#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:28:04 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179897 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/93/7019326.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_7019326
loop_
_publ_author_name
'Smythe, Nathan C.'
'Butler, Derek P.'
'Moore, Curtis E.'
'McGowan, William R.'
'Rheingold, Arnold L.'
'Beauvais, Laurance G.'
_publ_section_title
;
 A heterobimetallic metal-organic framework with tunable reactive metal
 sites: synthesis, characterization, and reactivity.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7855
_journal_page_last               7858
_journal_paper_doi               10.1039/c2dt30184a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C48 H24 Cd Fe N4 O9'
_chemical_formula_sum            'C55.75 H49.25 Cd Fe N5.75 O11.75'
_chemical_formula_weight         1156.01
_chemical_name_systematic
;
?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-02-19
_audit_creation_method
;
Olex2 1.1
(compiled Nov 1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.1121(14)
_cell_length_b                   9.2525(4)
_cell_length_c                   41.8531(15)
_cell_measurement_reflns_used    8053
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      115.8
_cell_measurement_theta_min      4.22
_cell_volume                     11660.8(9)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart 6K CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'CU K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            40806
_diffrn_reflns_theta_full        57.90
_diffrn_reflns_theta_max         57.90
_diffrn_reflns_theta_min         2.11
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           20.0
_diffrn_source_power             0.9
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    5.427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple-brown
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular blocks'
_exptl_crystal_F_000             4736
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .29
_refine_diff_density_max         10.201
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8053
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.1441
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+135.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3300
_refine_ls_wR_factor_ref         0.3531
_reflns_number_gt                5404
_reflns_number_total             8053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30184a.txt
_cod_data_source_block           Structure1_Fe_New
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7019326
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z-1/2'
8 '-x-1/2, y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C28 C 0.7719(5) 0.0033(17) 0.7495(3) 0.072(4) Uani 1 1 d .
H28 H 0.7580 0.0948 0.7518 0.086 Uiso 1 1 calc R
C29 C 0.7725(5) -0.0633(17) 0.7197(3) 0.072(5) Uani 1 1 d .
H29 H 0.7577 -0.0177 0.7024 0.086 Uiso 1 1 calc R
C27 C 0.7912(4) -0.0614(13) 0.7755(2) 0.042(3) Uani 1 1 d .
C16 C 0.7922(4) 0.0190(13) 0.8064(3) 0.044(3) Uani 1 1 d .
C32 C 0.8116(4) -0.1942(14) 0.7710(3) 0.051(3) Uani 1 1 d .
H32 H 0.8244 -0.2428 0.7888 0.061 Uiso 1 1 calc R
C31 C 0.8135(4) -0.2562(13) 0.7413(3) 0.050(3) Uani 1 1 d .
H31 H 0.8288 -0.3453 0.7389 0.060 Uiso 1 1 calc R
C30 C 0.7939(4) -0.1938(12) 0.7144(3) 0.044(3) Uani 1 1 d .
C39 C 0.4828(8) 0.191(2) 0.8717(5) 0.096(6) Uani 1 1 d U
O1 O 0.4668(5) 0.1902(17) 0.8450(5) 0.146(7) Uani 1 1 d .
O2 O 0.4661(5) 0.1830(15) 0.8966(4) 0.110(4) Uani 1 1 d U
C33 C 0.6285(2) 0.2286(11) 0.87367(18) 0.047(3) Uani 1 1 d G
C38 C 0.6056(3) 0.1992(12) 0.90177(16) 0.073(4) Uani 1 1 d G
H38 H 0.6214 0.1866 0.9212 0.087 Uiso 1 1 calc R
C37 C 0.5595(3) 0.1884(13) 0.9014(2) 0.100(7) Uani 1 1 d G
H37 H 0.5439 0.1683 0.9206 0.121 Uiso 1 1 calc R
C36 C 0.5364(2) 0.2069(13) 0.8730(3) 0.088(6) Uani 1 1 d G
C35 C 0.5593(3) 0.2362(12) 0.8449(2) 0.085(5) Uani 1 1 d GU
H35 H 0.5435 0.2489 0.8254 0.102 Uiso 1 1 calc R
C34 C 0.6053(3) 0.2471(12) 0.84522(15) 0.071(4) Uani 1 1 d G
H34 H 0.6210 0.2672 0.8260 0.085 Uiso 1 1 calc R
Cd1 Cd 0.81350(3) 0.84535(9) 1.121325(17) 0.0404(4) Uani 1 1 d .
