#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:27:13 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179750 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/46/7004633.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_7004633
loop_
_publ_author_name
'Bachmann, Julien'
'Teets, Thomas S.'
'Nocera, Daniel G.'
_publ_section_title
;
 Proton storage in the periphery of zirconium(iv) porphyrinogen
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              4549
_journal_paper_doi               10.1039/b809366k
_journal_year                    2008
_chemical_formula_sum            'C56 H66 N8 O Zr2'
_chemical_formula_weight         1049.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.0830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.064(2)
_cell_length_b                   12.5032(6)
_cell_length_c                   19.0221(9)
_cell_measurement_temperature    100(2)
_cell_volume                     9817.8(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23488
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         7051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0283P)²+19.0312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                6169
_reflns_number_total             7051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809366k.txt
_cod_data_source_block           c05044t
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        9817.9(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7004633
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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
Zr1 Zr 0.078373(6) 0.28169(2) 0.160146(14) 0.01514(9) Uani 1 1 d . . .
Zr2 Zr 0.170988(6) 0.32082(2) 0.203908(13) 0.01504(9) Uani 1 1 d . . .
O1 O 0.12524(4) 0.28772(14) 0.17885(9) 0.0179(4) Uani 1 1 d . . .
N1 N 0.06793(5) 0.11787(18) 0.11554(12) 0.0197(5) Uani 1 1 d . . .
N2 N 0.08802(5) 0.18151(18) 0.26443(12) 0.0193(5) Uani 1 1 d . . .
N3 N 0.06132(5) 0.39329(18) 0.23587(12) 0.0188(5) Uani 1 1 d . . .
N4 N 0.03805(5) 0.35966(19) 0.06958(12) 0.0197(5) Uani 1 1 d . . .
N5 N 0.19425(5) 0.16544(18) 0.23953(12) 0.0188(5) Uani 1 1 d . . .
N6 N 0.17153(5) 0.23741(18) 0.09614(12) 0.0188(5) Uani 1 1 d . . .
N7 N 0.17965(5) 0.46025(18) 0.13799(12) 0.0190(5) Uani 1 1 d . . .
N8 N 0.20263(6) 0.41890(19) 0.30173(12) 0.0224(6) Uani 1 1 d . . .
C1 C 0.05999(7) 0.1043(2) 0.04122(15) 0.0211(6) Uani 1 1 d . . .
C2 C 0.06702(7) 0.0027(2) 0.02284(16) 0.0261(7) Uani 1 1 d . . .
H2 H 0.0641 -0.0257 -0.0243 0.031 Uiso 1 1 calc R . .
C3 C 0.07942(7) -0.0523(2) 0.08736(16) 0.0257(7) Uani 1 1 d . . .
H3 H 0.0864 -0.1247 0.0915 0.031 Uiso 1 1 calc R . .
C4 C 0.07950(7) 0.0182(2) 0.14287(16) 0.0223(7) Uani 1 1 d . . .
C5 C 0.08639(7) -0.0068(2) 0.22184(16) 0.0248(7) Uani 1 1 d . . .
C6 C 0.05415(8) -0.0185(3) 0.24745(18) 0.0341(8) Uani 1 1 d . . .
H6A H 0.0407 0.0447 0.2332 0.051 Uiso 1 1 calc R . .
H6B H 0.0583 -0.0254 0.2997 0.051 Uiso 1 1 calc R . .
H6C H 0.0428 -0.0825 0.2258 0.051 Uiso 1 1 calc R . .
C7 C 0.10563(8) -0.1114(2) 0.23631(18) 0.0341(8) Uani 1 1 d . . .
H7A H 0.0947 -0.1678 0.2048 0.051 Uiso 1 1 calc R . .
H7B H 0.1070 -0.1325 0.2864 0.051 Uiso 1 1 calc R . .
H7C H 0.1275 -0.1008 0.2269 0.051 Uiso 1 1 calc R . .
