#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/41/4334136.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_4334136
loop_
_publ_author_name
'Jeremy P. Krogman'
'Mark W. Bezpalko'
'Bruce M. Foxman'
'Christine M. Thomas'
_publ_section_title
;
 Synthesis, Structure, and Reactivity of an Anionic Zr-Oxo Relevant to CO2
 Reduction by a Zr/Co Heterobimetallic Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3022
_journal_page_last               3031
_journal_paper_doi               10.1021/ic302473j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C52 H90 Cl1 Co1 N3 O2.50 P3 Zr1'
_chemical_formula_sum            'C52 H90 Cl Co N3 O2.5 P3 Zr'
_chemical_formula_weight         1075.83
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             11-05-14
_audit_creation_method           CRYSTALS_ver_14.21
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.8782(10)
_cell_length_b                   15.4505(6)
_cell_length_c                   26.3093(12)
_cell_measurement_reflns_used    8963
_cell_measurement_temperature    120
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     11332.3(8)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_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  0.082
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            82757
_diffrn_reflns_theta_full        27.029
_diffrn_reflns_theta_max         27.029
_diffrn_reflns_theta_min         1.694
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       'acicular fragment'
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.90
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         12367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.0009504
_refine_ls_shift/su_mean         0.0000485
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² +11.33P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0805
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0805
_reflns_limit_h_max              35
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                8375
_reflns_number_total             12367
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.35
_oxford_diffrn_Wilson_scale      450.20
_oxford_refine_ls_r_factor_ref   0.0708
_oxford_refine_ls_scale          0.047163(3)
_oxford_reflns_number_all        12367
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'jk_81_0ma in Pbcn'
_cod_data_source_file            ic302473j_si_002_10.cif
_cod_data_source_block           9
_cod_original_sg_symbol_H-M      'P b c n '
_cod_original_formula_sum        'C52 H90 Cl1 Co1 N3 O2.50 P3 Zr1'
_cod_database_code               4334136
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   1,X'S) H   (  11,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) H   (  23,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) H   (  32,X'S) H   (  33,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) H   (  52,X'S) H   (  53,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) H   (  62,X'S) H   (  63,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 132,X'S) H   ( 133,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) H   ( 143,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) H   ( 153,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) H   ( 173,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S) H   ( 183,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) H   ( 203,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) H   ( 213,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) H   ( 283,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) H   ( 293,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) H   ( 303,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) H   ( 323,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) H   ( 333,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) H   ( 353,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) H   ( 363,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) H   ( 433,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) H   ( 443,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) H   ( 453,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) H   ( 472,X'S) H   ( 473,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) H   ( 482,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) H   ( 492,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) H   ( 502,X'S) H   ( 503,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) H   ( 513,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 522,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
-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
Zr1 Zr 0.335594(7) 0.718573(15) 0.403967(9) 0.0147 1.0000 Uani . .
Co1 Co 0.399108(11) 0.59628(2) 0.411232(13) 0.0189 1.0000 Uani . .
P1 P 0.35501(2) 0.57263(4) 0.33978(3) 0.0187 1.0000 Uani . .
P2 P 0.34765(2) 0.58299(4) 0.47786(2) 0.0180 1.0000 Uani . .
P3 P 0.43891(2) 0.72465(4) 0.40985(3) 0.0217 1.0000 Uani . .
O1 O 0.46238(7) 0.44488(13) 0.41595(9) 0.0447 1.0000 Uani . .
O2 O 0.13800(10) 0.52431(15) 0.14185(10) 0.0600 1.0000 Uani . .
O3 O 0.5000 0.3531(2) 0.2500 0.0739 1.0000 Uani S T
N1 N 0.30990(7) 0.64561(13) 0.34127(8) 0.0169 1.0000 Uani . .
N2 N 0.31449(7) 0.67497(13) 0.47728(8) 0.0171 1.0000 Uani . .
N3 N 0.39766(7) 0.80008(13) 0.39420(8) 0.0213 1.0000 Uani . .
C1 C 0.39164(9) 0.5965(2) 0.28238(10) 0.0280 1.0000 Uani . .
C2 C 0.43915(10) 0.5468(2) 0.28057(12) 0.0448 1.0000 Uani . .
C3 C 0.36663(10) 0.5905(2) 0.23065(10) 0.0368 1.0000 Uani . .
C4 C 0.32964(9) 0.46250(16) 0.33084(10) 0.0255 1.0000 Uani . .
C5 C 0.36627(11) 0.38844(19) 0.33431(12) 0.0409 1.0000 Uani . .
C6 C 0.29944(11) 0.44847(19) 0.28261(11) 0.0360 1.0000 Uani . .
C7 C 0.27007(8) 0.66196(16) 0.30732(9) 0.0166 1.0000 Uani . .
C8 C 0.27340(8) 0.72947(16) 0.27152(9) 0.0192 1.0000 Uani . .
