#------------------------------------------------------------------------------
#$Date: 2019-11-22 23:48:25 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231595 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/60/4346047.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_4346047
loop_
_publ_author_name
'Gonzalez, Miguel I.'
'Bloch, Eric D.'
'Mason, Jarad A.'
'Teat, Simon J.'
'Long, Jeffrey R.'
_publ_section_title
;
 Single-crystal-to-single-crystal metalation of a metal-organic framework:
 a route toward structurally well-defined catalysts.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2995
_journal_page_last               3005
_journal_paper_doi               10.1021/acs.inorgchem.5b00096
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'0.25(C338.11 H156.16 Cr19.8 N43.15 O197.5 Zr24), 0.89(C2 N H)'
_chemical_formula_sum            'C86.31 H39.04 Cr4.95 N11.68 O49.38 Zr6'
_chemical_formula_weight         2834.30
_chemical_name_common            Zr6O4(OH)4(bpydc)5.4(Co(CO)4)4.95(CH3CN)0.88
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-12-03
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3107 for OlexSys, GUI svn.r4959)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.0682(19)
_cell_length_b                   26.0682(19)
_cell_length_c                   26.0682(19)
_cell_measurement_reflns_used    9440
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.91
_cell_measurement_theta_min      2.83
_cell_volume                     17715(2)
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'SHELXL-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/4 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS diffractometer'
_diffrn_measurement_method       'ω/θ scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            169670
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         40.098
_diffrn_reflns_theta_min         2.556
_diffrn_source                   'Advanced Light Source Station 11.3.1'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.9283
_exptl_absorpt_correction_T_min  0.8343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 Bruker AXS Madison WI USA'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5543
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.472
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         14578
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1007P)²+29.6922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12852
_reflns_number_total             14578
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00096_si_005.cif
_cod_data_source_block           mig078sp
_cod_original_cell_volume        17715(4)
_cod_database_code               4346047
_shelxl_version_number           2014/6
_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_max   0.949
_shelx_estimated_absorpt_t_min   0.949
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5003(11) 0.4997(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 N3-C17
 1.16 with sigma of 0.02
 C18-C17
 1.43 with sigma of 0.02
4. Rigid bond restraints
 O1B, O1A, O2A, O2B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, O9, C16, O10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O1B \\sim O1A \\sim O2B \\sim O2A: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C16 \\sim O10 \\sim C15 \\sim O9: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04
6. Others
 Fixed Sof: O1A(0.16667) O2A(0.5) O1B(0.16667) O2B(0.5) O3(0.899) O4(0.899)
 O5(0.899) O6(0.899) C1(0.899) C2(0.899) H2(0.899) C3(0.899) H3(0.899)
 C4(0.899) C5(0.899) H5(0.899) C6(0.899) C7(0.899) H7(0.899) C8(0.899)
 H8(0.899) C9(0.899) C10(0.899) H10(0.899) C11(0.899) C12(0.899) N1(0.899)
 N2(0.899) Cr1(0.825) C13(0.825) C14(0.825) C15(0.825) C16(0.825) O7(0.825)
 O8(0.825) O9(0.825) O10(0.825) N3(0.14833) C17(0.14833) C18(0.14833)
7.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.59186(2) -0.01564(2) 0.48123(2) 0.00871(5) Uani 1 1 d . . . . .
O1A O 0.55345(18) 0.05345(18) 0.44655(18) 0.0104(10) Uani 0.5 3 d S TU P . 1
O2A O 0.52416(15) -0.03760(16) 0.44608(16) 0.0085(6) Uani 0.5 1 d . U . . 1
O1B O 0.54030(17) 0.04030(17) 0.45970(17) 0.0092(10) Uani 0.5 3 d S TU P . 2
O2B O 0.53243(16) -0.05081(15) 0.42869(17) 0.0094(6) Uani 0.5 1 d . U . . 2
O3 O 0.61869(9) -0.00649(10) 0.40067(9) 0.0156(4) Uani 0.899 1 d . . . . .
O4 O 0.54892(9) 0.01548(10) 0.35282(9) 0.0142(4) Uani 0.899 1 d . . . . .