C8 C 0.10772(7) 0.0842(2) 0.26421(15) 0.0219(6) Uani 1 1 d . . .
H8 H 0.1266 0.0997 0.2409 0.026 Uiso 1 1 calc R . .
C9 C 0.11946(7) 0.0601(2) 0.34113(16) 0.0253(7) Uani 1 1 d . . .
H9 H 0.1340 0.0041 0.3593 0.030 Uiso 1 1 calc R . .
C10 C 0.10651(7) 0.1289(2) 0.38054(16) 0.0263(7) Uani 1 1 d . . .
H10 H 0.1095 0.1297 0.4313 0.032 Uiso 1 1 calc R . .
C11 C 0.08668(7) 0.2035(2) 0.33087(15) 0.0221(7) Uani 1 1 d . . .
C12 C 0.06553(7) 0.2894(2) 0.35255(16) 0.0260(7) Uani 1 1 d . . .
C13 C 0.03073(7) 0.2425(3) 0.33517(18) 0.0343(8) Uani 1 1 d . . .
H13A H 0.0240 0.2340 0.2832 0.052 Uiso 1 1 calc R . .
H13B H 0.0158 0.2913 0.3528 0.052 Uiso 1 1 calc R . .
H13C H 0.0304 0.1728 0.3585 0.052 Uiso 1 1 calc R . .
C14 C 0.07422(9) 0.3120(3) 0.43283(17) 0.0396(9) Uani 1 1 d . . .
H14A H 0.0724 0.2459 0.4595 0.059 Uiso 1 1 calc R . .
H14B H 0.0594 0.3658 0.4456 0.059 Uiso 1 1 calc R . .
H14C H 0.0965 0.3387 0.4450 0.059 Uiso 1 1 calc R . .
C15 C 0.06670(7) 0.3919(2) 0.31094(15) 0.0214(7) Uani 1 1 d . . .
C16 C 0.06883(7) 0.4940(2) 0.33685(16) 0.0246(7) Uani 1 1 d . . .
H16 H 0.0729 0.5143 0.3859 0.030 Uiso 1 1 calc R . .
C17 C 0.06390(7) 0.5640(2) 0.27743(16) 0.0245(7) Uani 1 1 d . . .
H17 H 0.0642 0.6400 0.2789 0.029 Uiso 1 1 calc R . .
C18 C 0.05870(6) 0.5014(2) 0.21728(15) 0.0202(6) Uani 1 1 d . . .
C19 C 0.04740(7) 0.5330(2) 0.13977(15) 0.0193(6) Uani 1 1 d . . .
C20 C 0.01017(7) 0.5418(2) 0.12425(16) 0.0256(7) Uani 1 1 d . . .
H20A H 0.0008 0.4745 0.1370 0.038 Uiso 1 1 calc R . .
H20B H 0.0025 0.5564 0.0732 0.038 Uiso 1 1 calc R . .
H20C H 0.0036 0.6002 0.1527 0.038 Uiso 1 1 calc R . .
C21 C 0.06203(7) 0.6397(2) 0.12380(16) 0.0261(7) Uani 1 1 d . . .
H21A H 0.0550 0.6957 0.1535 0.039 Uiso 1 1 calc R . .
H21B H 0.0547 0.6575 0.0731 0.039 Uiso 1 1 calc R . .
H21C H 0.0857 0.6345 0.1346 0.039 Uiso 1 1 calc R . .
C22 C 0.05771(6) 0.4458(2) 0.09377(14) 0.0179(6) Uani 1 1 d . . .
C23 C 0.08783(6) 0.4355(2) 0.07286(14) 0.0189(6) Uani 1 1 d . . .
H23 H 0.1059 0.4888 0.0808 0.023 Uiso 1 1 calc R . .
C24 C 0.08642(7) 0.3404(2) 0.03314(14) 0.0202(6) Uani 1 1 d . . .
H24 H 0.1033 0.3132 0.0071 0.024 Uiso 1 1 calc R . .
