#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/25/4302568.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_4302568
loop_
_publ_author_name
'Bennett P. Greenwood'
'Scott I. Forman'
'Gerard T. Rowe'
'Chun-Hsing Chen'
'Bruce M. Foxman'
'Christine M. Thomas'
_publ_section_title
;
Multielectron Redox Activity Facilitated by Metal-Metal Interactions in
Early/Late Heterobimetallics: Co/Zr Complexes Supported by Phosphinoamide
Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6251
_journal_page_last               6260
_journal_paper_doi               10.1021/ic900552b
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C65 H115 Cl0.27 Co1 I0.73 N5 Na1 O5 P3 Zr1'
_chemical_formula_sum            'C65 H115 Cl0.27 Co I0.73 N5 Na O5 P3 Zr'
_chemical_formula_weight         1415.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_date             09-02-02
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 90.284(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7610(9)
_cell_length_b                   24.6060(15)
_cell_length_c                   19.1884(11)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    120
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     6969.3(7)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            128032
_diffrn_reflns_theta_full        29.556
_diffrn_reflns_theta_max         30.159
_diffrn_reflns_theta_min         1.346
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism fragment'
_exptl_crystal_F_000             2985.757
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.85
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         20441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.012332
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 8.17P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0799
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0799
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              34
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                15456
_reflns_number_total             20441
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.34
_oxford_diffrn_Wilson_scale      460.41
_oxford_refine_ls_r_factor_ref   0.0499
_oxford_refine_ls_scale          0.055370(4)
_oxford_reflns_number_all        20441
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'CMT13_0m in P2(1)/n'
_cod_data_source_file            ic900552b_si_002_6.cif
_cod_data_source_block           9
_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_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C65 H115 Cl0.27 Co1 I0.73 N5 Na1 O5 P3 Zr1'
_cod_database_code               4302568
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
I1 I 0.97147(5) 0.36809(3) 0.76462(4) 0.0235 0.7344(13) Uani . . P . . . .
Zr1 Zr 0.810198(11) 0.440042(7) 0.754552(8) 0.0113 1.0000 Uani . . . . . . .
Co1 Co 0.677392(15) 0.496926(10) 0.748384(12) 0.0119 1.0000 Uani . . . . . . .
Cl1 Cl 0.9633(7) 0.3808(3) 0.7599(5) 0.0381 0.2656(13) Uani . . P . . . .
P1 P 0.67513(3) 0.44772(2) 0.65199(2) 0.0141 1.0000 Uani . . . . . . .
P2 P 0.79431(3) 0.553300(19) 0.75248(2) 0.0124 1.0000 Uani . . . . . . .
P3 P 0.66040(3) 0.44796(2) 0.84397(2) 0.0133 1.0000 Uani . . . . . . .
Na1 Na 1.15674(6) 0.29531(4) 0.76849(4) 0.0279 1.0000 Uani . . . . . . .
O1 O 1.22512(12) 0.36222(7) 0.84405(8) 0.0316 1.0000 Uani . . . . . . .
O2 O 1.10562(14) 0.24855(8) 0.86871(11) 0.0463 1.0000 Uani . . . . . . .
O3 O 1.11069(12) 0.22270(7) 0.69307(9) 0.0358 1.0000 Uani . . . . . . .
O4 O 1.18203(12) 0.34458(7) 0.66146(8) 0.0333 1.0000 Uani . . . . . . .
O5 O 1.30351(11) 0.25194(7) 0.77657(9) 0.0341 1.0000 Uani . . . . . . .
N1 N 0.77627(10) 0.41483(6) 0.65023(8) 0.0146 1.0000 Uani . . . . . . .
N2 N 0.88702(10) 0.51395(6) 0.76705(8) 0.0130 1.0000 Uani . . . . . . .
N3 N 0.74523(10) 0.40155(6) 0.84252(8) 0.0136 1.0000 Uani . . . . . . .
N4 N 0.57657(11) 0.53932(7) 0.74447(8) 0.0179 1.0000 Uani . . . . . . .
N5 N 0.51389(11) 0.56494(8) 0.74236(9) 0.0252 1.0000 Uani . . . . . . .
C1 C 0.66116(13) 0.48634(9) 0.56861(10) 0.0192 1.0000 Uani . . . . . . .
C2 C 0.58056(15) 0.52570(9) 0.57048(11) 0.0261 1.0000 Uani . . . . . . .
C3 C 0.65584(14) 0.45276(9) 0.50152(10) 0.0232 1.0000 Uani . . . . . . .
C4 C 0.58536(14) 0.39355(9) 0.64983(11) 0.0223 1.0000 Uani . . . . . . .
C5 C 0.58630(18) 0.35114(10) 0.59090(12) 0.0340 1.0000 Uani . . . . . . .
C6 C 0.49005(15) 0.41695(11) 0.65780(14) 0.0361 1.0000 Uani . . . . . . .
C7 C 0.81618(13) 0.37902(8) 0.60046(9) 0.0163 1.0000 Uani . . . . . . .
C8 C 0.86379(12) 0.39847(8) 0.54199(9) 0.0163 1.0000 Uani . . . . . . .
C9 C 0.90341(13) 0.36185(9) 0.49583(10) 0.0212 1.0000 Uani . . . . . . .
C10 C 0.89947(14) 0.30623(9) 0.50501(10) 0.0237 1.0000 Uani . . . . . . .
C11 C 0.85483(16) 0.28762(9) 0.56381(11) 0.0268 1.0000 Uani . . . . . . .
C12 C 0.81487(15) 0.32234(8) 0.61172(10) 0.0226 1.0000 Uani . . . . . . .
C13 C 0.87565(13) 0.45801(8) 0.52661(10) 0.0197 1.0000 Uani . . . . . . .
C14 C 0.94281(18) 0.26755(10) 0.45415(12) 0.0344 1.0000 Uani . . . . . . .
C15 C 0.77125(18) 0.29812(9) 0.67536(12) 0.0315 1.0000 Uani . . . . . . .
C16 C 0.81522(12) 0.59060(8) 0.66890(10) 0.0165 1.0000 Uani . . . . . . .
C17 C 0.90036(13) 0.62592(9) 0.66165(10) 0.0210 1.0000 Uani . . . . . . .
C18 C 0.73182(14) 0.62259(10) 0.64527(12) 0.0273 1.0000 Uani . . . . . . .
C19 C 0.78868(13) 0.60701(8) 0.82167(10) 0.0178 1.0000 Uani . . . . . . .
C20 C 0.86765(14) 0.64754(8) 0.82690(11) 0.0224 1.0000 Uani . . . . . . .
C21 C 0.69968(14) 0.63912(9) 0.81927(12) 0.0273 1.0000 Uani . . . . . . .
C22 C 0.98098(12) 0.52671(8) 0.77626(9) 0.0145 1.0000 Uani . . . . . . .
C23 C 1.01749(12) 0.54060(8) 0.84166(10) 0.0167 1.0000 Uani . . . . . . .
C24 C 1.11014(13) 0.55103(8) 0.84855(11) 0.0211 1.0000 Uani . . . . . . .
