#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:35:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179926 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/21/7022120.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_7022120
loop_
_publ_author_name
'El-Zoghbi, Ibrahim'
'Whitehorne, Todd J. J.'
'Schaper, Frank'
_publ_section_title
;
 Exceptionally high lactide polymerization activity of zirconium complexes
 with bridged diketiminate ligands.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9376
_journal_page_last               9387
_journal_paper_doi               10.1039/c2dt31761c
_journal_volume                  42
_journal_year                    2013
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C34 H48 N4 Zr'
_chemical_formula_sum            'C34 H48 N4 Zr'
_chemical_formula_weight         603.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 91.042(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4759(9)
_cell_length_b                   14.9142(12)
_cell_length_c                   18.6288(14)
_cell_measurement_reflns_used    55149
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.31
_cell_measurement_theta_min      3.80
_cell_volume                     3187.9(4)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            116139
_diffrn_reflns_theta_full        69.81
_diffrn_reflns_theta_max         69.81
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    3.021
_exptl_absorpt_correction_T_max  0.7393
_exptl_absorpt_correction_T_min  0.5469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.391
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5989
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0483P)²+5.7398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                5599
_reflns_number_total             5989
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2dt31761c.txt
_cod_data_source_block           todd34
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (124
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (252
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (206 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7022120
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.38132(2) 0.797022(18) 0.244497(14) 0.02605(11) Uani 1 1 d . . .
N2 N 0.2842(2) 0.7871(2) 0.13477(15) 0.0316(6) Uani 1 1 d . C .
N4 N 0.5738(2) 0.79992(19) 0.28881(15) 0.0284(6) Uani 1 1 d . C .
C6 C 0.1396(4) 0.6880(3) 0.1807(2) 0.0561(12) Uani 1 1 d D . .
H6 H 0.1005 0.6352 0.1688 0.067 Uiso 1 1 calc R A 1
C7 C 0.2022(3) 0.7241(3) 0.1247(2) 0.0416(9) Uani 1 1 d D C .
C8 C 0.1716(5) 0.6918(3) 0.0500(3) 0.0613(13) Uani 1 1 d . . .
H8A H 0.2415 0.6850 0.0231 0.092 Uiso 1 1 calc R C .
H8B H 0.1215 0.7348 0.0267 0.092 Uiso 1 1 calc R . .
H8C H 0.1323 0.6351 0.0528 0.092 Uiso 1 1 calc R . .
C9 C 0.3049(3) 0.8443(2) 0.07408(18) 0.0323(7) Uani 1 1 d . . .
C10 C 0.2228(3) 0.9105(3) 0.0574(2) 0.0417(9) Uani 1 1 d . C .
C11 C 0.2432(4) 0.9678(3) -0.0004(2) 0.0527(11) Uani 1 1 d . . .
H11A H 0.1876 1.0108 -0.0128 0.063 Uiso 1 1 calc R C .
C12 C 0.3435(4) 0.9622(3) -0.0393(2) 0.0510(11) Uani 1 1 d . C .
H12A H 0.3562 1.0014 -0.0771 0.061 Uiso 1 1 calc R . .
C13 C 0.4238(4) 0.8985(3) -0.0218(2) 0.0456(10) Uani 1 1 d . . .
H13A H 0.4922 0.8953 -0.0477 0.055 Uiso 1 1 calc R C .
C14 C 0.4063(3) 0.8378(3) 0.03423(19) 0.0398(9) Uani 1 1 d . C .
C15 C 0.4963(5) 0.7694(4) 0.0521(3) 0.0673(14) Uani 1 1 d . . .
H15A H 0.4610 0.7111 0.0526 0.101 Uiso 1 1 calc R C .
H15B H 0.5300 0.7822 0.0985 0.101 Uiso 1 1 calc R . .
H15C H 0.5560 0.7709 0.0167 0.101 Uiso 1 1 calc R . .
C16 C 0.1145(4) 0.9217(4) 0.1014(3) 0.0597(13) Uani 1 1 d . . .
H16A H 0.0706 0.9722 0.0838 0.090 Uiso 1 1 calc R C .
H16B H 0.1365 0.9316 0.1507 0.090 Uiso 1 1 calc R . .
H16C H 0.0677 0.8685 0.0976 0.090 Uiso 1 1 calc R . .
C26 C 0.5255(3) 0.7136(3) 0.3916(2) 0.0426(9) Uani 1 1 d D . .
H26 H 0.5432 0.6603 0.4153 0.051 Uiso 1 1 calc R B 1
C27 C 0.6055(3) 0.7495(2) 0.34443(19) 0.0336(8) Uani 1 1 d D C .
C28 C 0.7327(3) 0.7323(3) 0.3614(2) 0.0474(10) Uani 1 1 d . . .
H28A H 0.7690 0.7062 0.3204 0.071 Uiso 1 1 calc R C .
H28B H 0.7395 0.6920 0.4014 0.071 Uiso 1 1 calc R . .
H28C H 0.7705 0.7880 0.3733 0.071 Uiso 1 1 calc R . .
C29 C 0.6644(3) 0.8551(2) 0.25882(19) 0.0324(7) Uani 1 1 d . . .