C9 C 0.23504(9) 0.74648(17) 0.23943(10) 0.0219 1.0000 Uani . .
C10 C 0.19202(9) 0.70119(17) 0.24246(10) 0.0233 1.0000 Uani . .
C11 C 0.18879(9) 0.63747(17) 0.27890(10) 0.0219 1.0000 Uani . .
C12 C 0.22664(8) 0.61624(16) 0.31137(9) 0.0187 1.0000 Uani . .
C13 C 0.31674(9) 0.78673(18) 0.26779(10) 0.0253 1.0000 Uani . .
C14 C 0.15027(10) 0.7233(2) 0.20870(11) 0.0361 1.0000 Uani . .
C15 C 0.21802(9) 0.54414(17) 0.34869(10) 0.0244 1.0000 Uani . .
C16 C 0.37952(9) 0.57504(18) 0.54013(10) 0.0231 1.0000 Uani . .
C17 C 0.41810(9) 0.50401(19) 0.54134(11) 0.0303 1.0000 Uani . .
C18 C 0.34758(10) 0.5646(2) 0.58750(10) 0.0320 1.0000 Uani . .
C19 C 0.30652(9) 0.48868(16) 0.47361(10) 0.0219 1.0000 Uani . .
C20 C 0.33374(10) 0.40284(17) 0.46734(11) 0.0305 1.0000 Uani . .
C21 C 0.26753(9) 0.47792(18) 0.51417(11) 0.0299 1.0000 Uani . .
C22 C 0.27961(8) 0.70536(16) 0.51335(9) 0.0184 1.0000 Uani . .
C23 C 0.29354(9) 0.75224(17) 0.55676(10) 0.0219 1.0000 Uani . .
C24 C 0.25890(9) 0.77805(17) 0.59159(10) 0.0269 1.0000 Uani . .
C25 C 0.21058(10) 0.76110(17) 0.58480(10) 0.0284 1.0000 Uani . .
C26 C 0.19715(9) 0.71960(17) 0.54061(10) 0.0251 1.0000 Uani . .
C27 C 0.23012(9) 0.69308(16) 0.50413(10) 0.0215 1.0000 Uani . .
C28 C 0.34486(9) 0.77743(19) 0.56709(10) 0.0294 1.0000 Uani . .
C29 C 0.17394(11) 0.7902(2) 0.62315(11) 0.0399 1.0000 Uani . .
C30 C 0.21217(9) 0.65261(18) 0.45576(10) 0.0259 1.0000 Uani . .
C31 C 0.46533(9) 0.75481(18) 0.47232(11) 0.0279 1.0000 Uani . .
C32 C 0.49236(10) 0.84125(19) 0.47655(12) 0.0362 1.0000 Uani . .
C33 C 0.49540(11) 0.6830(2) 0.49672(12) 0.0393 1.0000 Uani . .
C34 C 0.48914(8) 0.72472(19) 0.36273(11) 0.0277 1.0000 Uani . .
C35 C 0.52366(9) 0.6485(2) 0.37090(12) 0.0360 1.0000 Uani . .
C36 C 0.51871(9) 0.8080(2) 0.35779(12) 0.0378 1.0000 Uani . .
C37 C 0.40409(8) 0.89186(17) 0.38552(11) 0.0227 1.0000 Uani . .
C38 C 0.41732(9) 0.92379(18) 0.33748(11) 0.0284 1.0000 Uani . .
C39 C 0.42401(9) 1.0132(2) 0.33105(13) 0.0360 1.0000 Uani . .
C40 C 0.41806(10) 1.07156(19) 0.37041(14) 0.0386 1.0000 Uani . .
C41 C 0.40318(9) 1.03952(18) 0.41669(13) 0.0339 1.0000 Uani . .
C42 C 0.39511(9) 0.95126(18) 0.42478(11) 0.0269 1.0000 Uani . .
C43 C 0.42470(10) 0.8682(2) 0.29121(11) 0.0336 1.0000 Uani . .
C44 C 0.42576(13) 1.1680(2) 0.36281(17) 0.0604 1.0000 Uani . .
C45 C 0.37633(10) 0.92367(19) 0.47573(11) 0.0325 1.0000 Uani . .
C46 C 0.43790(9) 0.50494(18) 0.41457(10) 0.0260 1.0000 Uani . .
C47 C 0.05807(17) 0.5695(4) 0.1271(3) 0.1314 1.0000 Uani . .
C48 C 0.0915(2) 0.5038(4) 0.1324(3) 0.1299 1.0000 Uani . .
C49 C 0.1729(3) 0.4646(3) 0.1453(3) 0.1473 1.0000 Uani . .
C50 C 0.21987(18) 0.4888(3) 0.15798(19) 0.0893 1.0000 Uani . .
C51 C 0.5396(2) 0.3644(4) 0.33027(17) 0.1263 1.0000 Uani . .
C52 C 0.51835(15) 0.3170(3) 0.2909(3) 0.1224 1.0000 Uani . .
