#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/16/4101640.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_4101640
loop_
_publ_author_name
'Greenwood, Bennett P.'
'Rowe, Gerard T.'
'Chen, Chun-Hsing'
'Foxman, Bruce M.'
'Thomas, Christine M.'
_publ_section_title
;
 Metal-metal multiple bonds in early/late heterobimetallics support
 unusual trigonal monopyramidal geometries at both Zr and Co.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              44
_journal_page_last               45
_journal_paper_doi               10.1021/ja909310t
_journal_volume                  132
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C53 H93 Co1 N5 O2 P3 Zr1'
_chemical_formula_sum            'C53 H93 Co N5 O2 P3 Zr'
_chemical_formula_weight         1075.43
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-07-15
_audit_creation_method           CRYSTALS_ver_12.87
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.3571(5)
_cell_length_b                   23.4069(5)
_cell_length_c                   21.3354(4)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    120
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     11165.0(4)
_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       '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  0.062
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            198430
_diffrn_reflns_theta_full        30.085
_diffrn_reflns_theta_max         30.085
_diffrn_reflns_theta_min         1.291
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.138
_refine_diff_density_max         1.28
_refine_diff_density_min         -1.17
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.313(16)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9614
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1172
_refine_ls_number_reflns         32296
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.0166749
_refine_ls_shift/su_mean         1.4754776
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 4.50 6.77 3.20 0.761 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1114
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.1114
_reflns_limit_h_max              31
_reflns_limit_h_min              0
_reflns_limit_k_max              33
_reflns_limit_k_min              -32
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                21902
_reflns_number_total             32296
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.60
_oxford_diffrn_Wilson_scale      932.57
_oxford_refine_ls_r_factor_ref   0.0726
_oxford_refine_ls_scale          0.0342937(16)
_oxford_reflns_number_all        32296
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'CMT_15_0ma in Pnma'
_cod_data_source_file            ja909310t_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P n 21 a '
_cod_original_formula_sum        'C53 H93 Co1 N5 O2 P3 Zr1'
_cod_database_code               4101640
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,z+1/2
-x,y+1/2,-z
x+1/2,y,-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
Zr1 Zr 0.99335(2) 0.92811(4) 0.515614(17) 0.0165 1.0000 Uani . . . . . . .
Zr2 Zr 0.50643(2) 0.57531(3) 0.511873(17) 0.0158 1.0000 Uani . . . . . . .
Co1 Co 1.02839(3) 0.84444(4) 0.56609(3) 0.0196 1.0000 Uani . . . . . . .
Co2 Co 0.46931(3) 0.65994(4) 0.55790(3) 0.0197 1.0000 Uani . . . . . . .
P1 P 0.96466(7) 0.81347(6) 0.49457(5) 0.0204 1.0000 Uani . . . . . . .
P2 P 0.98711(6) 0.89559(6) 0.64197(5) 0.0174 1.0000 Uani . . . . . . .
P3 P 1.10927(7) 0.88425(7) 0.52329(6) 0.0230 1.0000 Uani . . . . . . .
P11 P 0.53419(7) 0.68927(6) 0.48531(5) 0.0221 1.0000 Uani . . . . . . .
P12 P 0.51241(6) 0.61234(6) 0.63647(5) 0.0202 1.0000 Uani . . . . . . .
P13 P 0.38983(6) 0.61702(7) 0.51680(5) 0.0200 1.0000 Uani . . . . . . .
O1 O 0.94499(18) 1.01359(17) 0.47211(16) 0.0235 1.0000 Uani . . . . . . .
O3 O 0.73543(14) 0.73327(17) 0.71318(16) 0.0426 1.0000 Uani . . . . . . .
O11 O 0.5558(2) 0.48972(18) 0.47088(17) 0.0271 1.0000 Uani . . . . . . .
O13 O 0.7821(4) 0.7411(2) 0.2689(2) 0.1049 1.0000 Uani . . . . . . .
N1 N 0.93078(19) 0.8739(2) 0.46843(17) 0.0197 1.0000 Uani . . . . . . .
N2 N 0.9691(2) 0.95898(19) 0.60657(16) 0.0203 1.0000 Uani . . . . . . .
N3 N 1.08255(19) 0.9386(2) 0.47769(17) 0.0221 1.0000 Uani . . . . . . .
N4 N 1.0544(2) 0.7802(2) 0.60694(19) 0.0285 1.0000 Uani . . . . . . .
N5 N 1.0690(3) 0.7408(3) 0.6324(2) 0.0415 1.0000 Uani . . . . . . .
N11 N 0.5700(2) 0.6289(2) 0.46213(18) 0.0224 1.0000 Uani . . . . . . .
N12 N 0.5315(2) 0.54884(19) 0.60448(16) 0.0183 1.0000 Uani . . . . . . .
N13 N 0.4174(2) 0.5601(2) 0.47540(18) 0.0207 1.0000 Uani . . . . . . .
N14 N 0.4386(2) 0.7236(2) 0.5967(2) 0.0289 1.0000 Uani . . . . . . .
N15 N 0.4189(3) 0.7617(2) 0.6220(3) 0.0458 1.0000 Uani . . . . . . .
C1 C 0.8835(3) 0.8868(2) 0.42653(19) 0.0211 1.0000 Uani . . . . . . .
C2 C 0.8960(2) 0.9119(2) 0.36762(19) 0.0223 1.0000 Uani . . . . . . .
C3 C 0.8503(3) 0.9305(3) 0.3291(2) 0.0347 1.0000 Uani . . . . . . .
C4 C 0.7898(2) 0.9252(3) 0.3468(2) 0.0333 1.0000 Uani . . . . . . .
C5 C 0.7778(2) 0.9012(2) 0.4040(2) 0.0309 1.0000 Uani . . . . . . .
C6 C 0.8228(2) 0.8819(2) 0.4449(2) 0.0238 1.0000 Uani . . . . . . .
C7 C 0.9589(2) 0.9209(3) 0.3464(2) 0.0273 1.0000 Uani . . . . . . .
C8 C 0.7409(3) 0.9487(3) 0.3047(3) 0.0496 1.0000 Uani . . . . . . .
C9 C 0.8032(2) 0.8608(2) 0.5077(2) 0.0298 1.0000 Uani . . . . . . .
C10 C 0.9064(3) 0.7600(3) 0.5190(2) 0.0274 1.0000 Uani . . . . . . .
C11 C 0.8660(3) 0.7381(3) 0.4673(3) 0.0310 1.0000 Uani . . . . . . .
C12 C 0.9316(3) 0.7092(3) 0.5551(3) 0.0358 1.0000 Uani . . . . . . .
C13 C 1.0013(3) 0.7798(3) 0.4245(2) 0.0278 1.0000 Uani . . . . . . .
C14 C 0.9642(3) 0.7707(3) 0.3646(2) 0.0351 1.0000 Uani . . . . . . .
C15 C 1.0368(3) 0.7272(3) 0.4413(3) 0.0417 1.0000 Uani . . . . . . .
C16 C 0.9422(2) 1.0106(2) 0.6280(2) 0.0212 1.0000 Uani . . . . . . .
C17 C 0.9766(3) 1.0558(2) 0.65117(19) 0.0234 1.0000 Uani . . . . . . .
C18 C 0.9487(3) 1.1069(2) 0.6701(2) 0.0278 1.0000 Uani . . . . . . .
C19 C 0.8882(3) 1.1142(2) 0.6663(2) 0.0348 1.0000 Uani . . . . . . .
C20 C 0.8548(3) 1.0700(2) 0.6407(2) 0.0312 1.0000 Uani . . . . . . .
C21 C 0.8799(3) 1.0184(2) 0.6218(2) 0.0260 1.0000 Uani . . . . . . .
C22 C 1.0435(3) 1.0526(3) 0.6570(2) 0.0348 1.0000 Uani . . . . . . .
C23 C 0.8591(3) 1.1677(3) 0.6897(3) 0.0494 1.0000 Uani . . . . . . .
C24 C 0.8398(3) 0.9736(3) 0.5941(3) 0.0340 1.0000 Uani . . . . . . .
C25 C 1.0356(3) 0.9117(2) 0.71145(19) 0.0224 1.0000 Uani . . . . . . .
C26 C 1.0105(3) 0.9527(3) 0.7607(2) 0.0301 1.0000 Uani . . . . . . .
C27 C 1.0590(3) 0.8579(3) 0.7448(2) 0.0337 1.0000 Uani . . . . . . .
C28 C 0.9165(2) 0.8646(2) 0.6757(2) 0.0214 1.0000 Uani . . . . . . .
C29 C 0.8833(3) 0.8982(3) 0.7250(2) 0.0275 1.0000 Uani . . . . . . .
C30 C 0.9259(3) 0.8026(3) 0.6968(3) 0.0392 1.0000 Uani . . . . . . .
C31 C 1.1136(2) 0.9753(3) 0.4352(2) 0.0290 1.0000 Uani . . . . . . .
C32 C 1.1227(2) 0.9569(2) 0.3718(2) 0.0300 1.0000 Uani . . . . . . .
C33 C 1.15265(19) 0.9936(2) 0.3308(2) 0.0351 1.0000 Uani . . . . . . .
C34 C 1.1739(2) 1.0456(3) 0.3490(2) 0.0361 1.0000 Uani . . . . . . .
C35 C 1.16297(19) 1.0639(2) 0.4103(2) 0.0337 1.0000 Uani . . . . . . .
C36 C 1.1335(2) 1.0286(2) 0.4532(2) 0.0294 1.0000 Uani . . . . . . .
C37 C 1.1028(2) 0.9008(3) 0.3454(2) 0.0384 1.0000 Uani . . . . . . .
C38 C 1.2085(2) 1.0837(3) 0.3034(3) 0.0498 1.0000 Uani . . . . . . .
C39 C 1.1226(3) 1.0519(3) 0.5182(2) 0.0342 1.0000 Uani . . . . . . .
C40 C 1.1548(3) 0.8348(3) 0.4736(2) 0.0369 1.0000 Uani . . . . . . .
C41 C 1.1737(3) 0.7805(3) 0.5105(3) 0.0432 1.0000 Uani . . . . . . .
C42 C 1.2099(3) 0.8583(4) 0.4386(3) 0.0480 1.0000 Uani . . . . . . .
C43 C 1.1633(3) 0.9185(3) 0.5787(2) 0.0280 1.0000 Uani . . . . . . .
C44 C 1.1802(3) 0.8790(3) 0.6336(3) 0.0379 1.0000 Uani . . . . . . .
C45 C 1.2197(3) 0.9464(3) 0.5521(3) 0.0350 1.0000 Uani . . . . . . .
C46 C 0.8838(3) 1.0292(2) 0.4583(2) 0.0293 1.0000 Uani . . . . . . .
C47 C 0.8899(3) 1.0714(3) 0.4049(2) 0.0329 1.0000 Uani . . . . . . .