O5 O 0.90653(9) 0.03850(10) 0.11658(9) 0.0143(4) Uani 0.899 1 d . . . . .
O6 O 0.85510(9) 0.03701(10) 0.04567(9) 0.0147(4) Uani 0.899 1 d . . . . .
C1 C 0.69877(17) 0.0371(3) 0.23649(17) 0.0408(14) Uani 0.899 1 d . . . . .
C2 C 0.64596(17) 0.0420(3) 0.22714(18) 0.0460(16) Uani 0.899 1 d . . . . .
H2 H 0.6342 0.0516 0.1949 0.055 Uiso 0.899 1 calc R . . . .
C3 C 0.61148(16) 0.0323(3) 0.26653(16) 0.0374(13) Uani 0.899 1 d . . . . .
H3 H 0.5764 0.0355 0.2611 0.045 Uiso 0.899 1 calc R . . . .
C4 C 0.63064(14) 0.0178(2) 0.31463(14) 0.0273(8) Uani 0.899 1 d . . . . .
C5 C 0.68380(15) 0.0159(2) 0.32188(16) 0.0346(11) Uani 0.899 1 d . . . . .
H5 H 0.6964 0.0077 0.3542 0.042 Uiso 0.899 1 calc R . . . .
C6 C 0.73831(16) 0.0424(3) 0.19686(18) 0.0418(15) Uani 0.899 1 d . . . . .
C7 C 0.72831(17) 0.0534(3) 0.14556(18) 0.0492(18) Uani 0.899 1 d . . . . .
H7 H 0.6952 0.0618 0.1352 0.059 Uiso 0.899 1 calc R . . . .
C8 C 0.76786(16) 0.0518(3) 0.10993(17) 0.0391(13) Uani 0.899 1 d . . . . .
H8 H 0.7615 0.0557 0.0750 0.047 Uiso 0.899 1 calc R . . . .
C9 C 0.81782(14) 0.04399(18) 0.12849(14) 0.0238(7) Uani 0.899 1 d . . . . .
C10 C 0.82535(15) 0.0362(2) 0.18082(16) 0.0327(10) Uani 0.899 1 d . . . . .
H10 H 0.8587 0.0319 0.1928 0.039 Uiso 0.899 1 calc R . . . .
C11 C 0.59655(12) 0.00803(14) 0.35959(12) 0.0160(5) Uani 0.899 1 d . . . . .
C12 C 0.86316(12) 0.03980(14) 0.09374(12) 0.0150(5) Uani 0.899 1 d . . . . .
N1 N 0.71744(14) 0.0256(2) 0.28381(15) 0.0397(12) Uani 0.899 1 d . . . . .
N2 N 0.78652(14) 0.0348(2) 0.21466(15) 0.0402(11) Uani 0.899 1 d . . . . .
Cr1 Cr 0.79741(3) 0.02216(6) 0.29368(3) 0.0476(3) Uani 0.825 1 d . . . . .
C13 C 0.8675(2) 0.0136(5) 0.2925(3) 0.075(3) Uani 0.825 1 d . . . . .
C14 C 0.7984(2) 0.0155(5) 0.3640(3) 0.063(3) Uani 0.825 1 d . . . . .
C15 C 0.8041(4) 0.0896(5) 0.3067(4) 0.078(3) Uani 0.825 1 d . U . . .
C16 C 0.7993(4) -0.0457(6) 0.2866(4) 0.085(3) Uani 0.825 1 d . U . . .
O7 O 0.9118(2) 0.0072(5) 0.2936(3) 0.118(5) Uani 0.825 1 d . . . . .
O8 O 0.7995(3) 0.0116(5) 0.4088(2) 0.107(4) Uani 0.825 1 d . . . . .
O9 O 0.8086(5) 0.1366(5) 0.3210(5) 0.136(4) Uani 0.825 1 d . U . . .
O10 O 0.8064(7) -0.0925(5) 0.2872(6) 0.177(7) Uani 0.825 1 d . U . . .
