#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:47:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179347 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/44/4324499.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_4324499
loop_
_publ_author_name
'Balasubramanian Murugesapandian'
'Peter W. Roesky'
_publ_contact_author
;
  Prof. Dr. Peter W. Roesky
Karlsruher Institut fu/er Technologie (KIT) - Institut fu/er Anorganische Chemie
  Lehrstuhl fu/er Anorganische Funktionsmaterialien
   Engesserstr. 15, Geb. 30.45
   76131 Karlsruhe 
   Bundesrepublik Deutschland
;
_publ_contact_author_email       roesky@kit.edu
_publ_contact_author_fax         +49/(0)7216084854
_publ_contact_author_phone       +49/(0)7216086117
_publ_section_title
;
 Coordination Polymers of Zinc with (η6-Benzenecarboxylate) Chromium
 Tricarbonyl
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1698
_journal_page_last               1704
_journal_paper_doi               10.1021/ic102167t
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C60 H36 Cr4 N4 O20 Zn2'
_chemical_formula_sum            'C60 H36 Cr4 N4 O20 Zn2'
_chemical_formula_weight         1471.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                103.41(3)
_cell_angle_beta                 111.20(3)
_cell_angle_gamma                108.42(3)
_cell_formula_units_Z            2
_cell_length_a                   13.857(3)
_cell_length_b                   15.846(3)
_cell_length_c                   15.878(3)
_cell_measurement_temperature    200(2)
_cell_volume                     2838.0(18)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 2.1e/3'
_computing_publication_material  'X-STEP32, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'area detector'
_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  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25573
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_T_max  0.8930
_exptl_absorpt_correction_T_min  0.7226
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.253
_refine_diff_density_min         -1.842
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         10064
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1318P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.2229
_reflns_number_gt                4394
_reflns_number_total             10064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102167t_si_001_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        2838.1(10)
_cod_database_code               4324499
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 1.4588(8) 1.6983(7) 0.0660(6) 0.032(2) Uani 1 1 d .
C2 C 1.4785(10) 1.7822(8) 0.1398(8) 0.047(3) Uani 1 1 d .
H2 H 1.4184 1.8006 0.1355 0.056 Uiso 1 1 calc R
C3 C 1.5868(12) 1.8349(8) 0.2164(9) 0.054(3) Uani 1 1 d .
H3 H 1.6003 1.8926 0.2633 0.065 Uiso 1 1 calc R
C4 C 1.6769(9) 1.8138(8) 0.2327(8) 0.048(3) Uani 1 1 d .
H4 H 1.7492 1.8540 0.2897 0.057 Uiso 1 1 calc R
C5 C 1.6612(9) 1.7302(9) 0.1626(8) 0.046(3) Uani 1 1 d .
H5 H 1.7229 1.7130 0.1714 0.056 Uiso 1 1 calc R
C6 C 1.5502(10) 1.6719(8) 0.0781(7) 0.045(3) Uani 1 1 d .
H6 H 1.5379 1.6155 0.0301 0.054 Uiso 1 1 calc R
C7 C 1.3400(11) 1.6348(10) -0.0166(9) 0.055(4) Uani 1 1 d .
C8 C 1.4979(12) 1.5590(9) 0.1805(9) 0.051(3) Uani 1 1 d .
C9 C 1.3855(10) 1.6485(8) 0.2091(8) 0.042(2) Uani 1 1 d .
C10 C 1.6040(9) 1.7112(9) 0.3406(7) 0.044(3) Uani 1 1 d .
C11 C 0.8912(8) 1.6377(7) -0.2567(7) 0.035(2) Uani 1 1 d .
C12 C 0.8835(10) 1.6994(7) -0.3101(7) 0.041(2) Uani 1 1 d .
H12 H 0.9444 1.7288 -0.3235 0.050 Uiso 1 1 calc R
C13 C 0.7867(11) 1.7152(8) -0.3418(9) 0.053(3) Uani 1 1 d .
H13 H 0.7831 1.7584 -0.3741 0.063 Uiso 1 1 calc R
C14 C 0.6941(12) 1.6691(11) -0.3272(11) 0.071(4) Uani 1 1 d .
H14 H 0.6259 1.6774 -0.3535 0.085 Uiso 1 1 calc R
C15 C 0.7015(10) 1.6121(11) -0.2751(10) 0.069(4) Uani 1 1 d .
H15 H 0.6387 1.5828 -0.2637 0.083 Uiso 1 1 calc R
C16 C 0.8037(11) 1.5947(9) -0.2359(10) 0.056(3) Uani 1 1 d .