C25 C 0.05532(7) 0.2971(2) 0.03030(14) 0.0194(6) Uani 1 1 d . . .
C26 C 0.04277(7) 0.1931(2) -0.00420(15) 0.0227(7) Uani 1 1 d . . .
C27 C 0.00612(7) 0.1824(3) -0.00762(17) 0.0289(7) Uani 1 1 d . . .
H27A H -0.0015 0.1149 -0.0311 0.043 Uiso 1 1 calc R . .
H27B H -0.0051 0.2423 -0.0350 0.043 Uiso 1 1 calc R . .
H27C H 0.0016 0.1832 0.0411 0.043 Uiso 1 1 calc R . .
C28 C 0.04971(8) 0.1884(3) -0.08062(16) 0.0327(8) Uani 1 1 d . . .
H28A H 0.0731 0.1925 -0.0786 0.049 Uiso 1 1 calc R . .
H28B H 0.0390 0.2486 -0.1086 0.049 Uiso 1 1 calc R . .
H28C H 0.0414 0.1210 -0.1033 0.049 Uiso 1 1 calc R . .
C29 C 0.20342(7) 0.1452(2) 0.31312(15) 0.0218(7) Uani 1 1 d . . .
C30 C 0.20496(7) 0.0379(2) 0.32559(17) 0.0300(8) Uani 1 1 d . . .
H30 H 0.2104 0.0037 0.3709 0.036 Uiso 1 1 calc R . .
C31 C 0.19695(7) -0.0129(2) 0.25830(17) 0.0296(7) Uani 1 1 d . . .
H31 H 0.1962 -0.0880 0.2502 0.036 Uiso 1 1 calc R . .
C32 C 0.19049(7) 0.0644(2) 0.20662(16) 0.0228(7) Uani 1 1 d . . .
C33 C 0.18501(7) 0.0473(2) 0.12634(16) 0.0228(7) Uani 1 1 d . . .
C34 C 0.21712(7) 0.0629(3) 0.10008(17) 0.0295(7) Uani 1 1 d . . .
H34A H 0.2254 0.1352 0.1122 0.044 Uiso 1 1 calc R . .
H34B H 0.2134 0.0531 0.0480 0.044 Uiso 1 1 calc R . .
H34C H 0.2330 0.0103 0.1233 0.044 Uiso 1 1 calc R . .
C35 C 0.17264(7) -0.0663(2) 0.10742(17) 0.0285(7) Uani 1 1 d . . .
H35A H 0.1875 -0.1181 0.1351 0.043 Uiso 1 1 calc R . .
H35B H 0.1714 -0.0790 0.0561 0.043 Uiso 1 1 calc R . .
H35C H 0.1510 -0.0746 0.1189 0.043 Uiso 1 1 calc R . .
C36 C 0.15869(7) 0.1276(2) 0.08711(15) 0.0210(6) Uani 1 1 d . . .
H36 H 0.1386 0.1219 0.1076 0.025 Uiso 1 1 calc R . .
C37 C 0.15068(7) 0.1127(3) 0.00838(16) 0.0273(7) Uani 1 1 d . . .
H37 H 0.1402 0.0519 -0.0156 0.033 Uiso 1 1 calc R . .
C38 C 0.16048(7) 0.1978(3) -0.02326(16) 0.0291(7) Uani 1 1 d . . .
H38 H 0.1590 0.2077 -0.0733 0.035 Uiso 1 1 calc R . .
C39 C 0.17400(7) 0.2737(2) 0.03343(15) 0.0231(7) Uani 1 1 d . . .
C40 C 0.18988(8) 0.3791(3) 0.02334(16) 0.0294(7) Uani 1 1 d . . .
C41 C 0.22674(8) 0.3662(3) 0.05296(19) 0.0394(9) Uani 1 1 d . . .
H41A H 0.2379 0.4326 0.0453 0.059 Uiso 1 1 calc R . .
H41B H 0.2352 0.3074 0.0279 0.059 Uiso 1 1 calc R . .
