 108.7(17) . . ?
C151 C152 N153 107.0(16) . . ?
C152 N153 Cu15 101.9(11) . . ?
N150 C154 C155 112(2) . . ?
N156 C155 C154 101.1(17) . . ?
C155 N156 Cu15 106.8(13) . . ?
C158 C157 N150 110.1(16) . . ?
C157 C158 N159 107.2(19) . . ?
C158 N159 Cu15 108.8(14) . . ?
C167 N160 C164 112(2) . . ?
C167 N160 C161 106.2(19) . . ?
C164 N160 C161 108.6(17) . . ?
C167 N160 Cu16 112.2(15) . . ?
C164 N160 Cu16 107.2(16) . . ?
C161 N160 Cu16 110.5(14) . . ?
C162 C161 N160 107.3(17) . . ?
N163 C162 C161 111.4(18) . . ?
C162 N163 Cu16 108.2(16) . . ?
N160 C164 C165 109.2(19) . . ?
N166 C165 C164 108(2) . . ?
C165 N166 Cu16 109.9(15) . . ?
N160 C167 C168 110.9(19) . . ?
N169 C168 C167 106.8(16) . . ?
C168 N169 Cu16 113.1(14) . . ?
N21 C21 Fe2 170(2) . . ?
C21 N21 Cu21 158.3(19) . . ?
N22 C22 Fe2 167(2) . . ?
C22 N22 Cu22 148.8(18) . . ?
N23 C23 Fe2 175.9(17) . . ?
C23 N23 Cu23 144.4(17) . . ?
N24 C24 Fe2 176.7(19) . . ?
C24 N24 Cu24 142.3(17) . . ?
N25 C25 Fe2 172(2) . . ?
N26 C26 Fe2 173(2) . . ?
C211 N210 C214 103.5(16) . . ?
C211 N210 C217 116.9(16) . . ?
C214 N210 C217 109.6(17) . . ?
C211 N210 Cu21 108.0(13) . . ?
C214 N210 Cu21 109.3(12) . . ?
C217 N210 Cu21 109.3(13) . . ?
N210 C211 C212 109(2) . . ?
C211 C212 N213 106.3(19) . . ?
C212 N213 Cu21 107.9(15) . . ?
N210 C214 C215 113.2(18) . . ?
C214 C215 N216 105.8(17) . . ?
C215 N216 Cu21 102.0(13) . . ?
N210 C217 C218 112.8(17) . . ?
N219 C218 C217 108.2(17) . . ?
C218 N219 Cu21 108.2(14) . . ?
C221 N220 C227 111.1(17) . . ?
C221 N220 C224 109.1(17) . . ?
C227 N220 C224 113.6(15) . . ?
C221 N220 Cu22 110.2(13) . . ?
C227 N220 Cu22 105.2(12) . . ?
C224 N220 Cu22 107.4(14) . . ?
N220 C221 C222 109.5(18) . . ?
N223 C222 C221 105.1(17) . . ?
C222 N223 Cu22 103.6(12) . . ?
N220 C224 C225 111.9(19) . . ?
N226 C225 C224 107.6(19) . . ?
C225 N226 Cu22 109.9(16) . . ?
C228 C227 N220 115.2(16) . . ?
C227 C228 N229 113.3(19) . . ?
C228 N229 Cu22 105.5(14) . . ?
C231 N230 C234 112.8(19) . . ?
C231 N230 C237 105.6(18) . . ?
C234 N230 C237 119.3(19) . . ?
C231 N230 Cu23 106.5(16) . . ?
C234 N230 Cu23 108.8(13) . . ?
C237 N230 Cu23 102.7(14) . . ?
N230 C231 C232 108.9(19) . . ?
C231 C232 N233 107.2(19) . . ?
C232 N233 Cu23 103.4(14) . . ?
N230 C234 C235 108.9(17) . . ?
N236 C235 C234 109.3(16) . . ?
C235 N236 Cu23 111.2(14) . . ?
