# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3H2

_audit_creation_date             2014-09-22T16:52:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C26 H36 N2 O2'
_chemical_formula_weight         408.56

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'


_cell_length_a                   5.3824(3)
_cell_length_b                   7.5543(3)
_cell_length_c                   13.7185(7)
_cell_angle_alpha                84.481(4)
_cell_angle_beta                 81.449(5)
_cell_angle_gamma                83.467(4)
_cell_volume                     546.23(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             222
_exptl_absorpt_coefficient_mu    0.607
_cell_oxdiff_measurement_reflns_used 2727
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_absorpt_correction_T_min  0.62284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_environment      air
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            3975
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_theta_min         5.915
_diffrn_reflns_theta_max         71.933
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   mixed

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
 ?
;
_reflns_number_total             2122
_reflns_number_gt                1948
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1518
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_number_reflns         2122
_refine_ls_number_parameters     142
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0986P)²+0.0809P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 0.50391(18) 0.72169(13) 0.84248(6) 0.0242(3) Uani d 1 . . O
N1 0.17147(19) 1.01197(14) 0.86833(7) 0.0198(3) Uani d 1 . . N
C1 0.4685(2) 0.74307(16) 0.74471(9) 0.0200(3) Uani d 1 . . C
C2 0.6418(3) 0.64925(17) 0.67689(10) 0.0222(3) Uani d 1 . . C
C3 0.6043(3) 0.66940(16) 0.57752(9) 0.0235(3) Uani d 1 . . C
H3 0.7218 0.6071 0.5308 0.028 Uiso calc 1 . . H
C4 0.4019(3) 0.77693(17) 0.54482(9) 0.0233(3) Uani d 1 . . C
C5 0.2328(2) 0.86876(17) 0.61431(9) 0.0226(3) Uani d 1 . . C
H5 0.0935 0.9435 0.5931 0.027 Uiso calc 1 . . H
C6 0.2629(2) 0.85365(17) 0.71405(9) 0.0204(3) Uani d 1 . . C
C7 0.8544(3) 0.52308(18) 0.71181(10) 0.0275(3) Uani d 1 . . C
H7A 0.9256 0.5772 0.7622 0.041 Uiso calc 1 . . H
H7B 0.9859 0.4996 0.6557 0.041 Uiso calc 1 . . H
H7C 0.7897 0.4104 0.7402 0.041 Uiso calc 1 . . H
C8 0.3619(3) 0.79517(19) 0.43746(9) 0.0288(3) Uani d 1 . . C
H8A 0.4933 0.7185 0.3997 0.043 Uiso calc 1 . . H
H8B 0.3707 0.9199 0.4111 0.043 Uiso calc 1 . . H
H8C 0.1956 0.759 0.432 0.043 Uiso calc 1 . . H
C9 0.0635(2) 0.94482(18) 0.78804(9) 0.0232(3) Uani d 1 . . C
H9A -0.0298 1.046 0.7531 0.028 Uiso calc 1 . . H
H9B -0.0586 0.859 0.817 0.028 Uiso calc 1 . . H
C10 -0.0209(2) 1.06341(16) 0.95401(8) 0.0201(3) Uani d 1 . . C
H10 -0.194 1.0562 0.9374 0.024 Uiso calc 1 . . H
C11 0.0139(3) 1.25905(17) 0.96588(10) 0.0258(3) Uani d 1 . . C
H11A -0.102 1.3421 0.9292 0.031 Uiso calc 1 . . H
H11B -0.0167 1.2841 1.0364 0.031 Uiso calc 1 . . H
C12 0.2889(3) 1.27583(18) 0.92213(10) 0.0270(3) Uani d 1 . . C
H12A 0.3187 1.4019 0.9019 0.032 Uiso calc 1 . . H
H12B 0.4056 1.2252 0.9694 0.032 Uiso calc 1 . . H
C13 0.3171(2) 1.16609(17) 0.83324(9) 0.0232(3) Uani d 1 . . C
H13A 0.2475 1.2366 0.7771 0.028 Uiso calc 1 . . H
H13B 0.4969 1.1256 0.8121 0.028 Uiso calc 1 . . H
H1 0.396(4) 0.816(3) 0.8677(17) 0.049(6) Uiso d 1 . . H



#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O1 C1 . 1.3744(15) ?
N1 C9 . 1.4742(16) ?
N1 C13 . 1.4798(17) ?
N1 C10 . 1.4964(15) ?
C1 C2 . 1.3985(18) ?
C1 C6 . 1.4002(18) ?
C2 C3 . 1.3989(18) ?
C2 C7 . 1.5081(18) ?
C3 C4 . 1.3863(19) ?
C4 C5 . 1.3943(18) ?
C4 C8 . 1.5110(17) ?
C5 C6 . 1.3938(17) ?
C6 C9 . 1.5160(16) ?
C10 C10 2_577 1.537(2) ?
C10 C11 . 1.5377(18) ?
C11 C12 . 1.5270(19) ?
C12 C13 . 1.5191(18) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 N1 C13 112.22(10) . . ?
C9 N1 C10 113.69(10) . . ?
C13 N1 C10 108.51(9) . . ?
O1 C1 C2 118.11(11) . . ?
O1 C1 C6 120.96(11) . . ?
C2 C1 C6 120.92(12) . . ?
C1 C2 C3 118.15(12) . . ?
C1 C2 C7 120.30(12) . . ?
C3 C2 C7 121.47(12) . . ?
C4 C3 C2 122.38(12) . . ?
C3 C4 C5 118.02(11) . . ?
C3 C4 C8 121.75(12) . . ?
C5 C4 C8 120.23(12) . . ?
C6 C5 C4 121.70(12) . . ?
C5 C6 C1 118.83(11) . . ?
C5 C6 C9 119.76(11) . . ?
C1 C6 C9 121.25(11) . . ?
N1 C9 C6 112.69(10) . . ?
N1 C10 C10 109.93(11) . 2_577 ?
N1 C10 C11 104.77(10) . . ?
C10 C10 C11 113.58(13) 2_577 . ?
C12 C11 C10 103.66(10) . . ?
C13 C12 C11 101.57(11) . . ?
N1 C13 C12 104.54(10) . . ?
_database_code_depnum_ccdc_archive 'CCDC 1027438'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Zr(1)(OiPr)2

_audit_creation_date             2014-09-23T15:56:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C32 H48 N2 O4 Zr'
_chemical_formula_weight         615.94

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+1/4'
'-x, -y, z+1/2'
'y, -x, z+3/4'

_cell_length_a                   10.40580(10)
_cell_length_b                   10.40580(10)
_cell_length_c                   28.7670(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3114.91(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    3.181
_exptl_crystal_description       irregular
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_absorpt_correction_T_min  0.84777
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      150(2)
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            4868
_diffrn_reflns_theta_min         4.249
_diffrn_reflns_theta_max         71.855
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   geom