C48 C 0.9436(3) 1.1065(2) 0.4265(3) 0.0353 1.0000 Uani . . . . . . .
C49 C 0.9788(3) 1.0639(3) 0.4655(4) 0.0423 1.0000 Uani . . . . . . .
C50 C 0.7575(4) 0.7491(5) 0.7735(2) 0.0560 1.0000 Uani . . . . . . .
C51 C 0.7109(3) 0.7321(3) 0.8197(3) 0.0559 1.0000 Uani . . . . . . .
C52 C 0.7766(2) 0.7422(2) 0.6638(3) 0.0458 1.0000 Uani . . . . . . .
C53 C 0.7464(3) 0.7275(3) 0.6044(3) 0.0600 1.0000 Uani . . . . . . .
C101 C 0.6146(2) 0.6140(2) 0.4158(2) 0.0240 1.0000 Uani . . . . . . .
C102 C 0.6766(2) 0.6175(3) 0.4288(2) 0.0275 1.0000 Uani . . . . . . .
C103 C 0.7162(2) 0.5951(2) 0.3842(3) 0.0344 1.0000 Uani . . . . . . .
C104 C 0.6993(2) 0.5690(3) 0.3303(2) 0.0347 1.0000 Uani . . . . . . .
C105 C 0.6397(3) 0.5668(3) 0.3187(2) 0.0342 1.0000 Uani . . . . . . .
C106 C 0.5959(3) 0.5884(3) 0.3599(2) 0.0279 1.0000 Uani . . . . . . .
C107 C 0.7014(3) 0.6423(3) 0.4868(3) 0.0386 1.0000 Uani . . . . . . .
C108 C 0.7443(3) 0.5435(3) 0.2848(3) 0.0551 1.0000 Uani . . . . . . .
C109 C 0.5309(3) 0.5811(3) 0.3445(2) 0.0300 1.0000 Uani . . . . . . .
C110 C 0.5914(3) 0.7420(3) 0.5113(2) 0.0285 1.0000 Uani . . . . . . .
C111 C 0.5632(3) 0.7935(3) 0.5462(3) 0.0380 1.0000 Uani . . . . . . .
C112 C 0.6357(3) 0.7635(3) 0.4617(3) 0.0378 1.0000 Uani . . . . . . .
C113 C 0.5003(3) 0.7208(2) 0.4136(2) 0.0279 1.0000 Uani . . . . . . .
C114 C 0.4649(4) 0.7756(3) 0.4275(3) 0.0482 1.0000 Uani . . . . . . .
C115 C 0.5378(3) 0.7288(3) 0.3541(3) 0.0411 1.0000 Uani . . . . . . .
C116 C 0.5629(3) 0.4996(2) 0.6273(2) 0.0215 1.0000 Uani . . . . . . .
C117 C 0.6259(2) 0.4951(2) 0.6173(2) 0.0250 1.0000 Uani . . . . . . .
C118 C 0.6562(3) 0.4462(3) 0.6369(2) 0.0350 1.0000 Uani . . . . . . .
C119 C 0.6274(3) 0.4011(2) 0.6648(2) 0.0359 1.0000 Uani . . . . . . .
C120 C 0.5671(3) 0.4055(2) 0.6732(2) 0.0390 1.0000 Uani . . . . . . .
C121 C 0.5334(3) 0.4532(2) 0.6555(2) 0.0288 1.0000 Uani . . . . . . .
C122 C 0.6608(2) 0.5407(3) 0.5856(3) 0.0299 1.0000 Uani . . . . . . .
C123 C 0.6621(3) 0.3480(3) 0.6854(3) 0.0542 1.0000 Uani . . . . . . .
C124 C 0.4660(3) 0.4525(3) 0.6666(2) 0.0340 1.0000 Uani . . . . . . .
C125 C 0.4651(3) 0.5979(2) 0.7071(2) 0.0265 1.0000 Uani . . . . . . .
C126 C 0.4922(3) 0.5598(3) 0.7588(2) 0.0319 1.0000 Uani . . . . . . .
C127 C 0.4412(3) 0.6528(3) 0.7379(3) 0.0391 1.0000 Uani . . . . . . .
C128 C 0.5824(2) 0.6460(2) 0.6664(2) 0.0259 1.0000 Uani . . . . . . .
C129 C 0.6185(3) 0.6150(3) 0.7178(3) 0.0346 1.0000 Uani . . . . . . .
C130 C 0.5736(3) 0.7082(3) 0.6869(3) 0.0347 1.0000 Uani . . . . . . .
C131 C 0.3857(2) 0.5172(3) 0.4409(2) 0.0222 1.0000 Uani . . . . . . .
C132 C 0.37086(19) 0.5236(2) 0.3769(2) 0.0259 1.0000 Uani . . . . . . .
C133 C 0.3415(2) 0.4793(2) 0.3451(2) 0.0286 1.0000 Uani . . . . . . .
C134 C 0.32599(16) 0.4286(2) 0.3725(2) 0.0274 1.0000 Uani . . . . . . .
C135 C 0.34203(17) 0.42061(19) 0.4355(2) 0.0268 1.0000 Uani . . . . . . .
C136 C 0.3718(2) 0.4639(2) 0.4688(2) 0.0216 1.0000 Uani . . . . . . .
C137 C 0.3858(2) 0.5761(2) 0.3409(2) 0.0332 1.0000 Uani . . . . . . .
C138 C 0.2931(2) 0.3822(2) 0.3370(2) 0.0402 1.0000 Uani . . . . . . .
C139 C 0.3869(2) 0.4512(2) 0.5354(2) 0.0269 1.0000 Uani . . . . . . .
C140 C 0.3437(2) 0.6630(3) 0.4624(2) 0.0278 1.0000 Uani . . . . . . .
C141 C 0.2884(3) 0.6376(3) 0.4313(3) 0.0361 1.0000 Uani . . . . . . .
C142 C 0.3279(3) 0.7196(3) 0.4919(3) 0.0399 1.0000 Uani . . . . . . .
C143 C 0.3356(3) 0.5865(3) 0.5754(2) 0.0264 1.0000 Uani . . . . . . .
C144 C 0.3164(3) 0.6304(3) 0.6234(3) 0.0398 1.0000 Uani . . . . . . .
C145 C 0.2799(3) 0.5546(3) 0.5501(3) 0.0325 1.0000 Uani . . . . . . .
C146 C 0.5201(4) 0.4374(3) 0.4635(5) 0.0613 1.0000 Uani . . . . . . .
C147 C 0.5588(3) 0.3956(3) 0.4266(3) 0.0370 1.0000 Uani . . . . . . .
C148 C 0.6122(2) 0.4312(3) 0.4050(2) 0.0282 1.0000 Uani . . . . . . .
C149 C 0.6183(2) 0.4743(3) 0.4567(2) 0.0252 1.0000 Uani . . . . . . .
C150 C 0.7391(8) 0.7443(7) 0.3110(4) 0.1457 1.0000 Uani . . . . . . .
C151 C 0.6998(4) 0.7884(4) 0.2914(6) 0.0937 1.0000 Uani . . . . . . .
C152 C 0.8313(4) 0.6948(4) 0.2816(4) 0.0773 1.0000 Uani . . . . . . .
C153 C 0.8816(5) 0.7019(3) 0.2421(4) 0.0928 1.0000 Uani . . . . . . .
H31 H 0.8600 0.9466 0.2914 0.0422 1.0000 Uiso R . . . . . .
H51 H 0.7384 0.8980 0.4170 0.0402 1.0000 Uiso R . . . . . .
H71 H 0.9596 0.9339 0.3051 0.0433 1.0000 Uiso R . . . . . .
H72 H 0.9799 0.9478 0.3718 0.0434 1.0000 Uiso R . . . . . .
H73 H 0.9800 0.8856 0.3474 0.0429 1.0000 Uiso R . . . . . .
H81 H 0.7358 0.9889 0.3110 0.0739 1.0000 Uiso R . . . . . .
H82 H 0.7035 0.9300 0.3145 0.0746 1.0000 Uiso R . . . . . .
H83 H 0.7501 0.9416 0.2617 0.0741 1.0000 Uiso R . . . . . .
H91 H 0.7889 0.8223 0.5055 0.0487 1.0000 Uiso R . . . . . .
H92 H 0.8362 0.8628 0.5368 0.0486 1.0000 Uiso R . . . . . .
H93 H 0.7712 0.8844 0.5222 0.0483 1.0000 Uiso R . . . . . .
H101 H 0.8809 0.7803 0.5475 0.0320 1.0000 Uiso R . . . . . .
H111 H 0.8865 0.7097 0.4427 0.0448 1.0000 Uiso R . . . . . .
H112 H 0.8545 0.7690 0.4405 0.0444 1.0000 Uiso R . . . . . .
H113 H 0.8304 0.7215 0.4840 0.0444 1.0000 Uiso R . . . . . .
H121 H 0.9000 0.6893 0.5759 0.0581 1.0000 Uiso R . . . . . .
H122 H 0.9609 0.7211 0.5857 0.0575 1.0000 Uiso R . . . . . .
H123 H 0.9504 0.6834 0.5265 0.0579 1.0000 Uiso R . . . . . .
H131 H 1.0306 0.8087 0.4131 0.0346 1.0000 Uiso R . . . . . .
H141 H 0.9898 0.7698 0.3287 0.0506 1.0000 Uiso R . . . . . .
H142 H 0.9438 0.7348 0.3668 0.0507 1.0000 Uiso R . . . . . .
H143 H 0.9336 0.7995 0.3583 0.0502 1.0000 Uiso R . . . . . .
H151 H 1.0680 0.7201 0.4113 0.0646 1.0000 Uiso R . . . . . .
H152 H 1.0546 0.7304 0.4816 0.0646 1.0000 Uiso R . . . . . .
H153 H 1.0100 0.6951 0.4428 0.0648 1.0000 Uiso R . . . . . .
H181 H 0.9720 1.1361 0.6862 0.0350 1.0000 Uiso R . . . . . .
H201 H 0.8141 1.0745 0.6365 0.0378 1.0000 Uiso R . . . . . .
H221 H 1.0608 1.0848 0.6368 0.0489 1.0000 Uiso R . . . . . .
H222 H 1.0553 1.0523 0.6997 0.0491 1.0000 Uiso R . . . . . .
H223 H 1.0583 1.0189 0.6382 0.0489 1.0000 Uiso R . . . . . .
H231 H 0.8370 1.1590 0.7269 0.0769 1.0000 Uiso R . . . . . .
H232 H 0.8326 1.1829 0.6592 0.0768 1.0000 Uiso R . . . . . .
H233 H 0.8898 1.1947 0.6993 0.0770 1.0000 Uiso R . . . . . .
H241 H 0.8026 0.9901 0.5814 0.0502 1.0000 Uiso R . . . . . .
H242 H 0.8312 0.9449 0.6255 0.0504 1.0000 Uiso R . . . . . .