C30 C 0.6865(3) 0.9387(3) 0.2904(2) 0.0446(9) Uani 1 1 d . C .
C31 C 0.7716(4) 0.9938(3) 0.2598(3) 0.0569(12) Uani 1 1 d . . .
H31A H 0.7869 1.0497 0.2800 0.068 Uiso 1 1 calc R C .
C32 C 0.8326(4) 0.9671(3) 0.2012(3) 0.0554(12) Uani 1 1 d . C .
H32A H 0.8867 1.0055 0.1809 0.066 Uiso 1 1 calc R . .
C33 C 0.8137(3) 0.8837(3) 0.1725(2) 0.0473(10) Uani 1 1 d . . .
H33A H 0.8572 0.8652 0.1336 0.057 Uiso 1 1 calc R C .
C34 C 0.7302(3) 0.8261(3) 0.2007(2) 0.0351(8) Uani 1 1 d . C .
C35 C 0.7230(4) 0.7319(3) 0.1721(2) 0.0452(9) Uani 1 1 d . . .
H35A H 0.6509 0.7051 0.1864 0.068 Uiso 1 1 calc R C .
H35B H 0.7871 0.6974 0.1911 0.068 Uiso 1 1 calc R . .
H35C H 0.7263 0.7331 0.1207 0.068 Uiso 1 1 calc R . .
C36 C 0.6239(4) 0.9670(3) 0.3571(3) 0.0599(12) Uani 1 1 d . . .
H36A H 0.5417 0.9573 0.3504 0.090 Uiso 1 1 calc R C .
H36B H 0.6381 1.0295 0.3661 0.090 Uiso 1 1 calc R . .
H36C H 0.6518 0.9323 0.3972 0.090 Uiso 1 1 calc R . .
C37 C 0.4282(3) 0.6509(2) 0.2227(2) 0.0346(8) Uani 1 1 d . C .
H37A H 0.3623 0.6209 0.2013 0.052 Uiso 1 1 calc R . .
H37B H 0.4495 0.6220 0.2670 0.052 Uiso 1 1 calc R . .
H37C H 0.4926 0.6485 0.1905 0.052 Uiso 1 1 calc R . .
C38 C 0.4274(3) 0.9344(3) 0.20167(19) 0.0361(8) Uani 1 1 d . C .
H38A H 0.3612 0.9591 0.1763 0.054 Uiso 1 1 calc R . .
H38B H 0.4916 0.9292 0.1696 0.054 Uiso 1 1 calc R . .
H38C H 0.4487 0.9731 0.2409 0.054 Uiso 1 1 calc R . .
C4A C 0.0252(6) 0.6724(5) 0.2889(4) 0.0464(17) Uiso 0.592(6) 1 d PDU C 1
H4A1 H 0.0238 0.6947 0.3372 0.070 Uiso 0.592(6) 1 calc PR C 1
H4A2 H 0.0353 0.6086 0.2897 0.070 Uiso 0.592(6) 1 calc PR C 1
H4A3 H -0.0470 0.6869 0.2647 0.070 Uiso 0.592(6) 1 calc PR C 1
C5A C 0.1242(6) 0.7149(6) 0.2499(3) 0.0401(19) Uiso 0.592(6) 1 d PDU C 1
N1A N 0.1949(4) 0.7800(4) 0.2724(3) 0.0311(14) Uiso 0.592(6) 1 d PDU C 1
C3A C 0.1556(5) 0.8241(4) 0.3392(3) 0.0317(14) Uani 0.592(6) 1 d PDU C 1
H3AA H 0.1314 0.7781 0.3734 0.038 Uiso 0.592(6) 1 calc PR C 1
C2A C 0.0545(6) 0.8915(5) 0.3269(4) 0.0382(17) Uani 0.592(6) 1 d PDU C 1
H2AA H 0.0757 0.9350 0.2907 0.046 Uiso 0.592(6) 1 calc PR C 1
H2AB H -0.0147 0.8600 0.3101 0.046 Uiso 0.592(6) 1 calc PR C 1
C1A C 0.0294(6) 0.9395(5) 0.3976(4) 0.0446(17) Uani 0.592(6) 1 d PDU C 1
H1AA H -0.0292 0.9852 0.3888 0.054 Uiso 0.592(6) 1 calc PR C 1
H1AB H -0.0026 0.8965 0.4311 0.054 Uiso 0.592(6) 1 calc PR C 1
C21A C 0.1368(11) 0.9832(8) 0.4322(7) 0.044(3) Uani 0.592(6) 1 d PDU C 1
H21A H 0.1624 1.0324 0.4023 0.053 Uiso 0.592(6) 1 calc PR C 1
H21B H 0.1168 1.0073 0.4787 0.053 Uiso 0.592(6) 1 calc PR C 1
C22A C 0.2352(8) 0.9161(6) 0.4414(4) 0.0407(19) Uani 0.592(6) 1 d PDU C 1
H22A H 0.2134 0.8703 0.4756 0.049 Uiso 0.592(6) 1 calc PR C 1