C25 C 1.16948(13) 0.54817(8) 0.79281(12) 0.0228 1.0000 Uani . . . . . . .
C26 C 1.13322(13) 0.53291(9) 0.72899(11) 0.0214 1.0000 Uani . . . . . . .
C27 C 1.04147(12) 0.52138(8) 0.71951(10) 0.0175 1.0000 Uani . . . . . . .
C28 C 0.96023(13) 0.54345(9) 0.90646(10) 0.0213 1.0000 Uani . . . . . . .
C29 C 1.26993(14) 0.55839(11) 0.80148(14) 0.0342 1.0000 Uani . . . . . . .
C30 C 1.00944(13) 0.50191(9) 0.64974(10) 0.0220 1.0000 Uani . . . . . . .
C31 C 0.67343(13) 0.48732(8) 0.92725(9) 0.0183 1.0000 Uani . . . . . . .
C32 C 0.60749(17) 0.53490(10) 0.93129(12) 0.0301 1.0000 Uani . . . . . . .
C33 C 0.67352(15) 0.45690(9) 0.99710(10) 0.0258 1.0000 Uani . . . . . . .
C34 C 0.54964(12) 0.41096(8) 0.85155(10) 0.0192 1.0000 Uani . . . . . . .
C35 C 0.53526(14) 0.37539(9) 0.91613(11) 0.0247 1.0000 Uani . . . . . . .
C36 C 0.46631(14) 0.44762(10) 0.84253(13) 0.0305 1.0000 Uani . . . . . . .
C37 C 0.76916(12) 0.35882(8) 0.88960(9) 0.0149 1.0000 Uani . . . . . . .
C38 C 0.73133(13) 0.30649(8) 0.88484(9) 0.0177 1.0000 Uani . . . . . . .
C39 C 0.75785(15) 0.26619(8) 0.93185(11) 0.0232 1.0000 Uani . . . . . . .
C40 C 0.82295(15) 0.27463(9) 0.98283(11) 0.0266 1.0000 Uani . . . . . . .
C41 C 0.86271(14) 0.32556(10) 0.98535(10) 0.0249 1.0000 Uani . . . . . . .
C42 C 0.83838(13) 0.36711(9) 0.93981(9) 0.0189 1.0000 Uani . . . . . . .
C43 C 0.66301(15) 0.29112(9) 0.82955(10) 0.0234 1.0000 Uani . . . . . . .
C44 C 0.85228(19) 0.22940(11) 1.03136(13) 0.0402 1.0000 Uani . . . . . . .
C45 C 0.88796(14) 0.42018(9) 0.94369(11) 0.0239 1.0000 Uani . . . . . . .
C46 C 1.25558(18) 0.34310(11) 0.91060(13) 0.0359 1.0000 Uani . . . . . . .
C47 C 1.1863(2) 0.36432(13) 0.96235(14) 0.0486 1.0000 Uani . . . . . . .
C48 C 1.1525(2) 0.41589(15) 0.92852(15) 0.0546 1.0000 Uani . . . . . . .
C49 C 1.19267(17) 0.41609(10) 0.85660(14) 0.0345 1.0000 Uani . . . . . . .
C50 C 1.1494(3) 0.20315(15) 0.89861(17) 0.0633 1.0000 Uani . . . . . . .
C51 C 1.0953(3) 0.15659(16) 0.8730(2) 0.0700 1.0000 Uani . . . . . . .
C52 C 1.0011(3) 0.17639(16) 0.87666(17) 0.0754 1.0000 Uani . . . . . . .
C53 C 1.0110(3) 0.23916(17) 0.8776(3) 0.0907 1.0000 Uani . . . . . . .
C54 C 1.17248(17) 0.20687(12) 0.63900(14) 0.0383 1.0000 Uani . . . . . . .
C55 C 1.11568(18) 0.18751(12) 0.57908(13) 0.0382 1.0000 Uani . . . . . . .
C56 C 1.03415(18) 0.16379(11) 0.61508(13) 0.0377 1.0000 Uani . . . . . . .
C57 C 1.02304(17) 0.20163(13) 0.67700(13) 0.0407 1.0000 Uani . . . . . . .
C58 C 1.21843(17) 0.39785(10) 0.66576(13) 0.0324 1.0000 Uani . . . . . . .
C59 C 1.23037(18) 0.41526(12) 0.59044(15) 0.0420 1.0000 Uani . . . . . . .
C60 C 1.1524(2) 0.38755(12) 0.55346(13) 0.0419 1.0000 Uani . . . . . . .
C61 C 1.1189(2) 0.34571(14) 0.60428(14) 0.0529 1.0000 Uani . . . . . . .
C62 C 1.32738(18) 0.19515(10) 0.77529(13) 0.0356 1.0000 Uani . . . . . . .
C63 C 1.40088(18) 0.19001(11) 0.72237(15) 0.0402 1.0000 Uani . . . . . . .
C64 C 1.45280(17) 0.24245(11) 0.73342(15) 0.0389 1.0000 Uani . . . . . . .
C65 C 1.37798(17) 0.28268(11) 0.74945(14) 0.0357 1.0000 Uani . . . . . . .
H482 H 1.1710 0.4474 0.9548 0.0660 1.0000 Uiso R . . . . . .
H481 H 1.0875 0.4153 0.9255 0.0664 1.0000 Uiso R . . . . . .
H511 H 1.1108 0.1497 0.8236 0.0840 1.0000 Uiso R . . . . . .
H512 H 1.1034 0.1226 0.9016 0.0849 1.0000 Uiso R . . . . . .
H501 H 1.1464 0.2056 0.9509 0.0760 1.0000 Uiso R . . . . . .
H502 H 1.2145 0.2010 0.8829 0.0770 1.0000 Uiso R . . . . . .
H391 H 0.7316 0.2317 0.9286 0.0280 1.0000 Uiso R . . . . . .
H411 H 0.9075 0.3322 1.0178 0.0295 1.0000 Uiso R . . . . . .
H451 H 0.8500 0.4488 0.9598 0.0364 1.0000 Uiso R . . . . . .
H453 H 0.9398 0.4179 0.9733 0.0362 1.0000 Uiso R . . . . . .
H452 H 0.9080 0.4302 0.8987 0.0357 1.0000 Uiso R . . . . . .
H441 H 0.7992 0.2129 1.0514 0.0613 1.0000 Uiso R . . . . . .
H442 H 0.8861 0.2434 1.0690 0.0615 1.0000 Uiso R . . . . . .
H443 H 0.8859 0.2024 1.0079 0.0616 1.0000 Uiso R . . . . . .
H433 H 0.6528 0.3204 0.7972 0.0338 1.0000 Uiso R . . . . . .
H431 H 0.6069 0.2819 0.8490 0.0351 1.0000 Uiso R . . . . . .
H432 H 0.6857 0.2604 0.8055 0.0346 1.0000 Uiso R . . . . . .
H311 H 0.7340 0.5024 0.9224 0.0220 1.0000 Uiso R . . . . . .
H331 H 0.7073 0.4237 0.9950 0.0370 1.0000 Uiso R . . . . . .