H243 H 0.8582 0.9555 0.5590 0.0492 1.0000 Uiso R . . . . . .
H251 H 1.0697 0.9305 0.6926 0.0293 1.0000 Uiso R . . . . . .
H261 H 0.9862 0.9812 0.7408 0.0457 1.0000 Uiso R . . . . . .
H262 H 0.9867 0.9325 0.7902 0.0457 1.0000 Uiso R . . . . . .
H263 H 1.0437 0.9699 0.7818 0.0460 1.0000 Uiso R . . . . . .
H271 H 1.0720 0.8299 0.7149 0.0498 1.0000 Uiso R . . . . . .
H272 H 1.0924 0.8679 0.7709 0.0502 1.0000 Uiso R . . . . . .
H273 H 1.0286 0.8414 0.7711 0.0498 1.0000 Uiso R . . . . . .
H281 H 0.8904 0.8626 0.6402 0.0266 1.0000 Uiso R . . . . . .
H291 H 0.8426 0.8864 0.7266 0.0430 1.0000 Uiso R . . . . . .
H292 H 0.8998 0.8921 0.7656 0.0425 1.0000 Uiso R . . . . . .
H293 H 0.8840 0.9384 0.7170 0.0424 1.0000 Uiso R . . . . . .
H301 H 0.9481 0.8014 0.7350 0.0589 1.0000 Uiso R . . . . . .
H302 H 0.8879 0.7853 0.7033 0.0589 1.0000 Uiso R . . . . . .
H303 H 0.9478 0.7808 0.6657 0.0583 1.0000 Uiso R . . . . . .
H331 H 1.1576 0.9819 0.2892 0.0451 1.0000 Uiso R . . . . . .
H351 H 1.1746 1.0995 0.4235 0.0429 1.0000 Uiso R . . . . . .
H371 H 1.0824 0.9079 0.3066 0.0587 1.0000 Uiso R . . . . . .
H372 H 1.1365 0.8772 0.3377 0.0584 1.0000 Uiso R . . . . . .
H373 H 1.0752 0.8814 0.3728 0.0586 1.0000 Uiso R . . . . . .
H381 H 1.2119 1.1222 0.3206 0.0770 1.0000 Uiso R . . . . . .
H382 H 1.1874 1.0864 0.2638 0.0783 1.0000 Uiso R . . . . . .
H383 H 1.2481 1.0685 0.2959 0.0781 1.0000 Uiso R . . . . . .
H391 H 1.0891 1.0339 0.5359 0.0551 1.0000 Uiso R . . . . . .
H392 H 1.1559 1.0454 0.5448 0.0555 1.0000 Uiso R . . . . . .
H393 H 1.1145 1.0916 0.5165 0.0553 1.0000 Uiso R . . . . . .
H401 H 1.1264 0.8219 0.4416 0.0438 1.0000 Uiso R . . . . . .
H411 H 1.1411 0.7659 0.5349 0.0663 1.0000 Uiso R . . . . . .
H412 H 1.1861 0.7507 0.4823 0.0669 1.0000 Uiso R . . . . . .
H413 H 1.2067 0.7894 0.5381 0.0666 1.0000 Uiso R . . . . . .
H421 H 1.2189 0.8327 0.4046 0.0709 1.0000 Uiso R . . . . . .
H422 H 1.2023 0.8957 0.4216 0.0705 1.0000 Uiso R . . . . . .
H423 H 1.2439 0.8606 0.4659 0.0708 1.0000 Uiso R . . . . . .
H431 H 1.1404 0.9505 0.5965 0.0361 1.0000 Uiso R . . . . . .
H441 H 1.1456 0.8580 0.6480 0.0593 1.0000 Uiso R . . . . . .
H442 H 1.2096 0.8526 0.6190 0.0596 1.0000 Uiso R . . . . . .
H443 H 1.1968 0.9019 0.6667 0.0597 1.0000 Uiso R . . . . . .
H451 H 1.2104 0.9676 0.5146 0.0542 1.0000 Uiso R . . . . . .
H452 H 1.2361 0.9722 0.5830 0.0550 1.0000 Uiso R . . . . . .
H453 H 1.2488 0.9172 0.5429 0.0547 1.0000 Uiso R . . . . . .
H461 H 0.8668 1.0475 0.4951 0.0349 1.0000 Uiso R . . . . . .
H462 H 0.8603 0.9968 0.4468 0.0348 1.0000 Uiso R . . . . . .
H471 H 0.8971 1.0512 0.3663 0.0350 1.0000 Uiso R . . . . . .
H472 H 0.8539 1.0949 0.4019 0.0352 1.0000 Uiso R . . . . . .
H481 H 0.9294 1.1380 0.4520 0.0469 1.0000 Uiso R . . . . . .
H482 H 0.9675 1.1213 0.3916 0.0476 1.0000 Uiso R . . . . . .
H491 H 0.9907 1.0783 0.5066 0.0568 1.0000 Uiso R . . . . . .
H492 H 1.0140 1.0541 0.4417 0.0562 1.0000 Uiso R . . . . . .
H501 H 0.7647 0.7898 0.7756 0.0673 1.0000 Uiso R . . . . . .
H502 H 0.7956 0.7294 0.7823 0.0673 1.0000 Uiso R . . . . . .
H511 H 0.7264 0.7401 0.8617 0.0880 1.0000 Uiso R . . . . . .
H512 H 0.7032 0.6914 0.8146 0.0878 1.0000 Uiso R . . . . . .
H513 H 0.6756 0.7545 0.8114 0.0880 1.0000 Uiso R . . . . . .
H521 H 0.8117 0.7172 0.6690 0.0572 1.0000 Uiso R . . . . . .
H522 H 0.7894 0.7828 0.6642 0.0567 1.0000 Uiso R . . . . . .
H531 H 0.7750 0.7286 0.5698 0.0920 1.0000 Uiso R . . . . . .
H532 H 0.7300 0.6888 0.6069 0.0918 1.0000 Uiso R . . . . . .
H533 H 0.7145 0.7552 0.5961 0.0919 1.0000 Uiso R . . . . . .
H1031 H 0.7564 0.5970 0.3931 0.0425 1.0000 Uiso R . . . . . .
H1051 H 0.6267 0.5488 0.2810 0.0434 1.0000 Uiso R . . . . . .
H1071 H 0.6703 0.6502 0.5167 0.0614 1.0000 Uiso R . . . . . .
H1072 H 0.7224 0.6774 0.4789 0.0622 1.0000 Uiso R . . . . . .
H1073 H 0.7288 0.6166 0.5069 0.0619 1.0000 Uiso R . . . . . .
H1081 H 0.7833 0.5508 0.3013 0.0890 1.0000 Uiso R . . . . . .
H1082 H 0.7377 0.5031 0.2811 0.0893 1.0000 Uiso R . . . . . .
H1083 H 0.7405 0.5622 0.2446 0.0892 1.0000 Uiso R . . . . . .
H1091 H 0.5092 0.6154 0.3533 0.0448 1.0000 Uiso R . . . . . .
H1092 H 0.5144 0.5497 0.3697 0.0451 1.0000 Uiso R . . . . . .
H1093 H 0.5260 0.5716 0.3011 0.0456 1.0000 Uiso R . . . . . .
H1101 H 0.6146 0.7212 0.5432 0.0354 1.0000 Uiso R . . . . . .
H1111 H 0.5459 0.8208 0.5170 0.0542 1.0000 Uiso R . . . . . .
H1112 H 0.5316 0.7820 0.5745 0.0540 1.0000 Uiso R . . . . . .
H1113 H 0.5921 0.8139 0.5703 0.0538 1.0000 Uiso R . . . . . .
H1121 H 0.6689 0.7805 0.4822 0.0589 1.0000 Uiso R . . . . . .
H1122 H 0.6176 0.7911 0.4340 0.0590 1.0000 Uiso R . . . . . .
H1123 H 0.6511 0.7330 0.4368 0.0582 1.0000 Uiso R . . . . . .
H1131 H 0.4709 0.6931 0.4035 0.0348 1.0000 Uiso R . . . . . .
H1141 H 0.4429 0.7728 0.4662 0.0721 1.0000 Uiso R . . . . . .
H1142 H 0.4368 0.7824 0.3944 0.0717 1.0000 Uiso R . . . . . .
H1143 H 0.4926 0.8069 0.4303 0.0718 1.0000 Uiso R . . . . . .
H1151 H 0.5651 0.6974 0.3488 0.0606 1.0000 Uiso R . . . . . .
H1152 H 0.5598 0.7639 0.3570 0.0606 1.0000 Uiso R . . . . . .
H1153 H 0.5117 0.7307 0.3189 0.0609 1.0000 Uiso R . . . . . .
H1181 H 0.6974 0.4436 0.6309 0.0438 1.0000 Uiso R . . . . . .
H1201 H 0.5467 0.3757 0.6913 0.0515 1.0000 Uiso R . . . . . .
H1221 H 0.6938 0.5241 0.5643 0.0472 1.0000 Uiso R . . . . . .
H1222 H 0.6755 0.5675 0.6160 0.0470 1.0000 Uiso R . . . . . .
H1223 H 0.6357 0.5596 0.5565 0.0465 1.0000 Uiso R . . . . . .
H1231 H 0.6573 0.3175 0.6559 0.0863 1.0000 Uiso R . . . . . .
H1232 H 0.7041 0.3562 0.6897 0.0869 1.0000 Uiso R . . . . . .
H1233 H 0.6477 0.3346 0.7249 0.0871 1.0000 Uiso R . . . . . .
H1241 H 0.4475 0.4204 0.6462 0.0537 1.0000 Uiso R . . . . . .
H1242 H 0.4569 0.4502 0.7105 0.0543 1.0000 Uiso R . . . . . .
H1243 H 0.4478 0.4869 0.6514 0.0534 1.0000 Uiso R . . . . . .
H1251 H 0.4309 0.5788 0.6899 0.0322 1.0000 Uiso R . . . . . .
H1261 H 0.4608 0.5441 0.7841 0.0478 1.0000 Uiso R . . . . . .
H1262 H 0.5181 0.5826 0.7835 0.0479 1.0000 Uiso R . . . . . .
H1263 H 0.5148 0.5295 0.7401 0.0472 1.0000 Uiso R . . . . . .
H1271 H 0.4220 0.6771 0.7078 0.0569 1.0000 Uiso R . . . . . .
H1272 H 0.4737 0.6727 0.7586 0.0566 1.0000 Uiso R . . . . . .
H1273 H 0.4125 0.6420 0.7692 0.0573 1.0000 Uiso R . . . . . .
H1281 H 0.6079 0.6477 0.6289 0.0307 1.0000 Uiso R . . . . . .
H1291 H 0.6585 0.6297 0.7191 0.0515 1.0000 Uiso R . . . . . .
H1292 H 0.6214 0.5749 0.7087 0.0515 1.0000 Uiso R . . . . . .