H22B H 0.3044 0.9463 0.4599 0.049 Uiso 0.592(6) 1 calc PR C 1
C23A C 0.2611(5) 0.8729(4) 0.3692(3) 0.0306(13) Uani 0.592(6) 1 d PDU C 1
H23A H 0.2717 0.9236 0.3366 0.037 Uiso 0.592(6) 1 calc PR C 1
N3A N 0.3661(4) 0.8178(4) 0.3603(3) 0.0316(15) Uiso 0.592(6) 1 d PDU C 1
C25A C 0.4174(4) 0.7564(5) 0.4043(3) 0.0353(18) Uiso 0.592(6) 1 d PDU C 1
C24A C 0.3547(6) 0.7339(5) 0.4734(3) 0.0440(17) Uiso 0.592(6) 1 d PDU C 1
H24A H 0.2838 0.7678 0.4756 0.066 Uiso 0.592(6) 1 calc PR C 1
H24B H 0.4039 0.7486 0.5139 0.066 Uiso 0.592(6) 1 calc PR C 1
H24C H 0.3368 0.6710 0.4742 0.066 Uiso 0.592(6) 1 calc PR C 1
C5B C 0.1290(9) 0.7398(8) 0.2447(5) 0.055(4) Uiso 0.408(6) 1 d PDU C 2
C4B C 0.0262(10) 0.7267(10) 0.2940(6) 0.065(3) Uiso 0.408(6) 1 d PDU C 2
H4B1 H 0.0330 0.7672 0.3339 0.098 Uiso 0.408(6) 1 calc PR C 2
H4B2 H 0.0257 0.6661 0.3113 0.098 Uiso 0.408(6) 1 calc PR C 2
H4B3 H -0.0451 0.7385 0.2679 0.098 Uiso 0.408(6) 1 calc PR C 2
N1B N 0.1921(6) 0.8095(6) 0.2723(4) 0.032(2) Uiso 0.408(6) 1 d PDU C 2
C3B C 0.1923(8) 0.8734(6) 0.3342(4) 0.0341(19) Uani 0.408(6) 1 d PDU C 2
H3BA H 0.2397 0.9243 0.3187 0.041 Uiso 0.408(6) 1 calc PR C 2
C2B C 0.0770(8) 0.9150(8) 0.3588(6) 0.042(2) Uani 0.408(6) 1 d PDU C 2
H2BA H 0.0363 0.9425 0.3183 0.051 Uiso 0.408(6) 1 calc PR C 2
H2BB H 0.0272 0.8690 0.3786 0.051 Uiso 0.408(6) 1 calc PR C 2
C1B C 0.1062(18) 0.9857(11) 0.4160(9) 0.045(4) Uani 0.408(6) 1 d PDU C 2
H1BA H 0.1507 1.0336 0.3943 0.053 Uiso 0.408(6) 1 calc PR C 2
H1BB H 0.0343 1.0113 0.4334 0.053 Uiso 0.408(6) 1 calc PR C 2
C21B C 0.1759(9) 0.9471(7) 0.4794(5) 0.045(3) Uani 0.408(6) 1 d PD C 2
H21C H 0.1954 0.9948 0.5129 0.054 Uiso 0.408(6) 1 calc PR C 2
H21D H 0.1286 0.9035 0.5043 0.054 Uiso 0.408(6) 1 calc PR C 2
C22B C 0.2869(10) 0.9026(8) 0.4547(5) 0.039(2) Uani 0.408(6) 1 d PDU C 2
H22C H 0.3257 0.8737 0.4952 0.046 Uiso 0.408(6) 1 calc PR C 2
H22D H 0.3390 0.9476 0.4358 0.046 Uiso 0.408(6) 1 calc PR C 2
C23B C 0.2594(7) 0.8325(6) 0.3963(4) 0.031(2) Uani 0.408(6) 1 d PDU C 2
H23B H 0.2120 0.7848 0.4172 0.038 Uiso 0.408(6) 1 calc PR C 2
N3B N 0.3619(6) 0.7915(6) 0.3631(4) 0.025(2) Uiso 0.408(6) 1 d PDU C 2
C25B C 0.4104(5) 0.7296(8) 0.4058(4) 0.036(3) Uiso 0.408(6) 1 d PDU C 2
C24B C 0.3649(9) 0.6844(8) 0.4720(5) 0.046(2) Uiso 0.408(6) 1 d PDU C 2
H24D H 0.2847 0.7003 0.4781 0.068 Uiso 0.408(6) 1 calc PR C 2
H24E H 0.4098 0.7035 0.5133 0.068 Uiso 0.408(6) 1 calc PR C 2
H24F H 0.3714 0.6205 0.4668 0.068 Uiso 0.408(6) 1 calc PR C 2
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N3A Zr1 N1A 72.04(18) y
N3A Zr1 C38 104.0(2) y
N1B Zr1 C38 103.8(3) y
N1A Zr1 C38 114.63(19) y
N1B Zr1 N3B 70.1(2) y
C38 Zr1 N3B 114.3(2) y
N3A Zr1 C37 109.50(19) y
N1B Zr1 C37 110.6(2) y