H11 H 0.3998 0.6564 0.2875 0.0332 1.0000 Uiso R .
H21 H 0.4583 0.5709 0.2538 0.0672 1.0000 Uiso R .
H22 H 0.4340 0.4870 0.2734 0.0670 1.0000 Uiso R .
H23 H 0.4556 0.5524 0.3126 0.0658 1.0000 Uiso R .
H31 H 0.3334 0.6107 0.2321 0.0544 1.0000 Uiso R .
H32 H 0.3677 0.5317 0.2177 0.0546 1.0000 Uiso R .
H33 H 0.3839 0.6270 0.2071 0.0543 1.0000 Uiso R .
H41 H 0.3080 0.4551 0.3595 0.0309 1.0000 Uiso R .
H51 H 0.3873 0.3889 0.3054 0.0604 1.0000 Uiso R .
H52 H 0.3853 0.3945 0.3645 0.0609 1.0000 Uiso R .
H53 H 0.3499 0.3337 0.3355 0.0604 1.0000 Uiso R .
H61 H 0.3204 0.4345 0.2541 0.0537 1.0000 Uiso R .
H62 H 0.2774 0.4010 0.2891 0.0539 1.0000 Uiso R .
H63 H 0.2816 0.4996 0.2740 0.0528 1.0000 Uiso R .
H91 H 0.2378 0.7905 0.2153 0.0259 1.0000 Uiso R .
H111 H 0.1601 0.6069 0.2823 0.0257 1.0000 Uiso R .
H131 H 0.3248 0.8110 0.3001 0.0388 1.0000 Uiso R .
H132 H 0.3112 0.8328 0.2447 0.0384 1.0000 Uiso R .
H133 H 0.3442 0.7552 0.2560 0.0383 1.0000 Uiso R .
H141 H 0.1438 0.6779 0.1847 0.0542 1.0000 Uiso R .
H142 H 0.1554 0.7751 0.1889 0.0536 1.0000 Uiso R .
H143 H 0.1215 0.7332 0.2280 0.0545 1.0000 Uiso R .
H151 H 0.2141 0.4907 0.3309 0.0379 1.0000 Uiso R .
H152 H 0.2442 0.5402 0.3724 0.0365 1.0000 Uiso R .
H153 H 0.1884 0.5555 0.3668 0.0364 1.0000 Uiso R .
H161 H 0.3960 0.6306 0.5432 0.0277 1.0000 Uiso R .
H171 H 0.4040 0.4475 0.5420 0.0445 1.0000 Uiso R .
H172 H 0.4377 0.5101 0.5714 0.0445 1.0000 Uiso R .
H173 H 0.4390 0.5083 0.5126 0.0451 1.0000 Uiso R .
H181 H 0.3375 0.5053 0.5903 0.0480 1.0000 Uiso R .
H182 H 0.3199 0.6015 0.5859 0.0476 1.0000 Uiso R .
H183 H 0.3660 0.5794 0.6176 0.0473 1.0000 Uiso R .
H191 H 0.2907 0.4983 0.4410 0.0247 1.0000 Uiso R .
H201 H 0.3451 0.3831 0.4999 0.0456 1.0000 Uiso R .
H202 H 0.3618 0.4104 0.4450 0.0456 1.0000 Uiso R .
H203 H 0.3126 0.3579 0.4540 0.0457 1.0000 Uiso R .
H211 H 0.2808 0.4502 0.5442 0.0453 1.0000 Uiso R .
H212 H 0.2535 0.5338 0.5236 0.0439 1.0000 Uiso R .
H213 H 0.2429 0.4403 0.5004 0.0443 1.0000 Uiso R .
H241 H 0.2691 0.8079 0.6209 0.0319 1.0000 Uiso R .
H261 H 0.1645 0.7090 0.5348 0.0308 1.0000 Uiso R .
H281 H 0.3592 0.7424 0.5935 0.0430 1.0000 Uiso R .
H282 H 0.3459 0.8370 0.5771 0.0437 1.0000 Uiso R .
H283 H 0.3650 0.7701 0.5369 0.0433 1.0000 Uiso R .
H291 H 0.1443 0.7600 0.6182 0.0612 1.0000 Uiso R .
H292 H 0.1842 0.7801 0.6566 0.0614 1.0000 Uiso R .
H293 H 0.1669 0.8484 0.6201 0.0619 1.0000 Uiso R .
H301 H 0.2278 0.6759 0.4267 0.0400 1.0000 Uiso R .
H302 H 0.2170 0.5924 0.4555 0.0394 1.0000 Uiso R .
H303 H 0.1792 0.6626 0.4521 0.0402 1.0000 Uiso R .
H311 H 0.4369 0.7600 0.4937 0.0336 1.0000 Uiso R .
H321 H 0.4929 0.8606 0.5124 0.0538 1.0000 Uiso R .
H322 H 0.5249 0.8334 0.4650 0.0530 1.0000 Uiso R .
