#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:06:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178617 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/28/4072814.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_4072814
loop_
_publ_author_name
'Siemeling, Ulrich'
'Auch, Tanja-Corinna'
'Tomm, Sabine'
'Fink, Heinrich'
'Bruhn, Clemens'
'Neumann, Beate'
'Stammler, Hans-Georg'
_publ_section_title
;
 Zirconium Chelates of a Bulky Ferrocene-Based Diamido Ligand
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1112
_journal_paper_doi               10.1021/om061063e
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         '2(C54 H68 Fe N2 Zr), C7 H7'
_chemical_formula_sum            'C115 H143 Fe2 N4 Zr2'
_chemical_formula_weight         1875.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.515(5)
_cell_angle_beta                 102.502(5)
_cell_angle_gamma                95.830(6)
_cell_formula_units_Z            1
_cell_length_a                   12.2718(9)
_cell_length_b                   14.0496(10)
_cell_length_c                   15.2858(10)
_cell_measurement_reflns_used    41014
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      1.42
_cell_volume                     2456.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      ' 360 frames, detector distance = 135 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31993
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.42
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.50
_diffrn_source_voltage           50
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.9346
_exptl_absorpt_correction_T_min  0.7619
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-red ver. 1.06 (Stoe & Cie. 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             993
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.708
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0052(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         8579
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0739P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                7166
_reflns_number_total             8579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om061063esi20061120_120547.cif
_cod_data_source_block           i0117
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4072814
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.9833(2) 0.14698(19) 0.92586(18) 0.0377(6) Uani 1 1 d .
C2 C 0.9987(2) 0.2264(2) 1.01056(18) 0.0442(6) Uani 1 1 d .
H2A H 1.0497 0.2875 1.0286 0.053 Uiso 1 1 calc R
C3 C 0.9246(2) 0.1973(2) 1.0621(2) 0.0485(7) Uani 1 1 d .
H3A H 0.9164 0.2358 1.1203 0.058 Uiso 1 1 calc R
C4 C 0.8651(3) 0.1010(2) 1.0116(2) 0.0497(7) Uani 1 1 d .
H4A H 0.8109 0.0632 1.0309 0.060 Uiso 1 1 calc R
C5 C 0.8992(2) 0.0696(2) 0.9275(2) 0.0454(6) Uani 1 1 d .
H5A H 0.8711 0.0081 0.8805 0.054 Uiso 1 1 calc R
C6 C 0.7766(2) 0.26359(19) 0.82896(17) 0.0345(5) Uani 1 1 d .
C7 C 0.7841(2) 0.3301(2) 0.91909(18) 0.0404(6) Uani 1 1 d .
H7A H 0.8288 0.3945 0.9450 0.049 Uiso 1 1 calc R
C8 C 0.7127(2) 0.2825(2) 0.9627(2) 0.0436(6) Uani 1 1 d .
H8A H 0.7009 0.3099 1.0227 0.052 Uiso 1 1 calc R
C9 C 0.6622(2) 0.1874(2) 0.9017(2) 0.0463(7) Uani 1 1 d .
H9A H 0.6107 0.1400 0.9138 0.056 Uiso 1 1 calc R
C10 C 0.7014(2) 0.1745(2) 0.81941(19) 0.0423(6) Uani 1 1 d .
H10A H 0.6814 0.1170 0.7672 0.051 Uiso 1 1 calc R
C11 C 1.11657(19) 0.08045(18) 0.83837(17) 0.0335(5) Uani 1 1 d .
C12 C 1.2310(2) 0.10800(18) 0.88985(17) 0.0348(5) Uani 1 1 d .
C13 C 1.3060(2) 0.04284(19) 0.87031(17) 0.0358(5) Uani 1 1 d .
H13A H 1.3829 0.0614 0.9047 0.043 Uiso 1 1 calc R
C14 C 1.2730(2) -0.04860(19) 0.80242(18) 0.0355(5) Uani 1 1 d .
C15 C 1.1596(2) -0.07471(19) 0.75405(18) 0.0364(5) Uani 1 1 d .