H41C H 0.2303 0.3504 0.1043 0.059 Uiso 1 1 calc R . .
C42 C 0.18488(10) 0.4083(3) -0.05582(18) 0.0443(9) Uani 1 1 d . . .
H42A H 0.1616 0.4140 -0.0755 0.067 Uiso 1 1 calc R . .
H42B H 0.1944 0.3527 -0.0817 0.067 Uiso 1 1 calc R . .
H42C H 0.1954 0.4769 -0.0612 0.067 Uiso 1 1 calc R . .
C43 C 0.17704(7) 0.4671(2) 0.06431(15) 0.0240(7) Uani 1 1 d . . .
C44 C 0.16626(7) 0.5665(2) 0.04055(16) 0.0284(7) Uani 1 1 d . . .
H44 H 0.1621 0.5907 -0.0077 0.034 Uiso 1 1 calc R . .
C45 C 0.16255(7) 0.6263(2) 0.10146(16) 0.0276(7) Uani 1 1 d . . .
H45 H 0.1552 0.6981 0.1018 0.033 Uiso 1 1 calc R . .
C46 C 0.17145(7) 0.5614(2) 0.15984(16) 0.0220(7) Uani 1 1 d . . .
C47 C 0.17792(7) 0.5879(2) 0.23837(15) 0.0202(6) Uani 1 1 d . . .
C48 C 0.21188(7) 0.6371(2) 0.25995(16) 0.0277(7) Uani 1 1 d . . .
H48A H 0.2168 0.6490 0.3118 0.041 Uiso 1 1 calc R . .
H48B H 0.2126 0.7055 0.2351 0.041 Uiso 1 1 calc R . .
H48C H 0.2279 0.5882 0.2467 0.041 Uiso 1 1 calc R . .
C49 C 0.15279(7) 0.6685(2) 0.25431(17) 0.0292(7) Uani 1 1 d . . .
H49A H 0.1311 0.6366 0.2426 0.044 Uiso 1 1 calc R . .
H49B H 0.1535 0.7329 0.2253 0.044 Uiso 1 1 calc R . .
H49C H 0.1577 0.6875 0.3052 0.044 Uiso 1 1 calc R . .
C50 C 0.17596(7) 0.4846(2) 0.27889(14) 0.0191(6) Uani 1 1 d . . .
C51 C 0.14838(7) 0.4376(2) 0.29646(15) 0.0212(6) Uani 1 1 d . . .
H51 H 0.1263 0.4701 0.2898 0.025 Uiso 1 1 calc R . .
C52 C 0.15809(7) 0.3410(2) 0.33051(14) 0.0194(6) Uani 1 1 d . . .
H52 H 0.1443 0.2920 0.3534 0.023 Uiso 1 1 calc R . .
C53 C 0.19126(7) 0.3319(2) 0.33424(14) 0.0197(6) Uani 1 1 d . . .
C54 C 0.21196(7) 0.2372(2) 0.36472(15) 0.0226(7) Uani 1 1 d . . .
C55 C 0.24799(7) 0.2658(3) 0.37251(17) 0.0297(7) Uani 1 1 d . . .
H55A H 0.2612 0.2023 0.3877 0.045 Uiso 1 1 calc R . .
H55B H 0.2535 0.3223 0.4084 0.045 Uiso 1 1 calc R . .
H55C H 0.2522 0.2909 0.3264 0.045 Uiso 1 1 calc R . .
C56 C 0.20480(8) 0.2079(3) 0.43843(16) 0.0308(7) Uani 1 1 d . . .
H56A H 0.1818 0.1893 0.4336 0.046 Uiso 1 1 calc R . .
H56B H 0.2098 0.2690 0.4709 0.046 Uiso 1 1 calc R . .
H56C H 0.2182 0.1466 0.4579 0.046 Uiso 1 1 calc R . .
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'
Zr Zr -2.9673 0.5597 '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
O1 Zr1 N3 107.50(8) . . ?
