#------------------------------------------------------------------------------
#$Date: 2020-01-05 16:27:41 +0200 (Sun, 05 Jan 2020) $
#$Revision: 246604 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/32/7703236.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_7703236
loop_
_publ_author_name
'Lohrey, Trevor D.'
'Bergman, Robert G.'
'Arnold, John'
_publ_section_title
;
 Controlling dinitrogen functionalization at rhenium through alkali metal
 ion pairing.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17936
_journal_page_last               17944
_journal_paper_doi               10.1039/c9dt04489b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C80 H102 N4 O2 Re2 Zr'
_chemical_formula_sum            'C80 H102 N4 O2 Re2 Zr'
_chemical_formula_weight         1615.27
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-24 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.020(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.4204(19)
_cell_length_b                   10.5896(5)
_cell_length_c                   18.2368(8)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.23
_cell_volume                     7055.8(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40509
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.459
_diffrn_reflns_theta_min         1.115
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    3.617
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0157P)²+11.0189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6327
_reflns_number_total             7233
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04489b2.cif
_cod_data_source_block           shelx_CCDC9
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7703236
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.410
_shelx_estimated_absorpt_t_max   0.761
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.43326(8) 0.7534(3) 0.75342(15) 0.0153(6) Uani 1 1 d . . .
C2 C 0.42563(9) 0.5683(3) 0.84981(17) 0.0250(7) Uani 1 1 d . . .
H2 H 0.4485 0.6043 0.8779 0.030 Uiso 1 1 calc R U .
C3 C 0.42026(9) 0.4719(3) 0.79268(18) 0.0257(7) Uani 1 1 d . . .
H3 H 0.4386 0.4339 0.7750 0.031 Uiso 1 1 calc R U .
C4 C 0.38266(9) 0.4439(3) 0.76763(17) 0.0257(7) Uani 1 1 d . . .
H4 H 0.3712 0.3824 0.7300 0.031 Uiso 1 1 calc R U .
C5 C 0.36485(9) 0.5205(3) 0.80663(17) 0.0251(7) Uani 1 1 d . . .
H5 H 0.3394 0.5190 0.8002 0.030 Uiso 1 1 calc R U .
C6 C 0.39095(9) 0.6017(3) 0.85789(17) 0.0250(7) Uani 1 1 d . . .
H6 H 0.3862 0.6649 0.8906 0.030 Uiso 1 1 calc R U .
C7 C 0.51833(9) 0.9589(3) 0.89418(18) 0.0285(8) Uani 1 1 d . . .
H7 H 0.5060 0.9124 0.9232 0.034 Uiso 1 1 calc R U .
C8 C 0.55032(9) 0.9220(3) 0.87849(18) 0.0298(8) Uani 1 1 d . . .
H8 H 0.5634 0.8455 0.8945 0.036 Uiso 1 1 calc R U .
C9 C 0.55965(8) 1.0182(3) 0.83478(19) 0.0305(8) Uani 1 1 d . . .
H9 H 0.5801 1.0179 0.8159 0.037 Uiso 1 1 calc R U .
C10 C 0.53378(9) 1.1140(3) 0.8240(2) 0.0322(8) Uani 1 1 d . . .
H10 H 0.5337 1.1911 0.7973 0.039 Uiso 1 1 calc R U .
C11 C 0.50770(9) 1.0767(3) 0.8594(2) 0.0303(8) Uani 1 1 d . . .
H11 H 0.4866 1.1231 0.8597 0.036 Uiso 1 1 calc R U .
C12 C 0.37982(8) 0.5053(3) 0.59130(15) 0.0155(6) Uani 1 1 d . . .
C13 C 0.34981(8) 0.4217(3) 0.57309(16) 0.0195(6) Uani 1 1 d . . .
C14 C 0.29547(10) 0.3693(4) 0.6193(2) 0.0509(11) Uani 1 1 d . . .
H14A H 0.2909 0.2888 0.5914 0.076 Uiso 1 1 calc R U .
H14B H 0.2723 0.4033 0.6227 0.076 Uiso 1 1 calc R U .
H14C H 0.3123 0.3559 0.6713 0.076 Uiso 1 1 calc R U .
C15 C 0.31230(8) 0.4625(3) 0.57626(19) 0.0290(8) Uani 1 1 d . . .