H1293 H 0.6006 0.6203 0.7590 0.0512 1.0000 Uiso R . . . . . .
H1301 H 0.6116 0.7264 0.6864 0.0521 1.0000 Uiso R . . . . . .
H1302 H 0.5574 0.7082 0.7293 0.0530 1.0000 Uiso R . . . . . .
H1303 H 0.5466 0.7271 0.6588 0.0523 1.0000 Uiso R . . . . . .
H1331 H 0.3315 0.4846 0.3033 0.0352 1.0000 Uiso R . . . . . .
H1351 H 0.3332 0.3855 0.4557 0.0343 1.0000 Uiso R . . . . . .
H1371 H 0.3498 0.5964 0.3272 0.0533 1.0000 Uiso R . . . . . .
H1372 H 0.4087 0.5668 0.3048 0.0532 1.0000 Uiso R . . . . . .
H1373 H 0.4079 0.6032 0.3642 0.0531 1.0000 Uiso R . . . . . .
H1381 H 0.2553 0.3744 0.3574 0.0613 1.0000 Uiso R . . . . . .
H1382 H 0.3168 0.3474 0.3339 0.0608 1.0000 Uiso R . . . . . .
H1383 H 0.2852 0.3975 0.2958 0.0611 1.0000 Uiso R . . . . . .
H1391 H 0.3924 0.4109 0.5413 0.0446 1.0000 Uiso R . . . . . .
H1392 H 0.3553 0.4636 0.5621 0.0446 1.0000 Uiso R . . . . . .
H1393 H 0.4229 0.4699 0.5471 0.0451 1.0000 Uiso R . . . . . .
H1401 H 0.3715 0.6734 0.4287 0.0366 1.0000 Uiso R . . . . . .
H1411 H 0.2950 0.5977 0.4194 0.0544 1.0000 Uiso R . . . . . .
H1412 H 0.2789 0.6595 0.3947 0.0550 1.0000 Uiso R . . . . . .
H1413 H 0.2547 0.6396 0.4592 0.0543 1.0000 Uiso R . . . . . .
H1421 H 0.3149 0.7451 0.4597 0.0603 1.0000 Uiso R . . . . . .
H1422 H 0.3618 0.7361 0.5133 0.0595 1.0000 Uiso R . . . . . .
H1423 H 0.2961 0.7142 0.5211 0.0597 1.0000 Uiso R . . . . . .
H1431 H 0.3591 0.5580 0.5980 0.0314 1.0000 Uiso R . . . . . .
H1441 H 0.2890 0.6561 0.6048 0.0627 1.0000 Uiso R . . . . . .
H1442 H 0.3496 0.6512 0.6387 0.0623 1.0000 Uiso R . . . . . .
H1443 H 0.2969 0.6124 0.6579 0.0630 1.0000 Uiso R . . . . . .
H1451 H 0.2894 0.5308 0.5147 0.0508 1.0000 Uiso R . . . . . .
H1452 H 0.2637 0.5300 0.5827 0.0506 1.0000 Uiso R . . . . . .
H1453 H 0.2493 0.5815 0.5379 0.0507 1.0000 Uiso R . . . . . .
H1461 H 0.5086 0.4215 0.5033 0.0707 1.0000 Uiso R . . . . . .
H1462 H 0.4857 0.4463 0.4379 0.0704 1.0000 Uiso R . . . . . .
H1471 H 0.5366 0.3787 0.3921 0.0417 1.0000 Uiso R . . . . . .
H1472 H 0.5726 0.3651 0.4546 0.0408 1.0000 Uiso R . . . . . .
H1481 H 0.6042 0.4497 0.3643 0.0400 1.0000 Uiso R . . . . . .
H1482 H 0.6480 0.4073 0.4021 0.0398 1.0000 Uiso R . . . . . .
H1491 H 0.6356 0.4558 0.4932 0.0329 1.0000 Uiso R . . . . . .
H1492 H 0.6419 0.5078 0.4454 0.0333 1.0000 Uiso R . . . . . .
H1501 H 0.7552 0.7536 0.3516 0.1808 1.0000 Uiso R . . . . . .
H1502 H 0.7181 0.7086 0.3138 0.1809 1.0000 Uiso R . . . . . .
H1511 H 0.6885 0.7839 0.2488 0.1520 1.0000 Uiso R . . . . . .
H1512 H 0.6647 0.7891 0.3164 0.1521 1.0000 Uiso R . . . . . .
H1513 H 0.7185 0.8247 0.2949 0.1520 1.0000 Uiso R . . . . . .
H1521 H 0.8432 0.6983 0.3252 0.1031 1.0000 Uiso R . . . . . .
H1522 H 0.8142 0.6574 0.2749 0.1030 1.0000 Uiso R . . . . . .
H1531 H 0.8691 0.6944 0.1990 0.1520 1.0000 Uiso R . . . . . .
H1532 H 0.9126 0.6740 0.2537 0.1520 1.0000 Uiso R . . . . . .
H1533 H 0.8968 0.7410 0.2461 0.1522 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'
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'
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
Co1 . Zr1 . P1 . 49.85(3) yes
Co1 . Zr1 . P2 . 49.83(3) yes
P1 . Zr1 . P2 . 83.25(4) yes
Co1 . Zr1 . P3 . 50.38(4) yes
P1 . Zr1 . P3 . 82.50(5) yes
P2 . Zr1 . P3 . 83.69(4) yes
Co1 . Zr1 . O1 . 172.30(10) yes
P1 . Zr1 . O1 . 128.33(10) yes
P2 . Zr1 . O1 . 124.22(9) yes
P3 . Zr1 . O1 . 136.90(10) yes
Co1 . Zr1 . N1 . 86.56(12) yes
P1 . Zr1 . N1 . 37.38(12) yes
P2 . Zr1 . N1 . 105.00(11) yes
P3 . Zr1 . N1 . 114.61(12) yes
O1 . Zr1 . N1 . 90.99(15) yes
Co1 . Zr1 . N2 . 87.17(12) yes
P1 . Zr1 . N2 . 114.31(12) yes
P2 . Zr1 . N2 . 37.59(12) yes
P3 . Zr1 . N2 . 107.81(13) yes
O1 . Zr1 . N2 . 87.49(14) yes
Co1 . Zr1 . N3 . 87.66(12) yes
P1 . Zr1 . N3 . 105.08(14) yes
P2 . Zr1 . N3 . 115.83(11) yes
P3 . Zr1 . N3 . 37.74(12) yes
O1 . Zr1 . N3 . 99.88(15) yes
N1 . Zr1 . N2 . 117.46(17) yes
N1 . Zr1 . N3 . 119.56(16) yes
N2 . Zr1 . N3 . 122.23(17) yes
Co2 . Zr2 . P11 . 50.38(4) yes
Co2 . Zr2 . P12 . 50.37(3) yes
P11 . Zr2 . P12 . 83.49(4) yes
Co2 . Zr2 . P13 . 50.31(4) yes
P11 . Zr2 . P13 . 83.17(5) yes
P12 . Zr2 . P13 . 84.28(4) yes
Co2 . Zr2 . O11 . 173.30(11) yes
P11 . Zr2 . O11 . 127.45(10) yes
P12 . Zr2 . O11 . 124.8(1) yes
P13 . Zr2 . O11 . 136.20(11) yes
Co2 . Zr2 . N11 . 87.08(12) yes
P11 . Zr2 . N11 . 37.37(12) yes
P12 . Zr2 . N11 . 104.73(12) yes
P13 . Zr2 . N11 . 115.36(13) yes
O11 . Zr2 . N11 . 90.18(16) yes
Co2 . Zr2 . N12 . 87.21(11) yes
P11 . Zr2 . N12 . 113.84(12) yes
P12 . Zr2 . N12 . 37.09(12) yes
P13 . Zr2 . N12 . 108.13(12) yes
O11 . Zr2 . N12 . 88.55(14) yes
Co2 . Zr2 . N13 . 87.95(12) yes
P11 . Zr2 . N13 . 106.72(12) yes
P12 . Zr2 . N13 . 115.84(11) yes
P13 . Zr2 . N13 . 37.95(12) yes
O11 . Zr2 . N13 . 98.69(16) yes
N11 . Zr2 . N12 . 116.47(17) yes
N11 . Zr2 . N13 . 121.35(16) yes
N12 . Zr2 . N13 . 121.58(16) yes
Zr1 . Co1 . P1 . 75.16(4) yes
Zr1 . Co1 . P2 . 75.38(4) yes
P1 . Co1 . P2 . 114.41(6) yes
Zr1 . Co1 . P3 . 74.72(5) yes
P1 . Co1 . P3 . 112.15(5) yes
P2 . Co1 . P3 . 114.29(6) yes
Zr1 . Co1 . N4 . 178.52(14) yes
P1 . Co1 . N4 . 105.28(16) yes
P2 . Co1 . N4 . 103.18(14) yes
P3 . Co1 . N4 . 106.30(17) yes
Zr2 . Co2 . P11 . 74.98(4) yes
Zr2 . Co2 . P12 . 75.04(4) yes
P11 . Co2 . P12 . 113.23(6) yes
Zr2 . Co2 . P13 . 74.79(4) yes
P11 . Co2 . P13 . 112.66(5) yes
P12 . Co2 . P13 . 114.60(6) yes
Zr2 . Co2 . N14 . 177.14(15) yes
P11 . Co2 . N14 . 107.84(16) yes
P12 . Co2 . N14 . 103.15(15) yes
P13 . Co2 . N14 . 104.22(17) yes
Zr1 . P1 . Co1 . 54.99(4) yes
Zr1 . P1 . N1 . 49.88(15) yes
Co1 . P1 . N1 . 103.94(16) yes
Zr1 . P1 . C10 . 138.9(2) yes
Co1 . P1 . C10 . 118.27(17) yes
N1 . P1 . C10 . 109.7(3) yes
Zr1 . P1 . C13 . 115.51(19) yes
Co1 . P1 . C13 . 113.94(19) yes
N1 . P1 . C13 . 106.4(2) yes
C10 . P1 . C13 . 104.1(3) yes
Zr1 . P2 . Co1 . 54.79(3) yes
Zr1 . P2 . N2 . 49.67(13) yes
Co1 . P2 . N2 . 104.11(14) yes
Zr1 . P2 . C25 . 132.59(17) yes
Co1 . P2 . C25 . 116.45(18) yes
N2 . P2 . C25 . 108.1(2) yes
Zr1 . P2 . C28 . 120.94(15) yes
Co1 . P2 . C28 . 114.90(16) yes
N2 . P2 . C28 . 107.8(2) yes
C25 . P2 . C28 . 105.1(2) yes
Zr1 . P3 . Co1 . 54.90(4) yes
Zr1 . P3 . N3 . 50.85(14) yes
Co1 . P3 . N3 . 105.12(16) yes
Zr1 . P3 . C40 . 134.4(2) yes
Co1 . P3 . C40 . 114.5(2) yes
N3 . P3 . C40 . 109.2(2) yes
Zr1 . P3 . C43 . 118.57(19) yes
Co1 . P3 . C43 . 116.36(18) yes
N3 . P3 . C43 . 105.4(3) yes
C40 . P3 . C43 . 105.8(3) yes
Zr2 . P11 . Co2 . 54.64(4) yes
Zr2 . P11 . N11 . 50.90(15) yes
Co2 . P11 . N11 . 104.61(16) yes