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refined as a 2-component twin with pseudo merhedral twinning about
the 1 1 0 direction (56:44).
;
_twin_individual_twin_lattice_type pmt
_reflns_number_total             4868
_reflns_number_gt                4831
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.1914
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.094
_refine_ls_number_reflns         4868
_refine_ls_number_parameters     361
_refine_ls_number_restraints     13
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1534P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.239
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.13
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 
;
 Flack x determined using 1677 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.02(2)
_chemical_absolute_configuration ad
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zr01 0.27138(9) 0.15035(10) 0.84527(3) 0.0198(2) Uani d 1 . . Zr
O1 0.4173(9) 0.1371(11) 0.8014(4) 0.031(2) Uani d 1 . . O
N1 0.1836(10) 0.3360(9) 0.8035(4) 0.017(2) Uani d 1 . . N
C1 0.5526(14) 0.1270(14) 0.7939(5) 0.030(3) Uani d 1 . . C
H1 0.5666 0.0689 0.7667 0.036 Uiso calc 1 . . H
O2 0.2818(10) 0.0030(11) 0.8862(3) 0.029(2) Uani d 1 . . O
N2 0.0946(9) 0.2410(9) 0.8899(4) 0.0148(19) Uani d 1 . . N
C2 0.6035(16) 0.2581(15) 0.7814(6) 0.041(4) Uani d 1 . . C
H2A 0.558 0.2904 0.7539 0.061 Uiso calc 1 . . H
H2B 0.6956 0.252 0.7745 0.061 Uiso calc 1 . . H
H2C 0.5902 0.3171 0.8075 0.061 Uiso calc 1 . . H
O3 0.1370(9) 0.0655(9) 0.8021(3) 0.0242(19) Uani d 1 . . O
C3 0.6153(15) 0.0676(15) 0.8349(7) 0.046(5) Uani d 1 . . C
H3A 0.6115 0.1272 0.8613 0.07 Uiso calc 1 . . H
H3B 0.7053 0.0486 0.8276 0.07 Uiso calc 1 . . H
H3C 0.5706 -0.0122 0.843 0.07 Uiso calc 1 . . H
O4 0.3599(8) 0.2809(10) 0.8886(3) 0.0244(19) Uani d 1 . . O
C4 0.2813(15) -0.1016(16) 0.9167(5) 0.034(3) Uani d 1 . . C
H4 0.2207 -0.0839 0.9429 0.041 Uiso calc 1 . . H
C5 0.2388(18) -0.2185(17) 0.8915(7) 0.047(4) Uani d 1 . . C
H5A 0.1493 -0.2081 0.8817 0.071 Uiso calc 1 . . H
H5B 0.2459 -0.2933 0.9121 0.071 Uiso calc 1 . . H
H5C 0.2934 -0.2314 0.8641 0.071 Uiso calc 1 . . H
C6 0.4164(17) -0.1167(18) 0.9357(7) 0.043(4) Uani d 1 . . C
H6A 0.4754 -0.1367 0.9102 0.065 Uiso calc 1 . . H
H6B 0.4179 -0.1867 0.9585 0.065 Uiso calc 1 . . H
H6C 0.4431 -0.0365 0.9507 0.065 Uiso calc 1 . . H
C7 0.0500(12) 0.0907(12) 0.7694(4) 0.019(2) Uani d 1 . . C
C8 -0.0482(14) 0.0022(14) 0.7607(5) 0.027(3) Uani d 1 . . C
C9 -0.1378(14) 0.0353(12) 0.7271(5) 0.027(3) Uani d 1 . . C
H9 -0.2059 -0.0233 0.7213 0.032 Uiso calc 1 . . H
C10 -0.1351(13) 0.1476(14) 0.7014(4) 0.024(3) Uani d 1 . . C
C11 -0.0329(11) 0.2319(13) 0.7105(4) 0.020(2) Uani d 1 . . C
H11 -0.0263 0.3093 0.6931 0.024 Uiso calc 1 . . H
C12 0.0601(13) 0.2048(13) 0.7445(5) 0.023(3) Uani d 1 . . C
C13 -0.0541(15) -0.1175(13) 0.7875(5) 0.030(3) Uani d 1 . . C
H13A 0.0264 -0.1652 0.7835 0.045 Uiso calc 1 . . H
H13B -0.126 -0.1699 0.7764 0.045 Uiso calc 1 . . H
H13C -0.0664 -0.0975 0.8205 0.045 Uiso calc 1 . . H
C14 -0.2359(15) 0.1764(16) 0.6644(6) 0.037(3) Uani d 1 . . C
H14A -0.2401 0.1048 0.6423 0.055 Uiso calc 1 . . H
H14B -0.2124 0.2553 0.6478 0.055 Uiso calc 1 . . H
H14C -0.3199 0.1877 0.6792 0.055 Uiso calc 1 . . H
C15 0.1677(13) 0.2995(12) 0.7528(4) 0.022(3) Uani d 1 . . C
H15A 0.1507 0.3783 0.7344 0.026 Uiso calc 1 . . H
H15B 0.2492 0.2619 0.7414 0.026 Uiso calc 1 . . H
C33 0.2671(15) 0.4528(15) 0.8035(5) 0.031(3) Uani d 1 . . C
H33A 0.3379 0.4432 0.7807 0.038 Uiso calc 1 . . H
H33B 0.3046 0.4673 0.8347 0.038 Uiso calc 1 . . H
C17 0.1797(14) 0.5643(13) 0.7899(5) 0.029(3) Uani d 1 . . C
H17A 0.1796 0.5766 0.7558 0.035 Uiso calc 1 . . H
H17B 0.2084 0.645 0.8049 0.035 Uiso calc 1 . . H
C18 0.0457(14) 0.5258(14) 0.8072(5) 0.026(3) Uani d 1 . . C
H18A -0.0185 0.5339 0.782 0.031 Uiso calc 1 . . H
H18B 0.0189 0.5808 0.8336 0.031 Uiso calc 1 . . H
C19 0.0588(13) 0.3850(12) 0.8227(5) 0.022(3) Uani d 1 . . C
H19 -0.0137 0.3337 0.8094 0.026 Uiso calc 1 . . H
C20 0.0581(12) 0.3725(11) 0.8758(4) 0.016(2) Uani d 1 . . C
H20 0.1207 0.4351 0.8893 0.019 Uiso calc 1 . . H
C21 -0.0751(13) 0.3984(13) 0.8960(5) 0.023(3) Uani d 1 . . C
H21A -0.1223 0.4625 0.8771 0.027 Uiso calc 1 . . H
H21B -0.0695 0.4293 0.9284 0.027 Uiso calc 1 . . H
C22 -0.1399(13) 0.2657(17) 0.8934(6) 0.035(3) Uani d 1 . . C
H22A -0.2008 0.2619 0.8671 0.042 Uiso calc 1 . . H
H22B -0.1872 0.2472 0.9225 0.042 Uiso calc 1 . . H
C23 -0.0291(12) 0.1680(13) 0.8865(5) 0.025(3) Uani d 1 . . C
H23A -0.0327 0.1005 0.9107 0.03 Uiso calc 1 . . H
H23B -0.0363 0.1264 0.8556 0.03 Uiso calc 1 . . H
C24 0.1333(12) 0.2420(13) 0.9415(4) 0.021(2) Uani d 1 . . C
H24A 0.0557 0.2588 0.9605 0.025 Uiso calc 1 . . H
H24B 0.1657 0.1556 0.9499 0.025 Uiso calc 1 . . H
C25 0.2331(13) 0.3390(13) 0.9535(4) 0.024(2) Uani d 1 . . C
C26 0.2146(12) 0.4172(13) 0.9919(5) 0.024(3) Uani d 1 . . C
H26 0.1383 0.4091 1.0098 0.029 Uiso calc 1 . . H
C27 0.3070(15) 0.5076(14) 1.0045(6) 0.031(3) Uani d 1 . . C
C28 0.4132(15) 0.5217(15) 0.9766(5) 0.033(3) Uani d 1 . . C
H28 0.4741 0.5863 0.9843 0.04 Uiso calc 1 . . H
C29 0.4357(14) 0.4468(14) 0.9380(5) 0.026(3) Uani d 1 . . C
C30 0.3440(13) 0.3511(14) 0.9261(4) 0.024(3) Uani d 1 . . C
C31 0.5536(14) 0.4606(16) 0.9084(6) 0.039(4) Uani d 1 . . C
H31A 0.6084 0.3848 0.9122 0.058 Uiso calc 1 . . H
H31B 0.6011 0.5376 0.9178 0.058 Uiso calc 1 . . H
H31C 0.5282 0.4686 0.8757 0.058 Uiso calc 1 . . H
C32 0.290(2) 0.5893(19) 1.0477(6) 0.047(4) Uani d 1 . . C
H32A 0.2951 0.5344 1.0754 0.071 Uiso calc 1 . . H
H32B 0.2068 0.6323 1.0467 0.071 Uiso calc 1 . . H
H32C 0.3589 0.6539 1.049 0.071 Uiso calc 1 . . H