H323 H 0.4774 0.8854 0.4560 0.0532 1.0000 Uiso R .
H331 H 0.4808 0.6265 0.4926 0.0589 1.0000 Uiso R .
H332 H 0.4992 0.6943 0.5320 0.0589 1.0000 Uiso R .
H333 H 0.5269 0.6824 0.4806 0.0584 1.0000 Uiso R .
H341 H 0.4735 0.7154 0.3300 0.0323 1.0000 Uiso R .
H351 H 0.5073 0.5955 0.3766 0.0530 1.0000 Uiso R .
H352 H 0.5445 0.6589 0.3999 0.0538 1.0000 Uiso R .
H353 H 0.5438 0.6413 0.3413 0.0537 1.0000 Uiso R .
H361 H 0.5342 0.8077 0.3250 0.0566 1.0000 Uiso R .
H362 H 0.5431 0.8106 0.3838 0.0559 1.0000 Uiso R .
H363 H 0.4992 0.8593 0.3604 0.0562 1.0000 Uiso R .
H391 H 0.4326 1.0330 0.2987 0.0424 1.0000 Uiso R .
H411 H 0.3982 1.0780 0.4434 0.0404 1.0000 Uiso R .
H431 H 0.4051 0.8881 0.2628 0.0494 1.0000 Uiso R .
H432 H 0.4575 0.8694 0.2811 0.0502 1.0000 Uiso R .
H433 H 0.4167 0.8079 0.2973 0.0496 1.0000 Uiso R .
H441 H 0.4308 1.1786 0.3273 0.0912 1.0000 Uiso R .
H442 H 0.4528 1.1870 0.3811 0.0913 1.0000 Uiso R .
H443 H 0.3982 1.1990 0.3735 0.0912 1.0000 Uiso R .
H451 H 0.3675 0.9722 0.4958 0.0497 1.0000 Uiso R .
H452 H 0.3480 0.8881 0.4716 0.0485 1.0000 Uiso R .
H453 H 0.3995 0.8915 0.4947 0.0488 1.0000 Uiso R .
H471 H 0.0697 0.6126 0.1039 0.1969 1.0000 Uiso R .
H472 H 0.0552 0.5933 0.1610 0.1974 1.0000 Uiso R .
H473 H 0.0278 0.5466 0.1165 0.1970 1.0000 Uiso R .
H481 H 0.0905 0.4691 0.1025 0.1567 1.0000 Uiso R .
H482 H 0.0804 0.4681 0.1602 0.1560 1.0000 Uiso R .
H491 H 0.1623 0.4247 0.1715 0.1774 1.0000 Uiso R .
H492 H 0.1733 0.4336 0.1140 0.1775 1.0000 Uiso R .
H501 H 0.2199 0.5125 0.1908 0.1345 1.0000 Uiso R .
H502 H 0.2303 0.5323 0.1347 0.1342 1.0000 Uiso R .
H503 H 0.2415 0.4409 0.1565 0.1339 1.0000 Uiso R .
H511 H 0.5730 0.3664 0.3235 0.1894 1.0000 Uiso R .
H512 H 0.5353 0.3364 0.3620 0.1893 1.0000 Uiso R .
H513 H 0.5276 0.4227 0.3315 0.1888 1.0000 Uiso R .
H521 H 0.4912 0.2966 0.3079 0.1483 1.0000 Uiso R .
H522 H 0.5355 0.2679 0.2812 0.1469 1.0000 Uiso R .
Cl1 Cl 0.27707(2) 0.83616(4) 0.39853(3) 0.0252 1.0000 Uani . .