N1A Zr1 C37 99.43(19) y
C38 Zr1 C37 138.04(14) y
N3B Zr1 C37 99.8(2) y
N3A Zr1 N2 146.44(14) y
N1B Zr1 N2 75.94(18) y
N1A Zr1 N2 75.50(15) y
C38 Zr1 N2 81.88(12) y
N3B Zr1 N2 144.95(19) y
C37 Zr1 N2 83.85(12) y
N3A Zr1 N4 75.04(14) y
N1B Zr1 N4 145.58(18) y
N1A Zr1 N4 145.42(15) y
C38 Zr1 N4 83.28(12) y
N3B Zr1 N4 76.22(18) y
C37 Zr1 N4 81.76(11) y
N2 Zr1 N4 138.38(10) y
C7 N2 C9 115.6(3) y
C7 N2 Zr1 119.6(2) y
C9 N2 Zr1 124.8(2) y
C27 N4 C29 115.8(3) y
C27 N4 Zr1 120.5(2) y
C29 N4 Zr1 123.6(2) y
C5A C6 C7 132.4(5) y
C5A C6 C5B 15.8(6) y
C7 C6 C5B 118.1(6) y
C5A C6 H6 113.8 y
C7 C6 H6 113.8 y
C5B C6 H6 127.5 y
N2 C7 C6 122.6(4) y
N2 C7 C8 120.3(4) y
C6 C7 C8 117.0(4) y
C7 C8 H8A 109.5 y
C7 C8 H8B 109.5 y
H8A C8 H8B 109.5 y
C7 C8 H8C 109.5 y
H8A C8 H8C 109.5 y
H8B C8 H8C 109.5 y
C14 C9 C10 119.8(3) y
C14 C9 N2 121.9(3) y
C10 C9 N2 118.3(3) y
C9 C10 C11 118.9(4) y
C9 C10 C16 121.0(4) y
C11 C10 C16 120.1(4) y
C12 C11 C10 121.5(4) y
C12 C11 H11A 119.3 y
C10 C11 H11A 119.3 y
C13 C12 C11 119.2(4) y
C13 C12 H12A 120.4 y
C11 C12 H12A 120.4 y
C12 C13 C14 121.7(4) y
C12 C13 H13A 119.2 y
C14 C13 H13A 119.2 y
C9 C14 C13 119.0(4) y
C9 C14 C15 120.8(4) y
C13 C14 C15 120.2(4) y
C14 C15 H15A 109.5 y
C14 C15 H15B 109.5 y
H15A C15 H15B 109.5 y
C14 C15 H15C 109.5 y
H15A C15 H15C 109.5 y
H15B C15 H15C 109.5 y
C10 C16 H16A 109.5 y
C10 C16 H16B 109.5 y
H16A C16 H16B 109.5 y
C10 C16 H16C 109.5 y
H16A C16 H16C 109.5 y
H16B C16 H16C 109.5 y
C25B C26 C27 134.8(5) y
C25B C26 C25A 16.8(5) y
C27 C26 C25A 121.5(4) y
C25B C26 H26 105.0 y
C27 C26 H26 119.3 y
C25A C26 H26 119.3 y
N4 C27 C26 122.5(3) y
N4 C27 C28 120.7(3) y
C26 C27 C28 116.7(3) y
C27 C28 H28A 109.5 y
C27 C28 H28B 109.5 y
H28A C28 H28B 109.5 y
C27 C28 H28C 109.5 y
H28A C28 H28C 109.5 y
H28B C28 H28C 109.5 y
C34 C29 C30 120.3(3) y
C34 C29 N4 121.6(3) y
C30 C29 N4 118.1(3) y
C29 C30 C31 118.2(4) y
C29 C30 C36 120.7(4) y
C31 C30 C36 121.1(4) y
C32 C31 C30 121.6(4) y
C32 C31 H31A 119.2 y
C30 C31 H31A 119.2 y
C31 C32 C33 119.8(4) y
C31 C32 H32A 120.1 y
C33 C32 H32A 120.1 y
C32 C33 C34 121.0(4) y
C32 C33 H33A 119.5 y
C34 C33 H33A 119.5 y
C33 C34 C29 119.0(4) y
C33 C34 C35 118.3(4) y
C29 C34 C35 122.4(3) y
C34 C35 H35A 109.5 y
C34 C35 H35B 109.5 y
H35A C35 H35B 109.5 y
C34 C35 H35C 109.5 y
H35A C35 H35C 109.5 y
H35B C35 H35C 109.5 y
C30 C36 H36A 109.5 y
C30 C36 H36B 109.5 y
H36A C36 H36B 109.5 y
C30 C36 H36C 109.5 y
H36A C36 H36C 109.5 y
H36B C36 H36C 109.5 y
Zr1 C37 H37A 109.5 y
Zr1 C37 H37B 109.5 y
H37A C37 H37B 109.5 y
Zr1 C37 H37C 109.5 y
H37A C37 H37C 109.5 y
H37B C37 H37C 109.5 y
Zr1 C38 H38A 109.5 y
Zr1 C38 H38B 109.5 y
H38A C38 H38B 109.5 y
Zr1 C38 H38C 109.5 y
H38A C38 H38C 109.5 y