#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Zr01 O2 . 1.937(10) ?
Zr01 O1 . 1.979(9) ?
Zr01 O4 . 2.061(10) ?
Zr01 O3 . 2.068(9) ?
Zr01 N2 . 2.434(9) ?
Zr01 N1 . 2.451(10) ?
O1 C1 . 1.428(16) ?
N1 C33 . 1.494(16) ?
N1 C19 . 1.500(17) ?
N1 C15 . 1.518(16) ?
C1 C3 . 1.48(2) ?
C1 C2 . 1.51(2) ?
C1 H1 . 1 ?
O2 C4 . 1.398(19) ?
N2 C20 . 1.477(13) ?
N2 C23 . 1.498(15) ?
N2 C24 . 1.537(16) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
O3 C7 . 1.331(15) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
O4 C30 . 1.314(16) ?
C4 C5 . 1.48(2) ?
C4 C6 . 1.52(2) ?
C4 H4 . 1 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 C12 . 1.390(18) ?
C7 C8 . 1.399(19) ?
C8 C9 . 1.39(2) ?
C8 C13 . 1.466(19) ?
C9 C10 . 1.38(2) ?
C9 H9 . 0.95 ?
C10 C11 . 1.404(18) ?
C10 C14 . 1.524(18) ?
C11 C12 . 1.406(18) ?
C11 H11 . 0.95 ?
C12 C15 . 1.511(19) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C33 C17 . 1.52(2) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C17 C18 . 1.53(2) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 C19 . 1.537(18) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 C20 . 1.534(16) ?
C19 H19 . 1 ?
C20 C21 . 1.527(17) ?
C20 H20 . 1 ?
C21 C22 . 1.54(2) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.55(2) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.489(19) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.386(19) ?
C25 C30 . 1.403(19) ?
C26 C27 . 1.39(2) ?
C26 H26 . 0.95 ?
C27 C28 . 1.38(2) ?
C27 C32 . 1.51(2) ?
C28 C29 . 1.38(2) ?
C28 H28 . 0.95 ?
C29 C30 . 1.421(19) ?
C29 C31 . 1.50(2) ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zr01 O1 106.8(4) . . ?
O2 Zr01 O4 97.4(5) . . ?
O1 Zr01 O4 95.1(4) . . ?
O2 Zr01 O3 93.7(4) . . ?
O1 Zr01 O3 96.1(4) . . ?
O4 Zr01 O3 161.2(3) . . ?
O2 Zr01 N2 91.6(4) . . ?
O1 Zr01 N2 160.6(4) . . ?
O4 Zr01 N2 76.3(3) . . ?
O3 Zr01 N2 88.4(4) . . ?
O2 Zr01 N1 160.5(4) . . ?
O1 Zr01 N1 91.6(4) . . ?
O4 Zr01 N1 86.8(4) . . ?
O3 Zr01 N1 77.9(4) . . ?
N2 Zr01 N1 70.8(3) . . ?
C1 O1 Zr01 149.1(10) . . ?
C33 N1 C19 103.2(10) . . ?
C33 N1 C15 105.4(9) . . ?
C19 N1 C15 110.1(10) . . ?
C33 N1 Zr01 115.2(9) . . ?
C19 N1 Zr01 114.2(7) . . ?
C15 N1 Zr01 108.3(7) . . ?
O1 C1 C3 110.2(13) . . ?
O1 C1 C2 108.4(13) . . ?
C3 C1 C2 114.4(14) . . ?
O1 C1 H1 107.9 . . ?
C3 C1 H1 107.9 . . ?
C2 C1 H1 107.9 . . ?
C4 O2 Zr01 176.3(10) . . ?
C20 N2 C23 103.4(10) . . ?
C20 N2 C24 109.1(9) . . ?
C23 N2 C24 107.0(9) . . ?
C20 N2 Zr01 114.1(7) . . ?
C23 N2 Zr01 114.7(7) . . ?
C24 N2 Zr01 108.3(7) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 O3 Zr01 143.1(9) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C30 O4 Zr01 143.8(9) . . ?
O2 C4 C5 109.4(13) . . ?
O2 C4 C6 107.6(14) . . ?
C5 C4 C6 111.5(14) . . ?
O2 C4 H4 109.4 . . ?
C5 C4 H4 109.4 . . ?
C6 C4 H4 109.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C12 118.7(12) . . ?
O3 C7 C8 119.6(12) . . ?
C12 C7 C8 121.7(12) . . ?
C9 C8 C7 116.9(13) . . ?
C9 C8 C13 123.3(13) . . ?
C7 C8 C13 119.7(12) . . ?
C10 C9 C8 124.7(14) . . ?
C10 C9 H9 117.7 . . ?
C8 C9 H9 117.7 . . ?
C9 C10 C11 116.4(12) . . ?
C9 C10 C14 121.7(14) . . ?
C11 C10 C14 121.9(13) . . ?
C10 C11 C12 121.7(12) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C11 118.6(12) . . ?
C7 C12 C15 122.2(12) . . ?
C11 C12 C15 119.2(12) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 N1 113.3(10) . . ?
C12 C15 H15A 108.9 . . ?
N1 C15 H15A 108.9 . . ?
C12 C15 H15B 108.9 . . ?
N1 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N1 C33 C17 105.8(11) . . ?
N1 C33 H33A 110.6 . . ?
C17 C33 H33A 110.6 . . ?
N1 C33 H33B 110.6 . . ?
C17 C33 H33B 110.6 . . ?
H33A C33 H33B 108.7 . . ?
C33 C17 C18 105.1(11) . . ?
C33 C17 H17A 110.7 . . ?
C18 C17 H17A 110.7 . . ?
C33 C17 H17B 110.7 . . ?
C18 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
C17 C18 C19 105.2(11) . . ?
C17 C18 H18A 110.7 . . ?
C19 C18 H18A 110.7 . . ?
C17 C18 H18B 110.7 . . ?
C19 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
N1 C19 C20 109.9(11) . . ?
N1 C19 C18 107.1(11) . . ?
C20 C19 C18 111.7(11) . . ?
N1 C19 H19 109.4 . . ?
C20 C19 H19 109.4 . . ?
C18 C19 H19 109.4 . . ?
N2 C20 C21 107.0(10) . . ?
N2 C20 C19 110.6(10) . . ?
C21 C20 C19 111.5(11) . . ?
N2 C20 H20 109.2 . . ?
C21 C20 H20 109.2 . . ?
C19 C20 H20 109.2 . . ?
C20 C21 C22 102.8(10) . . ?
C20 C21 H21A 111.2 . . ?
C22 C21 H21A 111.2 . . ?
C20 C21 H21B 111.2 . . ?
C22 C21 H21B 111.2 . . ?
H21A C21 H21B 109.1 . . ?
C21 C22 C23 105.6(11) . . ?
C21 C22 H22A 110.6 . . ?
C23 C22 H22A 110.6 . . ?
C21 C22 H22B 110.6 . . ?
C23 C22 H22B 110.6 . . ?
H22A C22 H22B 108.7 . . ?
N2 C23 C22 107.3(11) . . ?
N2 C23 H23A 110.2 . . ?
C22 C23 H23A 110.2 . . ?
N2 C23 H23B 110.2 . . ?
C22 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
C25 C24 N2 114.3(10) . . ?
C25 C24 H24A 108.7 . . ?
N2 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
N2 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 C30 120.6(13) . . ?
C26 C25 C24 119.1(12) . . ?
C30 C25 C24 120.3(12) . . ?
C25 C26 C27 120.6(13) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 118.3(13) . . ?
C28 C27 C32 120.7(16) . . ?
C26 C27 C32 120.9(16) . . ?
C27 C28 C29 123.2(14) . . ?
C27 C28 H28 118.4 . . ?
C29 C28 H28 118.4 . . ?
C28 C29 C30 118.5(14) . . ?
C28 C29 C31 122.9(14) . . ?
C30 C29 C31 118.6(13) . . ?
O4 C30 C25 121.0(12) . . ?
O4 C30 C29 120.2(13) . . ?
C25 C30 C29 118.7(13) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr01 O1 C1 C3 25(3) . . . . ?
Zr01 O1 C1 C2 -101(2) . . . . ?
Zr01 O3 C7 C12 21(2) . . . . ?
Zr01 O3 C7 C8 -159.1(11) . . . . ?
O3 C7 C8 C9 178.4(11) . . . . ?
C12 C7 C8 C9 -2.1(19) . . . . ?
O3 C7 C8 C13 -0.2(19) . . . . ?
C12 C7 C8 C13 179.3(12) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
C13 C8 C9 C10 179.8(14) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C8 C9 C10 C14 178.9(13) . . . . ?
C9 C10 C11 C12 -1.3(19) . . . . ?
C14 C10 C11 C12 -179.8(12) . . . . ?
O3 C7 C12 C11 -179.2(11) . . . . ?
C8 C7 C12 C11 1.2(18) . . . . ?
O3 C7 C12 C15 1.2(18) . . . . ?
C8 C7 C12 C15 -178.4(12) . . . . ?
C10 C11 C12 C7 0.5(19) . . . . ?
C10 C11 C12 C15 -179.8(12) . . . . ?
C7 C12 C15 N1 -51.5(17) . . . . ?
C11 C12 C15 N1 128.8(12) . . . . ?
C33 N1 C15 C12 -165.4(11) . . . . ?
C19 N1 C15 C12 -54.7(13) . . . . ?
Zr01 N1 C15 C12 70.9(12) . . . . ?
C19 N1 C33 C17 -37.6(13) . . . . ?
C15 N1 C33 C17 78.0(13) . . . . ?
Zr01 N1 C33 C17 -162.7(8) . . . . ?
N1 C33 C17 C18 29.0(14) . . . . ?
C33 C17 C18 C19 -8.9(14) . . . . ?
C33 N1 C19 C20 -89.7(12) . . . . ?
C15 N1 C19 C20 158.2(10) . . . . ?
Zr01 N1 C19 C20 36.0(11) . . . . ?
C33 N1 C19 C18 31.8(13) . . . . ?
C15 N1 C19 C18 -80.3(11) . . . . ?
Zr01 N1 C19 C18 157.5(8) . . . . ?
C17 C18 C19 N1 -14.1(13) . . . . ?
C17 C18 C19 C20 106.4(13) . . . . ?
C23 N2 C20 C21 38.0(12) . . . . ?
C24 N2 C20 C21 -75.6(11) . . . . ?
Zr01 N2 C20 C21 163.2(7) . . . . ?
C23 N2 C20 C19 -83.7(12) . . . . ?
C24 N2 C20 C19 162.8(10) . . . . ?
Zr01 N2 C20 C19 41.5(12) . . . . ?
N1 C19 C20 N2 -50.8(14) . . . . ?
C18 C19 C20 N2 -169.6(10) . . . . ?
N1 C19 C20 C21 -169.8(9) . . . . ?
C18 C19 C20 C21 71.5(14) . . . . ?
N2 C20 C21 C22 -34.2(13) . . . . ?
C19 C20 C21 C22 86.8(13) . . . . ?
C20 C21 C22 C23 16.6(14) . . . . ?
C20 N2 C23 C22 -26.4(13) . . . . ?
C24 N2 C23 C22 88.7(12) . . . . ?
Zr01 N2 C23 C22 -151.2(9) . . . . ?
C21 C22 C23 N2 5.6(15) . . . . ?
C20 N2 C24 C25 -52.9(13) . . . . ?
C23 N2 C24 C25 -164.1(11) . . . . ?
Zr01 N2 C24 C25 71.8(11) . . . . ?
N2 C24 C25 C26 132.4(12) . . . . ?
N2 C24 C25 C30 -47.4(16) . . . . ?
C30 C25 C26 C27 -1(2) . . . . ?
C24 C25 C26 C27 179.0(12) . . . . ?
C25 C26 C27 C28 3(2) . . . . ?
C25 C26 C27 C32 -177.2(13) . . . . ?
C26 C27 C28 C29 -3(2) . . . . ?
C32 C27 C28 C29 177.4(15) . . . . ?
C27 C28 C29 C30 1(2) . . . . ?
C27 C28 C29 C31 -178.4(14) . . . . ?
Zr01 O4 C30 C25 7(2) . . . . ?
Zr01 O4 C30 C29 -169.5(11) . . . . ?
C26 C25 C30 O4 -177.3(12) . . . . ?
C24 C25 C30 O4 2.5(19) . . . . ?
C26 C25 C30 C29 -1(2) . . . . ?
C24 C25 C30 C29 178.6(12) . . . . ?
C28 C29 C30 O4 177.6(12) . . . . ?
C31 C29 C30 O4 -3(2) . . . . ?
C28 C29 C30 C25 1(2) . . . . ?
C31 C29 C30 C25 -179.3(13) . . . . ?
_database_code_depnum_ccdc_archive 'CCDC 1027439'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Zr(3)(OiPr)2

_audit_creation_date             2014-09-30T17:10:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C32 H48 N2 O4 Zr'
_chemical_formula_weight         615.94

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.1370(6)
_cell_length_b                   13.4859(5)
_cell_length_c                   16.7232(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.392(4)
_cell_angle_gamma                90
_cell_volume                     3125.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_description       needle
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    3.170
_exptl_absorpt_correction_T_min  0.64937
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      150(2)
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            13198
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_theta_min         4.575
_diffrn_reflns_theta_max         71.752
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   geom

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Two coordinated propan-2-olate molecules C1 C2 C3 and C4 C5 C6 are disordered
over two positions (C1a C2a C3a and C4a C5a C6a).  Anisotropic refinement of
these atoms results in unreasonable displacement parameters due to large 
thermal motions of the atoms.  The ISOR restraint was therefore applied to
these atoms in the refinement.  The relative occupancies of these two 
positions were allowed to freely refine to 52:48 and 60:40, respectively.
;
_reflns_number_total             5987
_reflns_number_gt                4878
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0845
_refine_ls_wR_factor_ref         0.2368
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_restrained_S_all      1.034
_refine_ls_number_reflns         5987
_refine_ls_number_parameters     420
_refine_ls_number_restraints     30
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1599P)²+2.7233P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.061
_refine_diff_density_min         -1.699
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;