H15A H 1.1353 -0.1372 0.7080 0.044 Uiso 1 1 calc R
C16 C 1.0800(2) -0.01236(19) 0.77062(17) 0.0357(5) Uani 1 1 d .
C17 C 1.2738(2) 0.20511(19) 0.96751(18) 0.0394(6) Uani 1 1 d .
H17A H 1.2144 0.2485 0.9617 0.047 Uiso 1 1 calc R
C18 C 1.2878(3) 0.1845(2) 1.0628(2) 0.0507(7) Uani 1 1 d .
H18A H 1.3424 0.1389 1.0692 0.061 Uiso 1 1 calc R
H18B H 1.2146 0.1541 1.0677 0.061 Uiso 1 1 calc R
H18C H 1.3152 0.2472 1.1124 0.061 Uiso 1 1 calc R
C19 C 1.3830(2) 0.2621(2) 0.9600(2) 0.0522(7) Uani 1 1 d .
H19C H 1.4039 0.3260 1.0087 0.063 Uiso 1 1 calc R
H19B H 1.3712 0.2742 0.8985 0.063 Uiso 1 1 calc R
H19A H 1.4439 0.2226 0.9681 0.063 Uiso 1 1 calc R
C20 C 1.3559(2) -0.11995(19) 0.78494(19) 0.0392(6) Uani 1 1 d .
H20A H 1.3156 -0.1778 0.7304 0.047 Uiso 1 1 calc R
C21 C 1.3918(3) -0.1602(2) 0.8691(2) 0.0532(7) Uani 1 1 d .
H21A H 1.3244 -0.1908 0.8828 0.064 Uiso 1 1 calc R
H21B H 1.4335 -0.1053 0.9233 0.064 Uiso 1 1 calc R
H21C H 1.4403 -0.2102 0.8550 0.064 Uiso 1 1 calc R
C22 C 1.4592(2) -0.0736(2) 0.7609(2) 0.0504(7) Uani 1 1 d .
H22C H 1.5108 -0.1221 0.7523 0.060 Uiso 1 1 calc R
H22B H 1.4982 -0.0143 0.8117 0.060 Uiso 1 1 calc R
H22A H 1.4352 -0.0546 0.7031 0.060 Uiso 1 1 calc R
C23 C 0.9577(2) -0.0489(2) 0.71449(19) 0.0400(6) Uani 1 1 d .
H23A H 0.9127 0.0048 0.7332 0.048 Uiso 1 1 calc R
C24 C 0.9077(2) -0.1426(2) 0.7365(2) 0.0492(7) Uani 1 1 d .
H24A H 0.9193 -0.1296 0.8042 0.059 Uiso 1 1 calc R
H24B H 0.9455 -0.1983 0.7130 0.059 Uiso 1 1 calc R
H24C H 0.8265 -0.1597 0.7063 0.059 Uiso 1 1 calc R
C25 C 0.9453(2) -0.0711(2) 0.6096(2) 0.0514(7) Uani 1 1 d .
H25C H 0.8650 -0.0906 0.5767 0.062 Uiso 1 1 calc R
H25B H 0.9861 -0.1256 0.5892 0.062 Uiso 1 1 calc R
H25A H 0.9768 -0.0115 0.5954 0.062 Uiso 1 1 calc R
C26 C 0.75253(19) 0.30174(18) 0.68203(16) 0.0330(5) Uani 1 1 d .
C27 C 0.7137(2) 0.39410(18) 0.69198(17) 0.0351(5) Uani 1 1 d .
C28 C 0.6321(2) 0.40663(19) 0.61874(17) 0.0366(5) Uani 1 1 d .
H28A H 0.6057 0.4687 0.6262 0.044 Uiso 1 1 calc R
C29 C 0.5875(2) 0.33277(19) 0.53561(18) 0.0374(5) Uani 1 1 d .
C30 C 0.6298(2) 0.2438(2) 0.52560(18) 0.0391(6) Uani 1 1 d .
H30A H 0.6026 0.1931 0.4681 0.047 Uiso 1 1 calc R
C31 C 0.7106(2) 0.22565(18) 0.59642(17) 0.0348(5) Uani 1 1 d .