H333 H 0.6997 0.4790 1.0331 0.0377 1.0000 Uiso R . . . . . .
H332 H 0.6132 0.4480 1.0107 0.0378 1.0000 Uiso R . . . . . .
H322 H 0.6279 0.5603 0.9653 0.0452 1.0000 Uiso R . . . . . .
H321 H 0.5489 0.5227 0.9461 0.0447 1.0000 Uiso R . . . . . .
H323 H 0.6008 0.5541 0.8873 0.0447 1.0000 Uiso R . . . . . .
H341 H 0.5498 0.3870 0.8117 0.0227 1.0000 Uiso R . . . . . .
H351 H 0.5159 0.3968 0.9541 0.0375 1.0000 Uiso R . . . . . .
H352 H 0.4889 0.3491 0.9065 0.0366 1.0000 Uiso R . . . . . .
H353 H 0.5885 0.3568 0.9308 0.0358 1.0000 Uiso R . . . . . .
H361 H 0.4130 0.4265 0.8306 0.0443 1.0000 Uiso R . . . . . .
H363 H 0.4749 0.4743 0.8060 0.0437 1.0000 Uiso R . . . . . .
H362 H 0.4526 0.4670 0.8852 0.0445 1.0000 Uiso R . . . . . .
H133 H 0.8569 0.4794 0.5656 0.0278 1.0000 Uiso R . . . . . .
H132 H 0.9379 0.4674 0.5180 0.0287 1.0000 Uiso R . . . . . .
H131 H 0.8389 0.4682 0.4862 0.0301 1.0000 Uiso R . . . . . .
H91 H 0.9335 0.3770 0.4571 0.0249 1.0000 Uiso R . . . . . .
H141 H 0.9519 0.2337 0.4745 0.0520 1.0000 Uiso R . . . . . .
H142 H 0.9044 0.2609 0.4154 0.0514 1.0000 Uiso R . . . . . .
H143 H 0.9974 0.2807 0.4378 0.0517 1.0000 Uiso R . . . . . .
H111 H 0.8523 0.2500 0.5717 0.0320 1.0000 Uiso R . . . . . .
H152 H 0.8059 0.3060 0.7159 0.0479 1.0000 Uiso R . . . . . .
H151 H 0.7659 0.2599 0.6711 0.0484 1.0000 Uiso R . . . . . .
H153 H 0.7120 0.3119 0.6804 0.0483 1.0000 Uiso R . . . . . .
H11 H 0.7150 0.5086 0.5664 0.0227 1.0000 Uiso R . . . . . .
H31 H 0.6997 0.4235 0.5020 0.0326 1.0000 Uiso R . . . . . .
H33 H 0.6672 0.4756 0.4628 0.0340 1.0000 Uiso R . . . . . .
H32 H 0.5957 0.4378 0.4958 0.0332 1.0000 Uiso R . . . . . .
H23 H 0.5786 0.5472 0.6127 0.0383 1.0000 Uiso R . . . . . .
H21 H 0.5855 0.5506 0.5312 0.0385 1.0000 Uiso R . . . . . .
H22 H 0.5244 0.5067 0.5656 0.0386 1.0000 Uiso R . . . . . .
H41 H 0.5993 0.3734 0.6924 0.0268 1.0000 Uiso R . . . . . .
H61 H 0.4899 0.4461 0.6912 0.0523 1.0000 Uiso R . . . . . .
H63 H 0.4486 0.3896 0.6727 0.0524 1.0000 Uiso R . . . . . .
H62 H 0.4699 0.4310 0.6140 0.0525 1.0000 Uiso R . . . . . .
H53 H 0.6466 0.3414 0.5782 0.0500 1.0000 Uiso R . . . . . .
H51 H 0.5563 0.3191 0.6073 0.0496 1.0000 Uiso R . . . . . .
H52 H 0.5545 0.3658 0.5511 0.0499 1.0000 Uiso R . . . . . .
H281 H 0.9004 0.5315 0.8976 0.0310 1.0000 Uiso R . . . . . .
H283 H 0.9577 0.5805 0.9220 0.0319 1.0000 Uiso R . . . . . .
H282 H 0.9863 0.5212 0.9429 0.0321 1.0000 Uiso R . . . . . .
H241 H 1.1335 0.5618 0.8931 0.0252 1.0000 Uiso R . . . . . .
H261 H 1.1722 0.5311 0.6911 0.0254 1.0000 Uiso R . . . . . .
H303 H 1.0595 0.4965 0.6184 0.0334 1.0000 Uiso R . . . . . .
H302 H 0.9671 0.5262 0.6286 0.0327 1.0000 Uiso R . . . . . .
H301 H 0.9794 0.4679 0.6547 0.0330 1.0000 Uiso R . . . . . .
H291 H 1.2912 0.5803 0.7649 0.0506 1.0000 Uiso R . . . . . .
H293 H 1.3023 0.5252 0.7993 0.0518 1.0000 Uiso R . . . . . .
H292 H 1.2823 0.5758 0.8449 0.0518 1.0000 Uiso R . . . . . .
H191 H 0.7875 0.5862 0.8658 0.0203 1.0000 Uiso R . . . . . .
H203 H 0.9250 0.6292 0.8211 0.0332 1.0000 Uiso R . . . . . .
H201 H 0.8660 0.6645 0.8726 0.0337 1.0000 Uiso R . . . . . .
H202 H 0.8621 0.6757 0.7917 0.0339 1.0000 Uiso R . . . . . .
H211 H 0.6919 0.6587 0.8620 0.0408 1.0000 Uiso R . . . . . .
H212 H 0.6476 0.6160 0.8136 0.0401 1.0000 Uiso R . . . . . .
H213 H 0.6984 0.6650 0.7816 0.0412 1.0000 Uiso R . . . . . .
H161 H 0.8213 0.5606 0.6362 0.0205 1.0000 Uiso R . . . . . .
H182 H 0.7301 0.6573 0.6678 0.0405 1.0000 Uiso R . . . . . .
H181 H 0.7317 0.6289 0.5954 0.0406 1.0000 Uiso R . . . . . .
H183 H 0.6768 0.6027 0.6555 0.0407 1.0000 Uiso R . . . . . .
H171 H 0.9131 0.6300 0.6130 0.0311 1.0000 Uiso R . . . . . .
H172 H 0.9520 0.6090 0.6845 0.0299 1.0000 Uiso R . . . . . .
H173 H 0.8900 0.6616 0.6827 0.0307 1.0000 Uiso R . . . . . .
H652 H 1.3974 0.3085 0.7827 0.0428 1.0000 Uiso R . . . . . .
H651 H 1.3603 0.3001 0.7075 0.0436 1.0000 Uiso R . . . . . .
H642 H 1.4931 0.2397 0.7741 0.0468 1.0000 Uiso R . . . . . .
H641 H 1.4862 0.2535 0.6933 0.0464 1.0000 Uiso R . . . . . .
H631 H 1.4392 0.1582 0.7308 0.0485 1.0000 Uiso R . . . . . .