#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zr1 0.72041(3) 0.15470(3) 0.39124(3) 0.0220(2) Uani d 1 . . Zr
O1 0.7050(3) 0.0261(4) 0.4386(3) 0.0466(13) Uani d 1 . . O
N1 0.7154(3) 0.3112(3) 0.3167(2) 0.0169(8) Uani d 1 . . N
O2 0.8362(3) 0.1240(3) 0.3459(3) 0.0349(10) Uani d 1 . . O
N2 0.6252(3) 0.1205(3) 0.2587(3) 0.0226(9) Uani d 1 . . N
O3 0.7871(3) 0.2423(3) 0.4822(2) 0.0285(9) Uani d 1 . . O
O4 0.5840(2) 0.2053(3) 0.4054(2) 0.0235(8) Uani d 1 . . O
C1 0.6803(9) -0.0499(9) 0.4882(8) 0.032(3) Uani d 0.519(14) A 1 C
H1 0.7155 -0.0393 0.5455 0.038 Uiso calc 0.519(14) A 1 H
C2 0.5736(10) -0.0462(12) 0.4858(10) 0.049(4) Uani d 0.519(14) A 1 C
H2A 0.5551 0.0215 0.4974 0.073 Uiso calc 0.519(14) A 1 H
H2B 0.5574 -0.0915 0.5269 0.073 Uiso calc 0.519(14) A 1 H
H2C 0.5388 -0.0661 0.4316 0.073 Uiso calc 0.519(14) A 1 H
C3 0.7138(18) -0.1433(14) 0.4571(16) 0.079(8) Uani d 0.519(14) A 1 C
H3A 0.6922 -0.1462 0.3978 0.119 Uiso calc 0.519(14) A 1 H
H3B 0.687 -0.1996 0.4822 0.119 Uiso calc 0.519(14) A 1 H
H3C 0.7844 -0.146 0.4708 0.119 Uiso calc 0.519(14) A 1 H
C1A 0.7174(14) -0.0757(12) 0.4520(10) 0.049(5) Uani d 0.481(14) A 2 C
H1A 0.7746 -0.0957 0.4289 0.059 Uiso calc 0.481(14) A 2 H
C2A 0.7459(16) -0.0852(13) 0.5413(10) 0.063(6) Uani d 0.481(14) A 2 C
H2D 0.8081 -0.0521 0.56 0.095 Uiso calc 0.481(14) A 2 H
H2E 0.7518 -0.1555 0.5561 0.095 Uiso calc 0.481(14) A 2 H
H2F 0.6969 -0.0542 0.5671 0.095 Uiso calc 0.481(14) A 2 H
C3A 0.6372(15) -0.1391(12) 0.4138(11) 0.052(4) Uani d 0.481(14) A 2 C
H3D 0.596 -0.1533 0.4532 0.077 Uiso calc 0.481(14) A 2 H
H3E 0.6626 -0.2013 0.3964 0.077 Uiso calc 0.481(14) A 2 H
H3F 0.5993 -0.1051 0.3663 0.077 Uiso calc 0.481(14) A 2 H
C4 0.9135(9) 0.0894(9) 0.3158(10) 0.042(3) Uani d 0.595(17) B 1 C
H4 0.8991 0.1 0.2554 0.051 Uiso calc 0.595(17) B 1 H
C5 1.0005(10) 0.1464(11) 0.3500(17) 0.088(8) Uani d 0.595(17) B 1 C
H5A 0.9882 0.2172 0.3392 0.133 Uiso calc 0.595(17) B 1 H
H5B 1.0538 0.1249 0.3245 0.133 Uiso calc 0.595(17) B 1 H
H5C 1.0177 0.1353 0.409 0.133 Uiso calc 0.595(17) B 1 H
C6 0.9313(13) -0.0192(12) 0.3311(17) 0.088(6) Uani d 0.595(17) B 1 C
H6A 0.9417 -0.0322 0.3898 0.132 Uiso calc 0.595(17) B 1 H
H6B 0.9886 -0.0393 0.3104 0.132 Uiso calc 0.595(17) B 1 H
H6C 0.8753 -0.057 0.3031 0.132 Uiso calc 0.595(17) B 1 H
C4A 0.933(2) 0.084(3) 0.364(2) 0.078(8) Uani d 0.405(17) B 2 C
H4A 0.9623 0.1484 0.3518 0.094 Uiso calc 0.405(17) B 2 H
C5A 0.9853(16) 0.080(2) 0.4398(15) 0.080(8) Uani d 0.405(17) B 2 C
H5D 0.9657 0.0225 0.4682 0.12 Uiso calc 0.405(17) B 2 H
H5E 0.9746 0.1408 0.4691 0.12 Uiso calc 0.405(17) B 2 H
H5F 1.0539 0.0747 0.4378 0.12 Uiso calc 0.405(17) B 2 H
C6A 0.955(2) 0.040(3) 0.2969(18) 0.092(10) Uani d 0.405(17) B 2 C
H6D 1.0191 0.01 0.3111 0.138 Uiso calc 0.405(17) B 2 H
H6E 0.9542 0.0897 0.2541 0.138 Uiso calc 0.405(17) B 2 H
H6F 0.907 -0.0115 0.2772 0.138 Uiso calc 0.405(17) B 2 H
C7 0.8181(4) 0.3357(4) 0.4948(3) 0.0233(11) Uani d 1 . . C
C8 0.8949(4) 0.3565(5) 0.5594(4) 0.0327(14) Uani d 1 . . C
C9 0.9226(4) 0.4543(5) 0.5755(4) 0.0345(14) Uani d 1 . . C
H9 0.9732 0.4682 0.6207 0.041 Uiso calc 1 . . H
C10 0.8793(4) 0.5327(5) 0.5282(4) 0.0325(13) Uani d 1 . . C
C11 0.8051(4) 0.5105(5) 0.4610(3) 0.0289(12) Uani d 1 . . C
H11 0.7753 0.5627 0.4269 0.035 Uiso calc 1 . . H
C12 0.7750(4) 0.4134(4) 0.4441(3) 0.0221(10) Uani d 1 . . C
C13 0.9457(4) 0.2722(6) 0.6088(4) 0.0429(17) Uani d 1 . . C
H13A 0.9741 0.2282 0.5733 0.064 Uiso calc 1 . . H
H13B 0.8993 0.2349 0.6335 0.064 Uiso calc 1 . . H
H13C 0.9967 0.2985 0.6519 0.064 Uiso calc 1 . . H
C14 0.9089(6) 0.6384(6) 0.5483(5) 0.0483(19) Uani d 1 . . C
H14A 0.8859 0.6591 0.5973 0.072 Uiso calc 1 . . H
H14B 0.8808 0.6814 0.5026 0.072 Uiso calc 1 . . H
H14C 0.9794 0.6435 0.5583 0.072 Uiso calc 1 . . H
C15 0.6937(4) 0.3924(4) 0.3729(3) 0.0213(10) Uani d 1 . . C
H15A 0.6784 0.4541 0.3408 0.026 Uiso calc 1 . . H
H15B 0.6357 0.3735 0.3942 0.026 Uiso calc 1 . . H
C16 0.8020(4) 0.3418(4) 0.2823(3) 0.0213(11) Uani d 1 . . C
H16A 0.8333 0.2829 0.2635 0.026 Uiso calc 1 . . H
H16B 0.8497 0.3765 0.3243 0.026 Uiso calc 1 . . H
C17 0.7644(4) 0.4111(5) 0.2106(4) 0.0333(13) Uani d 1 . . C
H17A 0.7963 0.3963 0.1643 0.04 Uiso calc 1 . . H
H17B 0.7774 0.4811 0.227 0.04 Uiso calc 1 . . H
C18 0.6551(4) 0.3925(4) 0.1863(3) 0.0267(11) Uani d 1 . . C
H18A 0.6372 0.3715 0.1286 0.032 Uiso calc 1 . . H
H18B 0.6186 0.4533 0.1939 0.032 Uiso calc 1 . . H
C19 0.6341(3) 0.3083(4) 0.2443(3) 0.0185(10) Uani d 1 . . C
H19 0.573 0.3248 0.2629 0.022 Uiso calc 1 . . H
C20 0.6212(4) 0.2076(4) 0.2009(3) 0.0228(10) Uani d 1 . . C
H20 0.555 0.2076 0.166 0.027 Uiso calc 1 . . H
C21 0.6910(4) 0.1786(5) 0.1451(3) 0.0299(12) Uani d 1 . . C
H21A 0.6755 0.214 0.0923 0.036 Uiso calc 1 . . H
H21B 0.7587 0.1925 0.1715 0.036 Uiso calc 1 . . H
C22 0.6731(5) 0.0673(5) 0.1340(4) 0.0328(13) Uani d 1 . . C
H22A 0.6112 0.0536 0.0962 0.039 Uiso calc 1 . . H
H22B 0.7262 0.0343 0.1134 0.039 Uiso calc 1 . . H
C23 0.6700(5) 0.0346(4) 0.2200(4) 0.0324(13) Uani d 1 . . C
H23A 0.7359 0.0205 0.2509 0.039 Uiso calc 1 . . H
H23B 0.6303 -0.026 0.2193 0.039 Uiso calc 1 . . H
C24 0.5254(4) 0.0878(4) 0.2659(4) 0.0279(12) Uani d 1 . . C
H24A 0.4925 0.062 0.2122 0.033 Uiso calc 1 . . H
H24B 0.532 0.0318 0.3049 0.033 Uiso calc 1 . . H
C25 0.4611(4) 0.1641(4) 0.2928(3) 0.0229(11) Uani d 1 . . C
C26 0.3668(4) 0.1754(5) 0.2513(4) 0.0311(12) Uani d 1 . . C
H26 0.3452 0.1395 0.2022 0.037 Uiso calc 1 . . H
C27 0.3030(4) 0.2381(5) 0.2799(4) 0.0358(14) Uani d 1 . . C
C28 0.3362(4) 0.2894(5) 0.3510(4) 0.0324(13) Uani d 1 . . C
H28 0.2929 0.3319 0.3715 0.039 Uiso calc 1 . . H
C29 0.4307(4) 0.2812(4) 0.3941(3) 0.0235(11) Uani d 1 . . C
C30 0.4948(3) 0.2167(4) 0.3653(3) 0.0195(10) Uani d 1 . . C
C31 0.1999(5) 0.2473(8) 0.2339(5) 0.059(2) Uani d 1 . . C
H31A 0.1671 0.2997 0.2585 0.089 Uiso calc 1 . . H
H31B 0.1663 0.1842 0.2365 0.089 Uiso calc 1 . . H
H31C 0.1995 0.2639 0.1768 0.089 Uiso calc 1 . . H
C32 0.4649(4) 0.3383(5) 0.4722(4) 0.0310(13) Uani d 1 . . C
H32A 0.4988 0.2933 0.5143 0.047 Uiso calc 1 . . H
H32B 0.4093 0.3675 0.4904 0.047 Uiso calc 1 . . H
H32C 0.5089 0.3912 0.4625 0.047 Uiso calc 1 . . H