C32 C 0.7551(2) 0.48043(19) 0.78035(18) 0.0413(6) Uani 1 1 d .
H32A H 0.8201 0.4629 0.8220 0.050 Uiso 1 1 calc R
C33 C 0.7974(3) 0.5773(2) 0.7594(2) 0.0560(8) Uani 1 1 d .
H33A H 0.7337 0.5993 0.7233 0.067 Uiso 1 1 calc R
H33B H 0.8542 0.5652 0.7234 0.067 Uiso 1 1 calc R
H33C H 0.8315 0.6291 0.8183 0.067 Uiso 1 1 calc R
C34 C 0.6628(3) 0.4975(2) 0.8328(2) 0.0540(7) Uani 1 1 d .
H34C H 0.6935 0.5501 0.8916 0.065 Uiso 1 1 calc R
H34B H 0.6363 0.4357 0.8461 0.065 Uiso 1 1 calc R
H34A H 0.5994 0.5176 0.7944 0.065 Uiso 1 1 calc R
C35 C 0.4964(2) 0.3486(2) 0.45804(19) 0.0417(6) Uani 1 1 d .
H35A H 0.4690 0.4116 0.4844 0.050 Uiso 1 1 calc R
C36 C 0.3944(2) 0.2646(2) 0.4234(2) 0.0535(7) Uani 1 1 d .
H36A H 0.3636 0.2579 0.4760 0.064 Uiso 1 1 calc R
H36B H 0.4181 0.2019 0.3954 0.064 Uiso 1 1 calc R
H36C H 0.3362 0.2801 0.3765 0.064 Uiso 1 1 calc R
C37 C 0.5454(3) 0.3627(2) 0.3774(2) 0.0496(7) Uani 1 1 d .
H37C H 0.4852 0.3717 0.3278 0.060 Uiso 1 1 calc R
H37B H 0.5777 0.3037 0.3527 0.060 Uiso 1 1 calc R
H37A H 0.6047 0.4217 0.3999 0.060 Uiso 1 1 calc R
C38 C 0.7492(2) 0.12452(19) 0.57646(18) 0.0390(6) Uani 1 1 d .
H38A H 0.8088 0.1235 0.6323 0.047 Uiso 1 1 calc R
C39 C 0.6522(2) 0.0396(2) 0.5593(2) 0.0498(7) Uani 1 1 d .
H39A H 0.5964 0.0349 0.5011 0.060 Uiso 1 1 calc R
H39B H 0.6160 0.0527 0.6113 0.060 Uiso 1 1 calc R
H39C H 0.6817 -0.0232 0.5543 0.060 Uiso 1 1 calc R
C40 C 0.8012(2) 0.1077(2) 0.49226(19) 0.0476(6) Uani 1 1 d .
H40A H 0.7425 0.1030 0.4358 0.057 Uiso 1 1 calc R
H40B H 0.8328 0.0457 0.4848 0.057 Uiso 1 1 calc R
H40C H 0.8614 0.1637 0.5024 0.057 Uiso 1 1 calc R
C41 C 1.0879(2) 0.4063(2) 0.9031(2) 0.0477(7) Uani 1 1 d .
H41A H 1.0330 0.4420 0.9315 0.057 Uiso 1 1 calc R
H41B H 1.1437 0.3917 0.9533 0.057 Uiso 1 1 calc R
C42 C 1.1464(2) 0.46923(19) 0.85709(19) 0.0421(6) Uani 1 1 d .
C43 C 1.2628(3) 0.4865(3) 0.8725(3) 0.0638(9) Uani 1 1 d .
H43A H 1.3096 0.4586 0.9142 0.077 Uiso 1 1 calc R
C44 C 1.3116(4) 0.5488(3) 0.8228(3) 0.0902(15) Uani 1 1 d .
H44A H 1.3913 0.5637 0.8323 0.108 Uiso 1 1 calc R
C45 C 1.2387(5) 0.5859(3) 0.7614(3) 0.0818(13) Uani 1 1 d .