O1 Zr1 N1 103.01(8) . . ?
N3 Zr1 N1 139.44(8) . . ?
O1 Zr1 N2 81.90(8) . . ?
N3 Zr1 N2 79.02(8) . . ?
N1 Zr1 N2 79.53(8) . . ?
O1 Zr1 N4 132.48(8) . . ?
N3 Zr1 N4 86.45(8) . . ?
N1 Zr1 N4 92.29(8) . . ?
N2 Zr1 N4 145.54(8) . . ?
O1 Zr1 C22 107.84(8) . . ?
N3 Zr1 C22 71.63(9) . . ?
N1 Zr1 C22 122.89(9) . . ?
N2 Zr1 C22 150.62(9) . . ?
N4 Zr1 C22 32.97(8) . . ?
O1 Zr1 C25 111.66(8) . . ?
N3 Zr1 C25 118.91(9) . . ?
N1 Zr1 C25 71.44(9) . . ?
N2 Zr1 C25 149.96(9) . . ?
N4 Zr1 C25 32.90(8) . . ?
C22 Zr1 C25 52.89(9) . . ?
O1 Zr1 C24 81.40(8) . . ?
N3 Zr1 C24 122.64(9) . . ?
N1 Zr1 C24 87.55(9) . . ?
N2 Zr1 C24 155.97(8) . . ?
N4 Zr1 C24 54.27(8) . . ?
C22 Zr1 C24 52.43(9) . . ?
C25 Zr1 C24 31.97(9) . . ?
O1 Zr1 C23 79.32(8) . . ?
N3 Zr1 C23 93.27(8) . . ?
N1 Zr1 C23 118.44(9) . . ?
N2 Zr1 C23 156.49(8) . . ?
N4 Zr1 C23 54.19(8) . . ?
C22 Zr1 C23 31.83(9) . . ?
C25 Zr1 C23 52.42(9) . . ?
C24 Zr1 C23 31.15(9) . . ?
O1 Zr2 N7 107.00(8) . . ?
O1 Zr2 N5 104.29(8) . . ?
N7 Zr2 N5 138.51(8) . . ?
O1 Zr2 N6 82.16(7) . . ?
N7 Zr2 N6 79.75(8) . . ?
N5 Zr2 N6 78.25(8) . . ?
O1 Zr2 N8 132.49(8) . . ?
N7 Zr2 N8 84.84(8) . . ?
N5 Zr2 N8 93.67(8) . . ?
N6 Zr2 N8 145.12(8) . . ?
O1 Zr2 C53 113.25(8) . . ?
N7 Zr2 C53 117.50(9) . . ?
N5 Zr2 C53 72.27(9) . . ?
N6 Zr2 C53 149.24(9) . . ?
N8 Zr2 C53 32.93(9) . . ?
O1 Zr2 C50 106.73(8) . . ?
N7 Zr2 C50 70.82(9) . . ?
N5 Zr2 C50 124.25(9) . . ?
N6 Zr2 C50 150.56(9) . . ?
N8 Zr2 C50 33.03(8) . . ?
C53 Zr2 C50 53.21(9) . . ?
O1 Zr2 C52 82.72(8) . . ?
N7 Zr2 C52 122.51(9) . . ?
N5 Zr2 C52 87.72(9) . . ?
N6 Zr2 C52 156.12(8) . . ?
N8 Zr2 C52 54.03(8) . . ?
C53 Zr2 C52 31.83(9) . . ?
C50 Zr2 C52 52.58(9) . . ?
O1 Zr2 C51 79.13(8) . . ?
N7 Zr2 C51 93.58(9) . . ?
N5 Zr2 C51 118.74(9) . . ?
N6 Zr2 C51 157.34(8) . . ?
N8 Zr2 C51 53.90(8) . . ?
C53 Zr2 C51 52.37(9) . . ?
C50 Zr2 C51 31.77(9) . . ?
C52 Zr2 C51 31.19(9) . . ?