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'
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'
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Co1 . Zr1 P1 48.902(16) yes
Co1 . Zr1 P2 48.769(15) yes
P1 . Zr1 P2 78.67(2) yes
Co1 . Zr1 P3 48.634(16) yes
P1 . Zr1 P3 82.46(2) yes
P2 . Zr1 P3 82.583(19) yes
Co1 . Zr1 N1 84.31(5) yes
P1 . Zr1 N1 35.78(5) yes
P2 . Zr1 N1 100.24(6) yes
P3 . Zr1 N1 113.32(5) yes
Co1 . Zr1 N2 83.76(5) yes
P1 . Zr1 N2 109.71(6) yes
P2 . Zr1 N2 35.78(5) yes
P3 . Zr1 N2 103.76(5) yes
N1 . Zr1 N2 116.32(8) yes
Co1 . Zr1 N3 83.48(5) yes
P1 . Zr1 N3 103.74(6) yes
P2 . Zr1 N3 114.34(6) yes
P3 . Zr1 N3 35.53(5) yes
N1 . Zr1 N3 119.25(8) yes
Co1 . Zr1 Cl1 178.50(2) yes
P1 . Zr1 Cl1 132.48(2) yes
P2 . Zr1 Cl1 131.16(2) yes
P3 . Zr1 Cl1 130.14(2) yes
N1 . Zr1 Cl1 97.12(5) yes
N2 . Zr1 N3 121.03(8) yes
N2 . Zr1 Cl1 95.96(5) yes
N3 . Zr1 Cl1 95.42(6) yes
Zr1 . Co1 P1 71.802(19) yes
Zr1 . Co1 P2 72.078(19) yes
P1 . Co1 P2 106.35(3) yes
Zr1 . Co1 P3 72.347(19) yes
P1 . Co1 P3 112.99(3) yes
P2 . Co1 P3 113.52(3) yes
Zr1 . Co1 C46 174.17(9) yes
P1 . Co1 C46 103.98(9) yes
P2 . Co1 C46 105.88(9) yes
P3 . Co1 C46 113.33(8) yes
Zr1 . P1 Co1 59.296(18) yes
Zr1 . P1 N1 47.26(7) yes
Co1 . P1 N1 106.00(8) yes
Zr1 . P1 C1 115.20(10) yes
Co1 . P1 C1 110.02(9) yes
N1 . P1 C1 107.17(11) yes
Zr1 . P1 C4 136.27(9) yes
Co1 . P1 C4 117.22(9) yes
N1 . P1 C4 109.31(11) yes
C1 . P1 C4 106.73(13) yes
Zr1 . P2 Co1 59.153(17) yes
Zr1 . P2 N2 47.16(7) yes
Co1 . P2 N2 105.15(7) yes
Zr1 . P2 C16 134.11(9) yes
Co1 . P2 C16 112.45(8) yes
N2 . P2 C16 108.81(11) yes
Zr1 . P2 C19 117.28(8) yes
Co1 . P2 C19 114.44(9) yes
N2 . P2 C19 108.69(10) yes
C16 . P2 C19 107.15(12) yes
Zr1 . P3 Co1 59.019(16) yes
Zr1 . P3 N3 47.89(7) yes
Co1 . P3 N3 105.88(7) yes
Zr1 . P3 C31 116.79(9) yes
Co1 . P3 C31 113.44(9) yes
N3 . P3 C31 108.20(12) yes
Zr1 . P3 C34 135.37(9) yes
Co1 . P3 C34 112.12(10) yes
N3 . P3 C34 110.36(11) yes
C31 . P3 C34 106.81(12) yes
C48 . O2 C49 122.9(4) yes
C52 6_655 O3 C52 129.8(6) yes
P1 . N1 Zr1 96.96(9) yes
P1 . N1 C7 132.31(17) yes
Zr1 . N1 C7 130.24(15) yes
P2 . N2 Zr1 97.06(9) yes
P2 . N2 C22 129.55(16) yes
Zr1 . N2 C22 133.04(15) yes
P3 . N3 Zr1 96.57(9) yes
P3 . N3 C37 129.07(16) yes
Zr1 . N3 C37 133.68(15) yes
P1 . C1 C2 113.64(19) yes
P1 . C1 C3 117.36(18) yes
C2 . C1 C3 109.6(2) yes
P1 . C1 H11 101.9 no
C2 . C1 H11 106.4 no
C3 . C1 H11 106.8 no
C1 . C2 H21 108.1 no
C1 . C2 H22 111.2 no
H21 . C2 H22 108.4 no
C1 . C2 H23 109.9 no
H21 . C2 H23 110.0 no
H22 . C2 H23 109.2 no
C1 . C3 H31 112.1 no
C1 . C3 H32 110.7 no
H31 . C3 H32 110.1 no
C1 . C3 H33 107.9 no
H31 . C3 H33 108.1 no
H32 . C3 H33 107.8 no
P1 . C4 C5 114.93(19) yes
P1 . C4 C6 116.23(19) yes
C5 . C4 C6 107.9(2) yes
P1 . C4 H41 104.2 no
C5 . C4 H41 106.2 no
C6 . C4 H41 106.5 no
C4 . C5 H51 110.7 no
C4 . C5 H52 110.1 no
H51 . C5 H52 108.5 no
C4 . C5 H53 110.0 no
H51 . C5 H53 108.8 no
H52 . C5 H53 108.7 no
C4 . C6 H61 109.7 no
C4 . C6 H62 108.0 no