H45A H 1.2702 0.6272 0.7295 0.098 Uiso 1 1 calc R
C46 C 1.1256(5) 0.5658(3) 0.7452(3) 0.0862(13) Uani 1 1 d .
H46A H 1.0779 0.5909 0.7016 0.103 Uiso 1 1 calc R
C47 C 1.0815(4) 0.5092(3) 0.7924(2) 0.0675(9) Uani 1 1 d .
H47A H 1.0015 0.4955 0.7810 0.081 Uiso 1 1 calc R
C48 C 1.0585(2) 0.2303(2) 0.6656(2) 0.0505(7) Uani 1 1 d .
H48A H 1.0219 0.1620 0.6277 0.061 Uiso 1 1 calc R
H48B H 1.0282 0.2761 0.6302 0.061 Uiso 1 1 calc R
C49 C 1.1842(2) 0.2374(2) 0.66769(19) 0.0451(6) Uani 1 1 d .
C50 C 1.2423(3) 0.1589(2) 0.6774(2) 0.0510(7) Uani 1 1 d .
H50A H 1.2020 0.0980 0.6785 0.061 Uiso 1 1 calc R
C51 C 1.3575(3) 0.1680(3) 0.6855(2) 0.0590(8) Uani 1 1 d .
H51A H 1.3948 0.1132 0.6921 0.071 Uiso 1 1 calc R
C52 C 1.4195(3) 0.2556(3) 0.6843(2) 0.0596(8) Uani 1 1 d .
H52A H 1.4987 0.2618 0.6903 0.071 Uiso 1 1 calc R
C53 C 1.3629(3) 0.3334(2) 0.6741(3) 0.0610(8) Uani 1 1 d .
H53A H 1.4036 0.3939 0.6724 0.073 Uiso 1 1 calc R
C54 C 1.2469(3) 0.3250(2) 0.6661(2) 0.0518(7) Uani 1 1 d .
H54A H 1.2099 0.3799 0.6596 0.062 Uiso 1 1 calc R
C55 C 0.9166(7) 0.5430(7) 0.5149(4) 0.130(3) Uani 1 1 d D
C56 C 1.0132(11) 0.5953(7) 0.5046(5) 0.178(5) Uani 1 1 d D
H56 H 1.0099 0.6628 0.5057 0.214 Uiso 1 1 calc R
C57 C 0.8979(10) 0.4332(10) 0.5056(7) 0.207(6) Uani 1 1 d D
H57 H 0.8311 0.3939 0.5073 0.248 Uiso 1 1 calc R
C58 C 0.8251(11) 0.5637(12) 0.5265(8) 0.123(5) Uani 0.50 1 d P
H58A H 0.8366 0.6305 0.5698 0.184 Uiso 0.50 1 calc PR
H58B H 0.7903 0.5149 0.5525 0.184 Uiso 0.50 1 calc PR
H58C H 0.7754 0.5621 0.4665 0.184 Uiso 0.50 1 calc PR
N1 N 1.03962(16) 0.15013(16) 0.85425(14) 0.0349(4) Uani 1 1 d .
N2 N 0.82997(17) 0.28316(15) 0.75955(14) 0.0346(4) Uani 1 1 d .
Fe Fe 0.83430(3) 0.19909(3) 0.93361(2) 0.03263(11) Uani 1 1 d .
Zr Zr 0.995495(18) 0.260581(17) 0.794240(16) 0.03332(10) Uani 1 1 d .
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 0.0000 0.0000 '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'
Fe Fe 0.3463 0.8444 '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'
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
N1 C1 C5 128.1(2) .
N1 C1 C2 124.9(2) .
C5 C1 C2 107.0(2) .
N1 C1 Fe 124.54(16) .
C5 C1 Fe 69.40(14) .
C2 C1 Fe 69.17(14) .
C3 C2 C1 108.2(3) .
C3 C2 Fe 69.57(15) .
C1 C2 Fe 69.61(14) .
C3 C2 H2A 125.9 .
C1 C2 H2A 125.9 .
Fe C2 H2A 126.5 .