Zr1 O1 Zr2 169.17(11) . . ?
C1 N1 C4 105.4(2) . . ?
C1 N1 Zr1 119.19(18) . . ?
C4 N1 Zr1 130.34(18) . . ?
C11 N2 C8 107.8(2) . . ?
C11 N2 Zr1 133.07(19) . . ?
C8 N2 Zr1 116.79(17) . . ?
C18 N3 C15 105.0(2) . . ?
C18 N3 Zr1 117.61(17) . . ?
C15 N3 Zr1 130.06(18) . . ?
C25 N4 C22 106.2(2) . . ?
C25 N4 Zr1 77.53(15) . . ?
C22 N4 Zr1 77.33(14) . . ?
C29 N5 C32 105.6(2) . . ?
C29 N5 Zr2 118.87(18) . . ?
C32 N5 Zr2 130.17(18) . . ?
C39 N6 C36 108.1(2) . . ?
C39 N6 Zr2 132.5(2) . . ?
C36 N6 Zr2 117.35(17) . . ?
C43 N7 C46 105.6(2) . . ?
C43 N7 Zr2 129.05(19) . . ?
C46 N7 Zr2 117.85(18) . . ?
C53 N8 C50 106.1(2) . . ?
C53 N8 Zr2 75.94(15) . . ?
C50 N8 Zr2 76.47(15) . . ?
C2 C1 N1 110.5(3) . . ?
C2 C1 C26 130.1(3) . . ?
N1 C1 C26 119.1(2) . . ?
C1 C2 C3 107.0(3) . . ?
C4 C3 C2 107.5(3) . . ?
C3 C4 N1 109.6(3) . . ?
C3 C4 C5 127.2(3) . . ?
N1 C4 C5 122.7(3) . . ?
C4 C5 C6 108.9(2) . . ?
C4 C5 C7 110.4(3) . . ?
C6 C5 C7 109.3(3) . . ?
C4 C5 C8 110.0(2) . . ?
C6 C5 C8 111.0(3) . . ?
C7 C5 C8 107.2(2) . . ?
N2 C8 C9 104.2(2) . . ?
N2 C8 C5 109.5(2) . . ?
C9 C8 C5 114.1(2) . . ?
C10 C9 C8 109.3(3) . . ?
C9 C10 C11 107.0(3) . . ?
N2 C11 C10 111.4(3) . . ?
N2 C11 C12 123.7(3) . . ?
C10 C11 C12 124.8(3) . . ?
C11 C12 C15 112.4(2) . . ?
C11 C12 C14 111.5(3) . . ?
C15 C12 C14 109.9(3) . . ?
C11 C12 C13 104.8(2) . . ?
C15 C12 C13 109.4(2) . . ?
C14 C12 C13 108.5(3) . . ?
C16 C15 N3 110.0(2) . . ?
C16 C15 C12 127.6(3) . . ?
N3 C15 C12 121.9(2) . . ?
C15 C16 C17 107.5(3) . . ?
C18 C17 C16 106.8(3) . . ?
C17 C18 N3 110.5(2) . . ?
C17 C18 C19 129.5(3) . . ?
N3 C18 C19 119.6(2) . . ?
C18 C19 C22 107.7(2) . . ?
C18 C19 C21 111.1(2) . . ?
C22 C19 C21 110.1(2) . . ?
C18 C19 C20 108.8(2) . . ?
C22 C19 C20 109.5(2) . . ?
C21 C19 C20 109.5(2) . . ?
N4 C22 C23 110.4(2) . . ?
N4 C22 C19 122.3(2) . . ?
C23 C22 C19 127.2(3) . . ?
N4 C22 Zr1 69.70(14) . . ?
C23 C22 Zr1 79.71(16) . . ?
C19 C22 Zr1 114.44(17) . . ?
C24 C23 C22 106.4(2) . . ?
C24 C23 Zr1 73.94(16) . . ?
C22 C23 Zr1 68.45(15) . . ?
