#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:28:04 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179897 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/93/7019329.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_7019329
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 H26 Cd N4 O9 Zn'
_chemical_formula_sum            'C48 H26 Cd N4 O9 Zn'
_chemical_formula_weight         980.50
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-01-06
_audit_creation_method
;
Olex2 1.1
(compiled Nov 1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.624(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.255(4)
_cell_length_b                   9.3888(19)
_cell_length_c                   34.534(7)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.315
_cell_measurement_theta_min      3.263
_cell_volume                     5836(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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 0.863
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            23675
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         8.53
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.9137
_exptl_absorpt_correction_T_min  0.8248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular blocks'
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         4.112
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.0069(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         6142
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.1157
_refine_ls_shift/su_max          0.368
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0959P)²+130.3883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2696
_refine_ls_wR_factor_ref         0.2754
_reflns_number_gt                5307
_reflns_number_total             6142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30184a.txt
_cod_data_source_block           Structure_1-Zn
_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               7019329
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C39 C 0.0923(9) 0.0678(14) 0.3674(5) 0.054(3) Uani 1 1 d U A 4
H39 H 0.0718 -0.0242 0.3614 0.065 Uiso 1 1 calc R A 4
C34 C 0.1607(9) 0.0800(13) 0.3902(5) 0.052(3) Uani 1 1 d U A 4
H34 H 0.1872 -0.0037 0.3995 0.062 Uiso 1 1 calc R A 4
C37 C 0.0826(9) 0.3124(13) 0.3621(4) 0.050(3) Uani 1 1 d U A 4
H37 H 0.0557 0.3956 0.3527 0.060 Uiso 1 1 calc R A 4
C35 C 0.1916(8) 0.2098(13) 0.3999(4) 0.044(3) Uani 1 1 d U A 4
C38 C 0.0531(9) 0.1850(13) 0.3531(4) 0.046(3) Uani 1 1 d U . 4
C36 C 0.1553(10) 0.3258(15) 0.3858(4) 0.056(4) Uani 1 1 d . A 4
H36 H 0.1769 0.4172 0.3913 0.068 Uiso 1 1 calc R A 4
C48 C 0.1208(8) 0.7585(14) 0.7888(3) 0.036(3) Uani 1 1 d . . 4
C24 C 0.5938(8) -0.1873(11) 0.3225(3) 0.033(3) Uani 1 1 d . . 4
O8 O 0.1711(6) 0.7019(10) 0.7752(2) 0.050(2) Uani 1 1 d D . 4
Cd1 Cd 0.15547(5) 0.84643(9) 0.71871(2) 0.0345(5) Uani 1 1 d D . 1
Zn2 Zn 0.44090(11) 0.2492(2) 0.48083(5) 0.0601(7) Uani 1 1 d . A .
C17 C 0.5598(8) 0.3552(15) 0.5481(3) 0.043(3) Uani 1 1 d . . .
C15 C 0.6038(8) 0.1608(14) 0.5077(3) 0.041(3) Uani 1 1 d . A .
C1 C 0.3737(7) 0.4619(12) 0.5467(3) 0.026(3) Uani 1 1 d . . .
C7 C 0.3259(9) 0.1695(15) 0.4088(4) 0.051(4) Uani 1 1 d . A .
C11 C 0.5088(7) 0.0333(12) 0.4147(3) 0.033(3) Uani 1 1 d . . .
C16 C 0.6149(7) 0.2554(13) 0.5390(3) 0.033(3) Uani 1 1 d . . .
C13 C 0.6256(7) -0.0066(14) 0.4639(4) 0.040(3) Uani 1 1 d . . .
H13 H 0.6473 -0.0812 0.4511 0.048 Uiso 1 1 calc R . .
C10 C 0.4381(8) 0.0846(13) 0.4051(4) 0.039(3) Uani 1 1 d . A .
C18 C 0.5715(9) 0.4641(15) 0.5783(4) 0.049(4) Uani 1 1 d . . .
H18 H 0.6178 0.4904 0.5934 0.059 Uiso 1 1 calc R . .
C14 C 0.6553(8) 0.0565(15) 0.4989(4) 0.045(4) Uani 1 1 d . . .
H14 H 0.7019 0.0344 0.5145 0.054 Uiso 1 1 calc R . .
C19 C 0.5052(7) 0.5210(14) 0.5811(3) 0.034(3) Uani 1 1 d . . .