H38B C38 H38C 109.5 y
C5A C4A H4A1 109.5 y
C5A C4A H4A2 109.5 y
H4A1 C4A H4A2 109.5 y
C5A C4A H4A3 109.5 y
H4A1 C4A H4A3 109.5 y
H4A2 C4A H4A3 109.5 y
N1A C5A C6 115.1(5) y
N1A C5A C4A 128.3(5) y
C6 C5A C4A 116.4(5) y
C5A N1A C3A 113.3(5) y
C5A N1A Zr1 126.4(4) y
C3A N1A Zr1 117.0(4) y
N1A C3A C23A 105.7(4) y
N1A C3A C2A 113.7(5) y
C23A C3A C2A 109.6(6) y
N1A C3A H3AA 109.3 y
C23A C3A H3AA 109.3 y
C2A C3A H3AA 109.3 y
C1A C2A C3A 109.2(6) y
C1A C2A H2AA 109.8 y
C3A C2A H2AA 109.8 y
C1A C2A H2AB 109.8 y
C3A C2A H2AB 109.8 y
H2AA C2A H2AB 108.3 y
C21A C1A C2A 113.5(7) y
C21A C1A H1AA 108.9 y
C2A C1A H1AA 108.9 y
C21A C1A H1AB 108.9 y
C2A C1A H1AB 108.9 y
H1AA C1A H1AB 107.7 y
C22A C21A C1A 111.1(8) y
C22A C21A H21A 109.4 y
C1A C21A H21A 109.4 y
C22A C21A H21B 109.4 y
C1A C21A H21B 109.4 y
H21A C21A H21B 108.0 y
C21A C22A C23A 109.6(7) y
C21A C22A H22A 109.7 y
C23A C22A H22A 109.7 y
C21A C22A H22B 109.7 y
C23A C22A H22B 109.7 y
H22A C22A H22B 108.2 y
N3A C23A C3A 110.0(5) y
N3A C23A C22A 120.6(6) y
C3A C23A C22A 111.2(5) y
N3A C23A H23A 104.4 y
C3A C23A H23A 104.4 y
C22A C23A H23A 104.4 y
C25A N3A C23A 131.0(5) y
C25A N3A Zr1 117.3(4) y
C23A N3A Zr1 105.7(4) y
C26 C25A N3A 125.0(5) y
C26 C25A C24A 118.0(5) y
N3A C25A C24A 116.9(5) y
C25A C24A H24A 109.5 y
C25A C24A H24B 109.5 y
H24A C24A H24B 109.5 y
C25A C24A H24C 109.5 y
H24A C24A H24C 109.5 y
H24B C24A H24C 109.5 y
C6 C5B C4B 120.9(8) y
C6 C5B N1B 132.5(7) y
C4B C5B N1B 106.4(7) y
C5B C4B H4B1 109.5 y
C5B C4B H4B2 109.5 y
H4B1 C4B H4B2 109.5 y
C5B C4B H4B3 109.5 y
H4B1 C4B H4B3 109.5 y
H4B2 C4B H4B3 109.5 y
C3B N1B C5B 140.4(7) y
C3B N1B Zr1 104.0(5) y
C5B N1B Zr1 111.0(6) y
N1B C3B C23B 109.1(6) y
N1B C3B C2B 119.8(8) y
C23B C3B C2B 111.4(7) y
N1B C3B H3BA 105.1 y
C23B C3B H3BA 105.1 y
C2B C3B H3BA 105.1 y
C1B C2B C3B 107.8(10) y
C1B C2B H2BA 110.1 y
C3B C2B H2BA 110.1 y
C1B C2B H2BB 110.1 y
C3B C2B H2BB 110.1 y
H2BA C2B H2BB 108.5 y
C21B C1B C2B 112.5(11) y
C21B C1B H1BA 109.1 y
C2B C1B H1BA 109.1 y
C21B C1B H1BB 109.1 y
C2B C1B H1BB 109.1 y
H1BA C1B H1BB 107.8 y
C22B C21B C1B 111.2(10) y
C22B C21B H21C 109.4 y
C1B C21B H21C 109.4 y
C22B C21B H21D 109.4 y
C1B C21B H21D 109.4 y
H21C C21B H21D 108.0 y
C21B C22B C23B 110.5(8) y
C21B C22B H22C 109.5 y
C23B C22B H22C 109.5 y
C21B C22B H22D 109.5 y
C23B C22B H22D 109.5 y
H22C C22B H22D 108.1 y
N3B C23B C3B 104.3(6) y
N3B C23B C22B 115.1(7) y
C3B C23B C22B 111.3(8) y
N3B C23B H23B 108.7 y
C3B C23B H23B 108.7 y
C22B C23B H23B 108.7 y
C25B N3B C23B 111.4(6) y
C25B N3B Zr1 124.7(5) y
C23B N3B Zr1 119.8(5) y
N3B C25B C26 113.4(6) y
N3B C25B C24B 130.6(6) y
C26 C25B C24B 115.4(6) y
C25B C24B H24D 109.5 y
C25B C24B H24E 109.5 y
H24D C24B H24E 109.5 y