C23 C24 C25 106.8(2) . . ?
C23 C24 Zr1 74.91(16) . . ?
C25 C24 Zr1 69.03(15) . . ?
N4 C25 C24 110.1(2) . . ?
N4 C25 C26 123.2(2) . . ?
C24 C25 C26 126.5(3) . . ?
N4 C25 Zr1 69.57(14) . . ?
C24 C25 Zr1 79.00(16) . . ?
C26 C25 Zr1 113.81(18) . . ?
C1 C26 C25 107.3(2) . . ?
C1 C26 C27 109.2(2) . . ?
C25 C26 C27 111.0(2) . . ?
C1 C26 C28 110.9(2) . . ?
C25 C26 C28 109.3(2) . . ?
C27 C26 C28 109.1(2) . . ?
C30 C29 N5 110.3(3) . . ?
C30 C29 C54 129.8(3) . . ?
N5 C29 C54 119.8(2) . . ?
C29 C30 C31 106.9(3) . . ?
C32 C31 C30 108.3(3) . . ?
C31 C32 N5 109.0(3) . . ?
C31 C32 C33 126.5(3) . . ?
N5 C32 C33 123.9(3) . . ?
C32 C33 C35 110.3(2) . . ?
C32 C33 C34 109.6(2) . . ?
C35 C33 C34 108.7(2) . . ?
C32 C33 C36 110.2(2) . . ?
C35 C33 C36 107.7(2) . . ?
C34 C33 C36 110.3(2) . . ?
N6 C36 C37 104.0(2) . . ?
N6 C36 C33 109.3(2) . . ?
C37 C36 C33 113.7(2) . . ?
C38 C37 C36 109.1(3) . . ?
C37 C38 C39 107.2(3) . . ?
N6 C39 C38 111.2(3) . . ?
N6 C39 C40 122.6(3) . . ?
C38 C39 C40 126.2(3) . . ?
C39 C40 C43 111.2(2) . . ?
C39 C40 C42 110.8(3) . . ?
C43 C40 C42 109.9(3) . . ?
C39 C40 C41 107.4(3) . . ?
C43 C40 C41 108.7(3) . . ?
C42 C40 C41 108.8(3) . . ?
C44 C43 N7 110.2(3) . . ?
C44 C43 C40 128.4(3) . . ?
N7 C43 C40 120.7(3) . . ?
C43 C44 C45 106.9(3) . . ?
C46 C45 C44 107.2(3) . . ?
C45 C46 N7 109.9(3) . . ?
C45 C46 C47 130.2(3) . . ?
N7 C46 C47 119.2(2) . . ?
C46 C47 C50 107.5(2) . . ?
C46 C47 C49 110.0(2) . . ?
C50 C47 C49 110.7(2) . . ?
C46 C47 C48 109.6(2) . . ?
C50 C47 C48 110.1(2) . . ?
C49 C47 C48 109.0(2) . . ?
N8 C50 C51 109.5(2) . . ?
N8 C50 C47 122.9(2) . . ?
C51 C50 C47 127.5(3) . . ?
N8 C50 Zr2 70.50(14) . . ?
C51 C50 Zr2 78.97(16) . . ?
C47 C50 Zr2 114.73(18) . . ?
C52 C51 C50 107.0(3) . . ?
C52 C51 Zr2 73.49(16) . . ?
C50 C51 Zr2 69.26(16) . . ?
C53 C52 C51 107.3(2) . . ?
C53 C52 Zr2 69.51(15) . . ?
C51 C52 Zr2 75.32(16) . . ?
N8 C53 C52 110.1(2) . . ?
N8 C53 C54 124.2(2) . . ?
C52 C53 C54 125.5(3) . . ?
N8 C53 Zr2 71.14(14) . . ?
C52 C53 Zr2 78.66(16) . . ?
C54 C53 Zr2 113.75(18) . . ?
C29 C54 C53 107.4(2) . . ?
C29 C54 C56 110.4(2) . . ?