Fe2 Fe 0.79230(6) 0.2305(2) 0.87398(4) 0.0407(5) Uani 1 1 d .
O4 O 0.8186(3) 0.8659(9) 1.06196(19) 0.053(2) Uani 1 1 d .
O7 O 0.8180(3) 0.8759(10) 1.1787(2) 0.063(2) Uani 1 1 d .
O9 O 0.7811(3) 0.6966(10) 1.15938(18) 0.058(2) Uani 1 1 d .
N3 N 0.7457(3) 0.1327(9) 0.8475(2) 0.037(2) Uani 1 1 d .
N4 N 0.8386(3) 0.1482(11) 0.8452(2) 0.046(2) Uani 1 1 d .
O3 O 0.7805(3) 0.6966(11) 1.08432(19) 0.062(3) Uani 1 1 d .
N2 N 0.7461(3) 0.3258(10) 0.8984(2) 0.042(2) Uani 1 1 d .
N1 N 0.8379(3) 0.3099(9) 0.9020(2) 0.039(2) Uani 1 1 d .
C6 C 0.7908(4) 0.4447(12) 0.9397(2) 0.038(3) Uani 1 1 d .
C12 C 0.7015(4) 0.1284(11) 0.8542(2) 0.035(2) Uani 1 1 d .
C14 C 0.7116(4) -0.0387(12) 0.8162(2) 0.038(3) Uani 1 1 d .
H14 H 0.7078 -0.1143 0.8011 0.045 Uiso 1 1 calc R
C11 C 0.6782(4) 0.2302(13) 0.8735(2) 0.041(3) Uani 1 1 d .
C10 C 0.7010(4) 0.3314(13) 0.8921(3) 0.043(3) Uani 1 1 d .
C48 C 0.7968(4) 0.7581(12) 1.1830(3) 0.041(3) Uani 1 1 d .
C20 C 0.8840(4) 0.1643(16) 0.8478(3) 0.058(4) Uani 1 1 d .
C21 C 0.9554(2) 0.2039(9) 0.8763(2) 0.059(4) Uani 1 1 d G
C26 C 0.9811(3) 0.3278(7) 0.8732(2) 0.069(4) Uani 1 1 d G
H26 H 0.9672 0.4192 0.8706 0.083 Uiso 1 1 calc R
C25 C 1.0272(3) 0.3178(7) 0.8739(2) 0.080(5) Uani 1 1 d G
H25 H 1.0448 0.4025 0.8718 0.096 Uiso 1 1 calc R
C24 C 1.0475(2) 0.1840(9) 0.8777(2) 0.049(3) Uani 1 1 d G
C23 C 1.0217(3) 0.0601(7) 0.8809(2) 0.076(5) Uani 1 1 d G
H23 H 1.0356 -0.0313 0.8835 0.091 Uiso 1 1 calc R
C22 C 0.9757(3) 0.0701(7) 0.8802(2) 0.070(4) Uani 1 1 d GU
H22 H 0.9581 -0.0146 0.8823 0.084 Uiso 1 1 calc R
C1 C 0.9062(4) 0.2179(14) 0.8757(3) 0.047(3) Uani 1 1 d .
C40 C 0.7914(3) 0.5333(8) 0.96998(13) 0.045(3) Uani 1 1 d G
C41 C 0.7734(4) 0.4685(8) 0.99703(17) 0.097(6) Uani 1 1 d G
H41 H 0.7601 0.3757 0.9955 0.116 Uiso 1 1 calc R
C42 C 0.7750(4) 0.5396(9) 1.02628(14) 0.081(5) Uani 1 1 d G
H42 H 0.7628 0.4953 1.0448 0.098 Uiso 1 1 calc R
C43 C 0.7946(3) 0.6753(8) 1.02847(13) 0.045(3) Uani 1 1 d G
C44 C 0.8125(3) 0.7401(7) 1.00142(17) 0.060(4) Uani 1 1 d G
H44 H 0.8258 0.8329 1.0029 0.072 Uiso 1 1 calc R
C45 C 0.8109(3) 0.6691(8) 0.97217(14) 0.056(4) Uani 1 1 d G
H45 H 0.8231 0.7133 0.9537 0.067 Uiso 1 1 calc R
C46 C 0.7976(4) 0.7513(15) 1.0600(3) 0.046(3) Uani 1 1 d .