H19 H 0.4961 0.5954 0.5983 0.041 Uiso 1 1 calc R . .
C4 C 0.2138(10) 0.3457(18) 0.4795(5) 0.063(4) Uani 1 1 d . . .
H4 H 0.1623 0.3318 0.4701 0.075 Uiso 1 1 calc R . .
C5 C 0.2730(10) 0.3003(15) 0.4605(4) 0.054(4) Uani 1 1 d . A .
C20 C 0.4491(8) 0.4465(14) 0.5524(3) 0.038(3) Uani 1 1 d . . .
C2 C 0.3204(7) 0.4054(14) 0.5166(4) 0.039(3) Uani 1 1 d . A .
C6 C 0.2673(8) 0.2239(15) 0.4244(4) 0.046(3) Uani 1 1 d . . .
C12 C 0.5580(8) 0.0594(12) 0.4509(3) 0.039(3) Uani 1 1 d . A .
C9 C 0.3903(9) 0.0668(16) 0.3667(4) 0.054(4) Uani 1 1 d . A .
H9 H 0.4051 0.0293 0.3437 0.065 Uiso 1 1 calc R . .
C3 C 0.2431(9) 0.4126(17) 0.5136(4) 0.055(4) Uani 1 1 d . . .
H3 H 0.2163 0.4559 0.5318 0.066 Uiso 1 1 calc R . .
C8 C 0.3215(10) 0.113(2) 0.3701(5) 0.071(5) Uani 1 1 d . . .
H8 H 0.2785 0.1091 0.3504 0.085 Uiso 1 1 calc R A .
N2 N 0.4867(6) 0.3491(11) 0.5325(3) 0.038(3) Uani 1 1 d . . .
N3 N 0.3398(6) 0.3301(11) 0.4849(3) 0.040(3) Uani 1 1 d . . .
N4 N 0.3978(6) 0.1542(11) 0.4286(3) 0.039(3) Uani 1 1 d . . .
N1 N 0.5427(6) 0.1580(10) 0.4789(3) 0.031(2) Uani 1 1 d . . .
C21 C 0.5412(7) -0.0472(13) 0.3844(3) 0.032(3) Uani 1 1 d . . .
C23 C 0.5353(7) -0.2429(12) 0.3377(3) 0.029(3) Uani 1 1 d . . .
H23 H 0.5120 -0.3275 0.3267 0.035 Uiso 1 1 calc R . 4
C22 C 0.5090(8) -0.1772(12) 0.3694(4) 0.038(3) Uani 1 1 d . . .
H22 H 0.4701 -0.2197 0.3805 0.046 Uiso 1 1 calc R . .
C25 C 0.6274(9) -0.0655(16) 0.3398(4) 0.054(4) Uani 1 1 d . . .
H25 H 0.6695 -0.0274 0.3306 0.064 Uiso 1 1 calc R . 4
C26 C 0.6010(10) 0.0006(15) 0.3696(4) 0.053(4) Uani 1 1 d . . .
H26 H 0.6255 0.0840 0.3807 0.064 Uiso 1 1 calc R . .
C28 C 0.3049(9) 0.6726(12) 0.5694(3) 0.040(3) Uani 1 1 d . . .
H28 H 0.3009 0.7133 0.5440 0.048 Uiso 1 1 calc R . .
C27 C 0.3429(7) 0.5462(14) 0.5779(3) 0.035(3) Uani 1 1 d . . .
C30 C 0.2779(8) 0.6883(13) 0.6347(3) 0.036(3) Uani 1 1 d U . .
C29 C 0.2721(7) 0.7411(11) 0.5984(3) 0.030(3) Uani 1 1 d . . .
H29 H 0.2452 0.8269 0.5921 0.036 Uiso 1 1 calc R . .
C31 C 0.3206(9) 0.5667(16) 0.6437(4) 0.052(3) Uani 1 1 d U . .
H31 H 0.3289 0.5304 0.6697 0.063 Uiso 1 1 calc R . .
C32 C 0.3503(10) 0.4998(17) 0.6152(4) 0.060(5) Uani 1 1 d . . .
H32 H 0.3780 0.4152 0.6220 0.073 Uiso 1 1 calc R . .
C33 C 0.2411(7) 0.7612(14) 0.6650(3) 0.031(3) Uani 1 1 d U . .