H16 H 0.8094 1.5560 -0.1984 0.067 Uiso 1 1 calc R
C17 C 0.9955(8) 1.6160(7) -0.2257(6) 0.029(2) Uani 1 1 d .
C18 C 0.6319(14) 1.5336(11) -0.5258(11) 0.069(4) Uiso 1 1 d .
C19 C 0.6515(12) 1.4260(6) -0.4243(8) 0.059(3) Uani 1 1 d .
C20 C 0.8087(14) 1.5113(13) -0.4708(12) 0.075(4) Uani 1 1 d U
C21 C 0.9808(8) 1.4008(7) -0.0902(7) 0.032(2) Uani 1 1 d .
H21 H 0.9294 1.4265 -0.1174 0.038 Uiso 1 1 calc R
C22 C 0.9481(9) 1.3310(7) -0.0533(8) 0.041(2) Uani 1 1 d .
H22 H 0.8766 1.3127 -0.0520 0.049 Uiso 1 1 calc R
C23 C 1.0181(8) 1.2877(7) -0.0184(6) 0.032(2) Uani 1 1 d .
C24 C 1.1220(10) 1.3188(8) -0.0185(8) 0.041(2) Uani 1 1 d .
H24 H 1.1730 1.2916 0.0052 0.049 Uiso 1 1 calc R
C25 C 1.1533(9) 1.3915(8) -0.0540(7) 0.042(3) Uani 1 1 d .
H25 H 1.2257 1.4120 -0.0538 0.051 Uiso 1 1 calc R
C26 C 0.8447(10) 1.1095(8) 0.0531(8) 0.041(2) Uani 1 1 d .
H26 H 0.7718 1.0891 0.0518 0.049 Uiso 1 1 calc R
C27 C 0.8760(9) 1.1788(8) 0.0195(7) 0.038(2) Uani 1 1 d .
H27 H 0.8250 1.2060 -0.0042 0.045 Uiso 1 1 calc R
C28 C 0.9806(9) 1.2113(6) 0.0185(6) 0.032(2) Uani 1 1 d .
C29 C 1.0511(8) 1.1668(7) 0.0529(6) 0.029(2) Uani 1 1 d .
H29 H 1.1235 1.1847 0.0533 0.035 Uiso 1 1 calc R
C30 C 1.0125(9) 1.0964(7) 0.0862(7) 0.038(2) Uani 1 1 d .
H30 H 1.0607 1.0665 0.1086 0.045 Uiso 1 1 calc R
C31 C 1.1060(8) 0.8625(6) 0.2568(6) 0.0279(19) Uani 1 1 d .
C32 C 1.1997(7) 0.9080(7) 0.2419(6) 0.0279(19) Uani 1 1 d .
H32 H 1.1957 0.9501 0.2082 0.033 Uiso 1 1 calc R
C33 C 1.2992(10) 0.8930(8) 0.2753(8) 0.048(3) Uani 1 1 d .
H33 H 1.3613 0.9233 0.2636 0.057 Uiso 1 1 calc R
C34 C 1.3041(11) 0.8318(9) 0.3268(9) 0.057(3) Uani 1 1 d .
H34 H 1.3700 0.8199 0.3499 0.068 Uiso 1 1 calc R
C35 C 1.2083(11) 0.7866(9) 0.3449(9) 0.066(4) Uani 1 1 d .
H35 H 1.2124 0.7477 0.3824 0.079 Uiso 1 1 calc R
C36 C 1.1140(10) 0.8012(8) 0.3074(7) 0.042(3) Uani 1 1 d .
H36 H 1.0497 0.7684 0.3156 0.051 Uiso 1 1 calc R
C37 C 1.0029(8) 0.8817(6) 0.2238(6) 0.034(2) Uani 1 1 d .
C38 C 1.1877(11) 0.9820(8) 0.4650(7) 0.050(3) Uani 1 1 d .