Zr2 . P11 . C110 . 136.4(2) yes
Co2 . P11 . C110 . 116.38(17) yes
N11 . P11 . C110 . 108.4(3) yes
Zr2 . P11 . C113 . 117.03(19) yes
Co2 . P11 . C113 . 115.4(2) yes
N11 . P11 . C113 . 106.4(2) yes
C110 . P11 . C113 . 105.2(3) yes
Zr2 . P12 . Co2 . 54.59(3) yes
Zr2 . P12 . N12 . 49.94(12) yes
Co2 . P12 . N12 . 104.17(13) yes
Zr2 . P12 . C125 . 133.01(18) yes
Co2 . P12 . C125 . 116.80(18) yes
N12 . P12 . C125 . 108.0(2) yes
Zr2 . P12 . C128 . 119.75(16) yes
Co2 . P12 . C128 . 114.15(17) yes
N12 . P12 . C128 . 107.3(2) yes
C125 . P12 . C128 . 105.9(2) yes
Zr2 . P13 . Co2 . 54.89(4) yes
Zr2 . P13 . N13 . 51.04(15) yes
Co2 . P13 . N13 . 105.50(16) yes
Zr2 . P13 . C140 . 133.42(17) yes
Co2 . P13 . C140 . 114.95(19) yes
N13 . P13 . C140 . 108.8(2) yes
Zr2 . P13 . C143 . 119.66(19) yes
Co2 . P13 . C143 . 115.13(18) yes
N13 . P13 . C143 . 106.2(2) yes
C140 . P13 . C143 . 105.8(2) yes
Zr1 . O1 . C46 . 134.3(3) yes
Zr1 . O1 . C49 . 118.9(3) yes
C46 . O1 . C49 . 106.1(4) yes
C50 . O3 . C52 . 114.1(5) yes
Zr2 . O11 . C146 . 118.4(4) yes
Zr2 . O11 . C149 . 134.5(3) yes
C146 . O11 . C149 . 106.7(4) yes
C150 . O13 . C152 . 115.8(10) yes
P1 . N1 . Zr1 . 92.74(19) yes
P1 . N1 . C1 . 135.8(4) yes
Zr1 . N1 . C1 . 131.2(4) yes
P2 . N2 . Zr1 . 92.74(19) yes
P2 . N2 . C16 . 133.8(3) yes
Zr1 . N2 . C16 . 133.2(3) yes
P3 . N3 . Zr1 . 91.41(19) yes
P3 . N3 . C31 . 129.7(4) yes
Zr1 . N3 . C31 . 138.8(4) yes
Co1 . N4 . N5 . 178.4(5) yes
P11 . N11 . Zr2 . 91.73(19) yes
P11 . N11 . C101 . 136.4(4) yes
Zr2 . N11 . C101 . 130.3(4) yes
P12 . N12 . Zr2 . 92.97(18) yes
P12 . N12 . C116 . 133.9(3) yes
Zr2 . N12 . C116 . 132.3(3) yes
P13 . N13 . Zr2 . 91.02(19) yes
P13 . N13 . C131 . 129.1(4) yes
Zr2 . N13 . C131 . 139.0(4) yes
Co2 . N14 . N15 . 177.9(5) yes
N1 . C1 . C2 . 120.1(5) yes
N1 . C1 . C6 . 121.5(4) yes
C2 . C1 . C6 . 117.9(5) yes
C1 . C2 . C3 . 120.9(5) yes
C1 . C2 . C7 . 120.9(4) yes
C3 . C2 . C7 . 118.2(4) yes
C2 . C3 . C4 . 121.5(5) yes
C2 . C3 . H31 . 118.6 no
C4 . C3 . H31 . 119.9 no
C3 . C4 . C5 . 117.5(5) yes
C3 . C4 . C8 . 120.0(5) yes
C5 . C4 . C8 . 122.4(5) yes
C4 . C5 . C6 . 123.0(5) yes
C4 . C5 . H51 . 119.0 no
C6 . C5 . H51 . 118.0 no
C1 . C6 . C5 . 119.2(4) yes
C1 . C6 . C9 . 123.7(4) yes
C5 . C6 . C9 . 116.9(5) yes
C2 . C7 . H71 . 110.4 no
C2 . C7 . H72 . 112.6 no
H71 . C7 . H72 . 108.1 no
C2 . C7 . H73 . 109.8 no
H71 . C7 . H73 . 107.3 no
H72 . C7 . H73 . 108.6 no
C4 . C8 . H81 . 111.1 no
C4 . C8 . H82 . 109.3 no
H81 . C8 . H82 . 108.1 no
C4 . C8 . H83 . 110.6 no
H81 . C8 . H83 . 109.4 no
H82 . C8 . H83 . 108.3 no
C6 . C9 . H91 . 111.5 no
C6 . C9 . H92 . 109.7 no
H91 . C9 . H92 . 109.5 no
C6 . C9 . H93 . 108.6 no
H91 . C9 . H93 . 108.0 no
H92 . C9 . H93 . 109.5 no
P1 . C10 . C11 . 115.9(4) yes
P1 . C10 . C12 . 113.7(5) yes
C11 . C10 . C12 . 109.0(5) yes
P1 . C10 . H101 . 104.9 no
C11 . C10 . H101 . 106.0 no
C12 . C10 . H101 . 106.6 no
C10 . C11 . H111 . 110.3 no
C10 . C11 . H112 . 109.8 no
H111 . C11 . H112 . 108.9 no
C10 . C11 . H113 . 111.3 no
H111 . C11 . H113 . 108.7 no
H112 . C11 . H113 . 107.9 no
C10 . C12 . H121 . 109.9 no
C10 . C12 . H122 . 111.7 no
H121 . C12 . H122 . 109.2 no
C10 . C12 . H123 . 109.4 no
H121 . C12 . H123 . 108.3 no
H122 . C12 . H123 . 108.4 no
P1 . C13 . C14 . 118.9(4) yes
P1 . C13 . C15 . 112.6(4) yes
C14 . C13 . C15 . 111.6(5) yes
P1 . C13 . H131 . 101.6 no
C14 . C13 . H131 . 104.6 no
C15 . C13 . H131 . 105.9 no
C13 . C14 . H141 . 110.2 no
C13 . C14 . H142 . 109.7 no
H141 . C14 . H142 . 107.7 no
C13 . C14 . H143 . 113.5 no
H141 . C14 . H143 . 109.1 no
H142 . C14 . H143 . 106.5 no
C13 . C15 . H151 . 111.4 no
C13 . C15 . H152 . 111.7 no
H151 . C15 . H152 . 108.2 no
C13 . C15 . H153 . 108.6 no
H151 . C15 . H153 . 110.0 no
H152 . C15 . H153 . 106.9 no
N2 . C16 . C17 . 121.6(5) yes
N2 . C16 . C21 . 119.7(5) yes
C17 . C16 . C21 . 118.6(5) yes
C16 . C17 . C18 . 120.1(5) yes
C16 . C17 . C22 . 122.6(5) yes
C18 . C17 . C22 . 117.3(5) yes
C17 . C18 . C19 . 121.9(5) yes
C17 . C18 . H181 . 119.2 no
C19 . C18 . H181 . 118.9 no
C18 . C19 . C20 . 117.5(5) yes
C18 . C19 . C23 . 121.0(6) yes
C20 . C19 . C23 . 121.5(6) yes
C19 . C20 . C21 . 123.0(5) yes
C19 . C20 . H201 . 119.0 no
C21 . C20 . H201 . 118.0 no
C16 . C21 . C20 . 118.9(5) yes
C16 . C21 . C24 . 122.4(5) yes
C20 . C21 . C24 . 118.7(5) yes
C17 . C22 . H221 . 109.2 no
C17 . C22 . H222 . 110.8 no
H221 . C22 . H222 . 109.1 no
C17 . C22 . H223 . 110.7 no
H221 . C22 . H223 . 109.3 no
H222 . C22 . H223 . 107.8 no
C19 . C23 . H231 . 108.8 no
C19 . C23 . H232 . 110.9 no
H231 . C23 . H232 . 109.0 no
C19 . C23 . H233 . 108.4 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 110.3 no
C21 . C24 . H241 . 110.4 no
C21 . C24 . H242 . 109.4 no
H241 . C24 . H242 . 107.7 no
C21 . C24 . H243 . 111.2 no
H241 . C24 . H243 . 109.4 no
H242 . C24 . H243 . 108.7 no
P2 . C25 . C26 . 117.2(4) yes
P2 . C25 . C27 . 113.5(4) yes
C26 . C25 . C27 . 108.8(4) yes
P2 . C25 . H251 . 102.5 no
C26 . C25 . H251 . 106.7 no
C27 . C25 . H251 . 107.3 no
C25 . C26 . H261 . 109.9 no
C25 . C26 . H262 . 110.2 no
H261 . C26 . H262 . 108.7 no
C25 . C26 . H263 . 107.7 no
H261 . C26 . H263 . 110.8 no
H262 . C26 . H263 . 109.6 no
C25 . C27 . H271 . 110.8 no
C25 . C27 . H272 . 109.4 no
H271 . C27 . H272 . 108.5 no
C25 . C27 . H273 . 111.0 no
H271 . C27 . H273 . 109.2 no
H272 . C27 . H273 . 107.9 no
P2 . C28 . C29 . 118.7(4) yes
P2 . C28 . C30 . 111.3(4) yes
C29 . C28 . C30 . 110.7(4) yes
P2 . C28 . H281 . 103.3 no
C29 . C28 . H281 . 106.1 no
C30 . C28 . H281 . 105.5 no
C28 . C29 . H291 . 110.2 no
C28 . C29 . H292 . 111.5 no
H291 . C29 . H292 . 107.2 no
C28 . C29 . H293 . 112.3 no
H291 . C29 . H293 . 107.8 no
H292 . C29 . H293 . 107.7 no
C28 . C30 . H301 . 110.5 no
C28 . C30 . H302 . 109.0 no
H301 . C30 . H302 . 109.1 no
C28 . C30 . H303 . 111.5 no
H301 . C30 . H303 . 107.7 no
H302 . C30 . H303 . 109.0 no
N3 . C31 . C32 . 119.1(5) yes
N3 . C31 . C36 . 121.6(4) yes
C32 . C31 . C36 . 119.2(5) yes
C31 . C32 . C33 . 118.3(5) yes
C31 . C32 . C37 . 125.2(4) yes
C33 . C32 . C37 . 116.5(4) yes
C32 . C33 . C34 . 122.5(5) yes
C32 . C33 . H331 . 118.1 no
C34 . C33 . H331 . 119.4 no
C33 . C34 . C35 . 118.7(4) yes
C33 . C34 . C38 . 121.1(5) yes
C35 . C34 . C38 . 120.3(6) yes
C34 . C35 . C36 . 120.8(5) yes
C34 . C35 . H351 . 121.0 no
C36 . C35 . H351 . 118.1 no
C35 . C36 . C31 . 120.3(5) yes
C35 . C36 . C39 . 117.6(5) yes
C31 . C36 . C39 . 122.0(4) yes
C32 . C37 . H371 . 108.4 no
C32 . C37 . H372 . 109.7 no