C25B C24B H24F 109.5 y
H24D C24B H24F 109.5 y
H24E C24B H24F 109.5 y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 N3A 2.190(5) y
Zr1 N1B 2.250(7) y
Zr1 N1A 2.226(5) y
Zr1 C38 2.265(4) y
Zr1 N3B 2.226(7) y
Zr1 C37 2.283(3) y
Zr1 N2 2.315(3) y
Zr1 N4 2.344(3) y
N2 C7 1.340(5) y
N2 C9 1.440(4) y
N4 C27 1.326(4) y
N4 C29 1.447(4) y
C6 C5A 1.366(5) y
C6 C7 1.386(6) y
C6 C5B 1.428(6) y
C6 H6 0.9300 y
C7 C8 1.507(6) y
C8 H8A 0.9600 y
C8 H8B 0.9600 y
C8 H8C 0.9600 y
C9 C14 1.395(5) y
C9 C10 1.396(5) y
C10 C11 1.397(6) y
C10 C16 1.510(6) y
C11 C12 1.374(7) y
C11 H11A 0.9300 y
C12 C13 1.359(6) y
C12 H12A 0.9300 y
C13 C14 1.399(6) y
C13 H13A 0.9300 y
C14 C15 1.484(6) y
C15 H15A 0.9600 y
C15 H15B 0.9600 y
C15 H15C 0.9600 y
C16 H16A 0.9600 y
C16 H16B 0.9600 y
C16 H16C 0.9600 y
C26 C25B 1.373(6) y
C26 C27 1.390(5) y
C26 C25A 1.419(5) y
C26 H26 0.9300 y
C27 C28 1.509(5) y
C28 H28A 0.9600 y
C28 H28B 0.9600 y
C28 H28C 0.9600 y
C29 C34 1.399(5) y
C29 C30 1.400(5) y
C30 C31 1.404(6) y
C30 C36 1.507(6) y
C31 C32 1.366(7) y
C31 H31A 0.9300 y
C32 C33 1.369(7) y
C32 H32A 0.9300 y
C33 C34 1.398(5) y
C33 H33A 0.9300 y
C34 C35 1.505(6) y
C35 H35A 0.9600 y
C35 H35B 0.9600 y
C35 H35C 0.9600 y
C36 H36A 0.9600 y
C36 H36B 0.9600 y
C36 H36C 0.9600 y
C37 H37A 0.9600 y
C37 H37B 0.9600 y
C37 H37C 0.9600 y
C38 H38A 0.9600 y
C38 H38B 0.9600 y
C38 H38C 0.9600 y
C4A C5A 1.500(8) y
C4A H4A1 0.9600 y
C4A H4A2 0.9600 y
C4A H4A3 0.9600 y
C5A N1A 1.329(6) y
N1A C3A 1.484(7) y
C3A C23A 1.512(8) y
C3A C2A 1.549(7) y
C3A H3AA 0.9800 y
C2A C1A 1.531(10) y
C2A H2AA 0.9700 y
C2A H2AB 0.9700 y
C1A C21A 1.527(12) y
C1A H1AA 0.9700 y
C1A H1AB 0.9700 y
C21A C22A 1.515(12) y
C21A H21A 0.9700 y
C21A H21B 0.9700 y
C22A C23A 1.524(8) y
C22A H22A 0.9700 y
C22A H22B 0.9700 y
C23A N3A 1.470(7) y
C23A H23A 0.9800 y
N3A C25A 1.356(6) y
C25A C24A 1.524(7) y
C24A H24A 0.9600 y
C24A H24B 0.9600 y
C24A H24C 0.9600 y
C5B C4B 1.521(9) y
C5B N1B 1.362(7) y
C4B H4B1 0.9600 y
C4B H4B2 0.9600 y
C4B H4B3 0.9600 y
N1B C3B 1.496(9) y
C3B C23B 1.507(9) y
C3B C2B 1.538(9) y
C3B H3BA 0.9800 y
C2B C1B 1.533(14) y
C2B H2BA 0.9700 y
C2B H2BB 0.9700 y
C1B C21B 1.527(13) y
C1B H1BA 0.9700 y
C1B H1BB 0.9700 y
C21B C22B 1.515(12) y
C21B H21C 0.9700 y
C21B H21D 0.9700 y
C22B C23B 1.537(9) y
C22B H22C 0.9700 y
C22B H22D 0.9700 y
C23B N3B 1.472(8) y
C23B H23B 0.9800 y
N3B C25B 1.334(7) y
C25B C24B 1.508(8) y
C24B H24D 0.9600 y
C24B H24E 0.9600 y
C24B H24F 0.9600 y
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_publ_flag
N3A Zr1 N2 C7 -59.7(5) y
N1B Zr1 N2 C7 -56.3(4) y
N1A Zr1 N2 C7 -44.7(3) y
C38 Zr1 N2 C7 -162.8(3) y
N3B Zr1 N2 C7 -41.5(5) y
C37 Zr1 N2 C7 56.7(3) y
N4 Zr1 N2 C7 126.9(3) y