H632 H 1.3744 0.1892 0.6752 0.0474 1.0000 Uiso R . . . . . .
H622 H 1.3478 0.1842 0.8217 0.0421 1.0000 Uiso R . . . . . .
H621 H 1.2741 0.1743 0.7623 0.0419 1.0000 Uiso R . . . . . .
H531 H 0.9782 0.2554 0.8386 0.1075 1.0000 Uiso R . . . . . .
H532 H 0.9928 0.2554 0.9205 0.1087 1.0000 Uiso R . . . . . .
H521 H 0.9734 0.1644 0.9190 0.0903 1.0000 Uiso R . . . . . .
H522 H 0.9646 0.1652 0.8379 0.0906 1.0000 Uiso R . . . . . .
H461 H 1.2577 0.3039 0.9103 0.0434 1.0000 Uiso R . . . . . .
H462 H 1.3152 0.3576 0.9213 0.0435 1.0000 Uiso R . . . . . .
H471 H 1.2147 0.3713 1.0074 0.0588 1.0000 Uiso R . . . . . .
H472 H 1.1371 0.3390 0.9676 0.0584 1.0000 Uiso R . . . . . .
H491 H 1.2446 0.4410 0.8562 0.0415 1.0000 Uiso R . . . . . .
H492 H 1.1501 0.4257 0.8206 0.0406 1.0000 Uiso R . . . . . .
H581 H 1.2744 0.3981 0.6911 0.0384 1.0000 Uiso R . . . . . .
H582 H 1.1753 0.4214 0.6895 0.0400 1.0000 Uiso R . . . . . .
H591 H 1.2860 0.4020 0.5719 0.0497 1.0000 Uiso R . . . . . .
H592 H 1.2255 0.4542 0.5850 0.0498 1.0000 Uiso R . . . . . .
H602 H 1.1071 0.4125 0.5415 0.0505 1.0000 Uiso R . . . . . .
H601 H 1.1713 0.3693 0.5116 0.0513 1.0000 Uiso R . . . . . .
H611 H 1.0611 0.3562 0.6217 0.0623 1.0000 Uiso R . . . . . .
H612 H 1.1155 0.3098 0.5843 0.0641 1.0000 Uiso R . . . . . .
H572 H 0.9839 0.2318 0.6650 0.0484 1.0000 Uiso R . . . . . .
H571 H 0.9994 0.1823 0.7169 0.0497 1.0000 Uiso R . . . . . .
H561 H 1.0452 0.1267 0.6295 0.0454 1.0000 Uiso R . . . . . .
H562 H 0.9827 0.1646 0.5836 0.0451 1.0000 Uiso R . . . . . .
H552 H 1.1487 0.1611 0.5512 0.0463 1.0000 Uiso R . . . . . .
H551 H 1.0975 0.2188 0.5501 0.0463 1.0000 Uiso R . . . . . .
H542 H 1.2101 0.2373 0.6257 0.0449 1.0000 Uiso R . . . . . .
H541 H 1.2100 0.1763 0.6569 0.0467 1.0000 Uiso R . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Na 0.0362 0.0249 4.7626 3.2850 3.1736 8.8422 1.2674 0.3136 1.1128 129.4240
0.6760 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zr -2.9673 0.5597 17.8765 1.2762 10.9480 11.9160 5.4173 0.1176 3.6572 87.6627
2.0693 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Zr1 . I1 . Na1 . 175.80(3) yes
I1 . Zr1 . Co1 . 178.560(17) yes
I1 . Zr1 . Cl1 . 4.1(2) yes
Co1 . Zr1 . Cl1 . 177.2(2) yes
I1 . Zr1 . P1 . 130.76(2) yes
Co1 . Zr1 . P1 . 49.507(12) yes
Cl1 . Zr1 . P1 . 131.1(2) yes
I1 . Zr1 . P2 . 131.41(2) yes
Co1 . Zr1 . P2 . 49.671(12) yes
Cl1 . Zr1 . P2 . 127.6(2) yes
P1 . Zr1 . P2 . 82.154(15) yes
I1 . Zr1 . P3 . 129.311(18) yes
Co1 . Zr1 . P3 . 49.323(12) yes
Cl1 . Zr1 . P3 . 132.64(19) yes
P1 . Zr1 . P3 . 82.239(15) yes
P2 . Zr1 . P3 . 82.732(15) yes
I1 . Zr1 . N1 . 94.09(4) yes
Co1 . Zr1 . N1 . 86.35(4) yes
Cl1 . Zr1 . N1 . 94.1(2) yes
P1 . Zr1 . N1 . 37.29(4) yes
P2 . Zr1 . N1 . 104.77(4) yes
I1 . Zr1 . N2 . 94.27(4) yes
Co1 . Zr1 . N2 . 86.73(4) yes
Cl1 . Zr1 . N2 . 90.6(2) yes
P1 . Zr1 . N2 . 113.17(4) yes
P2 . Zr1 . N2 . 37.36(4) yes
I1 . Zr1 . N3 . 92.66(4) yes
Co1 . Zr1 . N3 . 85.93(4) yes
Cl1 . Zr1 . N3 . 96.26(19) yes
P1 . Zr1 . N3 . 105.13(4) yes
P2 . Zr1 . N3 . 114.19(4) yes
P3 . Zr1 . N1 . 114.04(4) yes
P3 . Zr1 . N2 . 106.76(4) yes
N1 . Zr1 . N2 . 117.80(6) yes
P3 . Zr1 . N3 . 37.02(4) yes
N1 . Zr1 . N3 . 119.82(6) yes
N2 . Zr1 . N3 . 121.16(6) yes
Zr1 . Co1 . P1 . 74.457(15) yes
Zr1 . Co1 . P2 . 74.257(15) yes
P1 . Co1 . P2 . 112.404(19) yes
Zr1 . Co1 . P3 . 74.834(15) yes
P1 . Co1 . P3 . 113.24(2) yes
P2 . Co1 . P3 . 113.80(2) yes
Zr1 . Co1 . N4 . 179.33(5) yes
P1 . Co1 . N4 . 105.70(5) yes
P2 . Co1 . N4 . 106.23(5) yes
P3 . Co1 . N4 . 104.53(5) yes
Zr1 . P1 . Co1 . 56.036(13) yes
Zr1 . P1 . N1 . 50.15(5) yes
Co1 . P1 . N1 . 105.54(6) yes
Zr1 . P1 . C1 . 135.24(6) yes
Co1 . P1 . C1 . 115.99(7) yes
N1 . P1 . C1 . 108.56(8) yes
Zr1 . P1 . C4 . 117.83(7) yes
Co1 . P1 . C4 . 114.48(7) yes
N1 . P1 . C4 . 106.33(9) yes
C1 . P1 . C4 . 105.46(9) yes
Zr1 . P2 . Co1 . 56.072(13) yes
Zr1 . P2 . N2 . 50.37(5) yes
Co1 . P2 . N2 . 106.01(6) yes
Zr1 . P2 . C16 . 119.06(6) yes
Co1 . P2 . C16 . 114.06(6) yes
N2 . P2 . C16 . 106.49(8) yes
Zr1 . P2 . C19 . 134.12(6) yes
Co1 . P2 . C19 . 115.41(6) yes