C53 C54 C56 109.7(2) . . ?
C29 C54 C55 110.3(2) . . ?
C53 C54 C55 109.8(2) . . ?
C56 C54 C55 109.3(2) . . ?
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
Zr1 O1 1.9362(18) . ?
Zr1 N3 2.221(2) . ?
Zr1 N1 2.228(2) . ?
Zr1 N2 2.315(2) . ?
Zr1 N4 2.382(2) . ?
Zr1 C22 2.477(3) . ?
Zr1 C25 2.481(3) . ?
Zr1 C24 2.609(3) . ?
Zr1 C23 2.621(3) . ?
Zr2 O1 1.9363(18) . ?
Zr2 N7 2.218(2) . ?
Zr2 N5 2.222(2) . ?
Zr2 N6 2.304(2) . ?
Zr2 N8 2.405(2) . ?
Zr2 C53 2.466(3) . ?
Zr2 C50 2.481(3) . ?
Zr2 C52 2.581(3) . ?
Zr2 C51 2.604(3) . ?
N1 C1 1.399(4) . ?
N1 C4 1.402(4) . ?
N2 C11 1.305(4) . ?
N2 C8 1.472(4) . ?
N3 C18 1.397(4) . ?
N3 C15 1.402(4) . ?
N4 C25 1.380(4) . ?
N4 C22 1.382(4) . ?
N5 C29 1.402(4) . ?
N5 C32 1.406(4) . ?
N6 C39 1.299(4) . ?
N6 C36 1.473(4) . ?
N7 C43 1.387(4) . ?
N7 C46 1.395(4) . ?
N8 C53 1.382(4) . ?
N8 C50 1.391(4) . ?
C1 C2 1.365(4) . ?
C1 C26 1.505(4) . ?
C2 C3 1.416(4) . ?
C3 C4 1.375(4) . ?
C4 C5 1.507(4) . ?
C5 C6 1.534(4) . ?
C5 C7 1.535(4) . ?
C5 C8 1.572(4) . ?
C8 C9 1.482(4) . ?
C9 C10 1.325(4) . ?
C10 C11 1.468(4) . ?
C11 C12 1.502(4) . ?
C12 C15 1.512(4) . ?
C12 C14 1.527(4) . ?
C12 C13 1.552(4) . ?
C15 C16 1.365(4) . ?
C16 C17 1.413(4) . ?
C17 C18 1.369(4) . ?
C18 C19 1.512(4) . ?
C19 C22 1.513(4) . ?
C19 C21 1.524(4) . ?
C19 C20 1.541(4) . ?
C22 C23 1.405(4) . ?
C23 C24 1.404(4) . ?
C24 C25 1.407(4) . ?
C25 C26 1.506(4) . ?
C26 C27 1.536(4) . ?
C26 C28 1.538(4) . ?
C29 C30 1.362(4) . ?
C29 C54 1.510(4) . ?
C30 C31 1.410(4) . ?
C31 C32 1.368(4) . ?
C32 C33 1.515(4) . ?
C33 C35 1.532(4) . ?
C33 C34 1.540(4) . ?
C33 C36 1.573(4) . ?
C36 C37 1.482(4) . ?
C37 C38 1.326(4) . ?
C38 C39 1.467(4) . ?
C39 C40 1.506(4) . ?
C40 C43 1.507(4) . ?
C40 C42 1.524(4) . ?
C40 C41 1.553(4) . ?
C43 C44 1.370(4) . ?
C44 C45 1.412(4) . ?
C45 C46 1.368(4) . ?
C46 C47 1.503(4) . ?
C47 C50 1.515(4) . ?
C47 C49 1.532(4) . ?
C47 C48 1.537(4) . ?
C50 C51 1.397(4) . ?
C51 C52 1.394(4) . ?
C52 C53 1.388(4) . ?
C53 C54 1.517(4) . ?
C54 C56 1.534(4) . ?
C54 C55 1.536(4) . ?
