#------------------------------------------------------------------------------
#$Date: 2019-11-22 23:47:26 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231593 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/60/4346045.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_4346045
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_sum            'C83.52 H40 Cr5.22 N10.44 O52.88 Zr6'
_chemical_formula_weight         2854.50
_chemical_name_common            Zr6O4(OH)4(bpydc)5.22(Co(CO)4)5.22
_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_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.0205(7)
_cell_length_b                   26.0205(7)
_cell_length_c                   26.0205(7)
_cell_measurement_reflns_used    9155
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.193
_cell_measurement_theta_min      3.651
_cell_volume                     17617.6(8)
_computing_cell_refinement       'Bruker SAINT v8.18c'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.18c'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS-2014
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω/θ scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8856
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            243397
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        32.097
_diffrn_reflns_theta_max         39.295
_diffrn_reflns_theta_min         0.975
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    1.281
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.896
_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    1.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             5610
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.685
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         9271
_refine_ls_number_restraints     709
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0539
_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)+(0.1071P)²+26.5553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1666
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8848
_reflns_number_total             9271
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00096_si_004.cif
_cod_data_source_block           mig038s
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Direct' was changed
to 'direct' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        17617.6(14)
_cod_database_code               4346045
_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   0.951
_shelx_estimated_absorpt_t_max   0.951
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y+1/2, -z, x+1/2'
'z+1/2, -x+1/2, -y'
'-y, z+1/2, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'y-1/2, z, -x-1/2'
'-z-1/2, x-1/2, y'
'y, -z-1/2, x-1/2'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y-1/2, z-1/2, x'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.48565(2) 0.51702(2) -0.40777(2) 0.01540(9) Uani 1 1 d D . . . .
O1A O 0.4491(2) 0.5704(2) -0.4655(2) 0.0161(9) Uani 0.5 1 d . . P . 1
O2A O 0.5389(2) 0.5389(2) -0.4611(2) 0.0164(17) Uani 0.5 3 d S T P . 1
O1B O 0.4621(2) 0.5524(2) -0.4746(2) 0.0150(9) Uani 0.5 1 d . . P . 2