C39 C 1.344(2) 1.0624(19) 0.4290(19) 0.127(8) Uani 1 1 d U
C40 C 1.3694(10) 0.9715(11) 0.5292(8) 0.059(3) Uani 1 1 d U
C41 C 0.5416(9) 0.8038(8) -0.0676(7) 0.042(3) Uani 1 1 d U
C42 C 0.4502(9) 0.8284(8) -0.0770(7) 0.037(2) Uani 1 1 d U
H42 H 0.4621 0.8840 -0.0282 0.044 Uiso 1 1 calc R
C43 C 0.3411(9) 0.7699(8) -0.1593(7) 0.040(2) Uani 1 1 d U
H43 H 0.2788 0.7854 -0.1646 0.049 Uiso 1 1 calc R
C44 C 0.3230(9) 0.6915(8) -0.2315(7) 0.040(2) Uani 1 1 d U
H44 H 0.2495 0.6561 -0.2881 0.048 Uiso 1 1 calc R
C45 C 0.4118(8) 0.6603(7) -0.2249(7) 0.034(2) Uani 1 1 d U
H45 H 0.3984 0.6042 -0.2741 0.041 Uiso 1 1 calc R
C46 C 0.5202(9) 0.7188(7) -0.1405(7) 0.034(2) Uani 1 1 d U
H46 H 0.5810 0.7005 -0.1322 0.041 Uiso 1 1 calc R
C47 C 0.6603(10) 0.8684(8) 0.0187(7) 0.046(3) Uani 1 1 d U
C48 C 0.3981(11) 0.7857(9) -0.3437(8) 0.050(3) Uani 1 1 d U
C49 C 0.6123(10) 0.8491(9) -0.2141(9) 0.049(3) Uani 1 1 d U
C50 C 0.5048(11) 0.9433(9) -0.1781(8) 0.049(3) Uani 1 1 d U
C51 C 0.8350(10) 1.0958(8) 0.2884(7) 0.043(2) Uani 1 1 d U
H51 H 0.7610 1.0737 0.2347 0.051 Uiso 1 1 calc R
C52 C 0.8705(12) 1.1707(11) 0.3706(9) 0.061(3) Uani 1 1 d U
H52 H 0.8200 1.1996 0.3712 0.073 Uiso 1 1 calc R
C53 C 0.9773(9) 1.2099(7) 0.4566(7) 0.034(2) Uani 1 1 d U
C54 C 1.0433(11) 1.1581(9) 0.4439(8) 0.057(3) Uani 1 1 d U
H54 H 1.1165 1.1768 0.4969 0.069 Uiso 1 1 calc R
C55 C 1.0029(11) 1.0811(9) 0.3560(8) 0.057(3) Uani 1 1 d U
H55 H 1.0494 1.0493 0.3504 0.068 Uiso 1 1 calc R
C56 C 1.0037(13) 1.4175(10) 0.6410(9) 0.070(4) Uani 1 1 d U
H56 H 0.9574 1.4498 0.6457 0.084 Uiso 1 1 calc R
C57 C 0.9639(13) 1.3455(11) 0.5538(9) 0.071(4) Uani 1 1 d U
H57 H 0.8949 1.3317 0.4986 0.085 Uiso 1 1 calc R
C58 C 1.0219(10) 1.2953(7) 0.5468(6) 0.038(2) Uani 1 1 d U
C59 C 1.1281(9) 1.3221(8) 0.6250(6) 0.043(3) Uani 1 1 d U
H59 H 1.1742 1.2896 0.6208 0.051 Uiso 1 1 calc R
C60 C 1.1630(10) 1.3986(9) 0.7089(8) 0.049(3) Uani 1 1 d U
H60 H 1.2359 1.4190 0.7631 0.059 Uiso 1 1 calc R
N1 N 1.0854(7) 1.4324(6) -0.0877(5) 0.0323(18) Uani 1 1 d U
N2 N 0.9138(7) 1.0673(6) 0.0891(5) 0.0302(17) Uani 1 1 d U
N3 N 0.8998(7) 1.0519(6) 0.2796(5) 0.0298(17) Uani 1 1 d U
N4 N 1.1014(8) 1.4460(6) 0.7193(6) 0.038(2) Uani 1 1 d U
O1 O 1.3241(8) 1.5583(7) -0.0773(5) 0.061(2) Uani 1 1 d U
O2 O 1.2613(7) 1.6601(7) -0.0222(6) 0.060(2) Uani 1 1 d U
O3 O 1.4670(12) 1.4766(8) 0.1559(8) 0.089(3) Uani 1 1 d U
O4 O 1.3008(9) 1.6256(9) 0.2108(8) 0.076(3) Uani 1 1 d U
O5 O 1.6559(9) 1.7302(9) 0.4225(6) 0.073(3) Uani 1 1 d U
O6 O 0.9947(6) 1.5610(6) -0.1782(5) 0.0426(18) Uani 1 1 d U