H61 . C6 H62 110.3 no
C4 . C6 H63 111.3 no
H61 . C6 H63 108.1 no
H62 . C6 H63 109.6 no
N1 . C7 C8 119.4(2) yes
N1 . C7 C12 121.8(2) yes
C8 . C7 C12 118.7(2) yes
C7 . C8 C9 119.8(2) yes
C7 . C8 C13 122.2(2) yes
C9 . C8 C13 118.0(2) yes
C8 . C9 C10 122.3(2) yes
C8 . C9 H91 119.2 no
C10 . C9 H91 118.5 no
C9 . C10 C11 117.1(2) yes
C9 . C10 C14 121.3(2) yes
C11 . C10 C14 121.5(2) yes
C10 . C11 C12 123.0(2) yes
C10 . C11 H111 119.0 no
C12 . C11 H111 118.1 no
C7 . C12 C11 119.1(2) yes
C7 . C12 C15 124.0(2) yes
C11 . C12 C15 116.9(2) yes
C8 . C13 H131 111.2 no
C8 . C13 H132 110.7 no
H131 . C13 H132 108.3 no
C8 . C13 H133 111.4 no
H131 . C13 H133 107.4 no
H132 . C13 H133 107.7 no
C10 . C14 H141 111.5 no
C10 . C14 H142 113.0 no
H141 . C14 H142 106.2 no
C10 . C14 H143 111.8 no
H141 . C14 H143 107.8 no
H142 . C14 H143 106.1 no
C12 . C15 H151 109.8 no
C12 . C15 H152 110.4 no
H151 . C15 H152 110.5 no
C12 . C15 H153 108.8 no
H151 . C15 H153 107.4 no
H152 . C15 H153 109.9 no
P2 . C16 C17 113.46(19) yes
P2 . C16 C18 116.22(17) yes
C17 . C16 C18 108.2(2) yes
P2 . C16 H161 103.9 no
C17 . C16 H161 107.3 no
C18 . C16 H161 107.2 no
C16 . C17 H171 111.4 no
C16 . C17 H172 110.1 no
H171 . C17 H172 107.8 no
C16 . C17 H173 111.2 no
H171 . C17 H173 109.1 no
H172 . C17 H173 107.2 no
C16 . C18 H181 109.3 no
C16 . C18 H182 111.4 no
H181 . C18 H182 109.6 no
C16 . C18 H183 109.3 no
H181 . C18 H183 108.5 no
H182 . C18 H183 108.7 no
P2 . C19 C20 112.26(17) yes
P2 . C19 C21 118.76(19) yes
C20 . C19 C21 109.4(2) yes
P2 . C19 H191 102.2 no
C20 . C19 H191 105.1 no
C21 . C19 H191 108.0 no
C19 . C20 H201 109.9 no
C19 . C20 H202 110.7 no
H201 . C20 H202 107.8 no
C19 . C20 H203 110.8 no
H201 . C20 H203 107.2 no
H202 . C20 H203 110.4 no
C19 . C21 H211 110.1 no
C19 . C21 H212 111.3 no
H211 . C21 H212 109.5 no
C19 . C21 H213 107.9 no
H211 . C21 H213 107.9 no
H212 . C21 H213 110.0 no
N2 . C22 C23 121.1(2) yes
N2 . C22 C27 120.2(2) yes
C23 . C22 C27 118.5(2) yes
C22 . C23 C24 119.4(2) yes
C22 . C23 C28 122.8(2) yes
C24 . C23 C28 117.8(2) yes
C23 . C24 C25 122.5(3) yes
C23 . C24 H241 118.1 no
C25 . C24 H241 119.4 no
C24 . C25 C26 117.5(2) yes
C24 . C25 C29 121.2(3) yes
C26 . C25 C29 121.3(3) yes
C25 . C26 C27 122.6(2) yes
C25 . C26 H261 118.8 no
C27 . C26 H261 118.6 no
C22 . C27 C26 119.2(2) yes
C22 . C27 C30 121.7(2) yes
C26 . C27 C30 119.1(2) yes
C23 . C28 H281 112.2 no
C23 . C28 H282 109.0 no
H281 . C28 H282 109.1 no
C23 . C28 H283 111.6 no
H281 . C28 H283 106.4 no
H282 . C28 H283 108.5 no
C25 . C29 H291 110.5 no
C25 . C29 H292 111.8 no
H291 . C29 H292 108.1 no
C25 . C29 H293 112.2 no
H291 . C29 H293 106.1 no
H292 . C29 H293 107.9 no
C27 . C30 H301 111.8 no
C27 . C30 H302 111.7 no
H301 . C30 H302 107.6 no
C27 . C30 H303 110.2 no
H301 . C30 H303 107.7 no
H302 . C30 H303 107.7 no
P3 . C31 C32 118.4(2) yes
P3 . C31 C33 113.9(2) yes
C32 . C31 C33 109.3(2) yes
P3 . C31 H311 102.0 no
C32 . C31 H311 106.6 no
C33 . C31 H311 105.3 no
C31 . C32 H321 109.7 no