#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 . 1.936(5) ?
Zr1 O2 . 1.979(4) ?
Zr1 O3 . 2.007(4) ?
Zr1 O4 . 2.103(3) ?
Zr1 N2 . 2.400(5) ?
Zr1 N1 . 2.445(4) ?
O1 C1A . 1.397(16) ?
O1 C1 . 1.406(11) ?
N1 C19 . 1.496(6) ?
N1 C16 . 1.509(6) ?
N1 C15 . 1.514(6) ?
O2 C4 . 1.371(12) ?
O2 C4A . 1.45(3) ?
N2 C24 . 1.505(6) ?
N2 C20 . 1.515(7) ?
N2 C23 . 1.525(7) ?
O3 C7 . 1.337(7) ?
O4 C30 . 1.314(6) ?
C1 C3 . 1.47(2) ?
C1 C2 . 1.502(17) ?
C1 H1 . 1 ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C1A C3A . 1.46(2) ?
C1A C2A . 1.47(2) ?
C1A H1A . 1 ?
C2A H2D . 0.98 ?
C2A H2E . 0.98 ?
C2A H2F . 0.98 ?
C3A H3D . 0.98 ?
C3A H3E . 0.98 ?
C3A H3F . 0.98 ?
C4 C5 . 1.47(2) ?
C4 C6 . 1.50(2) ?
C4 H4 . 1 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C4A C5A . 1.34(4) ?
C4A C6A . 1.35(4) ?
C4A H4A . 1 ?
C5A H5D . 0.98 ?
C5A H5E . 0.98 ?
C5A H5F . 0.98 ?
C6A H6D . 0.98 ?
C6A H6E . 0.98 ?
C6A H6F . 0.98 ?
C7 C8 . 1.400(9) ?
C7 C12 . 1.409(7) ?
C8 C9 . 1.387(10) ?
C8 C13 . 1.503(9) ?
C9 C10 . 1.388(10) ?
C9 H9 . 0.95 ?
C10 C11 . 1.410(8) ?
C10 C14 . 1.506(9) ?
C11 C12 . 1.389(8) ?
C11 H11 . 0.95 ?
C12 C15 . 1.509(7) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C17 . 1.530(7) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 C18 . 1.539(8) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 C19 . 1.559(6) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 C20 . 1.535(7) ?
C19 H19 . 1 ?
C20 C21 . 1.536(7) ?
C20 H20 . 1 ?
C21 C22 . 1.527(8) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.514(8) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.499(8) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.385(8) ?
C25 C30 . 1.405(7) ?
C26 C27 . 1.388(9) ?
C26 H26 . 0.95 ?
C27 C28 . 1.376(10) ?
C27 C31 . 1.513(8) ?
C28 C29 . 1.392(8) ?
C28 H28 . 0.95 ?
C29 C30 . 1.408(7) ?
C29 C32 . 1.512(8) ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zr1 O2 97.94(19) . . ?
O1 Zr1 O3 106.9(2) . . ?
O2 Zr1 O3 96.47(18) . . ?
O1 Zr1 O4 93.72(17) . . ?
O2 Zr1 O4 163.23(17) . . ?
O3 Zr1 O4 91.59(15) . . ?
O1 Zr1 N2 96.8(2) . . ?
O2 Zr1 N2 87.81(18) . . ?
O3 Zr1 N2 155.02(16) . . ?
O4 Zr1 N2 78.85(15) . . ?
O1 Zr1 N1 170.81(19) . . ?
O2 Zr1 N1 85.86(15) . . ?
O3 Zr1 N1 80.81(15) . . ?
O4 Zr1 N1 80.92(14) . . ?
N2 Zr1 N1 74.95(15) . . ?
C1A O1 Zr1 157.7(9) . . ?
C1 O1 Zr1 162.9(6) . . ?
C19 N1 C16 104.5(4) . . ?
C19 N1 C15 107.7(4) . . ?
C16 N1 C15 108.5(4) . . ?
C19 N1 Zr1 109.3(3) . . ?
C16 N1 Zr1 119.1(3) . . ?
C15 N1 Zr1 107.3(3) . . ?
C4 O2 Zr1 172.1(6) . . ?
C4A O2 Zr1 145.1(15) . . ?
C24 N2 C20 111.2(4) . . ?
C24 N2 C23 106.6(4) . . ?
C20 N2 C23 106.5(4) . . ?
C24 N2 Zr1 110.2(3) . . ?
C20 N2 Zr1 112.6(3) . . ?
C23 N2 Zr1 109.5(3) . . ?
C7 O3 Zr1 139.9(3) . . ?
C30 O4 Zr1 142.1(3) . . ?
O1 C1 C3 106.3(11) . . ?
O1 C1 C2 109.0(10) . . ?
C3 C1 C2 114.2(15) . . ?
O1 C1 H1 109.1 . . ?
C3 C1 H1 109.1 . . ?
C2 C1 H1 109.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C1A C3A 116.3(15) . . ?
O1 C1A C2A 104.4(14) . . ?
C3A C1A C2A 115.2(15) . . ?
O1 C1A H1A 106.8 . . ?
C3A C1A H1A 106.8 . . ?
C2A C1A H1A 106.8 . . ?
C1A C2A H2D 109.5 . . ?
C1A C2A H2E 109.5 . . ?
H2D C2A H2E 109.5 . . ?
C1A C2A H2F 109.5 . . ?
H2D C2A H2F 109.5 . . ?
H2E C2A H2F 109.5 . . ?
C1A C3A H3D 109.5 . . ?
C1A C3A H3E 109.5 . . ?
H3D C3A H3E 109.5 . . ?
C1A C3A H3F 109.5 . . ?
H3D C3A H3F 109.5 . . ?
H3E C3A H3F 109.5 . . ?
O2 C4 C5 110.2(13) . . ?
O2 C4 C6 112.9(13) . . ?
C5 C4 C6 110.2(13) . . ?
O2 C4 H4 107.8 . . ?
C5 C4 H4 107.8 . . ?
C6 C4 H4 107.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5A C4A C6A 126(3) . . ?
C5A C4A O2 122(2) . . ?
C6A C4A O2 111(3) . . ?
C5A C4A H4A 92.7 . . ?
C6A C4A H4A 92.7 . . ?
O2 C4A H4A 92.7 . . ?
C4A C5A H5D 109.5 . . ?
C4A C5A H5E 109.5 . . ?
H5D C5A H5E 109.5 . . ?
C4A C5A H5F 109.5 . . ?
H5D C5A H5F 109.5 . . ?
H5E C5A H5F 109.5 . . ?
C4A C6A H6D 109.5 . . ?
C4A C6A H6E 109.5 . . ?
H6D C6A H6E 109.5 . . ?
C4A C6A H6F 109.5 . . ?
H6D C6A H6F 109.5 . . ?
H6E C6A H6F 109.5 . . ?
O3 C7 C8 119.4(5) . . ?
O3 C7 C12 121.0(5) . . ?
C8 C7 C12 119.5(5) . . ?
C9 C8 C7 119.1(6) . . ?
C9 C8 C13 121.8(6) . . ?
C7 C8 C13 119.1(6) . . ?
C8 C9 C10 122.5(6) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C11 117.9(6) . . ?
C9 C10 C14 121.5(6) . . ?
C11 C10 C14 120.6(7) . . ?
C12 C11 C10 120.8(6) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 120.0(5) . . ?
C11 C12 C15 119.5(5) . . ?
C7 C12 C15 120.5(5) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 N1 114.2(4) . . ?
C12 C15 H15A 108.7 . . ?
N1 C15 H15A 108.7 . . ?
C12 C15 H15B 108.7 . . ?
N1 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N1 C16 C17 106.5(4) . . ?
N1 C16 H16A 110.4 . . ?
C17 C16 H16A 110.4 . . ?
N1 C16 H16B 110.4 . . ?
C17 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C16 C17 C18 106.4(4) . . ?