N2 . P2 . C19 . 108.89(8) yes
C16 . P2 . C19 . 105.59(9) yes
Zr1 . P3 . Co1 . 55.844(12) yes
Zr1 . P3 . N3 . 50.22(5) yes
Co1 . P3 . N3 . 105.47(5) yes
Zr1 . P3 . C31 . 118.52(6) yes
Co1 . P3 . C31 . 114.44(6) yes
N3 . P3 . C31 . 106.79(8) yes
Zr1 . P3 . C34 . 134.52(7) yes
Co1 . P3 . C34 . 115.54(6) yes
N3 . P3 . C34 . 108.55(8) yes
C31 . P3 . C34 . 105.65(9) yes
I1 . Na1 . O1 . 89.27(5) yes
I1 . Na1 . O2 . 90.84(6) yes
O1 . Na1 . O2 . 88.72(7) yes
I1 . Na1 . O3 . 99.21(6) yes
O1 . Na1 . O3 . 171.46(7) yes
O2 . Na1 . O3 . 92.16(7) yes
I1 . Na1 . O4 . 80.71(5) yes
O1 . Na1 . O4 . 95.88(6) yes
O2 . Na1 . O4 . 170.30(8) yes
O3 . Na1 . O4 . 84.56(7) yes
I1 . Na1 . O5 . 172.63(6) yes
O1 . Na1 . O5 . 83.72(6) yes
O2 . Na1 . O5 . 91.29(7) yes
O3 . Na1 . O5 . 87.76(7) yes
O4 . Na1 . O5 . 97.68(7) yes
Na1 . O1 . C46 . 116.14(15) yes
Na1 . O1 . C49 . 126.46(15) yes
C46 . O1 . C49 . 104.98(18) yes
Na1 . O2 . C50 . 124.59(19) yes
Na1 . O2 . C53 . 119.5(2) yes
C50 . O2 . C53 . 105.7(3) yes
Na1 . O3 . C54 . 117.30(14) yes
Na1 . O3 . C57 . 131.00(15) yes
C54 . O3 . C57 . 108.87(18) yes
Na1 . O4 . C58 . 118.32(14) yes
Na1 . O4 . C61 . 123.82(15) yes
C58 . O4 . C61 . 105.70(19) yes
Na1 . O5 . C62 . 130.20(14) yes
Na1 . O5 . C65 . 115.58(14) yes
C62 . O5 . C65 . 108.51(18) yes
P1 . N1 . Zr1 . 92.56(7) yes
P1 . N1 . C7 . 132.26(13) yes
Zr1 . N1 . C7 . 134.80(12) yes
P2 . N2 . Zr1 . 92.27(7) yes
P2 . N2 . C22 . 132.40(13) yes
Zr1 . N2 . C22 . 135.01(12) yes
P3 . N3 . Zr1 . 92.76(7) yes
P3 . N3 . C37 . 131.72(12) yes
Zr1 . N3 . C37 . 134.90(12) yes
Co1 . N4 . N5 . 179.17(16) yes
P1 . C1 . C2 . 112.50(13) yes
P1 . C1 . C3 . 116.72(15) yes
C2 . C1 . C3 . 108.88(16) yes
P1 . C1 . H11 . 103.7 no
C2 . C1 . H11 . 106.4 no
C3 . C1 . H11 . 107.9 no
C1 . C2 . H23 . 113.0 no
C1 . C2 . H21 . 108.5 no
H23 . C2 . H21 . 108.0 no
C1 . C2 . H22 . 111.1 no
H23 . C2 . H22 . 108.7 no
H21 . C2 . H22 . 107.4 no
C1 . C3 . H31 . 111.2 no
C1 . C3 . H33 . 109.3 no
H31 . C3 . H33 . 109.1 no
C1 . C3 . H32 . 110.2 no
H31 . C3 . H32 . 109.3 no
H33 . C3 . H32 . 107.7 no
P1 . C4 . C5 . 119.22(15) yes
P1 . C4 . C6 . 112.32(16) yes
C5 . C4 . C6 . 109.92(19) yes
P1 . C4 . H41 . 101.3 no
C5 . C4 . H41 . 105.6 no
C6 . C4 . H41 . 107.3 no
C4 . C5 . H53 . 111.7 no
C4 . C5 . H51 . 108.1 no
H53 . C5 . H51 . 108.1 no
C4 . C5 . H52 . 108.8 no
H53 . C5 . H52 . 110.1 no
H51 . C5 . H52 . 110.1 no
C4 . C6 . H61 . 110.6 no
C4 . C6 . H63 . 110.8 no
H61 . C6 . H63 . 108.9 no
C4 . C6 . H62 . 109.3 no
H61 . C6 . H62 . 108.4 no
H63 . C6 . H62 . 108.8 no
N1 . C7 . C8 . 122.08(17) yes
N1 . C7 . C12 . 120.07(16) yes
C8 . C7 . C12 . 117.67(17) yes
C7 . C8 . C9 . 119.88(18) yes
C7 . C8 . C13 . 123.05(17) yes
C9 . C8 . C13 . 117.07(17) yes
C8 . C9 . C10 . 122.78(18) yes
C8 . C9 . H91 . 116.4 no
C10 . C9 . H91 . 120.8 no
C9 . C10 . C11 . 116.83(19) yes
C9 . C10 . C14 . 121.7(2) yes
C11 . C10 . C14 . 121.5(2) yes
C10 . C11 . C12 . 122.7(2) yes
C10 . C11 . H111 . 118.5 no
C12 . C11 . H111 . 118.8 no
C7 . C12 . C11 . 120.03(18) yes
C7 . C12 . C15 . 121.41(18) yes
C11 . C12 . C15 . 118.56(19) yes
C8 . C13 . H133 . 110.3 no
C8 . C13 . H132 . 112.3 no
H133 . C13 . H132 . 106.4 no
C8 . C13 . H131 . 109.9 no
H133 . C13 . H131 . 108.6 no
H132 . C13 . H131 . 109.2 no
C10 . C14 . H141 . 110.7 no
C10 . C14 . H142 . 111.2 no
H141 . C14 . H142 . 105.2 no
C10 . C14 . H143 . 111.8 no
H141 . C14 . H143 . 109.4 no
H142 . C14 . H143 . 108.2 no
C12 . C15 . H152 . 110.7 no
C12 . C15 . H151 . 111.0 no
H152 . C15 . H151 . 108.6 no
C12 . C15 . H153 . 109.9 no
H152 . C15 . H153 . 109.7 no
H151 . C15 . H153 . 106.8 no
P2 . C16 . C17 . 119.54(13) yes
P2 . C16 . C18 . 111.73(13) yes
C17 . C16 . C18 . 109.88(16) yes
P2 . C16 . H161 . 101.4 no
C17 . C16 . H161 . 107.0 no
C18 . C16 . H161 . 106.0 no
C16 . C17 . H171 . 108.2 no
C16 . C17 . H172 . 111.0 no
H171 . C17 . H172 . 109.1 no
C16 . C17 . H173 . 109.9 no
H171 . C17 . H173 . 109.9 no
H172 . C17 . H173 . 108.7 no
C16 . C18 . H182 . 110.4 no
C16 . C18 . H181 . 111.9 no
H182 . C18 . H181 . 107.6 no
C16 . C18 . H183 . 110.8 no