O2B O 0.5523(2) 0.5523(2) -0.4477(2) 0.0165(15) Uani 0.5 3 d S T P . 2
C4 C 0.3189(2) 0.5384(3) -0.3690(2) 0.0533(16) Uani 0.87 1 d . U P . .
C9 C 0.1324(2) 0.5181(4) -0.1826(2) 0.0568(17) Uani 0.87 1 d . U P . .
C11 C 0.36458(17) 0.5349(2) -0.40384(18) 0.0315(10) Uani 0.87 1 d . . P . 1
C12 C 0.09790(18) 0.5074(2) -0.13897(17) 0.0306(9) Uani 0.87 1 d . . P A 1
O3 O 0.40791(13) 0.53491(15) -0.38142(13) 0.0276(7) Uani 0.87 1 d D U P . 1
O4 O 0.35563(12) 0.53386(14) -0.45139(13) 0.0284(7) Uani 0.87 1 d . U P . 1
O5 O 0.11969(12) 0.49382(14) -0.09754(12) 0.0282(7) Uani 0.87 1 d . U P A 1
O6 O 0.05095(12) 0.51418(14) -0.14637(11) 0.0342(7) Uani 0.87 1 d . . P A 1
O3' O 0.4177(11) 0.5350(17) -0.3629(14) 0.057(8) Uiso 0.13 1 d D U P . 2
O4' O 0.3409(13) 0.5367(13) -0.4779(14) 0.049(6) Uiso 0.13 1 d . U P . 2
O5' O 0.1449(15) 0.4858(14) -0.0772(15) 0.056(7) Uiso 0.13 1 d . U P B 2
O6' O 0.05095(12) 0.51418(14) -0.14637(11) 0.0342(7) Uani 0.13 1 d . . P C 2
Cr1A Cr 0.3005(2) 0.5225(3) -0.2017(2) 0.100(2) Uani 0.47 1 d D U P . 1
C13A C 0.3002(6) 0.5110(12) -0.1343(4) 0.100(3) Uani 0.47 1 d D U P . 1
C14A C 0.3686(5) 0.5096(13) -0.2071(9) 0.104(3) Uani 0.47 1 d D U P . 1
C15A C 0.2973(8) 0.4500(5) -0.2045(8) 0.108(3) Uani 0.47 1 d D U P . 1
C16A C 0.3161(9) 0.5864(6) -0.1705(9) 0.117(4) Uani 0.47 1 d D U P . 1
O7A O 0.2979(5) 0.5086(10) -0.0879(4) 0.120(4) Uani 0.47 1 d D U P . 1
O8A O 0.4135(6) 0.4954(11) -0.2090(7) 0.108(5) Uani 0.47 1 d D U P . 1
O9A O 0.3148(9) 0.4098(8) -0.2017(8) 0.146(5) Uani 0.47 1 d D U P . 1
O10A O 0.3323(8) 0.6266(7) -0.1661(10) 0.149(5) Uani 0.47 1 d D U P . 1
N1A N 0.2894(6) 0.5372(6) -0.2801(4) 0.054(3) Uani 0.47 1 d D U P . 1
N2A N 0.2210(4) 0.5284(6) -0.2118(6) 0.055(3) Uani 0.47 1 d D U P . 1
C1A C 0.2401(6) 0.5464(7) -0.2996(6) 0.053(2) Uani 0.47 1 d . U P . 1
C2A C 0.2306(5) 0.5559(7) -0.3508(5) 0.051(2) Uani 0.47 1 d . U P . 1
H2A H 0.1967 0.5641 -0.3616 0.061 Uiso 0.47 1 calc R U P . 1
C3A C 0.2698(6) 0.5535(6) -0.3869(6) 0.048(2) Uani 0.47 1 d . U P . 1
H3A H 0.2639 0.5618 -0.4220 0.058 Uiso 0.47 1 calc R U P . 1
C5A C 0.3260(10) 0.5344(8) -0.3168(9) 0.051(3) Uani 0.47 1 d . U P . 1
H5A H 0.3602 0.5290 -0.3054 0.061 Uiso 0.47 1 calc R U P . 1
C6A C 0.2014(6) 0.5406(7) -0.2594(6) 0.055(2) Uani 0.47 1 d . U P . 1
C7A C 0.1483(5) 0.5451(7) -0.2698(5) 0.052(2) Uani 0.47 1 d . U P . 1
H7A H 0.1370 0.5535 -0.3034 0.063 Uiso 0.47 1 calc R U P . 1
C8A C 0.1125(9) 0.5373(8) -0.2305(9) 0.055(3) Uani 0.47 1 d . U P . 1
H8A H 0.0769 0.5442 -0.2351 0.067 Uiso 0.47 1 calc R U P . 1
C10A C 0.1867(8) 0.5205(7) -0.1750(8) 0.054(3) Uani 0.47 1 d . U P . 1
H10A H 0.1992 0.5160 -0.1409 0.065 Uiso 0.47 1 calc R U P . 1
Cr1B Cr 0.2949(2) 0.5029(4) -0.2080(2) 0.094(2) Uani 0.4 1 d D U P . 2
C13B C 0.2905(9) 0.4748(14) -0.1442(7) 0.109(3) Uani 0.4 1 d D U P . 2
C14B C 0.3626(6) 0.4888(17) -0.2039(12) 0.106(3) Uani 0.4 1 d D U P . 2
C15B C 0.2859(10) 0.4333(6) -0.2270(10) 0.116(4) Uani 0.4 1 d D U P . 2
C16B C 0.3042(10) 0.5741(6) -0.1938(11) 0.115(4) Uani 0.4 1 d D U P . 2