H15 H 0.3154 0.5450 0.6043 0.035 Uiso 1 1 calc R U .
C16 C 0.28555(11) 0.4828(5) 0.4965(2) 0.0626(13) Uani 1 1 d . . .
H16A H 0.2957 0.5442 0.4684 0.094 Uiso 1 1 calc R U .
H16B H 0.2624 0.5148 0.5009 0.094 Uiso 1 1 calc R U .
H16C H 0.2813 0.4025 0.4684 0.094 Uiso 1 1 calc R U .
C17 C 0.35478(9) 0.2994(3) 0.55024(17) 0.0238(7) Uani 1 1 d . . .
H17 H 0.3348 0.2419 0.5382 0.029 Uiso 1 1 calc R U .
C18 C 0.38797(9) 0.2600(3) 0.54480(17) 0.0259(7) Uani 1 1 d . . .
H18 H 0.3910 0.1758 0.5299 0.031 Uiso 1 1 calc R U .
C19 C 0.41697(8) 0.3436(3) 0.56117(17) 0.0227(7) Uani 1 1 d . . .
H19 H 0.4398 0.3163 0.5566 0.027 Uiso 1 1 calc R U .
C20 C 0.41353(8) 0.4670(3) 0.58417(16) 0.0185(6) Uani 1 1 d . . .
C21 C 0.48040(10) 0.4978(5) 0.6517(3) 0.0735(16) Uani 1 1 d . . .
H21A H 0.4751 0.4533 0.6941 0.110 Uiso 1 1 calc R U .
H21B H 0.4986 0.5638 0.6727 0.110 Uiso 1 1 calc R U .
H21C H 0.4900 0.4378 0.6218 0.110 Uiso 1 1 calc R U .
C22 C 0.44578(8) 0.5570(3) 0.60004(17) 0.0244(7) Uani 1 1 d . . .
H22 H 0.4401 0.6324 0.6274 0.029 Uiso 1 1 calc R U .
C23 C 0.45276(11) 0.6029(4) 0.5270(2) 0.0440(10) Uani 1 1 d . . .
H23A H 0.4589 0.5308 0.4996 0.066 Uiso 1 1 calc R U .
H23B H 0.4732 0.6629 0.5405 0.066 Uiso 1 1 calc R U .
H23C H 0.4308 0.6446 0.4939 0.066 Uiso 1 1 calc R U .
C24 C 0.35631(10) 0.6959(3) 0.48195(17) 0.0323(8) Uani 1 1 d . . .
H24A H 0.3587 0.6056 0.4729 0.049 Uiso 1 1 calc R U .
H24B H 0.3751 0.7429 0.4672 0.049 Uiso 1 1 calc R U .
H24C H 0.3320 0.7250 0.4510 0.049 Uiso 1 1 calc R U .
C25 C 0.36114(8) 0.7179(3) 0.56629(16) 0.0179(6) Uani 1 1 d . . .
C26 C 0.34996(8) 0.8365(3) 0.58485(17) 0.0195(6) Uani 1 1 d . . .
H26 H 0.3472 0.9011 0.5474 0.023 Uiso 1 1 calc R U .
C27 C 0.34242(8) 0.8698(3) 0.65239(17) 0.0179(6) Uani 1 1 d . . .
C28 C 0.32156(9) 0.9930(3) 0.64856(18) 0.0262(7) Uani 1 1 d . . .
H28A H 0.3091 0.9926 0.6880 0.039 Uiso 1 1 calc R U .
H28B H 0.3034 1.0016 0.5975 0.039 Uiso 1 1 calc R U .
H28C H 0.3387 1.0640 0.6577 0.039 Uiso 1 1 calc R U .
C29 C 0.33871(8) 0.8379(2) 0.77837(16) 0.0161(6) Uani 1 1 d . . .
C30 C 0.30586(8) 0.7838(3) 0.78275(17) 0.0187(6) Uani 1 1 d . . .
C31 C 0.26419(10) 0.5917(3) 0.7586(2) 0.0371(9) Uani 1 1 d . . .
H31A H 0.2813 0.5569 0.8059 0.056 Uiso 1 1 calc R U .
H31B H 0.2550 0.5234 0.7214 0.056 Uiso 1 1 calc R U .
H31C H 0.2437 0.6321 0.7706 0.056 Uiso 1 1 calc R U .