C238 C237 N230 112(2) . . ?
N239 C238 C237 110.1(18) . . ?
C238 N239 Cu23 112.7(15) . . ?
C244 N240 C247 106.5(16) . . ?
C244 N240 C241 114.0(17) . . ?
C247 N240 C241 113.0(18) . . ?
C244 N240 Cu24 107.9(14) . . ?
C247 N240 Cu24 109.3(14) . . ?
C241 N240 Cu24 106.0(12) . . ?
C242 C241 N240 111.9(19) . . ?
C241 C242 N243 112.5(17) . . ?
C242 N243 Cu24 107.0(12) . . ?
C245 C244 N240 111.0(19) . . ?
C244 C245 N246 107.3(15) . . ?
C245 N246 Cu24 103.0(12) . . ?
N240 C247 C248 102.9(16) . . ?
N249 C248 C247 104.3(16) . . ?
C248 N249 Cu24 114.0(11) . . ?
N31 C31 Fe3 168(2) . . ?
N32 C32 Fe3 174(2) . . ?
N33 C33 Fe3 179.2(18) . . ?
N34 C34 Fe3 176.0(19) . . ?
N35 C35 Fe3 175.1(19) . . ?
N36 C36 Fe3 178.4(19) . . ?
N41 C41 Fe4 177(2) . . ?
N42 C42 Fe4 169.7(19) . . ?
N43 C43 Fe4 165.8(17) . . ?
N44 C44 Fe4 171(2) . . ?
N45 C45 Fe4 177(2) . . ?
N46 C46 Fe4 179(2) . . ?
N51 C51 Fe5 162.2(18) . . ?
N52 C52 Fe5 175.7(18) . . ?
N53 C53 Fe5 173(2) . . ?
N54 C54 Fe5 170(2) . . ?
N55 C55 Fe5 177.7(18) . . ?
N56 C56 Fe5 174.0(17) . . ?
N61 C61 Fe6 173.6(19) . . ?
N62 C62 Fe6 172(2) . . ?
N63 C63 Fe6 171(2) . . ?
N64 C64 Fe6 176.4(18) . . ?
N65 C65 Fe6 177(2) . . ?
N66 C66 Fe6 176(2) . . ?
O711 S712 C714 103.2(13) . . ?
O711 S712 C713 103.4(13) . . ?
C714 S712 C713 102.7(14) . . ?
O721 S722 C724 106.9(10) . . ?
O721 S722 C723 107.9(10) . . ?
C724 S722 C723 94.9(10) . . ?
S732 O731 S735 42.7(7) . . ?
S735 S732 O731 71.4(9) . . ?
S735 S732 C733 80.2(10) . . ?
O731 S732 C733 106.9(10) . . ?
S735 S732 C734 54.8(12) . . ?
O731 S732 C734 117.0(13) . . ?
C733 S732 C734 94.6(13) . . ?
S732 C733 S735 32.5(5) . . ?
S735 C734 S732 34.5(9) . . ?
S732 S735 O731 65.9(9) . . ?
S732 S735 C734 90.7(14) . . ?
O731 S735 C734 139.2(16) . . ?
S732 S735 C733 67.3(9) . . ?
O731 S735 C733 98.8(11) . . ?
C734 S735 C733 102.1(15) . . ?
S742 O741 S745 51.8(8) . . ?
S745 S742 O741 66.8(9) . . ?
S745 S742 C744 46.4(9) . . ?
O741 S742 C744 96.2(11) . . ?
S745 S742 C743 68.4(9) . . ?
O741 S742 C743 102.7(10) . . ?
C744 S742 C743 94.6(10) . . ?
S745 C743 S742 43.3(6) . . ?
S745 C744 S742 49.1(9) . . ?
C744 S745 S742 84.5(12) . . ?
C744 S745 O741 117.0(14) . . ?
S742 S745 O741 61.4(9) . . ?
C744 S745 C743 115.2(12) . . ?
S742 S745 C743 68.3(9) . . ?