N3A Zr1 N2 C9 120.6(4) y
N1B Zr1 N2 C9 123.9(4) y
N1A Zr1 N2 C9 135.6(3) y
C38 Zr1 N2 C9 17.4(3) y
N3B Zr1 N2 C9 138.7(4) y
C37 Zr1 N2 C9 -123.0(3) y
N4 Zr1 N2 C9 -52.8(3) y
N3A Zr1 N4 C27 50.2(3) y
N1B Zr1 N4 C27 52.0(5) y
N1A Zr1 N4 C27 32.0(4) y
C38 Zr1 N4 C27 156.7(3) y
N3B Zr1 N4 C27 39.6(3) y
C37 Zr1 N4 C27 -62.6(3) y
N2 Zr1 N4 C27 -133.6(3) y
N3A Zr1 N4 C29 -129.7(3) y
N1B Zr1 N4 C29 -127.8(5) y
N1A Zr1 N4 C29 -147.8(4) y
C38 Zr1 N4 C29 -23.2(3) y
N3B Zr1 N4 C29 -140.2(3) y
C37 Zr1 N4 C29 117.5(3) y
N2 Zr1 N4 C29 46.5(3) y
C9 N2 C7 C6 -154.2(4) y
Zr1 N2 C7 C6 26.1(5) y
C9 N2 C7 C8 23.6(5) y
Zr1 N2 C7 C8 -156.1(3) y
C5A C6 C7 N2 15.4(9) y
C5B C6 C7 N2 23.7(9) y
C5A C6 C7 C8 -162.4(6) y
C5B C6 C7 C8 -154.2(7) y
C7 N2 C9 C14 -108.2(4) y
Zr1 N2 C9 C14 71.6(4) y
C7 N2 C9 C10 74.7(4) y
Zr1 N2 C9 C10 -105.5(3) y
C14 C9 C10 C11 1.4(6) y
N2 C9 C10 C11 178.6(4) y
C14 C9 C10 C16 -177.5(4) y
N2 C9 C10 C16 -0.3(6) y
C9 C10 C11 C12 -2.1(7) y
C16 C10 C11 C12 176.8(4) y
C10 C11 C12 C13 0.9(7) y
C11 C12 C13 C14 0.9(6) y
C10 C9 C14 C13 0.4(5) y
N2 C9 C14 C13 -176.7(3) y
C10 C9 C14 C15 178.5(4) y
N2 C9 C14 C15 1.5(6) y
C12 C13 C14 C9 -1.5(6) y
C12 C13 C14 C15 -179.7(4) y
C29 N4 C27 C26 160.9(4) y
Zr1 N4 C27 C26 -19.0(5) y
C29 N4 C27 C28 -16.0(5) y
Zr1 N4 C27 C28 164.2(3) y
C25B C26 C27 N4 -15.2(10) y
C25A C26 C27 N4 -28.2(7) y
C25B C26 C27 C28 161.7(8) y
C25A C26 C27 C28 148.7(5) y
C27 N4 C29 C34 94.2(4) y
Zr1 N4 C29 C34 -86.0(4) y
C27 N4 C29 C30 -84.7(4) y
Zr1 N4 C29 C30 95.2(3) y
C34 C29 C30 C31 3.3(6) y
N4 C29 C30 C31 -177.8(4) y
C34 C29 C30 C36 -174.4(4) y
N4 C29 C30 C36 4.5(5) y
C29 C30 C31 C32 -0.5(7) y
C36 C30 C31 C32 177.1(4) y
C30 C31 C32 C33 -2.1(7) y
C31 C32 C33 C34 2.1(7) y
C32 C33 C34 C29 0.7(6) y
C32 C33 C34 C35 -173.3(4) y
C30 C29 C34 C33 -3.4(5) y
N4 C29 C34 C33 177.8(3) y
C30 C29 C34 C35 170.3(4) y
N4 C29 C34 C35 -8.5(5) y
C7 C6 C5A N1A -11.7(11) y
C5B C6 C5A N1A -39(2) y
C7 C6 C5A C4A 164.0(6) y
C5B C6 C5A C4A 136(3) y
C6 C5A N1A C3A 164.3(6) y
C4A C5A N1A C3A -10.9(11) y
C6 C5A N1A Zr1 -37.2(10) y
C4A C5A N1A Zr1 147.7(6) y
N3A Zr1 N1A C5A -134.7(6) y
N1B Zr1 N1A C5A 144.7(16) y
C38 Zr1 N1A C5A 127.8(6) y
N3B Zr1 N1A C5A -124.1(6) y
C37 Zr1 N1A C5A -27.1(6) y
N2 Zr1 N1A C5A 54.0(6) y
N4 Zr1 N1A C5A -116.2(6) y
N3A Zr1 N1A C3A 23.2(4) y
N1B Zr1 N1A C3A -57.4(12) y
C38 Zr1 N1A C3A -74.4(5) y
N3B Zr1 N1A C3A 33.8(5) y
C37 Zr1 N1A C3A 130.7(4) y
N2 Zr1 N1A C3A -148.2(5) y
N4 Zr1 N1A C3A 41.6(6) y
C5A N1A C3A C23A 162.3(6) y
Zr1 N1A C3A C23A 1.6(6) y
C5A N1A C3A C2A -77.5(8) y
Zr1 N1A C3A C2A 121.8(5) y
N1A C3A C2A C1A -174.4(6) y
C23A C3A C2A C1A -56.5(7) y
C3A C2A C1A C21A 53.6(9) y
C2A C1A C21A C22A -53.7(12) y
C1A C21A C22A C23A 55.0(12) y