C32 C 0.28408(8) 0.6899(3) 0.72392(18) 0.0238(7) Uani 1 1 d . . .
H32 H 0.3017 0.6433 0.7033 0.029 Uiso 1 1 calc R U .
C33 C 0.25597(9) 0.7548(3) 0.6553(2) 0.0387(9) Uani 1 1 d . . .
H33A H 0.2393 0.8064 0.6741 0.058 Uiso 1 1 calc R U .
H33B H 0.2419 0.6906 0.6197 0.058 Uiso 1 1 calc R U .
H33C H 0.2688 0.8089 0.6284 0.058 Uiso 1 1 calc R U .
C34 C 0.29304(8) 0.8211(3) 0.84332(17) 0.0216(7) Uani 1 1 d . . .
H34 H 0.2712 0.7844 0.8478 0.026 Uiso 1 1 calc R U .
C35 C 0.31124(8) 0.9097(3) 0.89667(17) 0.0217(7) Uani 1 1 d . . .
H35 H 0.3017 0.9351 0.9366 0.026 Uiso 1 1 calc R U .
C36 C 0.34333(8) 0.9613(3) 0.89190(17) 0.0204(6) Uani 1 1 d . . .
H36 H 0.3558 1.0222 0.9289 0.024 Uiso 1 1 calc R U .
C37 C 0.35792(8) 0.9259(3) 0.83378(16) 0.0181(6) Uani 1 1 d . . .
C38 C 0.39112(10) 1.1272(3) 0.8204(2) 0.0347(8) Uani 1 1 d . . .
H38A H 0.3709 1.1462 0.7736 0.052 Uiso 1 1 calc R U .
H38B H 0.4141 1.1591 0.8146 0.052 Uiso 1 1 calc R U .
H38C H 0.3866 1.1677 0.8648 0.052 Uiso 1 1 calc R U .
C39 C 0.39393(8) 0.9839(3) 0.83283(17) 0.0216(7) Uani 1 1 d . . .
H39 H 0.4006 0.9457 0.7888 0.026 Uiso 1 1 calc R U .
C40 C 0.42430(9) 0.9514(3) 0.90699(18) 0.0297(8) Uani 1 1 d . . .
H40A H 0.4178 0.9834 0.9514 0.044 Uiso 1 1 calc R U .
H40B H 0.4473 0.9904 0.9059 0.044 Uiso 1 1 calc R U .
H40C H 0.4274 0.8595 0.9112 0.044 Uiso 1 1 calc R U .
N1 N 0.37569(6) 0.6302(2) 0.61889(13) 0.0141(5) Uani 1 1 d . . .
N2 N 0.35243(6) 0.8007(2) 0.71642(13) 0.0151(5) Uani 1 1 d . . .
O1 O 0.46506(5) 0.80357(18) 0.77735(11) 0.0190(4) Uani 1 1 d . . .
Zr1 Zr 0.5000 0.92810(4) 0.7500 0.01675(9) Uani 1 2 d S T P
Re1 Re 0.39388(2) 0.65679(2) 0.74222(2) 0.01311(4) 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'
O O 0.0106 0.0060 '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'
Re Re -1.0185 7.2310 '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
_geom_angle_site_symmetry_3
O1 C1 Re1 164.5(2) . .
C3 C2 C6 108.9(3) . .
C3 C2 Re1 74.68(17) . .
C6 C2 Re1 72.90(17) . .
C3 C2 H2 125.6 . .
C6 C2 H2 125.6 . .
Re1 C2 H2 118.7 . .
C4 C3 C2 106.9(3) . .
C4 C3 Re1 76.37(17) . .
C2 C3 Re1 67.90(16) . .
C4 C3 H3 126.6 . .
C2 C3 H3 126.6 . .
Re1 C3 H3 120.9 . .
C5 C4 C3 109.3(3) . .
C5 C4 Re1 72.13(17) . .
C3 C4 Re1 68.40(16) . .
C5 C4 H4 125.4 . .
C3 C4 H4 125.4 . .
Re1 C4 H4 125.7 . .
C4 C5 C6 109.2(3) . .
C4 C5 Re1 73.59(17) . .
C6 C5 Re1 67.12(16) . .
C4 C5 H5 125.4 . .
C6 C5 H5 125.4 . .
Re1 C5 H5 125.4 . .
C5 C6 C2 105.8(3) . .