C4 C3 C2 107.8(3) .
C4 C3 Fe 70.03(16) .
C2 C3 Fe 69.86(15) .
C4 C3 H3A 126.1 .
C2 C3 H3A 126.1 .
Fe C3 H3A 125.6 .
C3 C4 C5 109.1(2) .
C3 C4 Fe 69.61(15) .
C5 C4 Fe 69.71(15) .
C3 C4 H4A 125.5 .
C5 C4 H4A 125.5 .
Fe C4 H4A 126.8 .
C4 C5 C1 107.9(3) .
C4 C5 Fe 69.79(15) .
C1 C5 Fe 69.80(14) .
C4 C5 H5A 126.1 .
C1 C5 H5A 126.1 .
Fe C5 H5A 125.9 .
N2 C6 C10 125.8(2) .
N2 C6 C7 126.9(2) .
C10 C6 C7 107.3(2) .
N2 C6 Fe 129.12(17) .
C10 C6 Fe 68.91(14) .
C7 C6 Fe 69.03(13) .
N2 C6 Zr 43.46(10) .
C10 C6 Zr 122.55(18) .
C7 C6 Zr 110.46(16) .
Fe C6 Zr 86.20(8) .
C8 C7 C6 107.9(2) .
C8 C7 Fe 69.58(15) .
C6 C7 Fe 70.06(14) .
C8 C7 H7A 126.1 .
C6 C7 H7A 126.1 .
Fe C7 H7A 125.9 .
C9 C8 C7 108.4(2) .
C9 C8 Fe 69.66(16) .
C7 C8 Fe 69.81(15) .
C9 C8 H8A 125.8 .
C7 C8 H8A 125.8 .
Fe C8 H8A 126.3 .
C8 C9 C10 108.5(2) .
C8 C9 Fe 69.89(15) .
C10 C9 Fe 69.75(15) .
C8 C9 H9A 125.8 .
C10 C9 H9A 125.8 .
Fe C9 H9A 126.2 .
C9 C10 C6 108.0(2) .
C9 C10 Fe 69.59(15) .
C6 C10 Fe 70.22(14) .
C9 C10 H10A 126.0 .
C6 C10 H10A 126.0 .
Fe C10 H10A 125.7 .
C16 C11 C12 120.1(2) .
C16 C11 N1 120.9(2) .
C12 C11 N1 119.0(2) .
C13 C12 C11 118.6(2) .
C13 C12 C17 119.0(2) .
C11 C12 C17 122.3(2) .
C12 C13 C14 122.6(2) .
C12 C13 H13A 118.7 .
C14 C13 H13A 118.7 .
C15 C14 C13 117.6(2) .
C15 C14 C20 120.9(2) .
C13 C14 C20 121.5(2) .
C14 C15 C16 122.5(2) .
C14 C15 H15A 118.8 .
C16 C15 H15A 118.8 .
C15 C16 C11 118.6(2) .
C15 C16 C23 118.1(2) .
C11 C16 C23 123.3(2) .
C12 C17 C19 112.8(2) .
C12 C17 C18 109.9(2) .
C19 C17 C18 111.6(2) .
C12 C17 H17A 107.5 .
C19 C17 H17A 107.5 .
C18 C17 H17A 107.5 .
C17 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C17 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C17 C19 H19C 109.5 .
C17 C19 H19B 109.5 .
H19C C19 H19B 109.5 .
C17 C19 H19A 109.5 .
H19C C19 H19A 109.5 .
H19B C19 H19A 109.5 .
C14 C20 C22 113.0(2) .
C14 C20 C21 110.2(2) .
C22 C20 C21 110.6(2) .
C14 C20 H20A 107.6 .
C22 C20 H20A 107.6 .
C21 C20 H20A 107.6 .
C20 C21 H21A 109.5 .
C20 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C20 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C20 C22 H22C 109.5 .
C20 C22 H22B 109.5 .
H22C C22 H22B 109.5 .
C20 C22 H22A 109.5 .
H22C C22 H22A 109.5 .
H22B C22 H22A 109.5 .
C16 C23 C25 112.4(2) .