N1A C3A C23A N3A -39.7(7) y
C2A C3A C23A N3A -162.5(5) y
N1A C3A C23A C22A -175.9(6) y
C2A C3A C23A C22A 61.2(7) y
C21A C22A C23A N3A 168.8(8) y
C21A C22A C23A C3A -60.2(10) y
C3A C23A N3A C25A -90.8(8) y
C22A C23A N3A C25A 40.7(11) y
C3A C23A N3A Zr1 60.3(6) y
C22A C23A N3A Zr1 -168.1(6) y
N1B Zr1 N3A C25A 124.9(6) y
N1A Zr1 N3A C25A 113.1(5) y
C38 Zr1 N3A C25A -135.1(5) y
N3B Zr1 N3A C25A 39.1(12) y
C37 Zr1 N3A C25A 19.2(5) y
N2 Zr1 N3A C25A 128.4(4) y
N4 Zr1 N3A C25A -56.2(5) y
N1B Zr1 N3A C23A -30.9(4) y
N1A Zr1 N3A C23A -42.7(4) y
C38 Zr1 N3A C23A 69.0(4) y
N3B Zr1 N3A C23A -116.7(14) y
C37 Zr1 N3A C23A -136.6(4) y
N2 Zr1 N3A C23A -27.4(6) y
N4 Zr1 N3A C23A 148.0(4) y
C25B C26 C25A N3A -126(2) y
C27 C26 C25A N3A 19.8(10) y
C25B C26 C25A C24A 55.0(16) y
C27 C26 C25A C24A -158.7(6) y
C23A N3A C25A C26 -174.0(6) y
Zr1 N3A C25A C26 37.5(9) y
C23A N3A C25A C24A 4.5(11) y
Zr1 N3A C25A C24A -143.9(5) y
C5A C6 C5B C4B -48.9(18) y
C7 C6 C5B C4B 154.1(10) y
C5A C6 C5B N1B 137(4) y
C7 C6 C5B N1B -20.3(19) y
C6 C5B N1B C3B 176.3(10) y
C4B C5B N1B C3B 1(2) y
C6 C5B N1B Zr1 -33.1(18) y
C4B C5B N1B Zr1 151.9(8) y
N3A Zr1 N1B C3B 32.7(5) y
N1A Zr1 N1B C3B 128.3(15) y
C38 Zr1 N1B C3B -67.6(5) y
N3B Zr1 N1B C3B 43.6(5) y
C37 Zr1 N1B C3B 136.9(5) y
N2 Zr1 N1B C3B -145.4(6) y
N4 Zr1 N1B C3B 30.8(8) y
N3A Zr1 N1B C5B -128.5(8) y
N1A Zr1 N1B C5B -32.9(11) y
C38 Zr1 N1B C5B 131.2(7) y
N3B Zr1 N1B C5B -117.6(8) y
C37 Zr1 N1B C5B -24.3(8) y
N2 Zr1 N1B C5B 53.5(7) y
N4 Zr1 N1B C5B -130.4(7) y
C5B N1B C3B C23B 88.9(15) y
Zr1 N1B C3B C23B -62.9(8) y
C5B N1B C3B C2B -41.1(18) y
Zr1 N1B C3B C2B 167.1(7) y
N1B C3B C2B C1B -172.9(11) y
C23B C3B C2B C1B 58.0(13) y
C3B C2B C1B C21B -56.9(17) y
C2B C1B C21B C22B 56.3(18) y
C1B C21B C22B C23B -53.9(13) y
N1B C3B C23B N3B 42.2(9) y
C2B C3B C23B N3B 176.6(8) y
N1B C3B C23B C22B 166.8(8) y
C2B C3B C23B C22B -58.7(11) y
C21B C22B C23B N3B 174.0(8) y
C21B C22B C23B C3B 55.7(11) y
C3B C23B N3B C25B -160.4(9) y
C22B C23B N3B C25B 77.4(11) y
C3B C23B N3B Zr1 -2.1(9) y
C22B C23B N3B Zr1 -124.3(8) y
N3A Zr1 N3B C25B -138.5(18) y
N1B Zr1 N3B C25B 131.0(8) y
N1A Zr1 N3B C25B 119.0(8) y
C38 Zr1 N3B C25B -132.3(7) y
C37 Zr1 N3B C25B 22.5(8) y
N2 Zr1 N3B C25B 115.7(7) y
N4 Zr1 N3B C25B -56.4(7) y
N3A Zr1 N3B C23B 66.3(12) y
N1B Zr1 N3B C23B -24.2(6) y
N1A Zr1 N3B C23B -36.2(6) y
C38 Zr1 N3B C23B 72.5(7) y
C37 Zr1 N3B C23B -132.7(6) y
N2 Zr1 N3B C23B -39.4(9) y
N4 Zr1 N3B C23B 148.4(7) y
C23B N3B C25B C26 -157.2(8) y
Zr1 N3B C25B C26 45.8(12) y
C23B N3B C25B C24B 13.7(16) y
Zr1 N3B C25B C24B -143.3(10) y
C27 C26 C25B N3B 3.0(14) y
C25A C26 C25B N3B 44.9(13) y
C27 C26 C25B C24B -169.4(7) y
C25A C26 C25B C24B -127(2) y