O2 O 0.2041(6) 0.8691(10) 0.6563(2) 0.045(2) Uani 1 1 d . . .
O1 O 0.2469(5) 0.7064(11) 0.6983(2) 0.046(2) Uani 1 1 d . . .
C40 C 0.0226(8) 0.8264(12) 0.6726(4) 0.035(3) Uani 1 1 d . . .
O3 O 0.0545(6) 0.7151(10) 0.6848(3) 0.047(2) Uani 1 1 d . . .
O4 O 0.0479(5) 0.9488(8) 0.6820(2) 0.040(2) Uani 1 1 d . . .
C42 C 0.6877(8) 0.2650(13) 0.5637(4) 0.038(3) Uani 1 1 d . . .
C43 C 0.6982(10) 0.2501(19) 0.6051(4) 0.063(4) Uani 1 1 d . . .
H43 H 0.6572 0.2247 0.6173 0.076 Uiso 1 1 calc R . .
C41 C 0.7538(9) 0.2883(18) 0.5482(4) 0.056(4) Uani 1 1 d . . .
H41 H 0.7509 0.2989 0.5206 0.067 Uiso 1 1 calc R . .
C45 C 0.8300(11) 0.2966(16) 0.6124(6) 0.068(3) Uani 1 1 d U . .
C44 C 0.8220(10) 0.296(2) 0.5718(6) 0.075(5) Uani 1 1 d . . .
H44 H 0.8652 0.3011 0.5600 0.090 Uiso 1 1 calc R . .
C46 C 0.7670(11) 0.2718(16) 0.6279(6) 0.068(3) Uani 1 1 d U . .
H46 H 0.7707 0.2693 0.6557 0.082 Uiso 1 1 calc R . .
C47 C 0.9072(12) 0.3058(16) 0.6359(7) 0.068(3) Uani 1 1 d U . .
O6 O 0.9619(8) 0.3137(14) 0.6238(6) 0.117(6) Uani 1 1 d . . .
O5 O 0.9092(10) 0.3069(15) 0.6717(6) 0.112(6) Uani 1 1 d . . .
O7 O 0.0885(6) 0.8658(10) 0.7746(3) 0.047(2) Uani 1 1 d . . .
O9 O 0.2153(8) 1.0469(14) 0.7385(3) 0.094(5) Uani 1 1 d D . .
H9A H 0.241(14) 1.097(13) 0.725(4) 0.140 Uiso 1 1 d D B 1
H9B H 0.208(13) 1.098(13) 0.758(5) 0.140 Uiso 1 1 d D C 1
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'
Zn Zn 0.2839 1.4301 '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'
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
C38 C39 C34 121.1(13) . .
C35 C34 C39 121.3(12) . .
C38 C37 C36 120.6(13) . .
C34 C35 C6 121.6(12) . .
C36 C35 C34 118.9(14) . .
C36 C35 C6 119.5(13) . .
C39 C38 C40 121.9(12) . 3_566
C37 C38 C39 118.4(15) . .
C37 C38 C40 119.7(12) . 3_566
C35 C36 C37 119.6(12) . .
O8 C48 C24 118.1(12) . 4_566
O8 C48 O7 123.2(12) . .
O7 C48 C24 118.5(12) . 4_566
C23 C24 C48 120.5(11) . 4_665
C23 C24 C25 117.9(10) . .
C25 C24 C48 121.6(12) . 4_665
O2 Cd1 C33 26.6(3) . .
O2 Cd1 C40 84.8(3) . .
O1 Cd1 C33 27.0(3) . .
O1 Cd1 O2 53.4(3) . .
O1 Cd1 C40 113.9(4) . .
O1 Cd1 O3 95.4(3) . .
O1 Cd1 O4 130.0(3) . .
O1 Cd1 O7 139.1(3) . .
C40 Cd1 C33 98.1(4) . .
O3 Cd1 C33 89.9(4) . .
O3 Cd1 O2 88.7(3) . .
O3 Cd1 C40 27.5(3) . .
O3 Cd1 O7 88.8(3) . .
O4 Cd1 C33 105.9(3) . .
O4 Cd1 O2 83.3(3) . .
O4 Cd1 C40 28.1(3) . .
O4 Cd1 O3 55.6(3) . .
O4 Cd1 O7 85.0(3) . .