N3 N 0.6185(3) 0.1185(3) 0.3815(3) 0.035(3) Uani 0.445 3 d DS T P A 3
C17 C 0.6444(3) 0.1444(3) 0.3556(3) 0.047(5) Uani 0.445 3 d DS T P A 3
C18 C 0.6759(4) 0.1759(4) 0.3241(4) 0.084(11) Uani 0.445 3 d DS T P A 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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'
Cr Cr 0.3490 0.7250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0140 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -1.8230 0.6800 '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
O2A Zr1 O1A 70.64(16) 8_645 .
O2A Zr1 O1A 70.37(16) . .
O2A Zr1 O1A 107.5(2) 23_655 .
O2A Zr1 O2A 61.40(18) 23_655 .
O2A Zr1 O2A 92.6(3) 8_645 .
O2A Zr1 O2A 61.66(17) 8_645 23_655
O2A Zr1 O3 141.23(12) 23_655 .
O2A Zr1 O3 83.10(13) . .
O2A Zr1 O3 140.57(13) 8_645 .
O2A Zr1 O4 142.41(12) 23_655 8_645
O2A Zr1 O4 141.40(12) . 8_645
O2A Zr1 O4 84.38(14) 8_645 8_645
O2A Zr1 O5 83.17(14) 23_655 19_646
O2A Zr1 O5 141.09(12) 8_645 19_646
O2A Zr1 O5 83.72(14) . 19_646
O2A Zr1 O6 141.97(12) . 2_655
O2A Zr1 O6 84.05(15) 23_655 2_655
O2A Zr1 O6 83.49(14) 8_645 2_655
O1B Zr1 O2B 71.05(13) . .
O1B Zr1 O2B 70.91(13) . 8_645
O1B Zr1 O2B 108.0(2) . 23_655
O1B Zr1 O3 82.66(18) . .
O1B Zr1 O4 84.13(18) . 8_645
O1B Zr1 O5 141.57(7) . 19_646
O1B Zr1 O6 141.31(7) . 2_655
O2B Zr1 O2B 76.79(13) 23_655 .
O2B Zr1 O2B 76.64(13) 23_655 8_645
O2B Zr1 O2B 123.1(2) . 8_645
O2B Zr1 O6 71.83(13) 23_655 2_655
O3 Zr1 O1A 71.04(16) . .
O3 Zr1 O2B 71.79(13) . .
O3 Zr1 O2B 141.31(12) . 23_655
O3 Zr1 O2B 140.27(12) . 8_645
O3 Zr1 O6 122.60(9) . 2_655
O4 Zr1 O1A 72.39(16) 8_645 .
O4 Zr1 O2B 72.75(13) 8_645 8_645
O4 Zr1 O2B 141.07(12) 8_645 23_655
O4 Zr1 O2B 140.92(12) 8_645 .
O4 Zr1 O3 75.58(10) 8_645 .
O4 Zr1 O6 76.05(9) 8_645 2_655
O5 Zr1 O1A 141.08(8) 19_646 .
O5 Zr1 O2B 71.39(13) 19_646 23_655
O5 Zr1 O2B 71.56(12) 19_646 .
O5 Zr1 O2B 140.26(12) 19_646 8_645
O5 Zr1 O3 77.60(10) 19_646 .
O5 Zr1 O4 121.39(9) 19_646 8_645
O5 Zr1 O6 76.40(9) 19_646 2_655
O6 Zr1 O1A 140.62(8) 2_655 .
O6 Zr1 O2B 140.72(12) 2_655 .
O6 Zr1 O2B 71.60(12) 2_655 8_645
Zr1 O1A Zr1 102.3(2) . 8_645
Zr1 O1A Zr1 102.3(2) 11_556 8_645
Zr1 O1A Zr1 102.3(2) . 11_556
Zr1 O2A Zr1 116.74(19) 11_556 20_566
Zr1 O2A Zr1 116.51(19) 11_556 .
Zr1 O2A Zr1 116.02(17) 20_566 .
Zr1 O1B Zr1 116.51(13) 11_556 8_645
Zr1 O1B Zr1 116.51(13) 8_645 .
Zr1 O1B Zr1 116.51(13) 11_556 .