O7 O 1.0735(7) 1.6536(6) -0.2445(6) 0.0498(19) Uani 1 1 d U
O8 O 0.5688(9) 1.5202(9) -0.6056(7) 0.083(3) Uani 1 1 d U
O9 O 0.5997(12) 1.3513(7) -0.4361(9) 0.102(4) Uani 1 1 d U
O10 O 0.8481(10) 1.4879(8) -0.5123(7) 0.077(3) Uani 1 1 d U
O11 O 1.0035(6) 0.9390(5) 0.1789(5) 0.0372(16) Uani 1 1 d U
O12 O 0.9257(6) 0.8466(5) 0.2430(5) 0.0430(17) Uani 1 1 d U
O13 O 1.1523(10) 1.0159(9) 0.5164(7) 0.079(3) Uani 1 1 d U
O14 O 1.398(2) 1.1394(16) 0.4368(15) 0.157(7) Uani 1 1 d U
O15 O 1.4295(12) 0.9842(11) 0.6061(9) 0.106(4) Uani 1 1 d U
O16 O 0.7392(7) 0.8445(6) 0.0266(6) 0.060(2) Uani 1 1 d U
O17 O 0.6754(7) 0.9430(7) 0.0786(5) 0.063(3) Uani 1 1 d U
O18 O 0.3449(9) 0.7696(9) -0.4260(7) 0.076(3) Uani 1 1 d U
O19 O 0.7054(9) 0.8753(8) -0.2058(8) 0.074(3) Uani 1 1 d U
O20 O 0.5239(12) 1.0233(7) -0.1571(9) 0.086(3) Uani 1 1 d U
Cr1 Cr 1.52618(13) 1.68531(11) 0.20931(10) 0.0296(4) Uani 1 1 d U
Cr2 Cr 0.73703(19) 1.55624(16) -0.40249(14) 0.0554(6) Uani 1 1 d U
Cr3 Cr 1.26307(16) 0.94351(15) 0.40148(13) 0.0480(5) Uani 1 1 d U
Cr4 Cr 0.47441(13) 0.81500(11) -0.20887(10) 0.0304(4) Uani 1 1 d U
Zn1 Zn 1.13215(9) 1.53612(8) -0.14526(7) 0.0291(3) Uani 1 1 d U
Zn2 Zn 0.86767(9) 0.96408(8) 0.14545(7) 0.0301(3) Uani 1 1 d U
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
C2 C1 C6 119.1(9) . .
C2 C1 C7 119.3(11) . .
C6 C1 C7 121.3(10) . .
C2 C1 Cr1 71.4(5) . .
C6 C1 Cr1 70.8(5) . .
C7 C1 Cr1 124.3(7) . .
C3 C2 C1 117.2(11) . .
C3 C2 Cr1 71.9(7) . .
C1 C2 Cr1 71.0(6) . .
C2 C3 C4 126.8(12) . .
C2 C3 Cr1 72.4(6) . .
C4 C3 Cr1 73.9(7) . .
C3 C4 C5 118.2(10) . .
C3 C4 Cr1 71.0(7) . .
C5 C4 Cr1 70.9(6) . .
C4 C5 C6 118.6(11) . .
C4 C5 Cr1 72.3(6) . .
C6 C5 Cr1 70.1(6) . .
C1 C6 C5 120.1(10) . .
C1 C6 Cr1 71.7(6) . .
C5 C6 Cr1 72.2(6) . .
O1 C7 O2 123.5(11) . .
O1 C7 C1 117.8(13) . .
O2 C7 C1 118.7(13) . .
O1 C7 Zn1 67.8(7) . .
O2 C7 Zn1 55.7(6) . .
C1 C7 Zn1 174.1(11) . .
O3 C8 Cr1 172.2(13) . .
O4 C9 Cr1 178.4(10) . .
O5 C10 Cr1 177.3(12) . .
C16 C11 C12 121.2(10) . .
C16 C11 C17 119.2(10) . .
C12 C11 C17 119.5(10) . .
C16 C11 Cr2 76.3(7) . .
C12 C11 Cr2 70.3(5) . .
C17 C11 Cr2 123.7(6) . .
C13 C12 C11 119.3(11) . .
C13 C12 Cr2 74.1(7) . .
C11 C12 Cr2 71.6(5) . .
C12 C13 C14 121.3(12) . .
C12 C13 Cr2 69.8(6) . .
C14 C13 Cr2 73.2(8) . .
C15 C14 C13 119.8(11) . .
C15 C14 Cr2 73.6(8) . .
C13 C14 Cr2 71.0(8) . .
C14 C15 C16 121.9(13) . .
C14 C15 Cr2 71.7(9) . .
C16 C15 Cr2 71.9(7) . .
C11 C16 C15 116.4(13) . .
C11 C16 Cr2 68.2(7) . .
C15 C16 Cr2 70.9(8) . .
O7 C17 O6 125.6(9) . .
O7 C17 C11 119.6(9) . .
O6 C17 C11 114.8(9) . .
O8 C18 Cr2 177.0(15) . .