O741 S745 C743 99.9(11) . . ?
S755 O751 S752 37.3(14) . . ?
S755 S752 O751 60.8(19) . . ?
S755 S752 C754 71(2) . . ?
O751 S752 C754 107.6(9) . . ?
S755 S752 C753 59.1(19) . . ?
O751 S752 C753 101.8(9) . . ?
C754 S752 C753 94.9(9) . . ?
S755 C753 S752 33.7(13) . . ?
S755 C754 S752 32.8(12) . . ?
S752 S755 O751 82(2) . . ?
S752 S755 C753 87(2) . . ?
O751 S755 C753 127(2) . . ?
S752 S755 C754 76(2) . . ?
O751 S755 C754 120(2) . . ?
C753 S755 C754 107(2) . . ?
S762 O761 S765 48.1(9) . . ?
S765 S762 O761 80.5(12) . . ?
S765 S762 C764 54.7(13) . . ?
O761 S762 C764 116.0(14) . . ?
S765 S762 C763 71.8(13) . . ?
O761 S762 C763 105.6(11) . . ?
C764 S762 C763 100.9(14) . . ?
S762 C763 S765 44.7(9) . . ?
S765 C764 S762 54.4(14) . . ?
S762 S765 C764 70.9(17) . . ?
S762 S765 O761 51.4(10) . . ?
C764 S765 O761 107(2) . . ?
S762 S765 C763 63.5(12) . . ?
C764 S765 C763 104.9(19) . . ?
O761 S765 C763 87.8(14) . . ?
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 C15 1.84(2) . ?
Fe1 C14 1.91(2) . ?
Fe1 C11 1.926(19) . ?
Fe1 C13 1.931(19) . ?
Fe1 C12 1.93(3) . ?
Fe1 C16 1.97(2) . ?
Fe2 C23 1.846(19) . ?
Fe2 C24 1.88(2) . ?
Fe2 C26 1.89(2) . ?
Fe2 C22 1.90(2) . ?
Fe2 C25 1.93(2) . ?
Fe2 C21 1.99(2) . ?
Fe3 C33 1.828(19) . ?
Fe3 C35 1.91(2) . ?
Fe3 C31 1.93(2) . ?
Fe3 C32 1.96(3) . ?
Fe3 C34 1.96(2) . ?
Fe3 C36 1.97(2) . ?
Fe4 C46 1.84(2) . ?
Fe4 C43 1.91(2) . ?
Fe4 C42 1.91(2) . ?
Fe4 C45 1.92(2) . ?
Fe4 C41 1.99(2) . ?
Fe4 C44 2.00(2) . ?
Fe5 C52 1.899(18) . ?
Fe5 C53 1.90(2) . ?
Fe5 C51 1.92(2) . ?
Fe5 C54 1.95(2) . ?
Fe5 C55 1.978(18) . ?
Fe5 C56 1.981(19) . ?
Fe6 C65 1.92(3) . ?
Fe6 C62 1.93(2) . ?
Fe6 C64 1.959(18) . ?
Fe6 C63 1.97(2) . ?
Fe6 C66 1.98(2) . ?
Fe6 C61 2.05(2) . ?
Cu11 N11 1.94(2) . ?
Cu11 N113 2.04(2) . ?
Cu11 N119 2.07(2) . ?
Cu11 N110 2.071(17) . ?
Cu11 N116 2.141(16) . ?
Cu12 N12 1.959(19) . ?
Cu12 N126 2.025(14) . ?
Cu12 N123 2.033(14) . ?
Cu12 N120 2.042(18) . ?
Cu12 N129 2.193(17) . ?
Cu13 N13 1.996(17) . ?
Cu13 N139 2.023(18) . ?
Cu13 N130 2.033(16) . ?
Cu13 N133 2.073(18) . ?
Cu13 N136 2.110(19) . ?
Cu14 N14 1.947(19) . ?
Cu14 N143 2.027(11) . ?
Cu14 N140 2.07(2) . ?