H182 . C18 . H183 . 109.5 no
H181 . C18 . H183 . 106.5 no
P2 . C19 . C20 . 117.85(13) yes
P2 . C19 . C21 . 112.51(14) yes
C20 . C19 . C21 . 108.48(17) yes
P2 . C19 . H191 . 104.0 no
C20 . C19 . H191 . 107.2 no
C21 . C19 . H191 . 105.9 no
C19 . C20 . H203 . 110.7 no
C19 . C20 . H201 . 108.4 no
H203 . C20 . H201 . 109.3 no
C19 . C20 . H202 . 110.9 no
H203 . C20 . H202 . 108.9 no
H201 . C20 . H202 . 108.6 no
C19 . C21 . H211 . 109.9 no
C19 . C21 . H212 . 112.5 no
H211 . C21 . H212 . 107.2 no
C19 . C21 . H213 . 112.2 no
H211 . C21 . H213 . 107.8 no
H212 . C21 . H213 . 107.1 no
N2 . C22 . C23 . 122.03(16) yes
N2 . C22 . C27 . 119.87(16) yes
C23 . C22 . C27 . 117.92(16) yes
C22 . C23 . C24 . 119.99(17) yes
C22 . C23 . C28 . 122.23(16) yes
C24 . C23 . C28 . 117.75(17) yes
C23 . C24 . C25 . 122.63(18) yes
C23 . C24 . H241 . 118.9 no
C25 . C24 . H241 . 118.4 no
C24 . C25 . C26 . 116.89(18) yes
C24 . C25 . C29 . 122.0(2) yes
C26 . C25 . C29 . 121.1(2) yes
C25 . C26 . C27 . 122.74(18) yes
C25 . C26 . H261 . 117.8 no
C27 . C26 . H261 . 119.5 no
C22 . C27 . C26 . 119.72(17) yes
C22 . C27 . C30 . 121.30(16) yes
C26 . C27 . C30 . 118.95(17) yes
C23 . C28 . H281 . 111.4 no
C23 . C28 . H283 . 108.8 no
H281 . C28 . H283 . 108.2 no
C23 . C28 . H282 . 110.3 no
H281 . C28 . H282 . 108.8 no
H283 . C28 . H282 . 109.3 no
C25 . C29 . H291 . 110.1 no
C25 . C29 . H293 . 110.2 no
H291 . C29 . H293 . 106.9 no
C25 . C29 . H292 . 110.7 no
H291 . C29 . H292 . 109.3 no
H293 . C29 . H292 . 109.4 no
C27 . C30 . H303 . 111.2 no
C27 . C30 . H302 . 112.5 no
H303 . C30 . H302 . 108.9 no
C27 . C30 . H301 . 109.7 no
H303 . C30 . H301 . 107.5 no
H302 . C30 . H301 . 106.7 no
P3 . C31 . C32 . 112.12(14) yes
P3 . C31 . C33 . 119.43(15) yes
C32 . C31 . C33 . 109.13(16) yes
P3 . C31 . H311 . 101.9 no
C32 . C31 . H311 . 107.4 no
C33 . C31 . H311 . 105.8 no
C31 . C32 . H322 . 109.8 no
C31 . C32 . H321 . 110.5 no
H322 . C32 . H321 . 106.6 no
C31 . C32 . H323 . 113.1 no
H322 . C32 . H323 . 107.8 no
H321 . C32 . H323 . 108.7 no
C31 . C33 . H331 . 112.2 no
C31 . C33 . H333 . 110.6 no
H331 . C33 . H333 . 107.8 no
C31 . C33 . H332 . 110.8 no
H331 . C33 . H332 . 107.5 no
H333 . C33 . H332 . 107.8 no
P3 . C34 . C35 . 117.62(14) yes
P3 . C34 . C36 . 113.83(14) yes
C35 . C34 . C36 . 108.22(16) yes
P3 . C34 . H341 . 103.3 no
C35 . C34 . H341 . 107.0 no
C36 . C34 . H341 . 105.9 no
C34 . C35 . H351 . 110.4 no
C34 . C35 . H352 . 109.3 no
H351 . C35 . H352 . 107.8 no
C34 . C35 . H353 . 113.4 no
H351 . C35 . H353 . 107.0 no
H352 . C35 . H353 . 108.7 no
C34 . C36 . H361 . 111.1 no
C34 . C36 . H363 . 111.8 no
H361 . C36 . H363 . 107.5 no
C34 . C36 . H362 . 111.4 no
H361 . C36 . H362 . 106.9 no
H363 . C36 . H362 . 107.9 no
N3 . C37 . C38 . 122.38(16) yes
N3 . C37 . C42 . 119.97(17) yes
C38 . C37 . C42 . 117.46(17) yes
C37 . C38 . C39 . 119.91(18) yes
C37 . C38 . C43 . 122.63(17) yes
C39 . C38 . C43 . 117.45(18) yes
C38 . C39 . C40 . 122.8(2) yes
C38 . C39 . H391 . 119.2 no
C40 . C39 . H391 . 118.0 no
C39 . C40 . C41 . 116.96(19) yes
C39 . C40 . C44 . 121.4(2) yes
C41 . C40 . C44 . 121.6(2) yes
C40 . C41 . C42 . 122.4(2) yes
C40 . C41 . H411 . 119.2 no
C42 . C41 . H411 . 118.4 no
C37 . C42 . C41 . 120.32(19) yes
C37 . C42 . C45 . 120.66(17) yes
C41 . C42 . C45 . 119.00(18) yes
C38 . C43 . H433 . 111.6 no
C38 . C43 . H431 . 111.7 no
H433 . C43 . H431 . 107.7 no
C38 . C43 . H432 . 107.8 no
H433 . C43 . H432 . 109.7 no
H431 . C43 . H432 . 108.4 no
C40 . C44 . H441 . 108.9 no
C40 . C44 . H442 . 110.6 no
H441 . C44 . H442 . 106.2 no
C40 . C44 . H443 . 111.9 no
H441 . C44 . H443 . 108.9 no
H442 . C44 . H443 . 110.2 no
C42 . C45 . H451 . 111.9 no
C42 . C45 . H453 . 111.6 no
H451 . C45 . H453 . 108.8 no
C42 . C45 . H452 . 109.6 no
H451 . C45 . H452 . 106.9 no
H453 . C45 . H452 . 107.8 no
O1 . C46 . C47 . 105.1(2) yes
O1 . C46 . H461 . 109.5 no
C47 . C46 . H461 . 111.6 no
O1 . C46 . H462 . 110.4 no
C47 . C46 . H462 . 110.3 no
H461 . C46 . H462 . 109.8 no
C46 . C47 . C48 . 103.3(2) yes
C46 . C47 . H471 . 110.6 no
C48 . C47 . H471 . 112.0 no
