#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/59/2105950.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2105950
loop_
_publ_author_name
'Merkens, Carina'
'Truong, Khai-Nghi'
'Englert, Ulli'
_publ_section_title
;
 3-(4-Pyridyl)-acetylacetone -- a fully featured substituted pyridine and
 a flexible linker for complex materials
;
_journal_coeditor_code           BM5063
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              705
_journal_page_last               713
_journal_paper_doi               10.1107/S2052520614006210
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety
'C60 H60 Br2 Cd Fe2 N6 O12, 0.24(C2 H8 O2), 4.75(C H4 O), 6(H2 O)'
_chemical_formula_sum            'C65.23 H92.91 Br2 Cd Fe2 N6 O23.23'
_chemical_formula_weight         1716.66
_chemical_name_common            5
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                92.055(2)
_cell_angle_beta                 109.196(2)
_cell_angle_gamma                105.345(2)
_cell_formula_units_Z            1
_cell_length_a                   12.2603(15)
_cell_length_b                   13.3560(16)
_cell_length_c                   13.9326(16)
_cell_measurement_reflns_used    4766
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.30
_cell_volume                     2058.8(4)
_computing_cell_refinement       'Bruker SAINT 2009'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT 2009'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24811
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.467
_diffrn_reflns_theta_min         2.052
_exptl_absorpt_coefficient_mu    1.644
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       plate
_exptl_crystal_F_000             882.1
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         8482
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0753P)²+3.9570P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1567
_reflns_number_gt                6555
_reflns_number_total             8482
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            bm5063sup1.cif
_cod_data_source_block           5
_cod_database_code               2105950
_cod_database_fobs_code          2105950
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.589
_shelx_estimated_absorpt_t_max   0.952
_shelxl_version_number           20.13
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.5000 1.0000 0.0000 0.02037(14) Uani d 1 . .
Fe Fe1 0.04644(6) 0.39445(5) 0.25163(5) 0.01918(17) Uani d 1 . .
Br Br1 0.67335(5) 1.03674(4) 0.19520(4) 0.02738(15) Uani d 1 . .
O O1 -0.1281(3) 0.3808(3) 0.2063(2) 0.0226(7) Uani d 1 . .
O O2 0.0395(3) 0.3827(3) 0.3904(2) 0.0228(7) Uani d 1 . .
O O3 0.0586(3) 0.4140(2) 0.1132(2) 0.0216(7) Uani d 1 . .
O O4 0.0972(3) 0.5497(2) 0.2766(2) 0.0250(7) Uani d 1 . .
O O5 0.0059(3) 0.2404(2) 0.2101(3) 0.0246(7) Uani d 1 . .
O O6 0.2181(3) 0.3927(2) 0.3015(2) 0.0231(7) Uani d 1 . .
N N1 -0.4387(4) 0.3016(4) 0.5023(3) 0.0393(12) Uani d 1 . .
N N2 0.3981(4) 0.8397(3) 0.0426(3) 0.0230(9) Uani d 1 . .
N N3 0.3790(4) 0.0749(3) 0.0639(3) 0.0252(9) Uani d 1 . .
C C1 -0.3317(5) 0.3468(5) 0.1891(4) 0.0339(12) Uani d 1 . .
H H1A -0.3357 0.3732 0.1237 0.051 Uiso calc 1 . .
H H1B -0.3679 0.3852 0.2251 0.051 Uiso calc 1 . .
H H1C -0.3761 0.2720 0.1762 0.051 Uiso calc 1 . .
C C2 -0.2028(4) 0.3617(4) 0.2537(4) 0.0235(10) Uani d 1 . .
C C3 -0.1699(4) 0.3542(3) 0.3593(3) 0.0214(10) Uani d 1 . .
C C4 -0.0503(4) 0.3630(4) 0.4215(4) 0.0226(10) Uani d 1 . .
C C5 -0.0197(5) 0.3472(4) 0.5333(4) 0.0309(12) Uani d 1 . .
H H5A 0.0672 0.3567 0.5645 0.046 Uiso calc 1 . .
H H5B -0.0644 0.2761 0.5384 0.046 Uiso calc 1 . .