O7 Cd1 C33 165.7(3) . .
O7 Cd1 O2 167.4(3) . .
O7 Cd1 C40 87.2(4) . .
O9 Cd1 C33 98.5(4) . .
O9 Cd1 O2 88.0(3) . .
O9 Cd1 O1 103.3(4) . .
O9 Cd1 C40 126.3(5) . .
O9 Cd1 O3 153.8(5) . .
O9 Cd1 O4 98.2(5) . .
O9 Cd1 O7 88.9(3) . .
N3 Zn2 N2 90.7(4) . .
N3 Zn2 N4 90.2(4) . .
N3 Zn2 N1 176.8(4) . .
N4 Zn2 N2 178.1(4) . .
N4 Zn2 N1 90.4(4) . .
N1 Zn2 N2 88.9(4) . .
C16 C17 C18 126.0(13) . .
N2 C17 C16 124.2(12) . .
N2 C17 C18 109.4(12) . .
C16 C15 C14 126.2(13) . .
N1 C15 C16 125.1(11) . .
N1 C15 C14 108.7(12) . .
C20 C1 C2 128.5(11) . .
C20 C1 C27 116.0(10) . .
C2 C1 C27 115.4(11) . .
C6 C7 C8 125.3(13) . .
C6 C7 N4 125.7(12) . .
N4 C7 C8 108.9(12) . .
C10 C11 C12 125.5(11) . .
C10 C11 C21 118.5(11) . .
C12 C11 C21 115.8(11) . .
C17 C16 C42 115.6(11) . .
C15 C16 C17 124.5(12) . .
C15 C16 C42 119.7(11) . .
C14 C13 C12 107.0(11) . .
C11 C10 C9 125.0(12) . .
N4 C10 C11 127.8(12) . .
N4 C10 C9 107.2(13) . .
C19 C18 C17 107.9(13) . .
C13 C14 C15 107.8(12) . .
C18 C19 C20 107.2(11) . .
C3 C4 C5 108.5(15) . .
C4 C5 C6 127.2(15) . .
N3 C5 C4 108.6(12) . .
N3 C5 C6 123.9(13) . .
C1 C20 C19 127.9(11) . .
C1 C20 N2 124.6(12) . .
N2 C20 C19 107.4(12) . .
C3 C2 C1 127.1(12) . .
C3 C2 N3 110.4(12) . .
N3 C2 C1 122.4(11) . .
C7 C6 C35 116.9(12) . .
C7 C6 C5 125.5(14) . .
C5 C6 C35 117.5(12) . .
C13 C12 C11 126.9(11) . .
C13 C12 N1 109.9(11) . .
N1 C12 C11 123.1(12) . .
C8 C9 C10 107.8(12) . .
C4 C3 C2 106.9(13) . .
C9 C8 C7 107.0(12) . .
C17 N2 Zn2 126.3(8) . .
C17 N2 C20 108.1(10) . .
C20 N2 Zn2 124.3(9) . .
C5 N3 Zn2 127.0(8) . .
C5 N3 C2 105.3(10) . .
C2 N3 Zn2 126.7(8) . .
C7 N4 Zn2 125.7(8) . .
C10 N4 Zn2 124.8(10) . .
C10 N4 C7 108.8(11) . .
C15 N1 Zn2 127.0(8) . .
C15 N1 C12 106.4(10) . .
C12 N1 Zn2 125.7(9) . .
C22 C21 C11 120.4(11) . .
C26 C21 C11 122.3(11) . .
C26 C21 C22 117.3(11) . .
C24 C23 C22 121.3(11) . .
C23 C22 C21 119.2(11) . .
C26 C25 C24 121.1(12) . .
C21 C26 C25 122.9(13) . .
C27 C28 C29 120.0(10) . .
C28 C27 C1 122.0(9) . .
C32 C27 C1 121.4(12) . .
C32 C27 C28 116.6(11) . .
C29 C30 C31 118.0(11) . .
C29 C30 C33 120.7(11) . .
C31 C30 C33 121.3(10) . .
C30 C29 C28 121.5(11) . .
C32 C31 C30 119.8(11) . .
C27 C32 C31 123.9(13) . .
C30 C33 Cd1 168.3(9) . .
O2 C33 Cd1 64.6(6) . .
O2 C33 C30 119.9(10) . .
O2 C33 O1 121.6(10) . .