C46 . C47 . H472 . 110.9 no
C48 . C47 . H472 . 109.9 no
H471 . C47 . H472 . 110.0 no
C47 . C48 . C49 . 105.4(2) yes
C47 . C48 . H482 . 111.0 no
C49 . C48 . H482 . 111.4 no
C47 . C48 . H481 . 110.0 no
C49 . C48 . H481 . 110.1 no
H482 . C48 . H481 . 108.9 no
C48 . C49 . O1 . 106.6(2) yes
C48 . C49 . H491 . 108.7 no
O1 . C49 . H491 . 108.3 no
C48 . C49 . H492 . 113.6 no
O1 . C49 . H492 . 109.0 no
H491 . C49 . H492 . 110.5 no
O2 . C50 . C51 . 103.4(3) yes
O2 . C50 . H501 . 109.6 no
C51 . C50 . H501 . 110.6 no
O2 . C50 . H502 . 110.8 no
C51 . C50 . H502 . 111.9 no
H501 . C50 . H502 . 110.4 no
C50 . C51 . C52 . 103.6(3) yes
C50 . C51 . H511 . 108.9 no
C52 . C51 . H511 . 108.9 no
C50 . C51 . H512 . 113.6 no
C52 . C51 . H512 . 111.0 no
H511 . C51 . H512 . 110.6 no
C51 . C52 . C53 . 104.0(3) yes
C51 . C52 . H521 . 110.2 no
C53 . C52 . H521 . 109.7 no
C51 . C52 . H522 . 113.2 no
C53 . C52 . H522 . 110.4 no
H521 . C52 . H522 . 109.2 no
C52 . C53 . O2 . 104.6(3) yes
C52 . C53 . H531 . 110.6 no
O2 . C53 . H531 . 108.9 no
C52 . C53 . H532 . 113.6 no
O2 . C53 . H532 . 108.3 no
H531 . C53 . H532 . 110.6 no
O3 . C54 . C55 . 106.6(2) yes
O3 . C54 . H542 . 110.3 no
C55 . C54 . H542 . 111.3 no
O3 . C54 . H541 . 108.0 no
C55 . C54 . H541 . 109.4 no
H542 . C54 . H541 . 111.0 no
C54 . C55 . C56 . 102.5(2) yes
C54 . C55 . H552 . 110.7 no
C56 . C55 . H552 . 113.3 no
C54 . C55 . H551 . 109.6 no
C56 . C55 . H551 . 110.2 no
H552 . C55 . H551 . 110.3 no
C55 . C56 . C57 . 102.2(2) yes
C55 . C56 . H561 . 111.2 no
C57 . C56 . H561 . 111.9 no
C55 . C56 . H562 . 109.3 no
C57 . C56 . H562 . 112.8 no
H561 . C56 . H562 . 109.2 no
C56 . C57 . O3 . 106.9(2) yes
C56 . C57 . H572 . 110.6 no
O3 . C57 . H572 . 108.2 no
C56 . C57 . H571 . 111.0 no
O3 . C57 . H571 . 109.8 no
H572 . C57 . H571 . 110.3 no
O4 . C58 . C59 . 104.5(2) yes
O4 . C58 . H581 . 111.2 no
C59 . C58 . H581 . 112.1 no
O4 . C58 . H582 . 109.2 no
C59 . C58 . H582 . 110.9 no
H581 . C58 . H582 . 108.8 no
C58 . C59 . C60 . 103.2(2) yes
C58 . C59 . H591 . 111.3 no
C60 . C59 . H591 . 109.0 no
C58 . C59 . H592 . 111.9 no
C60 . C59 . H592 . 110.0 no
H591 . C59 . H592 . 111.2 no
C59 . C60 . C61 . 104.9(2) yes
C59 . C60 . H602 . 111.1 no
C61 . C60 . H602 . 111.8 no
C59 . C60 . H601 . 112.2 no
C61 . C60 . H601 . 108.7 no
H602 . C60 . H601 . 108.2 no
C60 . C61 . O4 . 107.1(2) yes
C60 . C61 . H611 . 109.9 no
O4 . C61 . H611 . 108.4 no
C60 . C61 . H612 . 112.7 no
O4 . C61 . H612 . 108.5 no
H611 . C61 . H612 . 110.1 no
O5 . C62 . C63 . 105.8(2) yes
O5 . C62 . H622 . 109.1 no
C63 . C62 . H622 . 112.0 no
O5 . C62 . H621 . 108.7 no
C63 . C62 . H621 . 111.7 no
H622 . C62 . H621 . 109.5 no
C62 . C63 . C64 . 101.6(2) yes
C62 . C63 . H631 . 112.0 no
C64 . C63 . H631 . 111.5 no
C62 . C63 . H632 . 109.9 no
C64 . C63 . H632 . 110.2 no
H631 . C63 . H632 . 111.2 no
C63 . C64 . C65 . 102.5(2) yes
C63 . C64 . H642 . 110.9 no
C65 . C64 . H642 . 108.9 no
C63 . C64 . H641 . 113.1 no
C65 . C64 . H641 . 110.9 no
H642 . C64 . H641 . 110.3 no
C64 . C65 . O5 . 106.8(2) yes
C64 . C65 . H652 . 111.0 no
O5 . C65 . H652 . 109.9 no
C64 . C65 . H651 . 108.8 no
O5 . C65 . H651 . 109.8 no
H652 . C65 . H651 . 110.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 . Zr1 . 2.9722(7) yes
I1 . Na1 . 3.2695(12) yes
Zr1 . Co1 . 2.4112(3) yes
Zr1 . Cl1 . 2.690(7) yes
Zr1 . P1 . 2.8009(5) yes
Zr1 . P2 . 2.7969(5) yes
Zr1 . P3 . 2.8123(5) yes
Zr1 . N1 . 2.1524(15) yes
Zr1 . N2 . 2.1559(15) yes
Zr1 . N3 . 2.1639(15) yes
Co1 . P1 . 2.2109(5) yes
Co1 . P2 . 2.2153(5) yes
Co1 . P3 . 2.2098(5) yes
Co1 . N4 . 1.8186(16) yes
P1 . N1 . 1.6986(16) yes
P1 . C1 . 1.8713(19) yes
P1 . C4 . 1.880(2) yes
P2 . N2 . 1.6984(16) yes
P2 . C16 . 1.8748(19) yes
P2 . C19 . 1.8754(19) yes
P3 . N3 . 1.6951(16) yes
P3 . C31 . 1.8775(19) yes
P3 . C34 . 1.8776(19) yes
Na1 . O1 . 2.4119(19) yes
Na1 . O2 . 2.368(2) yes
Na1 . O3 . 2.3957(19) yes
Na1 . O4 . 2.4154(18) yes
Na1 . O5 . 2.4194(19) yes
O1 . C46 . 1.431(3) yes
O1 . C49 . 1.430(3) yes
O2 . C50 . 1.411(4) yes
O2 . C53 . 1.427(4) yes
O3 . C54 . 1.438(3) yes