Cu14 N149 2.131(16) . ?
Cu14 N146 2.140(12) . ?
Cu15 N15 1.92(2) . ?
Cu15 N159 2.06(2) . ?
Cu15 N150 2.061(19) . ?
Cu15 N156 2.072(17) . ?
Cu15 N153 2.13(2) . ?
Cu16 N16 1.951(18) . ?
Cu16 N163 2.03(2) . ?
Cu16 N166 2.030(17) . ?
Cu16 N160 2.08(2) . ?
Cu16 N169 2.160(19) . ?
Cu21 N21 1.932(19) . ?
Cu21 N210 2.055(15) . ?
Cu21 N216 2.07(2) . ?
Cu21 N213 2.08(2) . ?
Cu21 N219 2.127(19) . ?
Cu22 N22 1.960(17) . ?
Cu22 N226 1.985(18) . ?
Cu22 N229 2.06(2) . ?
Cu22 N220 2.069(19) . ?
Cu22 N223 2.176(17) . ?
Cu23 N23 1.99(2) . ?
Cu23 N236 2.02(2) . ?
Cu23 N239 2.04(2) . ?
Cu23 N230 2.09(2) . ?
Cu23 N233 2.161(19) . ?
Cu24 N24 1.970(18) . ?
Cu24 N249 2.008(15) . ?
Cu24 N240 2.037(19) . ?
Cu24 N246 2.101(19) . ?
Cu24 N243 2.142(19) . ?
C11 N11 1.18(3) . ?
C12 N12 1.10(3) . ?
C13 N13 1.12(2) . ?
C14 N14 1.19(3) . ?
C15 N15 1.23(3) . ?
C16 N16 1.08(2) . ?
N110 C117 1.28(2) . ?
N110 C114 1.48(3) . ?
N110 C111 1.51(3) . ?
C111 C112 1.52(3) . ?
C112 N113 1.53(3) . ?
C114 C115 1.50(3) . ?
C115 N116 1.52(3) . ?
C117 C118 1.47(3) . ?
C118 N119 1.59(3) . ?
N120 C127 1.27(2) . ?
N120 C124 1.59(2) . ?
N120 C121 1.69(2) . ?
C121 C122 1.37(3) . ?
C122 N123 1.50(2) . ?
C124 C125 1.46(2) . ?
C125 N126 1.52(2) . ?
C127 C128 1.49(2) . ?
C128 N129 1.43(2) . ?
N130 C134 1.48(3) . ?
N130 C137 1.50(2) . ?
N130 C131 1.66(2) . ?
C131 C132 1.49(2) . ?
C132 N133 1.43(2) . ?
C134 C135 1.49(3) . ?
C135 N136 1.46(3) . ?
C137 C138 1.48(3) . ?
C138 N139 1.42(3) . ?
N140 C144 1.23(2) . ?
N140 C147 1.58(2) . ?
N140 C141 1.63(2) . ?
C141 C142 1.45(2) . ?
C142 N143 1.46(2) . ?
C144 C145 1.52(2) . ?
C145 N146 1.49(2) . ?
C147 C148 1.62(2) . ?
C148 N149 1.37(3) . ?
N150 C154 1.47(3) . ?
N150 C157 1.54(3) . ?
N150 C151 1.58(3) . ?
C151 C152 1.34(2) . ?
C152 N153 1.60(2) . ?
C154 C155 1.52(3) . ?
C155 N156 1.47(3) . ?
C157 C158 1.47(3) . ?
C158 N159 1.48(3) . ?
N160 C167 1.38(3) . ?
N160 C164 1.41(3) . ?
N160 C161 1.51(3) . ?
C161 C162 1.47(3) . ?
C162 N163 1.47(3) . ?
C164 C165 1.54(3) . ?
C165 N166 1.46(3) . ?
C167 C168 1.73(3) . ?
C168 N169 1.31(2) . ?
C21 N21 1.09(2) . ?
C22 N22 1.15(3) . ?