C5 C 0.8321(4) 0.3839(15) 0.9296(3) 0.052(3) Uani 1 1 d .
C13 C 0.6803(4) 0.0202(14) 0.8351(3) 0.048(3) Uani 1 1 d .
H13 H 0.6498 -0.0054 0.8357 0.058 Uiso 1 1 calc R
C2 C 0.8839(4) 0.2811(16) 0.9008(3) 0.055(3) Uani 1 1 d .
C15 C 0.7520(4) 0.0370(13) 0.8238(2) 0.040(3) Uani 1 1 d .
C17 C 0.8322(4) 0.0784(14) 0.8170(3) 0.045(3) Uani 1 1 d .
C9 C 0.6793(4) 0.4403(13) 0.9113(3) 0.047(3) Uani 1 1 d .
H9 H 0.6487 0.4655 0.9110 0.057 Uiso 1 1 calc R
C8 C 0.7115(4) 0.4993(13) 0.9300(3) 0.047(3) Uani 1 1 d .
H8 H 0.7073 0.5731 0.9455 0.056 Uiso 1 1 calc R
C18 C 0.8741(4) 0.0611(16) 0.8006(3) 0.060(4) Uani 1 1 d .
H18 H 0.8786 0.0205 0.7800 0.072 Uiso 1 1 calc R
C19 C 0.9047(4) 0.1126(16) 0.8197(3) 0.059(3) Uani 1 1 d .
H19 H 0.9357 0.1148 0.8154 0.070 Uiso 1 1 calc R
C7 C 0.7520(4) 0.4327(12) 0.9225(3) 0.043(3) Uani 1 1 d .
C3 C 0.9035(5) 0.3311(15) 0.9303(3) 0.062(4) Uani 1 1 d .
H3 H 0.9338 0.3207 0.9362 0.075 Uiso 1 1 calc R
C4 C 0.8733(4) 0.3919(15) 0.9473(3) 0.055(3) Uani 1 1 d .
H4 H 0.8772 0.4344 0.9678 0.066 Uiso 1 1 calc R
O6 O 0.8803(3) 0.7162(10) 1.12311(18) 0.051(2) Uani 1 1 d .
O5 O 0.8850(3) 0.9483(10) 1.12044(17) 0.050(2) Uani 1 1 d .
C47 C 0.9023(5) 0.8266(12) 1.1217(3) 0.044(3) Uani 1 1 d .
O8 O 0.7732(5) 1.0463(17) 1.1213(2) 0.115(6) Uani 1 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 0.0181 0.0091 '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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C29 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
C27 C28 C29 120.8(12) . .
C28 C29 H29 118.7 . .
C30 C29 C28 122.5(12) . .
C30 C29 H29 118.7 . .
C28 C27 C16 118.6(11) . .
C28 C27 C32 117.9(11) . .
C32 C27 C16 123.3(10) . .
C15 C16 C27 118.8(9) . .
C17 C16 C27 119.4(10) . .
C17 C16 C15 121.7(11) . .
C27 C32 H32 119.6 . .
C31 C32 C27 120.7(11) . .
C31 C32 H32 119.6 . .
C32 C31 H31 118.6 . .
C32 C31 C30 122.8(12) . .
C30 C31 H31 118.6 . .
C29 C30 C31 115.2(11) . .
C29 C30 C48 122.3(11) . 7_565
C31 C30 C48 122.5(11) . 7_565
O1 C39 C36 115.1(18) . .
O2 C39 O1 131(3) . .
O2 C39 C36 114.2(19) . .
C38 C33 C34 120.0 . .
C38 C33 C11 120.1(6) . .
C34 C33 C11 119.8(6) . .
C33 C38 H38 120.0 . .
C33 C38 C37 120.0 . .
C37 C38 H38 120.0 . .