H H5C -0.0421 0.3984 0.5693 0.046 Uiso calc 1 . .
C C6 -0.2645(4) 0.3348(4) 0.4075(4) 0.0258(11) Uani d 1 . .
C C7 -0.3468(5) 0.2372(4) 0.3954(4) 0.0334(12) Uani d 1 . .
H H7 -0.3451 0.1796 0.3543 0.040 Uiso calc 1 . .
C C8 -0.4317(5) 0.2238(5) 0.4435(4) 0.0402(15) Uani d 1 . .
H H8 -0.4872 0.1562 0.4342 0.048 Uiso calc 1 . .
C C9 -0.3592(5) 0.3950(5) 0.5148(4) 0.0397(14) Uani d 1 . .
H H9 -0.3623 0.4508 0.5571 0.048 Uiso calc 1 . .
C C10 -0.2718(5) 0.4152(4) 0.4695(4) 0.0330(12) Uani d 1 . .
H H10 -0.2173 0.4835 0.4806 0.040 Uiso calc 1 . .
C C11 0.1567(5) 0.4653(4) -0.0050(4) 0.0241(10) Uani d 1 . .
H H11A 0.1039 0.3960 -0.0408 0.036 Uiso calc 1 . .
H H11B 0.2413 0.4657 0.0145 0.036 Uiso calc 1 . .
H H11C 0.1423 0.5184 -0.0504 0.036 Uiso calc 1 . .
C C12 0.1299(4) 0.4893(3) 0.0898(3) 0.0190(9) Uani d 1 . .
C C13 0.1834(4) 0.5900(4) 0.1477(3) 0.0216(10) Uani d 1 . .
C C14 0.1578(4) 0.6155(4) 0.2348(4) 0.0246(10) Uani d 1 . .
C C15 0.2015(6) 0.7280(4) 0.2848(4) 0.0408(15) Uani d 1 . .
H H15A 0.1852 0.7313 0.3490 0.061 Uiso calc 1 . .
H H15B 0.1592 0.7699 0.2384 0.061 Uiso calc 1 . .
H H15C 0.2886 0.7557 0.2995 0.061 Uiso calc 1 . .
C C16 0.2583(4) 0.6752(3) 0.1095(3) 0.0225(10) Uani d 1 . .
C C17 0.2049(5) 0.7267(4) 0.0313(4) 0.0250(10) Uani d 1 . .
H H17 0.1195 0.7069 -0.0006 0.030 Uiso calc 1 . .
C C18 0.2770(4) 0.8075(4) -0.0001(4) 0.0248(10) Uani d 1 . .
H H18 0.2390 0.8417 -0.0543 0.030 Uiso calc 1 . .
C C19 0.4494(5) 0.7889(4) 0.1176(4) 0.0270(11) Uani d 1 . .
H H19 0.5349 0.8103 0.1484 0.032 Uiso calc 1 . .
C C20 0.3834(5) 0.7066(4) 0.1526(4) 0.0275(11) Uani d 1 . .
H H20 0.4236 0.6722 0.2055 0.033 Uiso calc 1 . .
C C21 0.0026(5) 0.0846(4) 0.1239(5) 0.0399(14) Uani d 1 . .
H H21A -0.0715 0.0577 0.1394 0.060 Uiso calc 1 . .
H H21B 0.0540 0.0386 0.1455 0.060 Uiso calc 1 . .
H H21C -0.0183 0.0869 0.0500 0.060 Uiso calc 1 . .
C C22 0.0696(5) 0.1938(4) 0.1809(4) 0.0249(10) Uani d 1 . .
C C23 0.1928(4) 0.2383(4) 0.1967(4) 0.0249(10) Uani d 1 . .
C C24 0.2608(4) 0.3353(4) 0.2569(3) 0.0230(10) Uani d 1 . .
C C25 0.3923(5) 0.3802(4) 0.2709(4) 0.0336(12) Uani d 1 . .
H H25A 0.3996 0.4012 0.2060 0.050 Uiso calc 1 . .
H H25B 0.4342 0.3271 0.2918 0.050 Uiso calc 1 . .
H H25C 0.4287 0.4415 0.3239 0.050 Uiso calc 1 . .