C16 C23 C24 110.8(2) .
C25 C23 C24 109.4(2) .
C16 C23 H23A 108.0 .
C25 C23 H23A 108.0 .
C24 C23 H23A 108.0 .
C23 C24 H24A 109.5 .
C23 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C23 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C23 C25 H25C 109.5 .
C23 C25 H25B 109.5 .
H25C C25 H25B 109.5 .
C23 C25 H25A 109.5 .
H25C C25 H25A 109.5 .
H25B C25 H25A 109.5 .
C27 C26 C31 119.2(2) .
C27 C26 N2 120.4(2) .
C31 C26 N2 120.3(2) .
C28 C27 C26 119.0(2) .
C28 C27 C32 118.1(2) .
C26 C27 C32 122.9(2) .
C29 C28 C27 123.0(2) .
C29 C28 H28A 118.5 .
C27 C28 H28A 118.5 .
C28 C29 C30 117.3(2) .
C28 C29 C35 121.4(2) .
C30 C29 C35 121.3(2) .
C29 C30 C31 122.8(2) .
C29 C30 H30A 118.6 .
C31 C30 H30A 118.6 .
C30 C31 C26 118.7(2) .
C30 C31 C38 117.4(2) .
C26 C31 C38 123.9(2) .
C27 C32 C34 111.3(2) .
C27 C32 C33 111.8(2) .
C34 C32 C33 109.8(2) .
C27 C32 H32A 107.9 .
C34 C32 H32A 107.9 .
C33 C32 H32A 107.9 .
C32 C33 H33A 109.5 .
C32 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C32 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C32 C34 H34C 109.5 .
C32 C34 H34B 109.5 .
H34C C34 H34B 109.5 .
C32 C34 H34A 109.5 .
H34C C34 H34A 109.5 .
H34B C34 H34A 109.5 .
C29 C35 C36 112.5(2) .
C29 C35 C37 110.8(2) .
C36 C35 C37 111.0(2) .
C29 C35 H35A 107.5 .
C36 C35 H35A 107.5 .
C37 C35 H35A 107.5 .
C35 C36 H36A 109.5 .
C35 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C35 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C35 C37 H37C 109.5 .
C35 C37 H37B 109.5 .
H37C C37 H37B 109.5 .
C35 C37 H37A 109.5 .
H37C C37 H37A 109.5 .
H37B C37 H37A 109.5 .
C31 C38 C39 111.7(2) .
C31 C38 C40 110.8(2) .
C39 C38 C40 109.6(2) .
C31 C38 H38A 108.2 .
C39 C38 H38A 108.2 .
C40 C38 H38A 108.2 .
C38 C39 H39A 109.5 .
C38 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C38 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C38 C40 H40A 109.5 .
C38 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C38 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C42 C41 Zr 109.06(19) .
C42 C41 H41A 109.9 .
Zr C41 H41A 109.9 .
C42 C41 H41B 109.9 .
Zr C41 H41B 109.9 .
H41A C41 H41B 108.3 .
C43 C42 C47 118.5(3) .
C43 C42 C41 122.5(3) .
C47 C42 C41 118.9(3) .
C42 C43 C44 118.0(4) .
C42 C43 H43A 121.0 .
C44 C43 H43A 121.0 .
C45 C44 C43 118.3(4) .
C45 C44 H44A 120.9 .
C43 C44 H44A 120.9 .
C46 C45 C44 122.8(4) .
C46 C45 H45A 118.6 .
C44 C45 H45A 118.6 .
C45 C46 C47 118.3(4) .
C45 C46 H46A 120.9 .
C47 C46 H46A 120.9 .
C46 C47 C42 124.0(4) .
C46 C47 H47A 118.0 .
C42 C47 H47A 118.0 .
C49 C48 Zr 122.98(19) .
C49 C48 H48A 106.6 .
Zr C48 H48A 106.6 .
C49 C48 H48B 106.6 .
Zr C48 H48B 106.6 .
H48A C48 H48B 106.5 .
C54 C49 C50 117.3(3) .
C54 C49 C48 121.2(3) .