H371 . C37 . H372 . 109.3 no
C32 . C37 . H373 . 112.0 no
H371 . C37 . H373 . 107.5 no
H372 . C37 . H373 . 109.9 no
C34 . C38 . H381 . 109.7 no
C34 . C38 . H382 . 110.2 no
H381 . C38 . H382 . 107.8 no
C34 . C38 . H383 . 110.7 no
H381 . C38 . H383 . 109.3 no
H382 . C38 . H383 . 109.1 no
C36 . C39 . H391 . 109.7 no
C36 . C39 . H392 . 111.6 no
H391 . C39 . H392 . 108.2 no
C36 . C39 . H393 . 110.5 no
H391 . C39 . H393 . 107.6 no
H392 . C39 . H393 . 109.2 no
P3 . C40 . C41 . 111.6(4) yes
P3 . C40 . C42 . 119.2(5) yes
C41 . C40 . C42 . 108.6(5) yes
P3 . C40 . H401 . 103.5 no
C41 . C40 . H401 . 106.2 no
C42 . C40 . H401 . 106.8 no
C40 . C41 . H411 . 111.1 no
C40 . C41 . H412 . 110.9 no
H411 . C41 . H412 . 107.4 no
C40 . C41 . H413 . 109.9 no
H411 . C41 . H413 . 108.9 no
H412 . C41 . H413 . 108.5 no
C40 . C42 . H421 . 108.1 no
C40 . C42 . H422 . 111.6 no
H421 . C42 . H422 . 108.6 no
C40 . C42 . H423 . 111.1 no
H421 . C42 . H423 . 109.0 no
H422 . C42 . H423 . 108.4 no
P3 . C43 . C44 . 112.4(4) yes
P3 . C43 . C45 . 118.8(4) yes
C44 . C43 . C45 . 109.6(5) yes
P3 . C43 . H431 . 103.7 no
C44 . C43 . H431 . 106.8 no
C45 . C43 . H431 . 104.4 no
C43 . C44 . H441 . 110.5 no
C43 . C44 . H442 . 108.0 no
H441 . C44 . H442 . 109.1 no
C43 . C44 . H443 . 108.5 no
H441 . C44 . H443 . 111.1 no
H442 . C44 . H443 . 109.6 no
C43 . C45 . H451 . 110.3 no
C43 . C45 . H452 . 108.9 no
H451 . C45 . H452 . 109.2 no
C43 . C45 . H453 . 109.2 no
H451 . C45 . H453 . 110.1 no
H452 . C45 . H453 . 109.1 no
O1 . C46 . C47 . 103.5(5) yes
O1 . C46 . H461 . 108.6 no
C47 . C46 . H461 . 110.7 no
O1 . C46 . H462 . 111.9 no
C47 . C46 . H462 . 111.9 no
H461 . C46 . H462 . 110.1 no
C46 . C47 . C48 . 101.1(5) yes
C46 . C47 . H471 . 109.7 no
C48 . C47 . H471 . 113.0 no
C46 . C47 . H472 . 110.1 no
C48 . C47 . H472 . 111.5 no
H471 . C47 . H472 . 111.0 no
C47 . C48 . C49 . 102.7(5) yes
C47 . C48 . H481 . 108.7 no
C49 . C48 . H481 . 111.2 no
C47 . C48 . H482 . 112.8 no
C49 . C48 . H482 . 111.5 no
H481 . C48 . H482 . 109.7 no
C48 . C49 . O1 . 109.0(5) yes
C48 . C49 . H491 . 113.9 no
O1 . C49 . H491 . 110.3 no
C48 . C49 . H492 . 106.8 no
O1 . C49 . H492 . 107.0 no
H491 . C49 . H492 . 109.6 no
O3 . C50 . C51 . 106.6(7) yes
O3 . C50 . H501 . 110.8 no
C51 . C50 . H501 . 110.4 no
O3 . C50 . H502 . 110.5 no
C51 . C50 . H502 . 110.7 no
H501 . C50 . H502 . 107.9 no
C50 . C51 . H511 . 107.9 no
C50 . C51 . H512 . 108.2 no
H511 . C51 . H512 . 110.7 no
C50 . C51 . H513 . 107.9 no
H511 . C51 . H513 . 110.5 no
H512 . C51 . H513 . 111.5 no
O3 . C52 . C53 . 108.0(4) yes
O3 . C52 . H521 . 110.4 no
C53 . C52 . H521 . 108.9 no
O3 . C52 . H522 . 108.8 no
C53 . C52 . H522 . 111.2 no
H521 . C52 . H522 . 109.6 no
C52 . C53 . H531 . 110.1 no
C52 . C53 . H532 . 109.8 no
H531 . C53 . H532 . 108.2 no
C52 . C53 . H533 . 109.4 no
H531 . C53 . H533 . 108.8 no
H532 . C53 . H533 . 110.4 no
N11 . C101 . C102 . 121.8(5) yes
N11 . C101 . C106 . 118.7(5) yes
C102 . C101 . C106 . 118.9(5) yes
C101 . C102 . C103 . 117.7(5) yes
C101 . C102 . C107 . 123.7(5) yes
C103 . C102 . C107 . 118.6(5) yes
C102 . C103 . C104 . 124.6(5) yes
C102 . C103 . H1031 . 117.4 no
C104 . C103 . H1031 . 117.9 no
C103 . C104 . C105 . 116.4(5) yes
C103 . C104 . C108 . 122.3(5) yes
C105 . C104 . C108 . 121.2(5) yes
C104 . C105 . C106 . 123.7(5) yes
C104 . C105 . H1051 . 117.9 no
C106 . C105 . H1051 . 118.4 no
C105 . C106 . C101 . 118.6(5) yes
C105 . C106 . C109 . 119.7(5) yes
C101 . C106 . C109 . 121.6(5) yes
C102 . C107 . H1071 . 111.1 no
C102 . C107 . H1072 . 111.8 no
H1071 . C107 . H1072 . 107.8 no
C102 . C107 . H1073 . 111.6 no
H1071 . C107 . H1073 . 106.7 no
H1072 . C107 . H1073 . 107.6 no
C104 . C108 . H1081 . 107.3 no
C104 . C108 . H1082 . 109.8 no
H1081 . C108 . H1082 . 110.3 no
C104 . C108 . H1083 . 109.3 no
H1081 . C108 . H1083 . 109.0 no
H1082 . C108 . H1083 . 111.0 no
C106 . C109 . H1091 . 110.7 no
C106 . C109 . H1092 . 109.2 no
H1091 . C109 . H1092 . 109.2 no
C106 . C109 . H1093 . 110.4 no
H1091 . C109 . H1093 . 109.0 no
H1092 . C109 . H1093 . 108.3 no
P11 . C110 . C111 . 112.2(4) yes
P11 . C110 . C112 . 117.2(4) yes
C111 . C110 . C112 . 109.8(5) yes
P11 . C110 . H1101 . 103.9 no
C111 . C110 . H1101 . 105.4 no
C112 . C110 . H1101 . 107.4 no
C110 . C111 . H1111 . 111.3 no
C110 . C111 . H1112 . 112.4 no
H1111 . C111 . H1112 . 107.1 no
C110 . C111 . H1113 . 111.8 no
H1111 . C111 . H1113 . 106.6 no
H1112 . C111 . H1113 . 107.3 no
C110 . C112 . H1121 . 109.0 no
C110 . C112 . H1122 . 111.8 no
H1121 . C112 . H1122 . 109.3 no
C110 . C112 . H1123 . 111.8 no
H1121 . C112 . H1123 . 106.7 no
H1122 . C112 . H1123 . 108.0 no
P11 . C113 . C114 . 112.5(4) yes
P11 . C113 . C115 . 120.5(4) yes
C114 . C113 . C115 . 109.8(5) yes
P11 . C113 . H1131 . 101.5 no
C114 . C113 . H1131 . 104.9 no
C115 . C113 . H1131 . 105.9 no
C113 . C114 . H1141 . 111.8 no
C113 . C114 . H1142 . 109.5 no
H1141 . C114 . H1142 . 107.9 no
C113 . C114 . H1143 . 108.4 no
H1141 . C114 . H1143 . 109.2 no
H1142 . C114 . H1143 . 110.0 no
C113 . C115 . H1151 . 110.6 no
C113 . C115 . H1152 . 109.4 no
H1151 . C115 . H1152 . 109.7 no
C113 . C115 . H1153 . 109.0 no
H1151 . C115 . H1153 . 109.3 no
H1152 . C115 . H1153 . 108.9 no
N12 . C116 . C117 . 119.4(5) yes
N12 . C116 . C121 . 122.5(5) yes
C117 . C116 . C121 . 118.0(5) yes
C116 . C117 . C118 . 119.6(5) yes
C116 . C117 . C122 . 122.2(5) yes
C118 . C117 . C122 . 118.2(5) yes
C117 . C118 . C119 . 122.3(6) yes
C117 . C118 . H1181 . 119.5 no
C119 . C118 . H1181 . 118.2 no
C118 . C119 . C120 . 117.5(5) yes
C118 . C119 . C123 . 120.8(6) yes
C120 . C119 . C123 . 121.6(6) yes
C119 . C120 . C121 . 123.8(6) yes
C119 . C120 . H1201 . 119.3 no
C121 . C120 . H1201 . 116.9 no
C116 . C121 . C120 . 118.7(6) yes
C116 . C121 . C124 . 122.6(5) yes
C120 . C121 . C124 . 118.8(5) yes
C117 . C122 . H1221 . 109.3 no
C117 . C122 . H1222 . 110.0 no
H1221 . C122 . H1222 . 109.0 no
C117 . C122 . H1223 . 108.8 no
H1221 . C122 . H1223 . 109.6 no
H1222 . C122 . H1223 . 110.0 no
C119 . C123 . H1231 . 111.0 no
C119 . C123 . H1232 . 111.1 no
H1231 . C123 . H1232 . 108.7 no
C119 . C123 . H1233 . 110.4 no
H1231 . C123 . H1233 . 107.3 no
H1232 . C123 . H1233 . 108.2 no
C121 . C124 . H1241 . 111.2 no
C121 . C124 . H1242 . 111.3 no
H1241 . C124 . H1242 . 108.0 no
C121 . C124 . H1243 . 110.9 no
H1241 . C124 . H1243 . 108.6 no
H1242 . C124 . H1243 . 106.6 no
P12 . C125 . C126 . 117.3(4) yes
P12 . C125 . C127 . 113.0(4) yes
C126 . C125 . C127 . 108.3(4) yes
P12 . C125 . H1251 . 103.0 no