O9 C19 Cr2 177.8(14) . .
O10 C20 Cr2 176.8(16) . .
N1 C21 C22 120.7(9) . .
C21 C22 C23 121.2(10) . .
C24 C23 C22 117.2(10) . .
C24 C23 C28 122.2(7) . .
C22 C23 C28 120.6(7) . .
C23 C24 C25 119.8(9) . .
N1 C25 C24 122.6(10) . .
C27 C26 N2 122.7(10) . .
C26 C27 C28 121.6(10) . .
C27 C28 C29 116.2(8) . .
C27 C28 C23 123.2(7) . .
C29 C28 C23 120.6(7) . .
C30 C29 C28 118.4(10) . .
N2 C30 C29 125.1(9) . .
C36 C31 C32 118.2(9) . .
C36 C31 C37 120.6(9) . .
C32 C31 C37 121.2(8) . .
C36 C31 Cr3 70.9(5) . .
C32 C31 Cr3 71.7(5) . .
C37 C31 Cr3 126.4(6) . .
C33 C32 C31 121.9(9) . .
C33 C32 Cr3 73.6(6) . .
C31 C32 Cr3 71.4(5) . .
C32 C33 C34 118.0(10) . .
C32 C33 Cr3 69.9(6) . .
C34 C33 Cr3 70.7(7) . .
C33 C34 C35 120.3(11) . .
C33 C34 Cr3 72.9(7) . .
C35 C34 Cr3 69.4(7) . .
C36 C35 C34 118.4(12) . .
C36 C35 Cr3 72.2(7) . .
C34 C35 Cr3 72.2(7) . .
C35 C36 C31 123.1(12) . .
C35 C36 Cr3 72.2(7) . .
C31 C36 Cr3 72.1(6) . .
O12 C37 O11 123.4(9) . .
O12 C37 C31 120.3(9) . .
O11 C37 C31 116.2(9) . .
O13 C38 Cr3 171.4(11) . .
O14 C39 Cr3 172(3) . .
O15 C40 Cr3 176.5(15) . .
C42 C41 C46 118.9(9) . .
C42 C41 C47 119.7(10) . .
C46 C41 C47 121.4(11) . .
C42 C41 Cr4 72.9(6) . .
C46 C41 Cr4 71.7(5) . .
C47 C41 Cr4 126.3(7) . .
C41 C42 C43 119.4(10) . .
C41 C42 Cr4 69.7(6) . .
C43 C42 Cr4 72.8(6) . .
C44 C43 C42 121.2(10) . .
C44 C43 Cr4 71.0(6) . .
C42 C43 Cr4 70.4(6) . .
C43 C44 C45 122.2(9) . .
C43 C44 Cr4 73.3(7) . .
C45 C44 Cr4 72.2(6) . .
C46 C45 C44 115.7(9) . .
C46 C45 Cr4 69.3(5) . .
C44 C45 Cr4 70.0(6) . .
C45 C46 C41 122.5(10) . .
C45 C46 Cr4 73.5(5) . .
C41 C46 Cr4 70.3(6) . .
O17 C47 O16 122.3(10) . .
O17 C47 C41 119.0(12) . .
O16 C47 C41 118.7(11) . .
O17 C47 Zn2 69.0(6) . .
O16 C47 Zn2 53.5(5) . .
C41 C47 Zn2 171.3(10) . .
O18 C48 Cr4 175.0(12) . .
O19 C49 Cr4 172.3(12) . .
O20 C50 Cr4 178.6(11) . .
N3 C51 C52 122.2(10) . .
C51 C52 C53 124.9(12) . .
C52 C53 C54 110.6(9) . .
C52 C53 C58 126.5(8) . .
C54 C53 C58 122.8(7) . .
C55 C54 C53 122.2(9) . .
N3 C55 C54 120.9(11) . .
N4 C56 C57 124.8(12) . .
C58 C57 C56 119.1(11) . .
C57 C58 C59 119.9(10) . .
C57 C58 C53 121.7(8) . .
C59 C58 C53 118.5(8) . .
C58 C59 C60 116.3(10) . .
N4 C60 C59 124.4(10) . .
C25 N1 C21 118.4(9) . .
C25 N1 Zn1 121.4(7) . .
C21 N1 Zn1 120.1(6) . .
C30 N2 C26 115.9(9) . .
C30 N2 Zn2 121.6(6) . .
C26 N2 Zn2 122.5(7) . .
C51 N3 C55 119.2(9) . .
C51 N3 Zn2 122.1(6) . .
C55 N3 Zn2 117.1(7) . .