C50 C49 C48 121.4(3) .
C51 C50 C49 121.3(3) .
C51 C50 H50A 119.4 .
C49 C50 H50A 119.4 .
C50 C51 C52 121.1(3) .
C50 C51 H51A 119.4 .
C52 C51 H51A 119.4 .
C53 C52 C51 118.1(3) .
C53 C52 H52A 120.9 .
C51 C52 H52A 120.9 .
C52 C53 C54 121.1(3) .
C52 C53 H53A 119.5 .
C54 C53 H53A 119.5 .
C49 C54 C53 121.1(3) .
C49 C54 H54A 119.4 .
C53 C54 H54A 119.4 .
C58 C55 C56 134.8(12) .
C58 C55 C57 100.4(11) .
C56 C55 C57 124.6(8) .
C57 C56 C55 129.3(11) 2_766
C57 C56 H56 115.3 2_766
C55 C56 H56 115.3 .
C56 C57 C55 105.8(11) 2_766
C56 C57 H57 127.1 2_766
C55 C57 H57 127.1 .
C55 C58 H58A 109.5 .
C55 C58 H58B 109.5 .
H58A C58 H58B 109.5 .
C55 C58 H58C 109.5 .
H58A C58 H58C 109.5 .
H58B C58 H58C 109.5 .
C1 N1 C11 117.10(19) .
C1 N1 Zr 110.80(15) .
C11 N1 Zr 132.08(15) .
C6 N2 C26 113.27(19) .
C6 N2 Zr 108.09(14) .
C26 N2 Zr 138.19(16) .
C9 Fe C3 121.61(11) .
C9 Fe C10 40.66(11) .
C3 Fe C10 159.90(11) .
C9 Fe C8 40.45(12) .
C3 Fe C8 103.72(12) .
C10 Fe C8 68.40(12) .
C9 Fe C2 160.32(12) .
C3 Fe C2 40.58(11) .
C10 Fe C2 158.56(11) .
C8 Fe C2 125.39(12) .
C9 Fe C7 68.38(11) .
C3 Fe C7 118.02(12) .
C10 Fe C7 68.77(11) .
C8 Fe C7 40.61(11) .
C2 Fe C7 109.81(12) .
C9 Fe C5 117.01(12) .
C3 Fe C5 68.58(13) .
C10 Fe C5 108.32(12) .
C8 Fe C5 149.56(11) .
C2 Fe C5 68.67(12) .
C7 Fe C5 168.79(11) .
C9 Fe C4 103.48(12) .
C3 Fe C4 40.35(13) .
C10 Fe C4 124.52(12) .
C8 Fe C4 114.70(11) .
C2 Fe C4 67.88(12) .
C7 Fe C4 150.20(12) .
C5 Fe C4 40.50(12) .
C9 Fe C1 153.92(12) .
C3 Fe C1 68.92(11) .
C10 Fe C1 122.59(11) .
C8 Fe C1 165.62(12) .
C2 Fe C1 41.22(11) .
C7 Fe C1 130.86(11) .
C5 Fe C1 40.80(11) .
C4 Fe C1 68.25(11) .
C9 Fe C6 68.44(10) .
C3 Fe C6 155.25(12) .
C10 Fe C6 40.87(10) .
C8 Fe C6 68.43(10) .
C2 Fe C6 123.94(10) .
C7 Fe C6 40.91(10) .
C5 Fe C6 129.99(11) .
C4 Fe C6 164.39(12) .
C1 Fe C6 112.82(10) .
N1 Zr N2 121.78(8) .
N1 Zr C48 104.85(10) .
N2 Zr C48 108.43(9) .
N1 Zr C41 104.96(10) .
N2 Zr C41 104.07(10) .
C48 Zr C41 112.94(11) .
N1 Zr C6 97.77(7) .
N2 Zr C6 28.44(7) .
C48 Zr C6 134.07(9) .
C41 Zr C6 98.59(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.423(3) .
C1 C5 1.429(4) .
C1 C2 1.443(4) .
C1 Fe 2.053(2) .
C2 C3 1.418(4) .