C38 C37 H37 120.0 . .
C36 C37 C38 120.0 . .
C36 C37 H37 120.0 . .
C37 C36 C39 121.0(10) . .
C35 C36 C39 119.0(10) . .
C35 C36 C37 120.0 . .
C36 C35 H35 120.0 . .
C36 C35 C34 120.0 . .
C34 C35 H35 120.0 . .
C33 C34 H34 120.0 . .
C35 C34 C33 120.0 . .
C35 C34 H34 120.0 . .
O4 Cd1 C48 165.3(3) . .
O4 Cd1 C46 26.7(3) . .
O4 Cd1 C47 87.1(3) . .
O7 Cd1 O4 167.0(3) . .
O7 Cd1 C48 27.6(3) . .
O7 Cd1 C46 166.3(4) . .
O7 Cd1 C47 86.9(3) . .
O9 Cd1 O4 139.0(3) . .
O9 Cd1 O7 54.0(3) . .
O9 Cd1 C48 26.5(3) . .
O9 Cd1 C46 112.3(4) . .
O9 Cd1 O6 92.1(3) . .
O9 Cd1 O5 129.5(3) . .
O9 Cd1 C47 112.1(3) . .
O3 Cd1 O4 53.2(3) . .
O3 Cd1 O7 139.7(3) . .
O3 Cd1 O9 85.7(3) . .
O3 Cd1 C48 112.2(3) . .
O3 Cd1 C46 26.7(3) . .
O3 Cd1 O6 95.0(3) . .
O3 Cd1 O5 128.8(3) . .
O3 Cd1 C47 113.4(3) . .
C48 Cd1 C46 138.6(4) . .
O6 Cd1 O4 91.0(3) . .
O6 Cd1 O7 88.9(3) . .
O6 Cd1 C48 88.7(3) . .
O6 Cd1 C46 91.0(3) . .
O6 Cd1 O5 54.6(3) . .
O6 Cd1 C47 27.0(3) . .
O5 Cd1 O4 84.1(3) . .
O5 Cd1 O7 85.3(3) . .
O5 Cd1 C48 107.5(3) . .
O5 Cd1 C46 105.8(3) . .
O5 Cd1 C47 27.6(3) . .
C47 Cd1 C48 99.1(3) . .
C47 Cd1 C46 99.1(3) . .
O8 Cd1 O4 88.3(3) . .
O8 Cd1 O7 86.1(3) . .
O8 Cd1 O9 105.5(5) . .
O8 Cd1 O3 105.4(5) . .
O8 Cd1 C48 98.4(4) . .
O8 Cd1 C46 99.8(4) . .
O8 Cd1 O6 153.8(6) . .
O8 Cd1 O5 99.2(6) . .
O8 Cd1 C47 126.8(6) . .
N4 Fe2 N3 89.0(4) . .
N2 Fe2 N3 89.7(4) . .
N2 Fe2 N4 173.8(4) . .
N2 Fe2 N1 91.0(4) . .
N1 Fe2 N3 174.9(4) . .
N1 Fe2 N4 90.8(4) . .
C46 O4 Cd1 88.3(7) . .
C48 O7 Cd1 90.6(7) . .
C48 O9 Cd1 96.6(7) . .
C12 N3 Fe2 125.7(7) . .
C15 N3 Fe2 127.4(7) . .
C15 N3 C12 105.7(9) . .
C20 N4 Fe2 127.2(9) . .
C17 N4 Fe2 127.3(8) . .
C17 N4 C20 105.1(10) . .
C46 O3 Cd1 97.4(8) . .
C10 N2 Fe2 128.3(8) . .
C10 N2 C7 103.3(9) . .
C7 N2 Fe2 127.0(8) . .
C5 N1 Fe2 127.6(8) . .
C5 N1 C2 104.8(9) . .
C2 N1 Fe2 126.8(8) . .
C5 C6 C40 116.9(9) . .
C7 C6 C40 119.4(10) . .
C7 C6 C5 123.6(10) . .
N3 C12 C11 125.3(10) . .
N3 C12 C13 109.9(10) . .
C11 C12 C13 124.1(10) . .
C13 C14 H14 127.3 . .
C13 C14 C15 105.4(10) . .