C56 N4 C60 115.3(10) . .
C56 N4 Zn1 119.2(8) . 1_556
C60 N4 Zn1 124.0(7) . 1_556
C7 O1 Zn1 82.5(8) . .
C7 O2 Zn1 94.4(8) . .
C17 O6 Zn1 110.8(6) . .
C37 O11 Zn2 112.5(7) . .
C47 O16 Zn2 97.0(8) . .
C47 O17 Zn2 81.8(8) . .
C8 Cr1 C10 89.7(5) . .
C8 Cr1 C9 85.9(6) . .
C10 Cr1 C9 92.4(5) . .
C8 Cr1 C6 87.1(5) . .
C10 Cr1 C6 141.9(5) . .
C9 Cr1 C6 125.1(5) . .
C8 Cr1 C3 162.5(5) . .
C10 Cr1 C3 99.0(5) . .
C9 Cr1 C3 108.7(5) . .
C6 Cr1 C3 76.7(5) . .
C8 Cr1 C1 105.5(5) . .
C10 Cr1 C1 164.0(5) . .
C9 Cr1 C1 93.5(4) . .
C6 Cr1 C1 37.5(4) . .
C3 Cr1 C1 65.0(4) . .
C8 Cr1 C2 141.3(5) . .
C10 Cr1 C2 128.4(5) . .
C9 Cr1 C2 85.9(5) . .
C6 Cr1 C2 67.4(5) . .
C3 Cr1 C2 35.7(4) . .
C1 Cr1 C2 37.6(4) . .
C8 Cr1 C5 98.7(5) . .
C10 Cr1 C5 105.8(5) . .
C9 Cr1 C5 161.2(4) . .
C6 Cr1 C5 37.8(4) . .
C3 Cr1 C5 64.5(5) . .
C1 Cr1 C5 67.6(4) . .
C2 Cr1 C5 79.1(5) . .
C8 Cr1 C4 131.4(6) . .
C10 Cr1 C4 87.8(5) . .
C9 Cr1 C4 142.7(5) . .
C6 Cr1 C4 66.8(4) . .
C3 Cr1 C4 35.1(5) . .
C1 Cr1 C4 78.5(4) . .
C2 Cr1 C4 65.6(4) . .
C5 Cr1 C4 36.9(5) . .
C18 Cr2 C20 82.7(7) . .
C18 Cr2 C19 88.8(6) . .
C20 Cr2 C19 87.9(7) . .
C18 Cr2 C12 119.9(6) . .
C20 Cr2 C12 95.0(6) . .
C19 Cr2 C12 151.3(5) . .
C18 Cr2 C11 158.1(6) . .
C20 Cr2 C11 97.2(5) . .
C19 Cr2 C11 113.1(5) . .
C12 Cr2 C11 38.2(4) . .
C18 Cr2 C13 94.7(6) . .
C20 Cr2 C13 119.4(7) . .
C19 Cr2 C13 152.7(5) . .
C12 Cr2 C13 36.1(4) . .
C11 Cr2 C13 66.1(4) . .
C18 Cr2 C14 93.3(6) . .
C20 Cr2 C14 154.8(7) . .
C19 Cr2 C14 117.0(6) . .
C12 Cr2 C14 65.3(5) . .
C11 Cr2 C14 77.4(4) . .
C13 Cr2 C14 35.8(5) . .
C18 Cr2 C15 117.1(6) . .
C20 Cr2 C15 160.1(6) . .
C19 Cr2 C15 91.2(5) . .
C12 Cr2 C15 76.6(5) . .
C11 Cr2 C15 65.0(4) . .
C13 Cr2 C15 63.2(6) . .
C14 Cr2 C15 34.6(6) . .
C18 Cr2 C16 154.0(6) . .
C20 Cr2 C16 122.9(6) . .
C19 Cr2 C16 88.4(4) . .
C12 Cr2 C16 66.1(4) . .
C11 Cr2 C16 35.5(4) . .
C13 Cr2 C16 76.7(5) . .
C14 Cr2 C16 65.3(5) . .
C15 Cr2 C16 37.2(5) . .
C39 Cr3 C38 88.5(10) . .
C39 Cr3 C40 83.7(10) . .
C38 Cr3 C40 82.0(5) . .
C39 Cr3 C35 157.1(10) . .
C38 Cr3 C35 114.2(6) . .
C40 Cr3 C35 96.7(6) . .
C39 Cr3 C36 153.7(9) . .
C38 Cr3 C36 92.0(5) . .
C40 Cr3 C36 122.4(6) . .
C35 Cr3 C36 35.6(5) . .
C39 Cr3 C31 116.7(9) . .