C5 C6 Re1 76.61(17) . .
C2 C6 Re1 69.21(16) . .
C5 C6 H6 127.1 . .
C2 C6 H6 127.1 . .
Re1 C6 H6 119.1 . .
C11 C7 C8 107.9(3) . .
C11 C7 Zr1 72.25(18) . .
C8 C7 Zr1 74.39(18) . .
C11 C7 H7 126.1 . .
C8 C7 H7 126.1 . .
Zr1 C7 H7 119.2 . .
C7 C8 C9 107.8(3) . .
C7 C8 Zr1 73.46(18) . .
C9 C8 Zr1 73.31(18) . .
C7 C8 H8 126.1 . .
C9 C8 H8 126.1 . .
Zr1 C8 H8 119.1 . .
C10 C9 C8 108.2(3) . .
C10 C9 Zr1 73.43(18) . .
C8 C9 Zr1 74.38(18) . .
C10 C9 H9 125.9 . .
C8 C9 H9 125.9 . .
Zr1 C9 H9 118.2 . .
C9 C10 C11 108.0(3) . .
C9 C10 Zr1 74.48(18) . .
C11 C10 Zr1 72.73(18) . .
C9 C10 H10 126.0 . .
C11 C10 H10 126.0 . .
Zr1 C10 H10 118.7 . .
C7 C11 C10 108.0(3) . .
C7 C11 Zr1 75.28(17) . .
C10 C11 Zr1 74.57(18) . .
C7 C11 H11 126.0 . .
C10 C11 H11 126.0 . .
Zr1 C11 H11 116.3 . .
C20 C12 C13 120.6(3) . .
C20 C12 N1 120.2(2) . .
C13 C12 N1 119.2(2) . .
C17 C13 C12 118.5(3) . .
C17 C13 C15 119.7(3) . .
C12 C13 C15 121.8(3) . .
C15 C14 H14A 109.5 . .
C15 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C15 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C13 111.9(3) . .
C16 C15 C14 108.4(3) . .
C13 C15 C14 113.1(3) . .
C16 C15 H15 107.7 . .
C13 C15 H15 107.7 . .
C14 C15 H15 107.7 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C13 121.4(3) . .
C18 C17 H17 119.3 . .
C13 C17 H17 119.3 . .
C17 C18 C19 119.6(3) . .
C17 C18 H18 120.2 . .
C19 C18 H18 120.2 . .
C18 C19 C20 121.4(3) . .
C18 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
C19 C20 C12 118.5(3) . .
C19 C20 C22 119.9(3) . .
C12 C20 C22 121.6(3) . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C21 C22 C23 108.7(3) . .
C21 C22 C20 111.6(3) . .
C23 C22 C20 112.9(3) . .
C21 C22 H22 107.8 . .
C23 C22 H22 107.8 . .
C20 C22 H22 107.8 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 H24A 109.5 . .
C25 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C25 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N1 C25 C26 122.9(3) . .
N1 C25 C24 121.4(3) . .
C26 C25 C24 115.7(3) . .
C27 C26 C25 127.1(3) . .
C27 C26 H26 116.5 . .
C25 C26 H26 116.5 . .
N2 C27 C26 123.6(3) . .
N2 C27 C28 121.1(3) . .
C26 C27 C28 115.3(3) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C37 C29 C30 120.6(3) . .
C37 C29 N2 120.5(2) . .
C30 C29 N2 118.9(2) . .
C34 C30 C29 118.0(3) . .
C34 C30 C32 119.6(3) . .
C29 C30 C32 122.4(3) . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 C31 112.9(3) . .
C30 C32 C33 112.2(3) . .
C31 C32 C33 108.9(3) . .
C30 C32 H32 107.5 . .
C31 C32 H32 107.5 . .
C33 C32 H32 107.5 . .
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 . .
C35 C34 C30 121.7(3) . .
C35 C34 H34 119.2 . .
C30 C34 H34 119.2 . .
C36 C35 C34 119.7(3) . .
C36 C35 H35 120.2 . .
C34 C35 H35 120.2 . .
C35 C36 C37 121.3(3) . .
C35 C36 H36 119.3 . .
C37 C36 H36 119.3 . .
C36 C37 C29 118.7(3) . .
C36 C37 C39 118.8(3) . .
C29 C37 C39 122.5(2) . .