C C26 0.2552(4) 0.1785(4) 0.1502(4) 0.0246(10) Uani d 1 . .
C C27 0.3129(5) 0.1106(5) 0.2015(4) 0.0358(13) Uani d 1 . .
H H27 0.3108 0.0974 0.2676 0.043 Uiso calc 1 . .
C C28 0.3745(5) 0.0611(5) 0.1565(4) 0.0362(13) Uani d 1 . .
H H28 0.4150 0.0154 0.1939 0.043 Uiso calc 1 . .
C C29 0.3162(6) 0.1363(4) 0.0121(4) 0.0378(14) Uani d 1 . .
H H29 0.3133 0.1436 -0.0562 0.045 Uiso calc 1 . .
C C30 0.2559(6) 0.1892(5) 0.0522(4) 0.0412(15) Uani d 1 . .
H H30 0.2146 0.2332 0.0127 0.049 Uiso calc 1 . .
O O7 0.5522(5) 0.9407(4) 0.3744(4) 0.0661(15) Uani d 1 . .
H H7D 0.5688 0.8831 0.3838 0.099 Uiso d 1 . .
H H7E 0.5896 0.9647 0.3350 0.099 Uiso d 1 . .
O O8 0.3369(5) 0.9792(4) 0.4121(4) 0.0744(16) Uani d 1 . .
H H8D 0.3575 0.9917 0.4800 0.112 Uiso d 1 . .
H H8E 0.3884 0.9691 0.3841 0.112 Uiso d 1 . .
O O9 0.0948(12) 0.9314(10) 0.3331(10) 0.207(5) Uiso d 1 . .
H H9D 0.1718 0.9505 0.3607 0.310 Uiso d 1 . .
H H9E 0.0417 0.9577 0.3403 0.310 Uiso d 1 . .
C C31 0.7117(13) 0.7387(11) 0.4633(11) 0.145(5) Uiso d 1 . .
H H31A 0.7742 0.7715 0.4353 0.218 Uiso calc 1 . .
H H31B 0.7096 0.6654 0.4693 0.218 Uiso calc 1 . .
H H31C 0.7302 0.7762 0.5311 0.218 Uiso calc 1 . .
O O10 0.5971(4) 0.7432(4) 0.3964(4) 0.0539(12) Uiso d 1 . .
H H10D 0.5513 0.7225 0.4286 0.081 Uiso d 1 . .
O O11 -0.071(2) 1.0021(19) 0.3528(19) 0.136(10) Uiso d 0.374(14) . .
H H11D -0.1349 1.0129 0.3117 0.204 Uiso d 0.374(14) . .
C C32 -0.041(2) 1.0978(19) 0.4101(19) 0.077(7) Uiso d 0.374(14) . .
H H32A -0.0790 1.0905 0.4620 0.116 Uiso calc 0.374(14) . .
H H32B -0.0681 1.1478 0.3652 0.116 Uiso calc 0.374(14) . .
H H32C 0.0473 1.1235 0.4440 0.116 Uiso calc 0.374(14) . .
O O12 -0.0824(10) 0.7742(9) 0.1722(9) 0.168(4) Uiso d 1 . .
H H12D -0.0345 0.8290 0.2125 0.253 Uiso d 1 . .
C C33 -0.1788(15) 0.7116(14) 0.2044(14) 0.202(8) Uiso d 1 . .
H H33A -0.1624 0.6461 0.2247 0.304 Uiso d 1 . .
H H33B -0.2563 0.6957 0.1476 0.304 Uiso d 1 . .
H H33C -0.1824 0.7521 0.2628 0.304 Uiso d 1 . .