C126 . C125 . H1251 . 108.4 no
C127 . C125 . H1251 . 106.1 no
C125 . C126 . H1261 . 109.8 no
C125 . C126 . H1262 . 108.1 no
H1261 . C126 . H1262 . 110.5 no
C125 . C126 . H1263 . 109.7 no
H1261 . C126 . H1263 . 109.8 no
H1262 . C126 . H1263 . 109.0 no
C125 . C127 . H1271 . 111.4 no
C125 . C127 . H1272 . 109.7 no
H1271 . C127 . H1272 . 110.8 no
C125 . C127 . H1273 . 108.1 no
H1271 . C127 . H1273 . 108.7 no
H1272 . C127 . H1273 . 108.2 no
P12 . C128 . C129 . 119.0(4) yes
P12 . C128 . C130 . 113.0(4) yes
C129 . C128 . C130 . 108.1(4) yes
P12 . C128 . H1281 . 103.0 no
C129 . C128 . H1281 . 107.1 no
C130 . C128 . H1281 . 105.5 no
C128 . C129 . H1291 . 109.9 no
C128 . C129 . H1292 . 110.6 no
H1291 . C129 . H1292 . 107.0 no
C128 . C129 . H1293 . 111.6 no
H1291 . C129 . H1293 . 108.2 no
H1292 . C129 . H1293 . 109.4 no
C128 . C130 . H1301 . 107.9 no
C128 . C130 . H1302 . 108.2 no
H1301 . C130 . H1302 . 110.1 no
C128 . C130 . H1303 . 110.0 no
H1301 . C130 . H1303 . 110.3 no
H1302 . C130 . H1303 . 110.3 no
N13 . C131 . C132 . 122.6(5) yes
N13 . C131 . C136 . 120.7(4) yes
C132 . C131 . C136 . 116.6(5) yes
C131 . C132 . C133 . 120.0(5) yes
C131 . C132 . C137 . 122.3(4) yes
C133 . C132 . C137 . 117.8(4) yes
C132 . C133 . C134 . 123.6(4) yes
C132 . C133 . H1331 . 118.6 no
C134 . C133 . H1331 . 117.8 no
C133 . C134 . C135 . 117.4(4) yes
C133 . C134 . C138 . 122.1(4) yes
C135 . C134 . C138 . 120.5(4) yes
C134 . C135 . C136 . 120.6(4) yes
C134 . C135 . H1351 . 119.8 no
C136 . C135 . H1351 . 119.6 no
C131 . C136 . C135 . 121.8(4) yes
C131 . C136 . C139 . 121.8(4) yes
C135 . C136 . C139 . 116.5(4) yes
C132 . C137 . H1371 . 111.7 no
C132 . C137 . H1372 . 110.4 no
H1371 . C137 . H1372 . 108.3 no
C132 . C137 . H1373 . 113.6 no
H1371 . C137 . H1373 . 105.2 no
H1372 . C137 . H1373 . 107.3 no
C134 . C138 . H1381 . 109.6 no
C134 . C138 . H1382 . 111.8 no
H1381 . C138 . H1382 . 110.4 no
C134 . C138 . H1383 . 106.2 no
H1381 . C138 . H1383 . 108.6 no
H1382 . C138 . H1383 . 110.2 no
C136 . C139 . H1391 . 110.5 no
C136 . C139 . H1392 . 109.8 no
H1391 . C139 . H1392 . 108.5 no
C136 . C139 . H1393 . 110.4 no
H1391 . C139 . H1393 . 108.1 no
H1392 . C139 . H1393 . 109.4 no
P13 . C140 . C141 . 119.2(4) yes
P13 . C140 . C142 . 111.8(4) yes
C141 . C140 . C142 . 109.5(5) yes
P13 . C140 . H1401 . 104.2 no
C141 . C140 . H1401 . 107.0 no
C142 . C140 . H1401 . 103.7 no
C140 . C141 . H1411 . 111.3 no
C140 . C141 . H1412 . 109.0 no
H1411 . C141 . H1412 . 109.4 no
C140 . C141 . H1413 . 110.4 no
H1411 . C141 . H1413 . 109.0 no
H1412 . C141 . H1413 . 107.7 no
C140 . C142 . H1421 . 108.6 no
C140 . C142 . H1422 . 111.5 no
H1421 . C142 . H1422 . 109.0 no
C140 . C142 . H1423 . 109.4 no
H1421 . C142 . H1423 . 109.0 no
H1422 . C142 . H1423 . 109.2 no
P13 . C143 . C144 . 112.0(4) yes
P13 . C143 . C145 . 118.0(4) yes
C144 . C143 . C145 . 109.6(5) yes
P13 . C143 . H1431 . 103.9 no
C144 . C143 . H1431 . 106.4 no
C145 . C143 . H1431 . 106.0 no
C143 . C144 . H1441 . 109.4 no
C143 . C144 . H1442 . 111.2 no
H1441 . C144 . H1442 . 109.1 no
C143 . C144 . H1443 . 110.6 no
H1441 . C144 . H1443 . 108.0 no
H1442 . C144 . H1443 . 108.5 no
C143 . C145 . H1451 . 112.0 no
C143 . C145 . H1452 . 109.6 no
H1451 . C145 . H1452 . 107.6 no
C143 . C145 . H1453 . 110.3 no
H1451 . C145 . H1453 . 108.8 no
H1452 . C145 . H1453 . 108.4 no
O11 . C146 . C147 . 106.4(5) yes
O11 . C146 . H1461 . 111.9 no
C147 . C146 . H1461 . 110.9 no
O11 . C146 . H1462 . 108.3 no
C147 . C146 . H1462 . 107.4 no
H1461 . C146 . H1462 . 111.7 no
C146 . C147 . C148 . 104.4(5) yes
C146 . C147 . H1471 . 111.2 no
C148 . C147 . H1471 . 113.1 no
C146 . C147 . H1472 . 109.4 no
C148 . C147 . H1472 . 109.6 no
H1471 . C147 . H1472 . 109.1 no
C147 . C148 . C149 . 102.5(4) yes
C147 . C148 . H1481 . 111.3 no
C149 . C148 . H1481 . 111.7 no
C147 . C148 . H1482 . 110.3 no
C149 . C148 . H1482 . 110.9 no
H1481 . C148 . H1482 . 110.1 no
C148 . C149 . O11 . 103.3(4) yes
C148 . C149 . H1491 . 109.0 no
O11 . C149 . H1491 . 108.9 no
C148 . C149 . H1492 . 114.0 no
O11 . C149 . H1492 . 111.5 no
H1491 . C149 . H1492 . 109.9 no
O13 . C150 . C151 . 107.0(9) yes
O13 . C150 . H1501 . 110.6 no
C151 . C150 . H1501 . 109.4 no
O13 . C150 . H1502 . 110.4 no
C151 . C150 . H1502 . 110.5 no
H1501 . C150 . H1502 . 108.9 no
C150 . C151 . H1511 . 111.4 no
C150 . C151 . H1512 . 110.9 no
H1511 . C151 . H1512 . 108.8 no
C150 . C151 . H1513 . 110.8 no
H1511 . C151 . H1513 . 107.0 no
H1512 . C151 . H1513 . 107.8 no
O13 . C152 . C153 . 112.0(6) yes
O13 . C152 . H1521 . 107.3 no
C153 . C152 . H1521 . 110.1 no
O13 . C152 . H1522 . 108.8 no
C153 . C152 . H1522 . 109.5 no
H1521 . C152 . H1522 . 109.2 no
C152 . C153 . H1531 . 108.2 no
C152 . C153 . H1532 . 109.4 no
H1531 . C153 . H1532 . 108.7 no
C152 . C153 . H1533 . 109.5 no
H1531 . C153 . H1533 . 110.3 no
H1532 . C153 . H1533 . 110.7 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
Zr1 . Co1 . 2.3683(9) yes
Zr1 . P1 . 2.7952(15) yes
Zr1 . P2 . 2.8047(11) yes
Zr1 . P3 . 2.7924(15) yes
Zr1 . O1 . 2.456(4) yes
Zr1 . N1 . 2.140(4) yes
Zr1 . N2 . 2.140(4) yes
Zr1 . N3 . 2.166(4) yes
Zr2 . Co2 . 2.3615(9) yes
Zr2 . P11 . 2.7966(15) yes
Zr2 . P12 . 2.7993(12) yes
Zr2 . P13 . 2.7857(15) yes
Zr2 . O11 . 2.449(4) yes
Zr2 . N11 . 2.171(4) yes
Zr2 . N12 . 2.145(4) yes
Zr2 . N13 . 2.166(4) yes
Co1 . P1 . 2.2102(15) yes
Co1 . P2 . 2.2150(13) yes
Co1 . P3 . 2.2297(17) yes
Co1 . N4 . 1.833(5) yes
Co2 . P11 . 2.2304(15) yes
Co2 . P12 . 2.2316(14) yes
Co2 . P13 . 2.2215(16) yes
Co2 . N14 . 1.837(5) yes
P1 . N1 . 1.699(5) yes
P1 . C10 . 1.880(6) yes
P1 . C13 . 1.879(5) yes
P2 . N2 . 1.713(4) yes
P2 . C25 . 1.875(5) yes
P2 . C28 . 1.879(5) yes
P3 . N3 . 1.709(5) yes
P3 . C40 . 1.871(6) yes
P3 . C43 . 1.870(6) yes
P11 . N11 . 1.698(5) yes
P11 . C110 . 1.862(6) yes
P11 . C113 . 1.859(5) yes
P12 . N12 . 1.691(4) yes
P12 . C125 . 1.872(5) yes
P12 . C128 . 1.864(6) yes
P13 . N13 . 1.713(5) yes
P13 . C140 . 1.889(5) yes
P13 . C143 . 1.882(5) yes
O1 . C46 . 1.445(7) yes
O1 . C49 . 1.406(8) yes
O3 . C50 . 1.427(7) yes
O3 . C52 . 1.414(6) yes
O11 . C146 . 1.469(8) yes
O11 . C149 . 1.474(7) yes
O13 . C150 . 1.318(15) yes
O13 . C152 . 1.568(11) yes
N1 . C1 . 1.416(6) yes
N2 . C16 . 1.425(6) yes
N3 . C31 . 1.429(7) yes
N4 . N5 . 1.120(7) yes
N11 . C101 . 1.447(6) yes
N12 . C116 . 1.436(7) yes
N13 . C131 . 1.433(7) yes
N14 . N15 . 1.131(7) yes
C1 . C2 . 1.415(6) yes
C1 . C6 . 1.417(8) yes
C2 . C3 . 1.382(7) yes
C2 . C7 . 1.493(7) yes