C39 C38 H38A 109.5 . .
C39 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C39 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 C40 110.4(2) . .
C37 C39 C38 112.3(2) . .
C40 C39 C38 110.7(3) . .
C37 C39 H39 107.8 . .
C40 C39 H39 107.8 . .
C38 C39 H39 107.8 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C25 N1 C12 117.2(2) . .
C25 N1 Re1 126.17(18) . .
C12 N1 Re1 116.65(17) . .
C27 N2 C29 117.5(2) . .
C27 N2 Re1 125.16(18) . .
C29 N2 Re1 116.64(17) . .
C1 O1 Zr1 144.34(18) . .
O1 Zr1 O1 99.95(11) . 2_656
O1 Zr1 C11 132.69(9) . 2_656
O1 Zr1 C11 97.83(9) 2_656 2_656
O1 Zr1 C11 97.83(9) . .
O1 Zr1 C11 132.69(9) 2_656 .
C11 Zr1 C11 101.46(16) 2_656 .
O1 Zr1 C10 129.97(10) . .
O1 Zr1 C10 111.51(9) 2_656 .
C11 Zr1 C10 81.28(12) 2_656 .
C11 Zr1 C10 32.70(10) . .
O1 Zr1 C10 111.51(9) . 2_656
O1 Zr1 C10 129.97(10) 2_656 2_656
C11 Zr1 C10 32.70(10) 2_656 2_656
C11 Zr1 C10 81.28(12) . 2_656
C10 Zr1 C10 76.65(17) . 2_656
O1 Zr1 C9 81.57(9) . 2_656
O1 Zr1 C9 129.30(10) 2_656 2_656
C11 Zr1 C9 53.73(10) 2_656 2_656
C11 Zr1 C9 96.46(11) . 2_656
C10 Zr1 C9 104.68(12) . 2_656
C10 Zr1 C9 32.09(10) 2_656 2_656
O1 Zr1 C9 129.30(10) . .
O1 Zr1 C9 81.57(9) 2_656 .
C11 Zr1 C9 96.46(11) 2_656 .
C11 Zr1 C9 53.73(10) . .
C10 Zr1 C9 32.09(10) . .
C10 Zr1 C9 104.68(12) 2_656 .
C9 Zr1 C9 135.53(16) 2_656 .
O1 Zr1 C7 110.12(9) . 2_656
O1 Zr1 C7 79.77(9) 2_656 2_656
C11 Zr1 C7 32.47(11) 2_656 2_656
C11 Zr1 C7 132.83(12) . 2_656
C10 Zr1 C7 112.95(12) . 2_656
C10 Zr1 C7 53.64(11) 2_656 2_656
C9 Zr1 C7 53.46(11) 2_656 2_656
C9 Zr1 C7 119.83(11) . 2_656
O1 Zr1 C7 79.77(9) . .
O1 Zr1 C7 110.12(9) 2_656 .
C11 Zr1 C7 132.83(12) 2_656 .
C11 Zr1 C7 32.47(11) . .
C10 Zr1 C7 53.64(11) . .
C10 Zr1 C7 112.95(11) 2_656 .
C9 Zr1 C7 119.83(11) 2_656 .
C9 Zr1 C7 53.47(11) . .
C7 Zr1 C7 165.13(15) 2_656 .
O1 Zr1 C8 97.36(10) . .
O1 Zr1 C8 80.73(9) 2_656 .
C11 Zr1 C8 128.71(11) 2_656 .
C11 Zr1 C8 53.63(11) . .
C10 Zr1 C8 53.38(11) . .
C10 Zr1 C8 129.54(12) 2_656 .
C9 Zr1 C8 149.84(11) 2_656 .
C9 Zr1 C8 32.31(11) . .
C7 Zr1 C8 148.57(10) 2_656 .
C7 Zr1 C8 32.16(10) . .
O1 Zr1 C8 80.73(9) . 2_656
O1 Zr1 C8 97.36(10) 2_656 2_656
C11 Zr1 C8 53.63(11) 2_656 2_656
C11 Zr1 C8 128.71(11) . 2_656
C10 Zr1 C8 129.54(12) . 2_656
C10 Zr1 C8 53.39(11) 2_656 2_656
C9 Zr1 C8 32.30(11) 2_656 2_656
C9 Zr1 C8 149.84(11) . 2_656
C7 Zr1 C8 32.16(10) 2_656 2_656
C7 Zr1 C8 148.56(10) . 2_656
C8 Zr1 C8 177.06(16) . 2_656
C1 Re1 N2 99.40(11) . .