C C34 0.502(3) 0.491(2) -0.021(2) 0.051(8) Uiso d 0.240(11) A -1
H H34A 0.5609 0.5496 0.0298 0.076 Uiso calc 0.240(11) A -1
H H34B 0.4526 0.5185 -0.0786 0.076 Uiso calc 0.240(11) A -1
H H34C 0.5449 0.4500 -0.0465 0.076 Uiso calc 0.240(11) A -1
O O13 0.428(3) 0.428(3) 0.023(3) 0.140(15) Uiso d 0.240(11) A -1
H H13D 0.4678 0.4164 0.0817 0.168 Uiso d 0.240(11) A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N3 Cd1 N3 2_665 1_565 180.00(17)
N3 Cd1 N2 2_665 . 94.41(14)
N3 Cd1 N2 1_565 . 85.59(14)
N3 Cd1 N2 2_665 2_675 85.59(14)
N3 Cd1 N2 1_565 2_675 94.41(14)
N2 Cd1 N2 . 2_675 180.0
N3 Cd1 Br1 2_665 . 89.82(10)
N3 Cd1 Br1 1_565 . 90.18(10)
N2 Cd1 Br1 . . 88.49(10)
N2 Cd1 Br1 2_675 . 91.51(10)
N3 Cd1 Br1 2_665 2_675 90.18(10)
N3 Cd1 Br1 1_565 2_675 89.82(10)
N2 Cd1 Br1 . 2_675 91.51(10)
N2 Cd1 Br1 2_675 2_675 88.49(10)
Br1 Cd1 Br1 . 2_675 180.0
O2 Fe1 O1 . . 86.34(13)
O2 Fe1 O4 . . 92.35(13)
O1 Fe1 O4 . . 94.42(14)
O2 Fe1 O6 . . 90.85(13)
O1 Fe1 O6 . . 173.82(14)
O4 Fe1 O6 . . 91.20(14)
O2 Fe1 O5 . . 95.54(13)
O1 Fe1 O5 . . 89.22(14)
O4 Fe1 O5 . . 171.51(13)
O6 Fe1 O5 . . 85.56(13)
O2 Fe1 O3 . . 177.07(13)
O1 Fe1 O3 . . 94.74(13)
O4 Fe1 O3 . . 84.86(13)
O6 Fe1 O3 . . 88.33(13)
O5 Fe1 O3 . . 87.20(13)
C2 O1 Fe1 . . 131.6(3)
C4 O2 Fe1 . . 130.9(3)
C12 O3 Fe1 . . 127.7(3)
C14 O4 Fe1 . . 129.0(3)
C22 O5 Fe1 . . 126.5(3)
C24 O6 Fe1 . . 124.6(3)
C9 N1 C8 . . 117.2(4)
C19 N2 C18 . . 117.2(4)
C19 N2 Cd1 . . 124.8(3)
C18 N2 Cd1 . . 116.9(3)
C28 N3 C29 . . 116.5(4)
C28 N3 Cd1 . 1_545 120.5(3)
C29 N3 Cd1 . 1_545 122.9(3)
C2 C1 H1A . . 109.5
C2 C1 H1B . . 109.5
H1A C1 H1B . . 109.5
C2 C1 H1C . . 109.5
H1A C1 H1C . . 109.5
H1B C1 H1C . . 109.5
O1 C2 C3 . . 123.9(4)
O1 C2 C1 . . 115.4(4)
C3 C2 C1 . . 120.6(4)
C2 C3 C4 . . 122.2(4)
C2 C3 C6 . . 119.4(4)
C4 C3 C6 . . 118.4(4)
O2 C4 C3 . . 124.6(4)
O2 C4 C5 . . 114.7(4)
C3 C4 C5 . . 120.7(4)
C4 C5 H5A . . 109.5
C4 C5 H5B . . 109.5
H5A C5 H5B . . 109.5
C4 C5 H5C . . 109.5
H5A C5 H5C . . 109.5
H5B C5 H5C . . 109.5
C7 C6 C10 . . 116.8(4)
C7 C6 C3 . . 122.5(4)
C10 C6 C3 . . 120.7(4)
C6 C7 C8 . . 119.8(5)
C6 C7 H7 . . 120.1
C8 C7 H7 . . 120.1
N1 C8 C7 . . 123.0(5)
N1 C8 H8 . . 118.5
C7 C8 H8 . . 118.5
N1 C9 C10 . . 123.4(5)
N1 C9 H9 . . 118.3
C10 C9 H9 . . 118.3