C15 C14 H14 127.3 . .
C12 C11 C33 119.1(10) . .
C10 C11 C33 119.7(10) . .
C10 C11 C12 121.1(11) . .
N2 C10 C11 124.3(11) . .
N2 C10 C9 111.3(10) . .
C11 C10 C9 123.7(11) . .
C30 C48 Cd1 170.1(8) 7_566 .
O7 C48 C30 120.6(10) . 7_566
O7 C48 Cd1 61.8(6) . .
O9 C48 C30 120.9(11) . 7_566
O9 C48 Cd1 57.0(6) . .
O9 C48 O7 118.4(11) . .
N4 C20 C1 124.3(12) . .
N4 C20 C19 109.5(11) . .
C19 C20 C1 126.1(11) . .
C26 C21 C22 120.0 . .
C26 C21 C1 118.8(8) . .
C22 C21 C1 121.2(8) . .
C21 C26 H26 120.0 . .
C25 C26 C21 120.0 . .
C25 C26 H26 120.0 . .
C26 C25 H25 120.0 . .
C26 C25 C24 120.0 . .
C24 C25 H25 120.0 . .
C25 C24 C47 119.9(7) . 5_767
C23 C24 C25 120.0 . .
C23 C24 C47 120.1(7) . 5_767
C24 C23 H23 120.0 . .
C24 C23 C22 120.0 . .
C22 C23 H23 120.0 . .
C21 C22 H22 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 H22 120.0 . .
C20 C1 C21 116.7(10) . .
C2 C1 C20 122.7(12) . .
C2 C1 C21 120.6(10) . .
C41 C40 C6 116.5(6) . .
C41 C40 C45 120.0 . .
C45 C40 C6 123.4(6) . .
C40 C41 H41 120.0 . .
C42 C41 C40 120.0 . .
C42 C41 H41 120.0 . .
C41 C42 H42 120.0 . .
C41 C42 C43 120.0 . .
C43 C42 H42 120.0 . .
C42 C43 C44 120.0 . .
C42 C43 C46 120.6(7) . .
C44 C43 C46 119.4(7) . .
C43 C44 H44 120.0 . .
C45 C44 C43 120.0 . .
C45 C44 H44 120.0 . .
C40 C45 H45 120.0 . .
C44 C45 C40 120.0 . .
C44 C45 H45 120.0 . .
O4 C46 Cd1 65.0(6) . .
O4 C46 O3 120.2(11) . .
O4 C46 C43 119.5(10) . .
O3 C46 Cd1 55.9(6) . .
O3 C46 C43 120.2(11) . .
C43 C46 Cd1 168.8(8) . .
N1 C5 C6 124.4(10) . .
N1 C5 C4 110.6(11) . .
C6 C5 C4 125.0(11) . .
C12 C13 H13 126.3 . .
C14 C13 C12 107.5(10) . .
C14 C13 H13 126.3 . .
N1 C2 C3 108.0(11) . .
C1 C2 N1 125.9(11) . .
C1 C2 C3 126.1(12) . .
C16 C15 C14 123.4(10) . .
N3 C15 C16 125.0(10) . .
N3 C15 C14 111.4(10) . .
C16 C17 C18 124.0(11) . .
N4 C17 C16 125.9(11) . .
N4 C17 C18 109.9(10) . .
C10 C9 H9 127.0 . .
C8 C9 C10 106.1(11) . .
C8 C9 H9 127.0 . .
C9 C8 H8 125.8 . .
C9 C8 C7 108.4(11) . .
C7 C8 H8 125.8 . .
C17 C18 H18 126.7 . .
C19 C18 C17 106.5(11) . .
C19 C18 H18 126.7 . .
C20 C19 H19 125.6 . .
C18 C19 C20 108.7(12) . .
C18 C19 H19 125.6 . .
C6 C7 N2 122.0(10) . .
C6 C7 C8 126.0(11) . .
C8 C7 N2 110.9(10) . .
C2 C3 H3 125.5 . .
C4 C3 C2 109.0(12) . .
C4 C3 H3 125.5 . .
C5 C4 H4 126.3 . .
C3 C4 C5 107.5(11) . .
C3 C4 H4 126.3 . .