O3 . C57 . 1.426(3) yes
O4 . C58 . 1.419(3) yes
O4 . C61 . 1.437(3) yes
O5 . C62 . 1.441(3) yes
O5 . C65 . 1.434(3) yes
N1 . C7 . 1.429(2) yes
N2 . C22 . 1.432(2) yes
N3 . C37 . 1.429(2) yes
N4 . N5 . 1.120(2) yes
C1 . C2 . 1.535(3) yes
C1 . C3 . 1.531(3) yes
C1 . H11 . 0.966 no
C2 . H23 . 0.968 no
C2 . H21 . 0.974 no
C2 . H22 . 0.956 no
C3 . H31 . 0.968 no
C3 . H33 . 0.947 no
C3 . H32 . 0.967 no
C4 . C5 . 1.539(3) yes
C4 . C6 . 1.528(3) yes
C4 . H41 . 0.977 no
C5 . H53 . 0.955 no
C5 . H51 . 0.958 no
C5 . H52 . 0.964 no
C6 . H61 . 0.962 no
C6 . H63 . 0.955 no
C6 . H62 . 0.954 no
C7 . C8 . 1.411(3) yes
C7 . C12 . 1.411(3) yes
C8 . C9 . 1.394(3) yes
C8 . C13 . 1.505(3) yes
C9 . C10 . 1.381(3) yes
C9 . H91 . 0.945 no
C10 . C11 . 1.387(3) yes
C10 . C14 . 1.508(3) yes
C11 . C12 . 1.389(3) yes
C11 . H111 . 0.938 no
C12 . C15 . 1.506(3) yes
C13 . H133 . 0.957 no
C13 . H132 . 0.963 no
C13 . H131 . 0.976 no
C14 . H141 . 0.929 no
C14 . H142 . 0.947 no
C14 . H143 . 0.925 no
C15 . H152 . 0.949 no
C15 . H151 . 0.947 no
C15 . H153 . 0.944 no
C16 . C17 . 1.535(3) yes
C16 . C18 . 1.528(3) yes
C16 . H161 . 0.974 no
C17 . H171 . 0.959 no
C17 . H172 . 0.971 no
C17 . H173 . 0.978 no
C18 . H182 . 0.958 no
C18 . H181 . 0.970 no
C18 . H183 . 0.969 no
C19 . C20 . 1.537(3) yes
C19 . C21 . 1.534(3) yes
C19 . H191 . 0.989 no
C20 . H203 . 0.966 no
C20 . H201 . 0.972 no
C20 . H202 . 0.970 no
C21 . H211 . 0.958 no
C21 . H212 . 0.961 no
C21 . H213 . 0.964 no
C22 . C23 . 1.405(2) yes
C22 . C27 . 1.418(2) yes
C23 . C24 . 1.397(3) yes
C23 . C28 . 1.509(3) yes
C24 . C25 . 1.388(3) yes
C24 . H241 . 0.957 no
C25 . C26 . 1.386(3) yes
C25 . C29 . 1.512(3) yes
C26 . C27 . 1.395(3) yes
C26 . H261 . 0.931 no
C27 . C30 . 1.496(3) yes
C28 . H281 . 0.945 no
C28 . H283 . 0.961 no
C28 . H282 . 0.967 no
C29 . H291 . 0.941 no
C29 . H293 . 0.947 no
C29 . H292 . 0.955 no
C30 . H303 . 0.964 no
C30 . H302 . 0.954 no
C30 . H301 . 0.952 no
C31 . C32 . 1.525(3) yes
C31 . C33 . 1.535(3) yes
C31 . H311 . 0.973 no
C32 . H322 . 0.951 no
C32 . H321 . 0.960 no
C32 . H323 . 0.972 no
C33 . H331 . 0.958 no
C33 . H333 . 0.959 no
C33 . H332 . 0.955 no
C34 . C35 . 1.533(3) yes
C34 . C36 . 1.534(3) yes
C34 . H341 . 0.965 no
C35 . H351 . 0.944 no
C35 . H352 . 0.958 no
C35 . H353 . 0.951 no
C36 . H361 . 0.970 no
C36 . H363 . 0.969 no
C36 . H362 . 0.970 no
C37 . C38 . 1.406(3) yes
C37 . C42 . 1.416(3) yes
C38 . C39 . 1.395(3) yes
C38 . C43 . 1.508(3) yes
C39 . C40 . 1.384(3) yes
C39 . H391 . 0.935 no
C40 . C41 . 1.384(3) yes
C40 . C44 . 1.513(3) yes
C41 . C42 . 1.391(3) yes
C41 . H411 . 0.921 no
C42 . C45 . 1.499(3) yes
C43 . H433 . 0.962 no
C43 . H431 . 0.938 no
C43 . H432 . 0.948 no
C44 . H441 . 0.964 no
C44 . H442 . 0.941 no
C44 . H443 . 0.944 no
C45 . H451 . 0.953 no
C45 . H453 . 0.952 no
C45 . H452 . 0.946 no
C46 . C47 . 1.521(4) yes
C46 . H461 . 0.965 no
C46 . H462 . 0.970 no
C47 . C48 . 1.509(5) yes
C47 . H471 . 0.975 no
C47 . H472 . 0.962 no
C48 . C49 . 1.505(4) yes
C48 . H482 . 0.963 no
C48 . H481 . 0.961 no
C49 . H491 . 0.981 no
C49 . H492 . 0.962 no
C50 . C51 . 1.479(5) yes
C50 . H501 . 1.007 no
C50 . H502 . 1.010 no
C51 . C52 . 1.475(6) yes
C51 . H511 . 0.991 no
C51 . H512 . 1.007 no
C52 . C53 . 1.551(5) yes
C52 . H521 . 0.958 no
C52 . H522 . 0.958 no
C53 . H531 . 0.975 no
C53 . H532 . 0.954 no
C54 . C55 . 1.497(3) yes
C54 . H542 . 0.968 no
C54 . H541 . 0.995 no
C55 . C56 . 1.508(3) yes
C55 . H552 . 0.974 no
C55 . H551 . 0.986 no
C56 . C57 . 1.519(4) yes
C56 . H561 . 0.967 no
C56 . H562 . 0.969 no
C57 . H572 . 0.968 no
C57 . H571 . 0.967 no
C58 . C59 . 1.518(4) yes
C58 . H581 . 0.957 no
C58 . H582 . 0.976 no
C59 . C60 . 1.512(4) yes
C59 . H591 . 0.954 no
C59 . H592 . 0.965 no
C60 . C61 . 1.504(4) yes
C60 . H602 . 0.935 no
C60 . H601 . 0.963 no
C61 . H611 . 0.953 no
C61 . H612 . 0.965 no
C62 . C63 . 1.495(4) yes
C62 . H622 . 0.977 no
C62 . H621 . 0.971 no
C63 . C64 . 1.515(4) yes
C63 . H631 . 0.979 no
C63 . H632 . 0.985 no
C64 . C65 . 1.516(4) yes
C64 . H642 . 0.981 no
C64 . H641 . 0.955 no
C65 . H652 . 0.944 no
C65 . H651 . 0.947 no