C38 Cr3 C31 93.9(4) . .
C40 Cr3 C31 159.2(5) . .
C35 Cr3 C31 66.3(4) . .
C36 Cr3 C31 37.0(4) . .
C39 Cr3 C32 91.5(9) . .
C38 Cr3 C32 121.8(4) . .
C40 Cr3 C32 155.7(5) . .
C35 Cr3 C32 78.7(4) . .
C36 Cr3 C32 66.0(4) . .
C31 Cr3 C32 36.9(3) . .
C39 Cr3 C34 118.8(10) . .
C38 Cr3 C34 152.4(5) . .
C40 Cr3 C34 96.0(6) . .
C35 Cr3 C34 38.3(6) . .
C36 Cr3 C34 65.7(5) . .
C31 Cr3 C34 78.2(4) . .
C32 Cr3 C34 65.5(4) . .
C39 Cr3 C33 92.2(10) . .
C38 Cr3 C33 158.3(4) . .
C40 Cr3 C33 119.6(5) . .
C35 Cr3 C33 67.6(5) . .
C36 Cr3 C33 77.9(4) . .
C31 Cr3 C33 66.5(4) . .
C32 Cr3 C33 36.5(4) . .
C34 Cr3 C33 36.4(5) . .
C50 Cr4 C49 86.3(6) . .
C50 Cr4 C48 92.0(5) . .
C49 Cr4 C48 88.8(5) . .
C50 Cr4 C41 104.3(5) . .
C49 Cr4 C41 95.2(5) . .
C48 Cr4 C41 163.4(5) . .
C50 Cr4 C46 140.8(4) . .
C49 Cr4 C46 87.0(5) . .
C48 Cr4 C46 126.5(5) . .
C41 Cr4 C46 38.1(4) . .
C50 Cr4 C44 129.9(5) . .
C49 Cr4 C44 143.7(5) . .
C48 Cr4 C44 87.7(5) . .
C41 Cr4 C44 79.5(4) . .
C46 Cr4 C44 66.7(4) . .
C50 Cr4 C42 86.8(5) . .
C49 Cr4 C42 127.4(5) . .
C48 Cr4 C42 143.6(5) . .
C41 Cr4 C42 37.5(4) . .
C46 Cr4 C42 67.2(4) . .
C44 Cr4 C42 66.1(4) . .
C50 Cr4 C45 165.3(5) . .
C49 Cr4 C45 106.8(5) . .
C48 Cr4 C45 94.9(5) . .
C41 Cr4 C45 68.5(4) . .
C46 Cr4 C45 37.2(3) . .
C44 Cr4 C45 37.8(4) . .
C42 Cr4 C45 80.0(4) . .
C50 Cr4 C43 99.0(5) . .
C49 Cr4 C43 161.9(4) . .
C48 Cr4 C43 108.2(5) . .
C41 Cr4 C43 66.8(4) . .
C46 Cr4 C43 77.9(4) . .
C44 Cr4 C43 35.6(4) . .
C42 Cr4 C43 36.8(4) . .
C45 Cr4 C43 66.5(4) . .
O6 Zn1 O2 103.4(4) . .
O6 Zn1 N1 98.0(3) . .
O2 Zn1 N1 104.3(3) . .
O6 Zn1 N4 103.6(3) . 1_554
O2 Zn1 N4 140.7(4) . 1_554
N1 Zn1 N4 99.6(3) . 1_554
O6 Zn1 O1 162.2(3) . .
O2 Zn1 O1 59.6(4) . .
N1 Zn1 O1 91.8(3) . .
N4 Zn1 O1 89.3(3) 1_554 .
O6 Zn1 C7 133.2(5) . .
O2 Zn1 C7 29.9(4) . .
N1 Zn1 C7 98.5(3) . .
N4 Zn1 C7 116.3(4) 1_554 .
O1 Zn1 C7 29.7(4) . .
O11 Zn2 O16 104.8(4) . .
O11 Zn2 N3 102.4(3) . .
O16 Zn2 N3 139.9(4) . .
O11 Zn2 N2 98.7(3) . .
O16 Zn2 N2 104.6(3) . .
N3 Zn2 N2 99.8(3) . .
O11 Zn2 O17 162.5(3) . .
O16 Zn2 O17 58.7(4) . .
N3 Zn2 O17 89.6(3) . .
N2 Zn2 O17 91.6(3) . .
O11 Zn2 C47 134.2(4) . .
O16 Zn2 C47 29.5(4) . .
N3 Zn2 C47 116.1(4) . .
N2 Zn2 C47 98.2(3) . .