C23 N23 1.22(2) . ?
C24 N24 1.19(2) . ?
C25 N25 1.17(3) . ?
C26 N26 1.15(3) . ?
N210 C211 1.40(3) . ?
N210 C214 1.42(3) . ?
N210 C217 1.49(2) . ?
C211 C212 1.48(3) . ?
C212 N213 1.54(3) . ?
C214 C215 1.49(3) . ?
C215 N216 1.61(3) . ?
C217 C218 1.52(3) . ?
C218 N219 1.46(3) . ?
N220 C221 1.40(3) . ?
N220 C227 1.44(2) . ?
N220 C224 1.45(3) . ?
C221 C222 1.63(3) . ?
C222 N223 1.49(3) . ?
C224 C225 1.56(3) . ?
C225 N226 1.44(3) . ?
C227 C228 1.42(3) . ?
C228 N229 1.53(3) . ?
N230 C231 1.49(3) . ?
N230 C234 1.49(3) . ?
N230 C237 1.59(3) . ?
C231 C232 1.50(3) . ?
C232 N233 1.52(3) . ?
C234 C235 1.51(2) . ?
C235 N236 1.40(3) . ?
C237 C238 1.51(3) . ?
C238 N239 1.40(3) . ?
N240 C244 1.51(3) . ?
N240 C247 1.55(3) . ?
N240 C241 1.58(3) . ?
C241 C242 1.37(2) . ?
C242 N243 1.47(3) . ?
C244 C245 1.46(3) . ?
C245 N246 1.51(2) . ?
C247 C248 1.65(3) . ?
C248 N249 1.47(2) . ?
C31 N31 1.18(3) . ?
C32 N32 1.15(3) . ?
C33 N33 1.21(2) . ?
C34 N34 1.16(2) . ?
C35 N35 1.20(3) . ?
C36 N36 1.15(3) . ?
C41 N41 1.13(3) . ?
C42 N42 1.23(3) . ?
C43 N43 1.20(3) . ?
C44 N44 1.15(3) . ?
C45 N45 1.15(3) . ?
C46 N46 1.22(3) . ?
C51 N51 1.20(3) . ?
C52 N52 1.16(2) . ?
C53 N53 1.14(3) . ?
C54 N54 1.11(2) . ?
C55 N55 1.11(2) . ?
C56 N56 1.11(2) . ?
C61 N61 1.12(2) . ?
C62 N62 1.11(3) . ?
C63 N63 1.15(3) . ?
C64 N64 1.14(2) . ?
C65 N65 1.16(3) . ?
C66 N66 1.08(3) . ?
O711 S712 1.48(2) . ?
S712 C714 1.70(3) . ?
S712 C713 1.73(3) . ?
O721 S722 1.525(17) . ?
S722 C724 1.781(19) . ?
S722 C723 1.84(2) . ?
O731 S732 1.363(17) . ?
O731 S735 1.415(19) . ?
S732 S735 1.012(13) . ?
S732 C733 1.74(2) . ?
S732 C734 1.79(3) . ?
C733 S735 1.86(2) . ?
C734 S735 1.46(3) . ?
O741 S742 1.531(19) . ?
O741 S745 1.60(2) . ?
S742 S745 1.369(15) . ?
S742 C744 1.80(2) . ?
S742 C743 1.85(2) . ?
C743 S745 1.86(2) . ?
C744 S745 1.31(2) . ?
O751 S755 1.43(3) . ?
O751 S752 1.625(16) . ?
S752 S755 1.00(3) . ?
S752 C754 1.78(2) . ?
S752 C753 1.792(18) . ?
C753 S755 1.54(3) . ?
C754 S755 1.73(4) . ?
O761 S762 1.540(19) . ?
O761 S765 1.94(3) . ?
S762 S765 1.47(3) . ?
S762 C764 1.70(3) . ?
S762 C763 1.86(2) . ?
C763 S765 1.98(3) . ?
C764 S765 1.47(4) . ?