C47 O6 Cd1 92.2(8) . .
C47 O5 Cd1 91.0(8) . .
C24 C47 Cd1 179.6(19) 5_767 .
O6 C47 Cd1 60.8(7) . .
O6 C47 C24 119(3) . 5_767
O6 C47 O5 122.2(13) . .
O5 C47 Cd1 61.4(7) . .
O5 C47 C24 119(3) . 5_767
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C28 H28 0.9500 .
C28 C29 1.389(18) .
C28 C27 1.371(17) .
C29 H29 0.9500 .
C29 C30 1.386(18) .
C27 C16 1.493(16) .
C27 C32 1.386(17) .
C16 C15 1.424(16) .
C16 C17 1.394(16) .
C32 H32 0.9500 .
C32 C31 1.373(17) .
C31 H31 0.9500 .
C31 C30 1.396(16) .
C30 C48 1.446(17) 7_565
C39 O1 1.22(2) .
C39 O2 1.16(2) .
C39 C36 1.62(3) .
C33 C38 1.3900 .
C33 C34 1.3900 .
C33 C11 1.498(14) .
C38 H38 0.9500 .
C38 C37 1.3900 .
C37 H37 0.9500 .
C37 C36 1.3900 .
C36 C35 1.3900 .
C35 H35 0.9500 .
C35 C34 1.3900 .
C34 H34 0.9500 .
Cd1 O4 2.497(8) .
Cd1 O7 2.423(9) .
Cd1 O9 2.320(9) .
Cd1 O3 2.297(9) .
Cd1 C48 2.749(11) .
Cd1 C46 2.753(11) .
Cd1 O6 2.341(9) .
Cd1 O5 2.354(8) .
Cd1 C47 2.680(14) .
Cd1 O8 2.221(11) .
Fe2 N3 2.005(9) .
Fe2 N4 1.993(10) .
Fe2 N2 1.937(10) .
Fe2 N1 1.950(9) .
O4 C46 1.237(15) .
O7 C48 1.275(15) .
O9 C48 1.233(14) .
N3 C12 1.362(14) .
N3 C15 1.343(14) .
N4 C20 1.381(15) .
N4 C17 1.360(15) .
O3 C46 1.248(15) .
N2 C10 1.385(15) .
N2 C7 1.425(14) .
N1 C5 1.354(15) .
N1 C2 1.411(15) .
C6 C40 1.511(12) .
C6 C5 1.428(17) .
C6 C7 1.376(16) .
C12 C11 1.425(16) .
C12 C13 1.431(16) .
C14 H14 0.9500 .
C14 C13 1.345(16) .
C14 C15 1.438(16) .
C11 C10 1.396(17) .
C10 C9 1.447(18) .
C48 C30 1.446(17) 7_566
C20 C1 1.432(17) .
C20 C19 1.414(18) .
C21 C26 1.3900 .
C21 C22 1.3900 .
C21 C1 1.486(14) .
C26 H26 0.9500 .
C26 C25 1.3900 .
C25 H25 0.9500 .
C25 C24 1.3900 .
C24 C23 1.3900 .
C24 C47 1.516(15) 5_767
C23 H23 0.9500 .
C23 C22 1.3900 .
C22 H22 0.9500 .
C1 C2 1.376(17) .
C40 C41 1.3900 .
C40 C45 1.3900 .
C41 H41 0.9500 .
C41 C42 1.3900 .
C42 H42 0.9500 .
C42 C43 1.3900 .
C43 C44 1.3900 .
C43 C46 1.497(13) .
C44 H44 0.9500 .
C44 C45 1.3900 .
C45 H45 0.9500 .
C5 C4 1.449(17) .
C13 H13 0.9500 .
C2 C3 1.448(18) .
C17 C18 1.447(17) .
C9 H9 0.9500 .
C9 C8 1.361(17) .
C8 H8 0.9500 .
C8 C7 1.400(16) .
C18 H18 0.9500 .
C18 C19 1.309(18) .
C19 H19 0.9500 .
C3 H3 0.9500 .
C3 C4 1.285(19) .
C4 H4 0.9500 .
O6 C47 1.218(15) .
O5 C47 1.243(14) .
C47 C24 1.52(6) 5_767