Zr1 O2B Zr1 102.08(17) 20_566 .
Zr1 O2B Zr1 101.38(16) . 11_556
Zr1 O2B Zr1 101.85(17) 20_566 11_556
C11 O3 Zr1 133.0(2) . .
C11 O4 Zr1 131.1(2) . 11_556
C12 O5 Zr1 133.5(2) . 22_665
C12 O6 Zr1 130.5(2) . 2_654
C2 C1 C6 124.0(4) . .
N1 C1 C2 121.9(4) . .
N1 C1 C6 114.1(4) . .
C1 C2 H2 120.3 . .
C3 C2 C1 119.4(4) . .
C3 C2 H2 120.3 . .
C2 C3 H3 120.7 . .
C2 C3 C4 118.7(4) . .
C4 C3 H3 120.7 . .
C3 C4 C11 122.4(3) . .
C5 C4 C3 118.9(3) . .
C5 C4 C11 118.5(3) . .
C4 C5 H5 118.7 . .
N1 C5 C4 122.6(4) . .
N1 C5 H5 118.7 . .
C7 C6 C1 124.4(4) . .
N2 C6 C1 113.4(4) . .
N2 C6 C7 122.2(4) . .
C6 C7 H7 120.1 . .
C8 C7 C6 119.8(4) . .
C8 C7 H7 120.1 . .
C7 C8 H8 121.2 . .
C7 C8 C9 117.6(4) . .
C9 C8 H8 121.2 . .
C8 C9 C12 122.4(3) . .
C10 C9 C8 119.3(3) . .
C10 C9 C12 118.2(3) . .
C9 C10 H10 118.6 . .
N2 C10 C9 122.7(4) . .
N2 C10 H10 118.6 . .
O3 C11 C4 116.2(3) . .
O4 C11 O3 127.3(3) . .
O4 C11 C4 116.6(3) . .
O5 C12 C9 114.8(3) . .
O6 C12 O5 127.1(3) . .
O6 C12 C9 118.1(3) . .
C1 N1 Cr1 118.4(3) . .
C5 N1 C1 118.4(4) . .
C5 N1 Cr1 123.2(3) . .
C6 N2 Cr1 118.9(3) . .
C10 N2 C6 118.1(4) . .
C10 N2 Cr1 123.0(3) . .
N1 Cr1 N2 74.93(14) . .
C13 Cr1 N1 170.8(3) . .
C13 Cr1 N2 97.8(2) . .
C13 Cr1 C14 89.5(3) . .
C14 Cr1 N1 98.1(2) . .
C14 Cr1 N2 172.2(2) . .
C15 Cr1 N1 94.5(4) . .
C15 Cr1 N2 92.6(4) . .
C15 Cr1 C13 91.4(5) . .
C15 Cr1 C14 84.4(5) . .
C16 Cr1 N1 93.3(4) . .
C16 Cr1 N2 93.3(4) . .
C16 Cr1 C13 81.4(6) . .
C16 Cr1 C14 90.6(5) . .
C16 Cr1 C15 171.3(5) . .
O7 C13 Cr1 177.2(9) . .
O8 C14 Cr1 179.4(12) . .
O9 C15 Cr1 174.1(10) . .
O10 C16 Cr1 170.3(14) . .
N3 C17 C18 180(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O1A 2.250(4) .
Zr1 O2A 2.053(4) 8_645
Zr1 O2A 2.061(4) 23_655
Zr1 O2A 2.069(4) .
Zr1 O1B 2.0611(15) .
Zr1 O2B 2.269(4) 8_645
Zr1 O2B 2.243(4) 23_655
Zr1 O2B 2.262(4) .
Zr1 O3 2.226(2) .
Zr1 O4 2.218(2) 8_645
Zr1 O5 2.190(2) 19_646
Zr1 O6 2.246(2) 2_655
O1A Zr1 2.250(4) 11_556
O1A Zr1 2.250(4) 8_645
O2A Zr1 2.053(4) 11_556
O2A Zr1 2.061(4) 20_566
O1B Zr1 2.0611(15) 8_645
O1B Zr1 2.0611(15) 11_556
O2B Zr1 2.243(4) 20_566
O2B Zr1 2.269(4) 11_556
O3 C11 1.274(4) .