C2 Fe 2.047(3) .
C2 H2A 0.9500 .
C3 C4 1.411(5) .
C3 Fe 2.043(3) .
C3 H3A 0.9500 .
C4 C5 1.418(4) .
C4 Fe 2.049(3) .
C4 H4A 0.9500 .
C5 Fe 2.048(3) .
C5 H5A 0.9500 .
C6 N2 1.429(3) .
C6 C10 1.433(4) .
C6 C7 1.436(4) .
C6 Fe 2.061(2) .
C6 Zr 2.851(2) .
C7 C8 1.420(4) .
C7 Fe 2.047(3) .
C7 H7A 0.9500 .
C8 C9 1.413(4) .
C8 Fe 2.044(3) .
C8 H8A 0.9500 .
C9 C10 1.419(4) .
C9 Fe 2.041(3) .
C9 H9A 0.9500 .
C10 Fe 2.044(3) .
C10 H10A 0.9500 .
C11 C16 1.406(4) .
C11 C12 1.414(3) .
C11 N1 1.441(3) .
C12 C13 1.389(3) .
C12 C17 1.523(4) .
C13 C14 1.391(4) .
C13 H13A 0.9500 .
C14 C15 1.389(3) .
C14 C20 1.517(3) .
C15 C16 1.399(4) .
C15 H15A 0.9500 .
C16 C23 1.523(3) .
C17 C19 1.531(4) .
C17 C18 1.533(4) .
C17 H17A 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19C 0.9800 .
C19 H19B 0.9800 .
C19 H19A 0.9800 .
C20 C22 1.524(4) .
C20 C21 1.529(4) .
C20 H20A 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22C 0.9800 .
C22 H22B 0.9800 .
C22 H22A 0.9800 .
C23 C25 1.525(4) .
C23 C24 1.540(4) .
C23 H23A 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25C 0.9800 .
C25 H25B 0.9800 .
C25 H25A 0.9800 .
C26 C27 1.411(3) .
C26 C31 1.420(3) .
C26 N2 1.447(3) .
C27 C28 1.392(3) .
C27 C32 1.520(4) .
C28 C29 1.383(4) .
C28 H28A 0.9500 .
C29 C30 1.388(4) .
C29 C35 1.522(3) .
C30 C31 1.395(3) .
C30 H30A 0.9500 .
C31 C38 1.523(3) .
C32 C34 1.528(4) .
C32 C33 1.540(4) .
C32 H32A 1.0000 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34C 0.9800 .
C34 H34B 0.9800 .
C34 H34A 0.9800 .
C35 C36 1.529(4) .
C35 C37 1.530(4) .
C35 H35A 1.0000 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37C 0.9800 .
C37 H37B 0.9800 .
C37 H37A 0.9800 .
C38 C39 1.526(4) .
C38 C40 1.534(4) .
C38 H38A 1.0000 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.481(4) .
C41 Zr 2.292(3) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.382(4) .
C42 C47 1.398(4) .
C43 C44 1.458(6) .
C43 H43A 0.9500 .
C44 C45 1.389(7) .
C44 H44A 0.9500 .
C45 C46 1.344(7) .
C45 H45A 0.9500 .
C46 C47 1.348(5) .
C46 H46A 0.9500 .
C47 H47A 0.9500 .
C48 C49 1.530(4) .
C48 Zr 2.224(3) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C54 1.391(4) .
C49 C50 1.394(4) .
C50 C51 1.381(5) .
C50 H50A 0.9500 .
C51 C52 1.387(5) .
C51 H51A 0.9500 .
C52 C53 1.377(5) .
C52 H52A 0.9500 .
C53 C54 1.392(5) .
C53 H53A 0.9500 .
C54 H54A 0.9500 .
C55 C58 1.225(14) .
C55 C56 1.389(10) .
C55 C57 1.502(12) .
C56 C57 1.227(15) 2_766
C56 H56 0.9500 .
C57 C56 1.227(15) 2_766
C57 H57 0.9500 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
N1 Zr 2.0523(19) .
N2 Zr 2.063(2) .