C16 C17 H17A 110.4 . . ?
C18 C17 H17A 110.4 . . ?
C16 C17 H17B 110.4 . . ?
C18 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C17 C18 C19 105.0(4) . . ?
C17 C18 H18A 110.7 . . ?
C19 C18 H18A 110.7 . . ?
C17 C18 H18B 110.7 . . ?
C19 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
N1 C19 C20 114.0(4) . . ?
N1 C19 C18 105.9(4) . . ?
C20 C19 C18 111.7(4) . . ?
N1 C19 H19 108.3 . . ?
C20 C19 H19 108.3 . . ?
C18 C19 H19 108.3 . . ?
N2 C20 C19 113.4(4) . . ?
N2 C20 C21 104.0(4) . . ?
C19 C20 C21 118.8(4) . . ?
N2 C20 H20 106.6 . . ?
C19 C20 H20 106.6 . . ?
C21 C20 H20 106.6 . . ?
C22 C21 C20 102.3(4) . . ?
C22 C21 H21A 111.3 . . ?
C20 C21 H21A 111.3 . . ?
C22 C21 H21B 111.3 . . ?
C20 C21 H21B 111.3 . . ?
H21A C21 H21B 109.2 . . ?
C23 C22 C21 101.9(5) . . ?
C23 C22 H22A 111.4 . . ?
C21 C22 H22A 111.4 . . ?
C23 C22 H22B 111.4 . . ?
C21 C22 H22B 111.4 . . ?
H22A C22 H22B 109.3 . . ?
C22 C23 N2 105.9(5) . . ?
C22 C23 H23A 110.6 . . ?
N2 C23 H23A 110.6 . . ?
C22 C23 H23B 110.6 . . ?
N2 C23 H23B 110.6 . . ?
H23A C23 H23B 108.7 . . ?
C25 C24 N2 117.1(4) . . ?
C25 C24 H24A 108 . . ?
N2 C24 H24A 108 . . ?
C25 C24 H24B 108 . . ?
N2 C24 H24B 108 . . ?
H24A C24 H24B 107.3 . . ?
C26 C25 C30 120.4(5) . . ?
C26 C25 C24 120.4(5) . . ?
C30 C25 C24 118.9(5) . . ?
C25 C26 C27 121.4(6) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C28 C27 C26 118.1(5) . . ?
C28 C27 C31 121.8(6) . . ?
C26 C27 C31 120.0(7) . . ?
C27 C28 C29 122.4(6) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C30 119.3(5) . . ?
C28 C29 C32 121.2(5) . . ?
C30 C29 C32 119.5(5) . . ?
O4 C30 C25 120.6(5) . . ?
O4 C30 C29 121.0(5) . . ?
C25 C30 C29 118.4(5) . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A O1 C1 C3 -6.2(17) . . . . ?
Zr1 O1 C1 C3 179(2) . . . . ?
C1A O1 C1 C2 -130(2) . . . . ?
Zr1 O1 C1 C2 55(3) . . . . ?
C1 O1 C1A C3A 81(2) . . . . ?
Zr1 O1 C1A C3A -103(2) . . . . ?
C1 O1 C1A C2A -47.0(15) . . . . ?
Zr1 O1 C1A C2A 129.0(19) . . . . ?
C4A O2 C4 C5 -57(3) . . . . ?
C4A O2 C4 C6 67(3) . . . . ?
C4 O2 C4A C5A 171(6) . . . . ?
Zr1 O2 C4A C5A -23(5) . . . . ?
C4 O2 C4A C6A -18(2) . . . . ?
Zr1 O2 C4A C6A 149(3) . . . . ?
Zr1 O3 C7 C8 -153.7(4) . . . . ?
Zr1 O3 C7 C12 26.1(8) . . . . ?
O3 C7 C8 C9 -175.9(5) . . . . ?
C12 C7 C8 C9 4.3(8) . . . . ?
O3 C7 C8 C13 4.8(8) . . . . ?
C12 C7 C8 C13 -175.0(5) . . . . ?
C7 C8 C9 C10 -2.3(9) . . . . ?
C13 C8 C9 C10 177.0(5) . . . . ?
C8 C9 C10 C11 -0.6(8) . . . . ?
C8 C9 C10 C14 178.3(6) . . . . ?
C9 C10 C11 C12 1.5(8) . . . . ?
C14 C10 C11 C12 -177.5(5) . . . . ?
C10 C11 C12 C7 0.6(7) . . . . ?
C10 C11 C12 C15 178.5(5) . . . . ?
O3 C7 C12 C11 176.6(4) . . . . ?
C8 C7 C12 C11 -3.6(7) . . . . ?
O3 C7 C12 C15 -1.2(7) . . . . ?
C8 C7 C12 C15 178.6(5) . . . . ?
C11 C12 C15 N1 130.5(5) . . . . ?
C7 C12 C15 N1 -51.6(6) . . . . ?
C19 N1 C15 C12 -172.8(4) . . . . ?
C16 N1 C15 C12 -60.2(5) . . . . ?
Zr1 N1 C15 C12 69.7(4) . . . . ?
C19 N1 C16 C17 32.7(5) . . . . ?
C15 N1 C16 C17 -82.0(5) . . . . ?
Zr1 N1 C16 C17 155.0(4) . . . . ?
N1 C16 C17 C18 -18.6(6) . . . . ?
C16 C17 C18 C19 -2.1(6) . . . . ?
C16 N1 C19 C20 89.4(4) . . . . ?
C15 N1 C19 C20 -155.4(4) . . . . ?
Zr1 N1 C19 C20 -39.1(4) . . . . ?
C16 N1 C19 C18 -33.9(5) . . . . ?
C15 N1 C19 C18 81.4(4) . . . . ?
Zr1 N1 C19 C18 -162.4(3) . . . . ?
C17 C18 C19 N1 22.2(5) . . . . ?
C17 C18 C19 C20 -102.4(5) . . . . ?
C24 N2 C20 C19 97.0(5) . . . . ?
C23 N2 C20 C19 -147.3(5) . . . . ?
Zr1 N2 C20 C19 -27.3(5) . . . . ?
C24 N2 C20 C21 -132.5(5) . . . . ?
C23 N2 C20 C21 -16.8(6) . . . . ?
Zr1 N2 C20 C21 103.3(4) . . . . ?
N1 C19 C20 N2 45.8(5) . . . . ?
C18 C19 C20 N2 165.8(4) . . . . ?
N1 C19 C20 C21 -76.9(6) . . . . ?
C18 C19 C20 C21 43.1(6) . . . . ?
N2 C20 C21 C22 37.6(6) . . . . ?
C19 C20 C21 C22 164.9(5) . . . . ?
C20 C21 C22 C23 -43.9(6) . . . . ?
C21 C22 C23 N2 33.8(6) . . . . ?
C24 N2 C23 C22 108.1(5) . . . . ?
C20 N2 C23 C22 -10.6(6) . . . . ?
Zr1 N2 C23 C22 -132.6(4) . . . . ?
C20 N2 C24 C25 -56.9(6) . . . . ?
C23 N2 C24 C25 -172.6(5) . . . . ?
Zr1 N2 C24 C25 68.7(5) . . . . ?
N2 C24 C25 C26 132.8(5) . . . . ?
N2 C24 C25 C30 -53.6(7) . . . . ?
C30 C25 C26 C27 -0.3(9) . . . . ?
C24 C25 C26 C27 173.2(5) . . . . ?
C25 C26 C27 C28 0.2(9) . . . . ?
C25 C26 C27 C31 -178.8(6) . . . . ?
C26 C27 C28 C29 0.8(9) . . . . ?
C31 C27 C28 C29 179.7(6) . . . . ?
C27 C28 C29 C30 -1.5(8) . . . . ?
C27 C28 C29 C32 -179.8(5) . . . . ?
Zr1 O4 C30 C25 18.9(8) . . . . ?
Zr1 O4 C30 C29 -161.4(4) . . . . ?
C26 C25 C30 O4 179.2(5) . . . . ?
C24 C25 C30 O4 5.6(7) . . . . ?
C26 C25 C30 C29 -0.4(7) . . . . ?
C24 C25 C30 C29 -174.1(4) . . . . ?
C28 C29 C30 O4 -178.4(5) . . . . ?
C32 C29 C30 O4 0.0(7) . . . . ?
C28 C29 C30 C25 1.3(7) . . . . ?
C32 C29 C30 C25 179.6(5) . . . . ?
_database_code_depnum_ccdc_archive 'CCDC 1027440'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Zr(2)(OiPr)2