C3 . C4 . 1.410(8) yes
C3 . H31 . 0.914 no
C4 . C5 . 1.370(7) yes
C4 . C8 . 1.517(7) yes
C5 . C6 . 1.406(7) yes
C5 . H51 . 0.927 no
C6 . C9 . 1.493(7) yes
C7 . H71 . 0.934 no
C7 . H72 . 0.954 no
C7 . H73 . 0.950 no
C8 . H81 . 0.958 no
C8 . H82 . 0.967 no
C8 . H83 . 0.955 no
C9 . H91 . 0.958 no
C9 . H92 . 0.965 no
C9 . H93 . 0.957 no
C10 . C11 . 1.515(8) yes
C10 . C12 . 1.524(9) yes
C10 . H101 . 0.961 no
C11 . H111 . 0.963 no
C11 . H112 . 0.959 no
C11 . H113 . 0.953 no
C12 . H121 . 0.957 no
C12 . H122 . 0.964 no
C12 . H123 . 0.958 no
C13 . C14 . 1.539(8) yes
C13 . C15 . 1.507(9) yes
C13 . H131 . 0.972 no
C14 . H141 . 0.956 no
C14 . H142 . 0.957 no
C14 . H143 . 0.970 no
C15 . H151 . 0.961 no
C15 . H152 . 0.951 no
C15 . H153 . 0.960 no
C16 . C17 . 1.397(7) yes
C16 . C21 . 1.413(8) yes
C17 . C18 . 1.407(7) yes
C17 . C22 . 1.504(9) yes
C18 . C19 . 1.368(9) yes
C18 . H181 . 0.926 no
C19 . C20 . 1.388(9) yes
C19 . C23 . 1.495(8) yes
C20 . C21 . 1.391(8) yes
C20 . H201 . 0.919 no
C21 . C24 . 1.500(8) yes
C22 . H221 . 0.950 no
C22 . H222 . 0.949 no
C22 . H223 . 0.944 no
C23 . H231 . 0.957 no
C23 . H232 . 0.951 no
C23 . H233 . 0.956 no
C24 . H241 . 0.957 no
C24 . H242 . 0.968 no
C24 . H243 . 0.954 no
C25 . C26 . 1.531(7) yes
C25 . C27 . 1.538(7) yes
C25 . H251 . 0.968 no
C26 . H261 . 0.959 no
C26 . H262 . 0.951 no
C26 . H263 . 0.956 no
C27 . H271 . 0.958 no
C27 . H272 . 0.960 no
C27 . H273 . 0.962 no
C28 . C29 . 1.509(7) yes
C28 . C30 . 1.534(8) yes
C28 . H281 . 0.959 no
C29 . H291 . 0.952 no
C29 . H292 . 0.952 no
C29 . H293 . 0.957 no
C30 . H301 . 0.955 no
C30 . H302 . 0.951 no
C30 . H303 . 0.970 no
C31 . C32 . 1.434(7) yes
C31 . C36 . 1.379(8) yes
C32 . C33 . 1.397(6) yes
C32 . C37 . 1.498(7) yes
C33 . C34 . 1.362(8) yes
C33 . H331 . 0.935 no
C34 . C35 . 1.400(7) yes
C34 . C38 . 1.531(7) yes
C35 . C36 . 1.397(6) yes
C35 . H351 . 0.916 no
C36 . C39 . 1.509(7) yes
C37 . H371 . 0.960 no
C37 . H372 . 0.949 no
C37 . H373 . 0.964 no
C38 . H381 . 0.977 no
C38 . H382 . 0.969 no
C38 . H383 . 0.966 no
C39 . H391 . 0.940 no
C39 . H392 . 0.948 no
C39 . H393 . 0.948 no
C40 . C41 . 1.553(9) yes
C40 . C42 . 1.542(9) yes
C40 . H401 . 0.980 no
C41 . H411 . 0.961 no
C41 . H412 . 0.961 no
C41 . H413 . 0.967 no
C42 . H421 . 0.963 no
C42 . H422 . 0.964 no
C42 . H423 . 0.958 no
C43 . C44 . 1.542(8) yes
C43 . C45 . 1.531(8) yes
C43 . H431 . 0.982 no
C44 . H441 . 0.966 no
C44 . H442 . 0.954 no
C44 . H443 . 0.960 no
C45 . H451 . 0.963 no
C45 . H452 . 0.966 no
C45 . H453 . 0.964 no
C46 . C47 . 1.516(7) yes
C46 . H461 . 0.971 no
C46 . H462 . 0.954 no
C47 . C48 . 1.527(9) yes
C47 . H471 . 0.963 no
C47 . H472 . 0.975 no
C48 . C49 . 1.520(9) yes
C48 . H481 . 0.970 no
C48 . H482 . 0.980 no
C49 . H491 . 0.975 no
C49 . H492 . 0.964 no
C50 . C51 . 1.488(10) yes
C50 . H501 . 0.969 no
C50 . H502 . 0.986 no
C51 . H511 . 0.980 no
C51 . H512 . 0.973 no
C51 . H513 . 0.964 no
C52 . C53 . 1.476(8) yes
C52 . H521 . 0.985 no
C52 . H522 . 0.993 no
C53 . H531 . 0.975 no
C53 . H532 . 0.980 no
C53 . H533 . 0.979 no
C101 . C102 . 1.416(7) yes
C101 . C106 . 1.399(7) yes
C102 . C103 . 1.401(7) yes
C102 . C107 . 1.476(7) yes
C103 . C104 . 1.356(8) yes
C103 . H1031 . 0.919 no
C104 . C105 . 1.357(8) yes
C104 . C108 . 1.520(7) yes
C105 . C106 . 1.408(7) yes
C105 . H1051 . 0.953 no
C106 . C109 . 1.500(8) yes
C107 . H1071 . 0.960 no
C107 . H1072 . 0.962 no
C107 . H1073 . 0.959 no
C108 . H1081 . 0.955 no
C108 . H1082 . 0.960 no
C108 . H1083 . 0.968 no
C109 . H1091 . 0.958 no
C109 . H1092 . 0.983 no
C109 . H1093 . 0.959 no
C110 . C111 . 1.551(9) yes
C110 . C112 . 1.533(8) yes
C110 . H1101 . 0.985 no
C111 . H1111 . 0.973 no
C111 . H1112 . 0.968 no
C111 . H1113 . 0.955 no
C112 . H1121 . 0.949 no
C112 . H1122 . 0.964 no
C112 . H1123 . 0.955 no
C113 . C114 . 1.538(9) yes
C113 . C115 . 1.532(8) yes
C113 . H1131 . 0.947 no
C114 . H1141 . 0.963 no
C114 . H1142 . 0.958 no
C114 . H1143 . 0.960 no
C115 . H1151 . 0.962 no
C115 . H1152 . 0.961 no
C115 . H1153 . 0.952 no
C116 . C117 . 1.428(8) yes
C116 . C121 . 1.405(8) yes
C117 . C118 . 1.394(8) yes
C117 . C122 . 1.486(8) yes
C118 . C119 . 1.371(9) yes
C118 . H1181 . 0.933 no
C119 . C120 . 1.365(9) yes
C119 . C123 . 1.529(8) yes
C120 . C121 . 1.398(8) yes
C120 . H1201 . 0.919 no
C121 . C124 . 1.527(9) yes
C122 . H1221 . 0.951 no
C122 . H1222 . 0.960 no
C122 . H1223 . 0.947 no
C123 . H1231 . 0.959 no
C123 . H1232 . 0.961 no
C123 . H1233 . 0.955 no
C124 . H1241 . 0.962 no
C124 . H1242 . 0.960 no
C124 . H1243 . 0.959 no
C125 . C126 . 1.543(7) yes
C125 . C127 . 1.537(8) yes
C125 . H1251 . 0.960 no
C126 . H1261 . 0.957 no
C126 . H1262 . 0.950 no
C126 . H1263 . 0.957 no
C127 . H1271 . 0.959 no
C127 . H1272 . 0.968 no
C127 . H1273 . 0.961 no
C128 . C129 . 1.542(8) yes
C128 . C130 . 1.533(8) yes
C128 . H1281 . 0.983 no
C129 . H1291 . 0.959 no
C129 . H1292 . 0.963 no
C129 . H1293 . 0.972 no
C130 . H1301 . 0.951 no
C130 . H1302 . 0.973 no
C130 . H1303 . 0.959 no
C131 . C132 . 1.413(6) yes
C131 . C136 . 1.417(7) yes
C132 . C133 . 1.403(6) yes
C132 . C137 . 1.488(7) yes
C133 . C134 . 1.368(7) yes
C133 . H1331 . 0.927 no
C134 . C135 . 1.403(6) yes
C134 . C138 . 1.514(6) yes
C135 . C136 . 1.405(6) yes
C135 . H1351 . 0.949 no
C136 . C139 . 1.491(6) yes
C137 . H1371 . 0.979 no
C137 . H1372 . 0.950 no
C137 . H1373 . 0.946 no
C138 . H1381 . 0.968 no
C138 . H1382 . 0.975 no
C138 . H1383 . 0.965 no
C139 . H1391 . 0.959 no
C139 . H1392 . 0.953 no
C139 . H1393 . 0.950 no
C140 . C141 . 1.523(8) yes
C140 . C142 . 1.508(8) yes
C140 . H1401 . 0.980 no
C141 . H1411 . 0.978 no
C141 . H1412 . 0.957 no
C141 . H1413 . 0.961 no
C142 . H1421 . 0.956 no
C142 . H1422 . 0.966 no
C142 . H1423 . 0.953 no
C143 . C144 . 1.513(8) yes
C143 . C145 . 1.550(8) yes
C143 . H1431 . 0.976 no
C144 . H1441 . 0.945 no
C144 . H1442 . 0.945 no
C144 . H1443 . 0.955 no
C145 . H1451 . 0.962 no
C145 . H1452 . 0.974 no
C145 . H1453 . 0.965 no
C146 . C147 . 1.526(9) yes
C146 . H1461 . 0.963 no
C146 . H1462 . 0.966 no
C147 . C148 . 1.527(9) yes
C147 . H1471 . 0.972 no
C147 . H1472 . 0.980 no
C148 . C149 . 1.500(8) yes
C148 . H1481 . 0.987 no
C148 . H1482 . 0.979 no
C149 . H1491 . 0.971 no
C149 . H1492 . 0.976 no
C150 . C151 . 1.42(2) yes
C150 . H1501 . 0.964 no
C150 . H1502 . 0.959 no
C151 . H1511 . 0.950 no
C151 . H1512 . 0.949 no
C151 . H1513 . 0.948 no
C152 . C153 . 1.413(12) yes
C152 . H1521 . 0.971 no
C152 . H1522 . 0.965 no
C153 . H1531 . 0.976 no
C153 . H1532 . 0.982 no
C153 . H1533 . 0.981 no