O7B O 0.2859(8) 0.4479(11) -0.1045(7) 0.135(5) Uani 0.4 1 d D U P . 2
O8B O 0.4092(6) 0.4833(15) -0.1962(8) 0.111(5) Uani 0.4 1 d D U P . 2
O9B O 0.2970(9) 0.3910(8) -0.2259(9) 0.133(5) Uani 0.4 1 d D U P . 2
O10B O 0.3114(11) 0.6171(7) -0.1892(11) 0.147(6) Uani 0.4 1 d D U P . 2
N1B N 0.2873(9) 0.5187(8) -0.2854(5) 0.058(3) Uani 0.4 1 d D U P . 2
N2B N 0.2163(5) 0.5090(8) -0.2168(8) 0.060(3) Uani 0.4 1 d D U P . 2
C1B C 0.2392(8) 0.5260(9) -0.3049(8) 0.057(2) Uani 0.4 1 d . U P . 2
C2B C 0.2291(7) 0.5320(9) -0.3534(7) 0.056(3) Uani 0.4 1 d . U P . 2
H2B H 0.1945 0.5363 -0.3644 0.068 Uiso 0.4 1 calc R U P . 2
C3B C 0.2685(8) 0.5321(9) -0.3892(9) 0.057(3) Uani 0.4 1 d . U P . 2
H3B H 0.2623 0.5283 -0.4249 0.068 Uiso 0.4 1 calc R U P . 2
C5B C 0.3268(14) 0.5206(11) -0.3193(13) 0.057(3) Uani 0.4 1 d . U P . 2
H5B H 0.3601 0.5097 -0.3090 0.069 Uiso 0.4 1 calc R U P . 2
C6B C 0.1983(8) 0.5198(9) -0.2651(8) 0.057(2) Uani 0.4 1 d . U P . 2
C7B C 0.1452(8) 0.5215(10) -0.2777(8) 0.061(3) Uani 0.4 1 d . U P . 2
H7B H 0.1324 0.5225 -0.3119 0.073 Uiso 0.4 1 calc R U P . 2
C8B C 0.1135(11) 0.5215(10) -0.2334(11) 0.056(3) Uani 0.4 1 d . U P . 2
H8B H 0.0774 0.5239 -0.2381 0.067 Uiso 0.4 1 calc R U P . 2
C10B C 0.1832(10) 0.5031(9) -0.1778(11) 0.056(3) Uani 0.4 1 d . U P . 2
H10B H 0.1948 0.4884 -0.1464 0.067 Uiso 0.4 1 calc R U P . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0056 0.0027 '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 0.0104 0.0054 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0176 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3643 0.9390 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -1.2060 0.8399 '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
O1B Zr1 O1B 61.2(2) 2_654 15_655
O1B Zr1 O1B 92.1(3) 2_654 .
O1B Zr1 O1B 61.0(2) 15_655 .
O1B Zr1 O5' 149.1(10) 2_654 18_565
O1B Zr1 O5' 149.4(10) 15_655 18_565
O1B Zr1 O5' 102.7(11) . 18_565
O1B Zr1 O4' 102.8(10) 2_654 15_655
O1B Zr1 O4' 100.2(10) 15_655 15_655
O1B Zr1 O4' 146.5(9) . 15_655
O5' Zr1 O4' 79.6(15) 18_565 15_655
O1B Zr1 O3' 146.6(12) 2_654 .
O1B Zr1 O3' 95.3(11) 15_655 .
O1B Zr1 O3' 96.6(12) . .
O5' Zr1 O3' 59.0(15) 18_565 .
O4' Zr1 O3' 55.4(15) 15_655 .
O2A Zr1 O3 141.42(11) . .
O1B Zr1 O6' 84.87(18) 2_654 22_655
O1B Zr1 O6' 142.57(16) 15_655 22_655
O1B Zr1 O6' 141.46(16) . 22_655
O5' Zr1 O6' 66.6(10) 18_565 22_655
O4' Zr1 O6' 70.6(9) 15_655 22_655
O3' Zr1 O6' 106.9(11) . 22_655
O2A Zr1 O6 85.4(2) . 22_655
O3 Zr1 O6 121.26(13) . 22_655
O1B Zr1 O2B 70.0(2) 2_654 .
O1B Zr1 O2B 106.1(3) 15_655 .
O1B Zr1 O2B 69.7(2) . .
O5' Zr1 O2B 89.7(11) 18_565 .
O4' Zr1 O2B 143.7(9) 15_655 .
O3' Zr1 O2B 143.1(12) . .
O6' Zr1 O2B 73.2(2) 22_655 .
O2A Zr1 O5 83.7(2) . 18_565
O3 Zr1 O5 77.70(15) . 18_565
O6 Zr1 O5 75.71(13) 22_655 18_565
Zr1 O1A Zr1 101.7(2) 3_564 14_565
Zr1 O1A Zr1 101.5(2) 3_564 .
Zr1 O1A Zr1 101.5(2) 14_565 .
Zr1 O2A Zr1 117.45(15) 2_654 3_564
Zr1 O2A Zr1 117.45(15) 2_654 .
Zr1 O2A Zr1 117.45(15) 3_564 .
Zr1 O1B Zr1 117.0(2) 3_564 14_565
Zr1 O1B Zr1 116.4(2) 3_564 .
Zr1 O1B Zr1 116.3(2) 14_565 .
Zr1 O2B Zr1 103.7(3) 2_654 3_564
Zr1 O2B Zr1 103.7(3) 2_654 .