_audit_creation_date             2014-09-30T16:28:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C32 H48 N2 O4 Zr'
_chemical_formula_weight         615.94
_chemical_absolute_configuration ad

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 43'
_symmetry_space_group_name_Hall  'P 4cw'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'


_cell_length_a                   10.4166(3)
_cell_length_b                   10.4166(3)
_cell_length_c                   28.8034(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3125.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3206
_cell_measurement_theta_min      4.146
_cell_measurement_theta_max      28.384
_cell_measurement_temperature    150(2)
_exptl_crystal_description       trapezoid
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.7856
_exptl_absorpt_correction_T_max  1

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.115
_diffrn_reflns_number            6303
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_theta_min         3.439
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   geom

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
Refined as a 2-component twin with pseudo merhedral twinning about
the 1 1 0 direction (57:43).
;
_reflns_number_total             6303
_reflns_number_gt                6089
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0735
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_restrained_S_all      0.936
_refine_ls_number_reflns         6303
_refine_ls_number_parameters     361
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.05
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 
;
 Flack x determined using 2353 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.02(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
        (compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zr01 0.84945(5) 0.27126(5) 0.31611(2) 0.02350(11) Uani d 1 . . Zr
O1 0.9951(4) 0.2818(4) 0.27495(13) 0.0315(10) Uani d 1 . . O
N1 0.7593(4) 0.0942(4) 0.27060(13) 0.0214(10) Uani d 1 . . N
C1 1.1017(6) 0.2822(6) 0.24505(19) 0.0321(15) Uani d 1 . . C
H1 1.0839 0.2216 0.2189 0.039 Uiso calc 1 . . H
C14 0.4091(7) 0.2911(8) 0.1129(2) 0.055(2) Uani d 1 . . C
H14A 0.3529 0.3657 0.109 0.082 Uiso calc 1 . . H
H14B 0.3567 0.2133 0.1159 0.082 Uiso calc 1 . . H
H14C 0.4653 0.283 0.0858 0.082 Uiso calc 1 . . H
O2 0.8629(4) 0.4161(4) 0.35892(14) 0.0339(11) Uani d 1 . . O
N2 0.6630(4) 0.1826(4) 0.35794(14) 0.0206(10) Uani d 1 . . N
C2 1.2194(7) 0.2369(8) 0.2698(2) 0.057(2) Uani d 1 . . C
H2A 1.2362 0.2928 0.2965 0.085 Uiso calc 1 . . H
H2B 1.2929 0.2397 0.2486 0.085 Uiso calc 1 . . H
H2C 1.2064 0.1486 0.2806 0.085 Uiso calc 1 . . H
O3 0.7208(4) 0.3609(4) 0.27315(12) 0.0296(9) Uani d 1 . . O
C3 1.1180(7) 0.4144(7) 0.2251(2) 0.050(2) Uani d 1 . . C
H3A 1.0381 0.441 0.2099 0.075 Uiso calc 1 . . H
H3B 1.1878 0.4137 0.2023 0.075 Uiso calc 1 . . H
H3C 1.1387 0.4749 0.25 0.075 Uiso calc 1 . . H
O4 0.9330(3) 0.1395(4) 0.35908(12) 0.0247(9) Uani d 1 . . O
C4 0.8721(6) 0.5503(6) 0.3674(2) 0.0335(14) Uani d 1 . . C
H4 0.9304 0.5629 0.3946 0.04 Uiso calc 1 . . H
C5 0.9323(6) 0.6155(6) 0.3263(2) 0.0424(16) Uani d 1 . . C
H5A 1.0125 0.5717 0.3182 0.064 Uiso calc 1 . . H
H5B 0.9506 0.7053 0.3341 0.064 Uiso calc 1 . . H
H5C 0.8732 0.6122 0.2999 0.064 Uiso calc 1 . . H
C33 0.7427(7) 0.6034(7) 0.3801(2) 0.0518(19) Uani d 1 . . C
H33A 0.683 0.5909 0.3542 0.078 Uiso calc 1 . . H
H33B 0.7505 0.6953 0.3869 0.078 Uiso calc 1 . . H
H33C 0.7101 0.5587 0.4077 0.078 Uiso calc 1 . . H
C7 0.6460(6) 0.3433(6) 0.23519(17) 0.0282(13) Uani d 1 . . C
C8 0.6598(6) 0.2330(6) 0.20781(15) 0.0257(11) Uani d 1 . . C
C9 0.5815(6) 0.2161(6) 0.16908(18) 0.0311(14) Uani d 1 . . C
H9 0.59 0.1404 0.1509 0.037 Uiso calc 1 . . H
C10 0.4906(6) 0.3084(6) 0.1565(2) 0.0360(16) Uani d 1 . . C
C11 0.4785(6) 0.4151(7) 0.1842(2) 0.0383(15) Uani d 1 . . C
H11 0.4162 0.4778 0.1762 0.046 Uiso calc 1 . . H
C12 0.5532(6) 0.4353(6) 0.2233(2) 0.0302(13) Uani d 1 . . C
C13 0.5387(7) 0.5534(6) 0.2535(2) 0.0432(18) Uani d 1 . . C
H13A 0.5216 0.5274 0.2856 0.065 Uiso calc 1 . . H
H13B 0.4672 0.6056 0.242 0.065 Uiso calc 1 . . H
H13C 0.6181 0.6039 0.2523 0.065 Uiso calc 1 . . H
C15 0.7603(6) 0.1340(5) 0.21997(17) 0.0276(12) Uani d 1 . . C
H15A 0.846 0.1689 0.2123 0.033 Uiso calc 1 . . H
H15B 0.7464 0.0568 0.2005 0.033 Uiso calc 1 . . H
C16 0.8316(6) -0.0284(5) 0.2746(2) 0.0285(13) Uani d 1 . . C
H16A 0.872 -0.035 0.3056 0.034 Uiso calc 1 . . H
H16B 0.9 -0.0323 0.2508 0.034 Uiso calc 1 . . H
C17 0.7358(6) -0.1386(6) 0.2675(2) 0.0381(13) Uani d 1 . . C
H17A 0.7543 -0.1851 0.2383 0.046 Uiso calc 1 . . H
H17B 0.7403 -0.2001 0.2937 0.046 Uiso calc 1 . . H
C18 0.6038(6) -0.0760(6) 0.2654(2) 0.0282(14) Uani d 1 . . C
H18A 0.5409 -0.1245 0.2843 0.034 Uiso calc 1 . . H
H18B 0.5725 -0.0714 0.233 0.034 Uiso calc 1 . . H
C19 0.6252(5) 0.0589(6) 0.28539(17) 0.0235(13) Uani d 1 . . C
H19 0.5618 0.1205 0.2718 0.028 Uiso calc 1 . . H
C20 0.6150(5) 0.0592(6) 0.33849(17) 0.0208(12) Uani d 1 . . C
H20 0.6655 -0.0139 0.3516 0.025 Uiso calc 1 . . H
C21 0.4734(6) 0.0479(6) 0.35345(19) 0.0309(14) Uani d 1 . . C
H21A 0.4192 0.0226 0.3267 0.037 Uiso calc 1 . . H
H21B 0.464 -0.0175 0.3782 0.037 Uiso calc 1 . . H
C22 0.4340(6) 0.1797(6) 0.37137(19) 0.0348(16) Uani d 1 . . C
H22A 0.4231 0.1788 0.4055 0.042 Uiso calc 1 . . H
H22B 0.3528 0.2084 0.3568 0.042 Uiso calc 1 . . H
C23 0.5466(6) 0.2672(6) 0.3570(2) 0.0291(14) Uani d 1 . . C
H23A 0.5326 0.3026 0.3255 0.035 Uiso calc 1 . . H
H23B 0.5562 0.3393 0.3792 0.035 Uiso calc 1 . . H
C24 0.7017(5) 0.1676(5) 0.40819(17) 0.0235(12) Uani d 1 . . C
H24A 0.6235 0.1535 0.427 0.028 Uiso calc 1 . . H
H24B 0.7416 0.2488 0.4188 0.028 Uiso calc 1 . . H
C25 0.7945(5) 0.0585(6) 0.41714(17) 0.0241(12) Uani d 1 . . C
C26 0.7668(6) -0.0360(6) 0.45038(17) 0.0274(13) Uani d 1 . . C
H26 0.6876 -0.0329 0.4667 0.033 Uiso calc 1 . . H
C27 0.8536(6) -0.1342(6) 0.45984(18) 0.0282(13) Uani d 1 . . C
C28 0.9652(5) -0.1399(6) 0.43399(18) 0.0301(13) Uani d 1 . . C
H28 1.0232 -0.2087 0.4393 0.036 Uiso calc 1 . . H
C29 0.9965(6) -0.0478(5) 0.40003(18) 0.0263(13) Uani d 1 . . C
C30 0.9080(5) 0.0523(6) 0.39158(17) 0.0241(12) Uani d 1 . . C
C31 1.1185(5) -0.0522(6) 0.3729(2) 0.0360(15) Uani d 1 . . C
H31A 1.0988 -0.0627 0.3399 0.054 Uiso calc 1 . . H
H31B 1.1707 -0.1247 0.3835 0.054 Uiso calc 1 . . H
H31C 1.1661 0.0279 0.3776 0.054 Uiso calc 1 . . H
C32 0.8222(7) -0.2349(6) 0.4960(2) 0.0434(17) Uani d 1 . . C
H32A 0.782 -0.1937 0.5229 0.065 Uiso calc 1 . . H
H32B 0.9013 -0.2781 0.5058 0.065 Uiso calc 1 . . H
H32C 0.7629 -0.2981 0.4828 0.065 Uiso calc 1 . . H