O4 Zr1 2.218(2) 11_556
O4 C11 1.269(4) .
O5 Zr1 2.190(2) 22_665
O5 C12 1.278(4) .
O6 Zr1 2.246(2) 2_654
O6 C12 1.273(4) .
C1 C2 1.404(6) .
C1 C6 1.466(5) .
C1 N1 1.360(6) .
C2 H2 0.9300 .
C2 C3 1.388(6) .
C3 H3 0.9300 .
C3 C4 1.402(6) .
C4 C5 1.400(6) .
C4 C11 1.493(5) .
C5 H5 0.9300 .
C5 N1 1.348(5) .
C6 C7 1.392(6) .
C6 N2 1.354(6) .
C7 H7 0.9300 .
C7 C8 1.388(6) .
C8 H8 0.9300 .
C8 C9 1.404(6) .
C9 C10 1.393(6) .
C9 C12 1.493(4) .
C10 H10 0.9300 .
C10 N2 1.343(5) .
N1 Cr1 2.102(4) .
N2 Cr1 2.105(4) .
Cr1 C13 1.842(7) .
Cr1 C14 1.842(7) .
Cr1 C15 1.798(13) .
Cr1 C16 1.779(16) .
C13 O7 1.167(8) .
C14 O8 1.173(8) .
C15 O9 1.287(16) .
C16 O10 1.235(18) .
N3 C17 1.170(14) .
C17 C18 1.425(17) .
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
Zr1 O3 C11 O4 -9.9(6) .
Zr1 O3 C11 C4 169.5(3) .
Zr1 O4 C11 O3 10.3(6) 11_556
Zr1 O4 C11 C4 -169.1(3) 11_556
Zr1 O5 C12 O6 -12.1(6) 22_665
Zr1 O5 C12 C9 166.5(3) 22_665
Zr1 O6 C12 O5 11.7(6) 2_654
Zr1 O6 C12 C9 -166.9(3) 2_654
C1 C2 C3 C4 -0.2(11) .
C1 C6 C7 C8 -172.6(8) .
C1 C6 N2 C10 176.7(6) .
C1 C6 N2 Cr1 -4.0(9) .
C2 C1 C6 C7 0.7(13) .
C2 C1 C6 N2 -178.3(7) .
C2 C1 N1 C5 3.5(11) .
C2 C1 N1 Cr1 -177.7(6) .
C2 C3 C4 C5 3.0(9) .
C2 C3 C4 C11 178.3(6) .
C3 C4 C5 N1 -2.7(9) .
C3 C4 C11 O3 177.9(5) .
C3 C4 C11 O4 -2.7(7) .
C4 C5 N1 C1 -0.5(10) .
C4 C5 N1 Cr1 -179.3(4) .
C5 C4 C11 O3 -6.8(7) .
C5 C4 C11 O4 172.6(5) .
C6 C1 C2 C3 175.0(7) .
C6 C1 N1 C5 -174.8(6) .
C6 C1 N1 Cr1 4.0(9) .
C6 C7 C8 C9 -6.3(11) .
C7 C6 N2 C10 -2.3(11) .
C7 C6 N2 Cr1 176.9(6) .
C7 C8 C9 C10 2.6(9) .
C7 C8 C9 C12 177.9(6) .
C8 C9 C10 N2 1.4(9) .
C8 C9 C12 O5 172.6(5) .
C8 C9 C12 O6 -8.7(7) .
C9 C10 N2 C6 -1.6(10) .
C9 C10 N2 Cr1 179.2(4) .
C10 C9 C12 O5 -12.1(6) .
C10 C9 C12 O6 166.7(4) .
C11 C4 C5 N1 -178.2(5) .
C12 C9 C10 N2 -174.2(5) .
N1 C1 C2 C3 -3.1(12) .
N1 C1 C6 C7 179.0(7) .
N1 C1 C6 N2 0.0(10) .
N2 C6 C7 C8 6.4(12) .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5003(11)
2 0.4997(11)