C31 . C32 H322 109.2 no
H321 . C32 H322 109.0 no
C31 . C32 H323 111.2 no
H321 . C32 H323 109.1 no
H322 . C32 H323 108.6 no
C31 . C33 H331 112.2 no
C31 . C33 H332 109.7 no
H331 . C33 H332 108.6 no
C31 . C33 H333 108.5 no
H331 . C33 H333 108.6 no
H332 . C33 H333 109.2 no
P3 . C34 C35 112.09(19) yes
P3 . C34 C36 117.3(2) yes
C35 . C34 C36 108.5(2) yes
P3 . C34 H341 104.5 no
C35 . C34 H341 106.9 no
C36 . C34 H341 106.8 no
C34 . C35 H351 112.4 no
C34 . C35 H352 111.0 no
H351 . C35 H352 107.8 no
C34 . C35 H353 109.8 no
H351 . C35 H353 107.9 no
H352 . C35 H353 107.7 no
C34 . C36 H361 108.2 no
C34 . C36 H362 110.8 no
H361 . C36 H362 108.6 no
C34 . C36 H363 112.4 no
H361 . C36 H363 108.5 no
H362 . C36 H363 108.2 no
N3 . C37 C38 121.2(2) yes
N3 . C37 C42 120.1(2) yes
C38 . C37 C42 118.6(2) yes
C37 . C38 C39 119.2(3) yes
C37 . C38 C43 124.3(2) yes
C39 . C38 C43 116.5(3) yes
C38 . C39 C40 122.4(3) yes
C38 . C39 H391 117.8 no
C40 . C39 H391 119.8 no
C39 . C40 C41 117.6(3) yes
C39 . C40 C44 121.6(3) yes
C41 . C40 C44 120.8(3) yes
C40 . C41 C42 122.2(3) yes
C40 . C41 H411 118.8 no
C42 . C41 H411 119.0 no
C37 . C42 C41 119.8(3) yes
C37 . C42 C45 122.2(2) yes
C41 . C42 C45 118.0(3) yes
C38 . C43 H431 111.2 no
C38 . C43 H432 110.3 no
H431 . C43 H432 108.5 no
C38 . C43 H433 112.5 no
H431 . C43 H433 107.6 no
H432 . C43 H433 106.6 no
C40 . C44 H441 108.5 no
C40 . C44 H442 110.6 no
H441 . C44 H442 109.2 no
C40 . C44 H443 110.0 no
H441 . C44 H443 108.7 no
H442 . C44 H443 109.8 no
C42 . C45 H451 111.2 no
C42 . C45 H452 110.1 no
H451 . C45 H452 107.5 no
C42 . C45 H453 112.3 no
H451 . C45 H453 107.1 no
H452 . C45 H453 108.4 no
O1 . C46 Co1 178.5(2) yes
C48 . C47 H471 110.2 no
C48 . C47 H472 103.9 no
H471 . C47 H472 110.5 no
C48 . C47 H473 110.7 no
H471 . C47 H473 111.5 no
H472 . C47 H473 109.7 no
C47 . C48 O2 119.3(5) yes
C47 . C48 H481 108.0 no
O2 . C48 H481 108.1 no
C47 . C48 H482 106.1 no
O2 . C48 H482 107.6 no
H481 . C48 H482 107.2 no
O2 . C49 C50 120.6(5) yes
O2 . C49 H491 105.3 no
C50 . C49 H491 106.6 no
O2 . C49 H492 107.1 no
C50 . C49 H492 109.3 no
H491 . C49 H492 107.4 no
C49 . C50 H501 109.0 no
C49 . C50 H502 108.6 no
H501 . C50 H502 108.4 no
C49 . C50 H503 111.9 no
H501 . C50 H503 109.8 no
H502 . C50 H503 109.2 no
C52 . C51 H511 107.1 no
C52 . C51 H512 111.1 no
H511 . C51 H512 107.8 no
C52 . C51 H513 111.4 no
H511 . C51 H513 108.5 no
H512 . C51 H513 110.7 no
C51 . C52 O3 123.3(4) yes
C51 . C52 H521 99.3 no
O3 . C52 H521 102.8 no
C51 . C52 H522 114.1 no
O3 . C52 H522 108.8 no
H521 . C52 H522 105.9 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 Co1 . 2.5965(4) yes
Zr1 P1 . 2.8688(7) yes
Zr1 P2 . 2.8776(7) yes
Zr1 P3 . 2.8859(6) yes
Zr1 N1 . 2.122(2) yes
Zr1 N2 . 2.126(2) yes
Zr1 N3 . 2.155(2) yes
Zr1 Cl1 . 2.4460(6) yes
Co1 P1 . 2.2757(7) yes
Co1 P2 . 2.2745(7) yes
Co1 P3 . 2.2729(7) yes
Co1 C46 . 1.780(3) yes
P1 N1 . 1.690(2) yes
P1 C1 . 1.860(3) yes
P1 C4 . 1.858(3) yes
P2 N2 . 1.695(2) yes
P2 C16 . 1.868(3) yes
P2 C19 . 1.857(3) yes