C9 C10 C6 . . 119.6(5)
C9 C10 H10 . . 120.2
C6 C10 H10 . . 120.2
C12 C11 H11A . . 109.5
C12 C11 H11B . . 109.5
H11A C11 H11B . . 109.5
C12 C11 H11C . . 109.5
H11A C11 H11C . . 109.5
H11B C11 H11C . . 109.5
O3 C12 C13 . . 123.8(4)
O3 C12 C11 . . 115.9(4)
C13 C12 C11 . . 120.2(4)
C14 C13 C12 . . 121.5(4)
C14 C13 C16 . . 118.5(4)
C12 C13 C16 . . 119.6(4)
O4 C14 C13 . . 124.7(4)
O4 C14 C15 . . 115.6(4)
C13 C14 C15 . . 119.7(4)
C14 C15 H15A . . 109.5
C14 C15 H15B . . 109.5
H15A C15 H15B . . 109.5
C14 C15 H15C . . 109.5
H15A C15 H15C . . 109.5
H15B C15 H15C . . 109.5
C17 C16 C20 . . 117.8(4)
C17 C16 C13 . . 121.0(4)
C20 C16 C13 . . 121.2(4)
C16 C17 C18 . . 119.4(5)
C16 C17 H17 . . 120.3
C18 C17 H17 . . 120.3
N2 C18 C17 . . 123.1(5)
N2 C18 H18 . . 118.5
C17 C18 H18 . . 118.5
N2 C19 C20 . . 123.1(5)
N2 C19 H19 . . 118.4
C20 C19 H19 . . 118.4
C19 C20 C16 . . 119.3(5)
C19 C20 H20 . . 120.4
C16 C20 H20 . . 120.4
C22 C21 H21A . . 109.5
C22 C21 H21B . . 109.5
H21A C21 H21B . . 109.5
C22 C21 H21C . . 109.5
H21A C21 H21C . . 109.5
H21B C21 H21C . . 109.5
O5 C22 C23 . . 124.2(4)
O5 C22 C21 . . 115.0(4)
C23 C22 C21 . . 120.8(4)
C24 C23 C22 . . 122.6(4)
C24 C23 C26 . . 118.5(4)
C22 C23 C26 . . 119.0(4)
O6 C24 C23 . . 124.2(4)
O6 C24 C25 . . 115.2(4)
C23 C24 C25 . . 120.6(4)
C24 C25 H25A . . 109.5
C24 C25 H25B . . 109.5
H25A C25 H25B . . 109.5
C24 C25 H25C . . 109.5
H25A C25 H25C . . 109.5
H25B C25 H25C . . 109.5
C27 C26 C30 . . 116.9(5)
C27 C26 C23 . . 122.3(4)
C30 C26 C23 . . 120.7(5)
C26 C27 C28 . . 119.9(5)
C26 C27 H27 . . 120.1
C28 C27 H27 . . 120.1
N3 C28 C27 . . 122.9(5)
N3 C28 H28 . . 118.5
C27 C28 H28 . . 118.5
N3 C29 C30 . . 123.6(5)
N3 C29 H29 . . 118.2
C30 C29 H29 . . 118.2
C29 C30 C26 . . 119.9(5)
C29 C30 H30 . . 120.0
C26 C30 H30 . . 120.0
H7D O7 H7E . . 101.9
H8D O8 H8E . . 121.4
H9D O9 H9E . . 132.0
O10 C31 H31A . . 109.5
O10 C31 H31B . . 109.5
H31A C31 H31B . . 109.5
O10 C31 H31C . . 109.5
H31A C31 H31C . . 109.5
H31B C31 H31C . . 109.5
C31 O10 H10D . . 104.0
C32 O11 H11D . . 91.0
O11 C32 H32A . . 109.5
O11 C32 H32B . . 109.5
H32A C32 H32B . . 109.5
O11 C32 H32C . . 109.5
H32A C32 H32C . . 109.5
H32B C32 H32C . . 109.5
C33 O12 H12D . . 116.6
O12 C33 H33A . . 110.1
O12 C33 H33B . . 109.5