O1 C33 Cd1 57.7(6) . .
O1 C33 C30 118.4(11) . .
C33 O2 Cd1 88.8(6) . .
C33 O1 Cd1 95.3(7) . .
C38 C40 Cd1 179.5(9) 3_566 .
O3 C40 C38 118.1(10) . 3_566
O3 C40 Cd1 61.8(7) . .
O3 C40 O4 123.5(13) . .
O4 C40 C38 118.3(11) . 3_566
O4 C40 Cd1 61.7(7) . .
C40 O3 Cd1 90.7(8) . .
C40 O4 Cd1 90.2(8) . .
C43 C42 C16 122.8(13) . .
C43 C42 C41 114.7(13) . .
C41 C42 C16 122.6(11) . .
C46 C43 C42 121.2(17) . .
C44 C41 C42 121.8(14) . .
C44 C45 C47 118.4(19) . .
C46 C45 C44 116.2(16) . .
C46 C45 C47 124.9(19) . .
C41 C44 C45 122.4(17) . .
C45 C46 C43 123.1(18) . .
O6 C47 C45 127(2) . .
O6 C47 O5 119(2) . .
O5 C47 C45 114(2) . .
C48 O7 Cd1 89.0(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C39 C34 1.36(2) .
C39 C38 1.36(2) .
C34 C35 1.36(2) .
C37 C38 1.33(2) .
C37 C36 1.44(2) .
C35 C36 1.33(2) .
C35 C6 1.50(2) .
C38 C40 1.52(2) 3_566
C48 C24 1.497(18) 4_566
C48 O8 1.220(16) .
C48 O7 1.227(16) .
C24 C48 1.497(18) 4_665
C24 C23 1.370(17) .
C24 C25 1.385(18) .
Cd1 C33 2.738(11) .
Cd1 O2 2.473(8) .
Cd1 O1 2.325(8) .
Cd1 C40 2.676(14) .
Cd1 O3 2.359(9) .
Cd1 O4 2.357(9) .
Cd1 O7 2.459(8) .
Cd1 O9 2.226(10) .
Zn2 N2 2.066(10) .
Zn2 N3 2.022(11) .
Zn2 N4 2.048(10) .
Zn2 N1 2.057(10) .
C17 C16 1.45(2) .
C17 C18 1.451(19) .
C17 N2 1.354(18) .
C15 C16 1.389(18) .
C15 C14 1.42(2) .
C15 N1 1.366(17) .
C1 C20 1.366(18) .
C1 C2 1.404(18) .
C1 C27 1.517(17) .
C7 C6 1.37(2) .
C7 C8 1.43(2) .
C7 N4 1.381(18) .
C11 C10 1.365(19) .
C11 C12 1.432(19) .
C11 C21 1.491(17) .
C16 C42 1.457(19) .
C13 C14 1.37(2) .
C13 C12 1.387(19) .
C10 C9 1.47(2) .
C10 N4 1.352(17) .
C18 C19 1.34(2) .
C19 C20 1.477(19) .
C4 C5 1.42(2) .
C4 C3 1.36(2) .
C5 C6 1.43(2) .
C5 N3 1.39(2) .
C20 N2 1.390(17) .
C2 C3 1.40(2) .
C2 N3 1.400(16) .
C12 N1 1.401(15) .
C9 C8 1.35(2) .
C21 C22 1.415(18) .
C21 C26 1.355(19) .
C23 C22 1.408(17) .
C25 C26 1.36(2) .
C28 C27 1.382(19) .
C28 C29 1.406(17) .
C27 C32 1.346(18) .
C30 C29 1.334(16) .
C30 C31 1.388(19) .
C30 C33 1.500(18) .
C31 C32 1.35(2) .
C33 O2 1.227(15) .
C33 O1 1.248(14) .
C40 C38 1.52(2) 3_566
C40 O3 1.236(15) .
C40 O4 1.260(14) .
C42 C43 1.41(2) .
C42 C41 1.42(2) .
C43 C46 1.38(2) .
C41 C44 1.37(2) .
C45 C44 1.38(3) .
C45 C46 1.37(3) .
C45 C47 1.51(3) .
C47 O6 1.15(3) .
C47 O5 1.23(3) .
#BEGIN Loops that were not found in dictionaries:
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.677 -0.743 0.177 2576.5 0.0
#END Loops that were not found in dictionaries