#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Zr01 O1 . 1.928(4) ?
Zr01 O2 . 1.953(4) ?
Zr01 O4 . 2.043(4) ?
Zr01 O3 . 2.049(4) ?
Zr01 N1 . 2.450(4) ?
Zr01 N2 . 2.466(4) ?
O1 C1 . 1.406(7) ?
N1 C16 . 1.488(7) ?
N1 C19 . 1.506(7) ?
N1 C15 . 1.516(6) ?
C1 C2 . 1.495(8) ?
C1 C3 . 1.502(9) ?
C1 H1 . 1 ?
C14 C10 . 1.528(8) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
O2 C4 . 1.422(7) ?
N2 C20 . 1.488(7) ?
N2 C23 . 1.499(7) ?
N2 C24 . 1.511(6) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
O3 C7 . 1.355(6) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
O4 C30 . 1.330(6) ?
C4 C5 . 1.501(9) ?
C4 C33 . 1.504(10) ?
C4 H4 . 1 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C7 C8 . 1.401(8) ?
C7 C12 . 1.403(9) ?
C8 C9 . 1.393(7) ?
C8 C15 . 1.510(8) ?
C9 C10 . 1.397(9) ?
C9 H9 . 0.95 ?
C10 C11 . 1.374(9) ?
C11 C12 . 1.385(8) ?
C11 H11 . 0.95 ?
C12 C13 . 1.513(8) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C17 . 1.535(8) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 C18 . 1.523(9) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 C19 . 1.535(8) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 C20 . 1.533(6) ?
C19 H19 . 1 ?
C20 C21 . 1.541(7) ?
C20 H20 . 1 ?
C21 C22 . 1.524(8) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.541(8) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.515(8) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C30 . 1.394(7) ?
C25 C26 . 1.403(7) ?
C26 C27 . 1.392(8) ?
C26 H26 . 0.95 ?
C27 C28 . 1.382(8) ?
C27 C32 . 1.515(8) ?
C28 C29 . 1.409(8) ?
C28 H28 . 0.95 ?
C29 C30 . 1.413(8) ?
C29 C31 . 1.492(8) ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zr01 O2 106.71(18) . . ?
O1 Zr01 O4 94.33(17) . . ?
O2 Zr01 O4 96.08(17) . . ?
O1 Zr01 O3 96.73(18) . . ?
O2 Zr01 O3 94.36(16) . . ?
O4 Zr01 O3 161.94(14) . . ?
O1 Zr01 N1 90.89(17) . . ?
O2 Zr01 N1 161.20(18) . . ?
O4 Zr01 N1 88.95(15) . . ?
O3 Zr01 N1 76.67(15) . . ?
O1 Zr01 N2 160.32(16) . . ?
O2 Zr01 N2 92.14(16) . . ?
O4 Zr01 N2 77.76(14) . . ?
O3 Zr01 N2 87.17(16) . . ?
N1 Zr01 N2 71.18(13) . . ?
C1 O1 Zr01 176.9(4) . . ?
C16 N1 C19 103.8(4) . . ?
C16 N1 C15 107.8(4) . . ?
C19 N1 C15 110.2(4) . . ?
C16 N1 Zr01 114.2(3) . . ?
C19 N1 Zr01 112.8(3) . . ?
C15 N1 Zr01 107.9(3) . . ?
O1 C1 C2 110.8(5) . . ?
O1 C1 C3 109.1(5) . . ?
C2 C1 C3 112.3(6) . . ?
O1 C1 H1 108.2 . . ?
C2 C1 H1 108.2 . . ?
C3 C1 H1 108.2 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 O2 Zr01 150.7(4) . . ?
C20 N2 C23 103.3(4) . . ?
C20 N2 C24 111.2(4) . . ?
C23 N2 C24 107.0(4) . . ?
C20 N2 Zr01 113.8(3) . . ?
C23 N2 Zr01 114.1(3) . . ?
C24 N2 Zr01 107.2(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 O3 Zr01 143.3(4) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C30 O4 Zr01 143.3(3) . . ?
O2 C4 C5 109.8(5) . . ?
O2 C4 C33 110.1(6) . . ?
C5 C4 C33 113.6(6) . . ?
O2 C4 H4 107.7 . . ?
C5 C4 H4 107.7 . . ?
C33 C4 H4 107.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C33 H33A 109.5 . . ?
C4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O3 C7 C8 120.4(5) . . ?
O3 C7 C12 120.0(5) . . ?
C8 C7 C12 119.6(5) . . ?
C9 C8 C7 119.6(6) . . ?
C9 C8 C15 120.3(5) . . ?
C7 C8 C15 120.1(5) . . ?
C8 C9 C10 121.1(6) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 118.0(6) . . ?
C11 C10 C14 121.5(7) . . ?
C9 C10 C14 120.6(6) . . ?
C10 C11 C12 122.9(6) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C7 118.8(6) . . ?
C11 C12 C13 122.3(6) . . ?
C7 C12 C13 119.0(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C15 N1 113.9(4) . . ?
C8 C15 H15A 108.8 . . ?
N1 C15 H15A 108.8 . . ?
C8 C15 H15B 108.8 . . ?
N1 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
N1 C16 C17 107.6(5) . . ?
N1 C16 H16A 110.2 . . ?
C17 C16 H16A 110.2 . . ?
N1 C16 H16B 110.2 . . ?
C17 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C18 C17 C16 105.8(5) . . ?
C18 C17 H17A 110.6 . . ?
C16 C17 H17A 110.6 . . ?
C18 C17 H17B 110.6 . . ?
C16 C17 H17B 110.6 . . ?
H17A C17 H17B 108.7 . . ?
C17 C18 C19 104.3(5) . . ?
C17 C18 H18A 110.9 . . ?
C19 C18 H18A 110.9 . . ?
C17 C18 H18B 110.9 . . ?
C19 C18 H18B 110.9 . . ?
H18A C18 H18B 108.9 . . ?
N1 C19 C20 110.2(5) . . ?
N1 C19 C18 104.6(4) . . ?
C20 C19 C18 111.5(5) . . ?
N1 C19 H19 110.1 . . ?
C20 C19 H19 110.1 . . ?
C18 C19 H19 110.1 . . ?
N2 C20 C19 110.7(5) . . ?
N2 C20 C21 106.4(4) . . ?
C19 C20 C21 110.2(5) . . ?
N2 C20 H20 109.8 . . ?
C19 C20 H20 109.8 . . ?
C21 C20 H20 109.8 . . ?
C22 C21 C20 106.5(5) . . ?
C22 C21 H21A 110.4 . . ?
C20 C21 H21A 110.4 . . ?
C22 C21 H21B 110.4 . . ?
C20 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
C21 C22 C23 103.7(5) . . ?
C21 C22 H22A 111 . . ?
C23 C22 H22A 111 . . ?
C21 C22 H22B 111 . . ?
C23 C22 H22B 111 . . ?
H22A C22 H22B 109 . . ?
N2 C23 C22 105.3(5) . . ?
N2 C23 H23A 110.7 . . ?
C22 C23 H23A 110.7 . . ?
N2 C23 H23B 110.7 . . ?
C22 C23 H23B 110.7 . . ?
H23A C23 H23B 108.8 . . ?
N2 C24 C25 114.3(4) . . ?
N2 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
N2 C24 H24B 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C30 C25 C26 120.2(5) . . ?
C30 C25 C24 119.1(5) . . ?
C26 C25 C24 120.8(5) . . ?
C27 C26 C25 121.0(6) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 118.2(5) . . ?
C28 C27 C32 121.5(6) . . ?
C26 C27 C32 120.2(6) . . ?
C27 C28 C29 122.7(6) . . ?
C27 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
C28 C29 C30 118.1(5) . . ?
C28 C29 C31 122.7(5) . . ?
C30 C29 C31 119.3(5) . . ?
O4 C30 C25 120.4(5) . . ?
O4 C30 C29 119.8(5) . . ?
C25 C30 C29 119.8(5) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr01 O2 C4 C5 -26.3(11) . . . . ?
Zr01 O2 C4 C33 99.5(9) . . . . ?
Zr01 O3 C7 C8 -10.7(9) . . . . ?
Zr01 O3 C7 C12 168.7(4) . . . . ?
O3 C7 C8 C9 179.6(5) . . . . ?
C12 C7 C8 C9 0.1(8) . . . . ?
O3 C7 C8 C15 -1.1(8) . . . . ?
C12 C7 C8 C15 179.4(5) . . . . ?
C7 C8 C9 C10 1.2(8) . . . . ?
C15 C8 C9 C10 -178.1(5) . . . . ?
C8 C9 C10 C11 -1.6(9) . . . . ?
C8 C9 C10 C14 177.6(5) . . . . ?
C9 C10 C11 C12 0.8(9) . . . . ?
C14 C10 C11 C12 -178.4(6) . . . . ?
C10 C11 C12 C7 0.4(9) . . . . ?
C10 C11 C12 C13 179.9(6) . . . . ?
O3 C7 C12 C11 179.6(5) . . . . ?
C8 C7 C12 C11 -0.9(9) . . . . ?
O3 C7 C12 C13 0.1(8) . . . . ?
C8 C7 C12 C13 179.6(5) . . . . ?
C9 C8 C15 N1 -131.9(5) . . . . ?
C7 C8 C15 N1 48.8(7) . . . . ?
C16 N1 C15 C8 162.8(5) . . . . ?
C19 N1 C15 C8 50.2(6) . . . . ?
Zr01 N1 C15 C8 -73.4(5) . . . . ?
C19 N1 C16 C17 27.6(6) . . . . ?
C15 N1 C16 C17 -89.2(6) . . . . ?
Zr01 N1 C16 C17 150.9(4) . . . . ?
N1 C16 C17 C18 -6.9(6) . . . . ?
C16 C17 C18 C19 -16.2(6) . . . . ?
C16 N1 C19 C20 82.2(6) . . . . ?
C15 N1 C19 C20 -162.6(5) . . . . ?
Zr01 N1 C19 C20 -42.0(6) . . . . ?
C16 N1 C19 C18 -37.7(5) . . . . ?
C15 N1 C19 C18 77.5(5) . . . . ?
Zr01 N1 C19 C18 -161.9(3) . . . . ?
C17 C18 C19 N1 33.4(5) . . . . ?
C17 C18 C19 C20 -85.7(6) . . . . ?
C23 N2 C20 C19 87.4(5) . . . . ?
C24 N2 C20 C19 -158.1(5) . . . . ?
Zr01 N2 C20 C19 -36.9(5) . . . . ?
C23 N2 C20 C21 -32.3(5) . . . . ?
C24 N2 C20 C21 82.2(5) . . . . ?
Zr01 N2 C20 C21 -156.6(3) . . . . ?
N1 C19 C20 N2 52.2(6) . . . . ?
C18 C19 C20 N2 167.9(4) . . . . ?
N1 C19 C20 C21 169.6(4) . . . . ?
C18 C19 C20 C21 -74.7(6) . . . . ?
N2 C20 C21 C22 13.3(6) . . . . ?
C19 C20 C21 C22 -106.8(6) . . . . ?
C20 C21 C22 C23 10.6(6) . . . . ?
C20 N2 C23 C22 39.4(5) . . . . ?
C24 N2 C23 C22 -78.1(5) . . . . ?
Zr01 N2 C23 C22 163.5(3) . . . . ?
C21 C22 C23 N2 -30.8(6) . . . . ?
C20 N2 C24 C25 52.4(6) . . . . ?
C23 N2 C24 C25 164.5(5) . . . . ?
Zr01 N2 C24 C25 -72.6(5) . . . . ?
N2 C24 C25 C30 53.5(7) . . . . ?
N2 C24 C25 C26 -126.0(5) . . . . ?
C30 C25 C26 C27 2.6(8) . . . . ?
C24 C25 C26 C27 -177.9(5) . . . . ?
C25 C26 C27 C28 -3.1(9) . . . . ?
C25 C26 C27 C32 179.7(5) . . . . ?
C26 C27 C28 C29 2.6(8) . . . . ?
C32 C27 C28 C29 179.8(5) . . . . ?
C27 C28 C29 C30 -1.6(8) . . . . ?
C27 C28 C29 C31 178.5(5) . . . . ?
Zr01 O4 C30 C25 -22.0(8) . . . . ?
Zr01 O4 C30 C29 157.6(4) . . . . ?
C26 C25 C30 O4 178.1(5) . . . . ?
C24 C25 C30 O4 -1.4(7) . . . . ?
C26 C25 C30 C29 -1.5(8) . . . . ?
C24 C25 C30 C29 179.0(5) . . . . ?
C28 C29 C30 O4 -178.6(4) . . . . ?
C31 C29 C30 O4 1.3(8) . . . . ?
C28 C29 C30 C25 1.0(8) . . . . ?
C31 C29 C30 C25 -179.1(5) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF



#====END
_database_code_depnum_ccdc_archive 'CCDC 1027441'