H33A C33 H33B . . 109.5
O12 C33 H33C . . 108.8
H33A C33 H33C . . 109.5
H33B C33 H33C . . 109.5
O13 C34 H34A . . 109.5
O13 C34 H34B . . 109.5
H34A C34 H34B . . 109.5
O13 C34 H34C . . 109.5
H34A C34 H34C . . 109.5
H34B C34 H34C . . 109.5
C34 O13 H13D . . 112.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 N3 2_665 2.363(4)
Cd1 N3 1_565 2.363(4)
Cd1 N2 . 2.379(4)
Cd1 N2 2_675 2.379(4)
Cd1 Br1 . 2.7759(6)
Cd1 Br1 2_675 2.7759(6)
Fe1 O2 . 1.973(3)
Fe1 O1 . 1.977(3)
Fe1 O4 . 1.982(3)
Fe1 O6 . 1.994(3)
Fe1 O5 . 2.000(3)
Fe1 O3 . 2.005(3)
O1 C2 . 1.275(5)
O2 C4 . 1.280(5)
O3 C12 . 1.275(5)
O4 C14 . 1.281(5)
O5 C22 . 1.269(6)
O6 C24 . 1.280(6)
N1 C9 . 1.329(7)
N1 C8 . 1.338(7)
N2 C19 . 1.339(6)
N2 C18 . 1.344(6)
N3 C28 . 1.328(6)
N3 C29 . 1.341(7)
N3 Cd1 1_545 2.363(4)
C1 C2 . 1.494(7)
C1 H1A . 0.9800
C1 H1B . 0.9800
C1 H1C . 0.9800
C2 C3 . 1.407(7)
C3 C4 . 1.407(7)
C3 C6 . 1.493(6)
C4 C5 . 1.514(6)
C5 H5A . 0.9800
C5 H5B . 0.9800
C5 H5C . 0.9800
C6 C7 . 1.386(7)
C6 C10 . 1.393(7)
C7 C8 . 1.391(7)
C7 H7 . 0.9500
C8 H8 . 0.9500
C9 C10 . 1.387(7)
C9 H9 . 0.9500
C10 H10 . 0.9500
C11 C12 . 1.506(6)
C11 H11A . 0.9800
C11 H11B . 0.9800
C11 H11C . 0.9800
C12 C13 . 1.413(6)
C13 C14 . 1.402(6)
C13 C16 . 1.494(6)
C14 C15 . 1.511(7)
C15 H15A . 0.9800
C15 H15B . 0.9800
C15 H15C . 0.9800
C16 C17 . 1.382(7)
C16 C20 . 1.388(7)
C17 C18 . 1.386(6)
C17 H17 . 0.9500
C18 H18 . 0.9500
C19 C20 . 1.388(6)
C19 H19 . 0.9500
C20 H20 . 0.9500
C21 C22 . 1.512(7)
C21 H21A . 0.9800
C21 H21B . 0.9800
C21 H21C . 0.9800
C22 C23 . 1.407(7)
C23 C24 . 1.402(7)
C23 C26 . 1.503(6)
C24 C25 . 1.507(7)
C25 H25A . 0.9800
C25 H25B . 0.9800
C25 H25C . 0.9800
C26 C27 . 1.374(7)
C26 C30 . 1.379(7)
C27 C28 . 1.395(7)
C27 H27 . 0.9500
C28 H28 . 0.9500
C29 C30 . 1.371(7)
C29 H29 . 0.9500
C30 H30 . 0.9500
O7 H7D . 0.8501
O7 H7E . 0.8447
O8 H8D . 0.8926
O8 H8E . 0.8787
O9 H9D . 0.8545
O9 H9E . 0.8478
C31 O10 . 1.426(14)
C31 H31A . 0.9800
C31 H31B . 0.9800
C31 H31C . 0.9800
O10 H10D . 0.8272
O11 C32 . 1.37(3)
O11 H11D . 0.8530
C32 H32A . 0.9800
C32 H32B . 0.9800
C32 H32C . 0.9800
O12 C33 . 1.467(9)
O12 H12D . 0.8492
C33 H33A . 0.9800
C33 H33B . 0.9800
C33 H33C . 0.9800
C34 O13 . 1.387(19)
C34 H34A . 0.9800
C34 H34B . 0.9800
C34 H34C . 0.9800
O13 H13D . 0.8400