O17 Zn2 C47 29.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.426(16) .
C1 C6 1.419(17) .
C1 C7 1.491(14) .
C1 Cr1 2.213(8) .
C2 C3 1.359(17) .
C2 Cr1 2.217(11) .
C3 C4 1.344(19) .
C3 Cr1 2.211(12) .
C4 C5 1.415(18) .
C4 Cr1 2.247(11) .
C5 C6 1.433(15) .
C5 Cr1 2.228(11) .
C6 Cr1 2.200(10) .
C7 O1 1.257(17) .
C7 O2 1.257(17) .
C7 Zn1 2.516(12) .
C8 O3 1.153(16) .
C8 Cr1 1.822(12) .
C9 O4 1.126(15) .
C9 Cr1 1.849(11) .
C10 O5 1.142(13) .
C10 Cr1 1.837(10) .
C11 C16 1.383(17) .
C11 C12 1.440(15) .
C11 C17 1.525(12) .
C11 Cr2 2.210(9) .
C12 C13 1.378(16) .
C12 Cr2 2.193(11) .
C13 C14 1.39(2) .
C13 Cr2 2.247(11) .
C14 C15 1.36(2) .
C14 Cr2 2.276(15) .
C15 C16 1.470(18) .
C15 Cr2 2.299(14) .
C16 Cr2 2.312(14) .
C17 O7 1.234(13) .
C17 O6 1.279(12) .
C18 O8 1.171(17) .
C18 Cr2 1.834(15) .
C19 O9 1.102(14) .
C19 Cr2 1.900(9) .
C20 O10 1.069(17) .
C20 Cr2 1.881(16) .
C21 N1 1.358(12) .
C21 C22 1.397(15) .
C22 C23 1.387(15) .
C23 C24 1.367(15) .
C23 C28 1.494(8) .
C24 C25 1.411(15) .
C25 N1 1.332(14) .
C26 C27 1.349(15) .
C26 N2 1.369(12) .
C27 C28 1.383(15) .
C28 C29 1.407(12) .
C29 C30 1.382(14) .
C30 N2 1.319(14) .
C31 C36 1.403(14) .
C31 C32 1.405(13) .
C31 C37 1.489(13) .
C31 Cr3 2.217(9) .
C32 C33 1.406(15) .
C32 Cr3 2.220(8) .
C33 C34 1.409(18) .
C33 Cr3 2.267(12) .
C34 C35 1.46(2) .
C34 Cr3 2.239(13) .
C35 C36 1.345(18) .
C35 Cr3 2.201(13) .
C36 Cr3 2.202(11) .
C37 O12 1.219(13) .
C37 O11 1.276(12) .
C38 O13 1.202(16) .
C38 Cr3 1.833(14) .
C39 O14 1.16(3) .
C39 Cr3 1.71(3) .
C40 O15 1.125(15) .
C40 Cr3 1.869(10) .
C41 C42 1.407(16) .
C41 C46 1.421(15) .
C41 C47 1.512(14) .
C41 Cr4 2.170(10) .
C42 C43 1.405(14) .
C42 Cr4 2.211(10) .
C43 C44 1.363(16) .
C43 Cr4 2.241(11) .
C44 C45 1.444(15) .
C44 Cr4 2.213(11) .
C45 C46 1.414(13) .
C45 Cr4 2.243(9) .
C46 Cr4 2.188(10) .
C47 O17 1.234(16) .
C47 O16 1.241(16) .
C47 Zn2 2.501(10) .
C48 O18 1.160(14) .
C48 Cr4 1.873(11) .
C49 O19 1.169(15) .
C49 Cr4 1.853(12) .
C50 O20 1.148(15) .
C50 Cr4 1.843(12) .
C51 N3 1.323(14) .
C51 C52 1.343(16) .
C52 C53 1.416(15) .
C53 C54 1.441(16) .
C53 C58 1.482(8) .
C54 C55 1.402(16) .
C55 N3 1.340(13) .
C56 N4 1.311(15) .
C56 C57 1.356(17) .
C57 C58 1.313(17) .
C58 C59 1.387(14) .
C59 C60 1.376(15) .
C60 N4 1.328(14) .
N1 Zn1 2.100(8) .
N2 Zn2 2.078(8) .
N3 Zn2 2.054(7) .
N4 Zn1 2.092(8) 1_556
O1 Zn1 2.349(10) .
O2 Zn1 2.085(9) .
O6 Zn1 1.976(8) .
O11 Zn2 1.957(7) .
O16 Zn2 2.025(8) .
O17 Zn2 2.359(10) .
Zn1 N4 2.092(8) 1_554