Zr1 O2B Zr1 103.7(3) 3_564 .
C5A C4 C3A 117.8(12) . .
C5B C4 C3B 116.2(18) . .
C5A C4 C11 119.2(11) . .
C3A C4 C11 122.3(7) . .
C10B C9 C8B 115.8(16) . .
C10A C9 C8A 117.6(13) . .
C10A C9 C12 120.1(10) . .
C8A C9 C12 120.9(10) . .
O4 C11 O3 128.0(4) . .
O4 C11 C4 116.7(4) . .
O3 C11 C4 115.3(4) . .
O6 C12 O5 127.4(4) . .
O6 C12 C9 116.7(4) . .
O5 C12 C9 115.8(4) . .
C11 O3 Zr1 132.7(3) . .
C11 O4 Zr1 129.9(3) . 14_565
C12 O5 Zr1 133.1(3) . 19_656
C12 O6 Zr1 131.2(3) . 22
C13A Cr1A C14A 92.8(9) . .
C13A Cr1A C15A 82.5(12) . .
C14A Cr1A C15A 81.6(13) . .
C13A Cr1A C16A 74.1(13) . .
C14A Cr1A C16A 89.2(14) . .
C15A Cr1A C16A 154.4(11) . .
C13A Cr1A N2A 97.6(7) . .
C14A Cr1A N2A 166.6(12) . .
C15A Cr1A N2A 91.5(8) . .
C16A Cr1A N2A 101.6(9) . .
C13A Cr1A N1A 171.8(7) . .
C14A Cr1A N1A 95.4(9) . .
C15A Cr1A N1A 98.0(8) . .
C16A Cr1A N1A 106.6(10) . .
N2A Cr1A N1A 74.2(6) . .
O7A C13A Cr1A 173(3) . .
O8A C14A Cr1A 173(3) . .
O9A C15A Cr1A 153(2) . .
O10A C16A Cr1A 159(2) . .
C5A N1A C1A 113.5(14) . .
C5A N1A Cr1A 125.5(13) . .
C1A N1A Cr1A 120.7(9) . .
C10A N2A C6A 116.0(13) . .
C10A N2A Cr1A 124.2(12) . .
C6A N2A Cr1A 119.8(9) . .
C2A C1A N1A 123.0(11) . .
C2A C1A C6A 126.1(14) . .
N1A C1A C6A 110.7(12) . .
C1A C2A C3A 121.2(12) . .
C1A C2A H2A 119.4 . .
C3A C2A H2A 119.4 . .
C2A C3A C4 116.8(11) . .
C2A C3A H3A 121.6 . .
C4 C3A H3A 121.6 . .
N1A C5A C4 127.0(19) . .
N1A C5A H5A 116.5 . .
C4 C5A H5A 116.5 . .
N2A C6A C7A 123.6(11) . .
N2A C6A C1A 114.4(13) . .
C7A C6A C1A 121.9(14) . .
C8A C7A C6A 120.0(14) . .
C8A C7A H7A 120.0 . .
C6A C7A H7A 120.0 . .
C7A C8A C9 116.3(16) . .
C7A C8A H8A 121.8 . .
C9 C8A H8A 121.8 . .
N2A C10A C9 124.8(17) . .
N2A C10A H10A 117.6 . .
C9 C10A H10A 117.6 . .
C14B Cr1B C13B 85.8(11) . .
C14B Cr1B C15B 86.6(17) . .
C13B Cr1B C15B 81.2(14) . .
C14B Cr1B C16B 93.6(17) . .
C13B Cr1B C16B 102.8(15) . .
C15B Cr1B C16B 176.0(13) . .
C14B Cr1B N2B 172.1(16) . .
C13B Cr1B N2B 94.1(10) . .
C15B Cr1B N2B 85.5(11) . .
C16B Cr1B N2B 94.1(11) . .
C14B Cr1B N1B 101.0(11) . .
C13B Cr1B N1B 164.8(14) . .
C15B Cr1B N1B 85.6(10) . .
C16B Cr1B N1B 90.4(11) . .
N2B Cr1B N1B 77.3(8) . .
O7B C13B Cr1B 169(3) . .
O8B C14B Cr1B 172(4) . .
O9B C15B Cr1B 153(3) . .
O10B C16B Cr1B 174(3) . .
C5B N1B C1B 116.7(18) . .
C5B N1B Cr1B 124.7(18) . .
C1B N1B Cr1B 118.6(13) . .
C10B N2B C6B 120.0(16) . .