P3 N3 . 1.688(2) yes
P3 C31 . 1.860(3) yes
P3 C34 . 1.870(3) yes
O1 C46 . 1.152(3) yes
O2 C48 . 1.356(5) yes
O2 C49 . 1.344(6) yes
O3 C52 6_655 1.314(5) yes
O3 C52 . 1.314(5) yes
N1 C7 . 1.447(3) yes
N2 C22 . 1.437(3) yes
N3 C37 . 1.448(3) yes
C1 C2 . 1.532(3) yes
C1 C3 . 1.532(4) yes
C1 H11 . 0.962 no
C2 H21 . 0.958 no
C2 H22 . 0.954 no
C2 H23 . 0.964 no
C3 H31 . 0.979 no
C3 H32 . 0.970 no
C3 H33 . 0.966 no
C4 C5 . 1.536(4) yes
C4 C6 . 1.538(4) yes
C4 H41 . 0.973 no
C5 H51 . 0.961 no
C5 H52 . 0.960 no
C5 H53 . 0.962 no
C6 H61 . 0.974 no
C6 H62 . 0.972 no
C6 H63 . 0.960 no
C7 C8 . 1.408(3) yes
C7 C12 . 1.406(3) yes
C8 C9 . 1.388(3) yes
C8 C13 . 1.501(3) yes
C9 C10 . 1.391(4) yes
C9 H91 . 0.932 no
C10 C11 . 1.377(4) yes
C10 C14 . 1.503(3) yes
C11 C12 . 1.397(3) yes
C11 H111 . 0.933 no
C12 C15 . 1.504(3) yes
C13 H131 . 0.956 no
C13 H132 . 0.948 no
C13 H133 . 0.960 no
C14 H141 . 0.961 no
C14 H142 . 0.967 no
C14 H143 . 0.962 no
C15 H151 . 0.955 no
C15 H152 . 0.963 no
C15 H153 . 0.968 no
C16 C17 . 1.537(3) yes
C16 C18 . 1.540(4) yes
C16 H161 . 0.976 no
C17 H171 . 0.958 no
C17 H172 . 0.966 no
C17 H173 . 0.957 no
C18 H181 . 0.960 no
C18 H182 . 0.961 no
C18 H183 . 0.972 no
C19 C20 . 1.537(3) yes
C19 C21 . 1.532(3) yes
C19 H191 . 0.976 no
C20 H201 . 0.963 no
C20 H202 . 0.986 no
C20 H203 . 0.976 no
C21 H211 . 0.971 no
C21 H212 . 0.979 no
C21 H213 . 0.969 no
C22 C23 . 1.407(4) yes
C22 C27 . 1.414(3) yes
C23 C24 . 1.389(3) yes
C23 C28 . 1.508(3) yes
C24 C25 . 1.384(4) yes
C24 H241 . 0.943 no
C25 C26 . 1.379(4) yes
C25 C29 . 1.505(4) yes
C26 C27 . 1.391(3) yes
C26 H261 . 0.938 no
C27 C30 . 1.504(4) yes
C28 H281 . 0.968 no
C28 H282 . 0.958 no
C28 H283 . 0.980 no
C29 H291 . 0.959 no
C29 H292 . 0.937 no
C29 H293 . 0.925 no
C30 H301 . 0.951 no
C30 H302 . 0.939 no
C30 H303 . 0.938 no
C31 C32 . 1.538(4) yes
C31 C33 . 1.531(4) yes
C31 H311 . 0.976 no
C32 H321 . 0.990 no
C32 H322 . 0.963 no
C32 H323 . 0.965 no
C33 H331 . 0.970 no
C33 H332 . 0.951 no
C33 H333 . 0.974 no
C34 C35 . 1.536(4) yes
C34 C36 . 1.533(4) yes
C34 H341 . 0.976 no
C35 H351 . 0.950 no
C35 H352 . 0.973 no
C35 H353 . 0.967 no
C36 H361 . 0.964 no
C36 H362 . 0.966 no
C36 H363 . 0.964 no
C37 C38 . 1.406(4) yes
C37 C42 . 1.404(4) yes
C38 C39 . 1.403(4) yes
C38 C43 . 1.504(4) yes
C39 C40 . 1.384(5) yes
C39 H391 . 0.937 no
C40 C41 . 1.378(4) yes
C40 C44 . 1.518(4) yes
C41 C42 . 1.398(4) yes
C41 H411 . 0.931 no
C42 C45 . 1.501(4) yes
C43 H431 . 0.975 no
C43 H432 . 0.952 no
C43 H433 . 0.970 no
C44 H441 . 0.958 no
C44 H442 . 0.941 no
C44 H443 . 0.949 no
C45 H451 . 0.949 no
C45 H452 . 0.969 no
C45 H453 . 0.956 no
C47 C48 . 1.386(7) yes
C47 H471 . 0.961 no
C47 H472 . 0.967 no
C47 H473 . 0.958 no
C48 H481 . 0.952 no
C48 H482 . 0.967 no
C49 C50 . 1.401(7) yes
C49 H491 . 0.971 no
C49 H492 . 0.953 no
C50 H501 . 0.939 no
C50 H502 . 0.955 no
C50 H503 . 0.954 no
C51 C52 . 1.401(7) yes
C51 H511 . 0.948 no
C51 H512 . 0.947 no
C51 H513 . 0.963 no
C52 H521 . 0.935 no
C52 H522 . 0.932 no