C1 Re1 N1 100.59(10) . .
N2 Re1 N1 83.40(8) . .
C1 Re1 C2 85.68(12) . .
N2 Re1 C2 132.35(10) . .
N1 Re1 C2 142.59(10) . .
C1 Re1 C6 109.35(12) . .
N2 Re1 C6 98.16(10) . .
N1 Re1 C6 149.24(10) . .
C2 Re1 C6 37.89(11) . .
C1 Re1 C3 101.07(12) . .
N2 Re1 C3 155.53(10) . .
N1 Re1 C3 105.71(10) . .
C2 Re1 C3 37.43(11) . .
C6 Re1 C3 62.34(11) . .
C1 Re1 C5 144.26(11) . .
N2 Re1 C5 96.36(10) . .
N1 Re1 C5 112.98(10) . .
C2 Re1 C5 60.33(11) . .
C6 Re1 C5 36.26(11) . .
C3 Re1 C5 59.19(11) . .
C1 Re1 C4 136.26(12) . .
N2 Re1 C4 123.40(10) . .
N1 Re1 C4 93.44(9) . .
C2 Re1 C4 59.92(11) . .
C6 Re1 C4 59.95(11) . .
C3 Re1 C4 35.23(11) . .
C5 Re1 C4 34.28(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.279(3) .
C1 Re1 1.785(3) .
C2 C3 1.427(4) .
C2 C6 1.430(4) .
C2 Re1 2.176(3) .
C2 H2 0.9500 .
C3 C4 1.405(4) .
C3 Re1 2.265(3) .
C3 H3 0.9500 .
C4 C5 1.390(4) .
C4 Re1 2.368(3) .
C4 H4 0.9500 .
C5 C6 1.428(4) .
C5 Re1 2.349(3) .
C5 H5 0.9500 .
C6 Re1 2.225(3) .
C6 H6 0.9500 .
C7 C11 1.401(5) .
C7 C8 1.401(4) .
C7 Zr1 2.524(3) .
C7 H7 0.9500 .
C8 C9 1.407(5) .
C8 Zr1 2.536(3) .
C8 H8 0.9500 .
C9 C10 1.391(4) .
C9 Zr1 2.522(3) .
C9 H9 0.9500 .
C10 C11 1.406(5) .
C10 Zr1 2.509(3) .
C10 H10 0.9500 .
C11 Zr1 2.485(3) .
C11 H11 0.9500 .
C12 C20 1.401(4) .
C12 C13 1.409(4) .
C12 N1 1.441(3) .
C13 C17 1.392(4) .
C13 C15 1.523(4) .
C14 C15 1.524(5) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.515(5) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.374(4) .
C17 H17 0.9500 .
C18 C19 1.382(4) .
C18 H18 0.9500 .
C19 C20 1.390(4) .
C19 H19 0.9500 .
C20 C22 1.519(4) .
C21 C22 1.508(5) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.517(4) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.509(4) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 N1 1.328(4) .
C25 C26 1.402(4) .
C26 C27 1.395(4) .
C26 H26 0.9500 .
C27 N2 1.330(4) .
C27 C28 1.521(4) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C37 1.404(4) .
C29 C30 1.411(4) .
C29 N2 1.441(3) .
C30 C34 1.399(4) .
C30 C32 1.512(4) .
C31 C32 1.538(4) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.539(4) .
C32 H32 1.0000 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.376(4) .
C34 H34 0.9500 .
C35 C36 1.376(4) .
C35 H35 0.9500 .
C36 C37 1.395(4) .
C36 H36 0.9500 .
C37 C39 1.519(4) .
C38 C39 1.533(4) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.527(4) .
C39 H39 1.0000 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
N1 Re1 2.157(2) .
N2 Re1 2.149(2) .
O1 Zr1 2.0505(19) .
Zr1 O1 2.0505(19) 2_656
Zr1 C11 2.485(3) 2_656
Zr1 C10 2.509(3) 2_656
Zr1 C9 2.522(3) 2_656
Zr1 C7 2.524(3) 2_656
Zr1 C8 2.536(3) 2_656