C10B N2B Cr1B 122.9(16) . .
C6B N2B Cr1B 117.2(12) . .
C2B C1B N1B 124.4(15) . .
C2B C1B C6B 122.8(18) . .
N1B C1B C6B 112.3(16) . .
C1B C2B C3B 120.2(17) . .
C1B C2B H2B 119.9 . .
C3B C2B H2B 119.9 . .
C2B C3B C4 115.9(17) . .
C2B C3B H3B 122.1 . .
C4 C3B H3B 122.1 . .
N1B C5B C4 120(2) . .
N1B C5B H5B 119.8 . .
C4 C5B H5B 119.8 . .
N2B C6B C7B 123.4(15) . .
N2B C6B C1B 114.5(16) . .
C7B C6B C1B 121.9(17) . .
C8B C7B C6B 112.2(18) . .
C8B C7B H7B 123.9 . .
C6B C7B H7B 123.9 . .
C9 C8B C7B 124(2) . .
C9 C8B H8B 118.0 . .
C7B C8B H8B 118.0 . .
N2B C10B C9 121(2) . .
N2B C10B H10B 119.6 . .
C9 C10B H10B 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O2A 2.0423(16) .
Zr1 O1B 2.046(5) 2_654
Zr1 O1B 2.048(5) 15_655
Zr1 O1B 2.062(5) .
Zr1 O5' 2.08(4) 18_565
Zr1 O4' 2.10(3) 15_655
Zr1 O3' 2.170(19) .
Zr1 O3 2.186(3) .
Zr1 O6' 2.208(3) 22_655
Zr1 O6 2.208(3) 22_655
Zr1 O2B 2.220(5) .
Zr1 O5 2.224(3) 18_565
O1A Zr1 2.250(5) 3_564
O1A Zr1 2.253(5) 14_565
O2A Zr1 2.0422(16) 2_654
O2A Zr1 2.0422(16) 3_564
O1B Zr1 2.046(5) 3_564
O1B Zr1 2.049(5) 14_565
O2B Zr1 2.220(5) 2_654
O2B Zr1 2.220(5) 3_564
C4 C5A 1.37(3) .
C4 C5B 1.39(3) .
C4 C3A 1.417(15) .
C4 C3B 1.42(2) .
C4 C11 1.496(6) .
C9 C10B 1.39(3) .
C9 C8B 1.41(3) .
C9 C10A 1.43(2) .
C9 C8A 1.44(2) .
C9 C12 1.474(6) .
C11 O4 1.259(6) .
C11 O3 1.269(6) .
C12 O6 1.249(6) .
C12 O5 1.268(6) .
O4 Zr1 2.239(3) 14_565
O5 Zr1 2.224(3) 19_656
O6 Zr1 2.208(3) 22
O4' Zr1 2.10(3) 14_565
O5' Zr1 2.08(4) 19_656
Cr1A C13A 1.778(11) .
Cr1A C14A 1.809(12) .
Cr1A C15A 1.889(10) .
Cr1A C16A 1.894(10) .
Cr1A N2A 2.093(10) .
Cr1A N1A 2.097(10) .
C13A O7A 1.210(12) .
C14A O8A 1.226(14) .
C15A O9A 1.142(10) .
C16A O10A 1.134(10) .
N1A C5A 1.35(2) .
N1A C1A 1.40(2) .
N2A C10A 1.325(19) .
N2A C6A 1.38(2) .
C1A C2A 1.375(19) .
C1A C6A 1.461(17) .
C2A C3A 1.388(15) .
C2A H2A 0.9500 .
C3A H3A 0.9500 .
C5A H5A 0.9500 .
C6A C7A 1.41(2) .
C7A C8A 1.40(2) .
C7A H7A 0.9500 .
C8A H8A 0.9500 .
C10A H10A 0.9500 .
Cr1B C14B 1.804(14) .
Cr1B C13B 1.816(13) .
Cr1B C15B 1.892(10) .
Cr1B C16B 1.905(10) .
Cr1B N2B 2.065(12) .
Cr1B N1B 2.066(12) .
C13B O7B 1.254(16) .
C14B O8B 1.237(15) .
C15B O9B 1.139(10) .
C16B O10B 1.140(10) .
N1B C5B 1.36(3) .
N1B C1B 1.36(3) .
N2B C10B 1.34(2) .
N2B C6B 1.37(3) .
C1B C2B 1.30(3) .
C1B C6B 1.50(2) .
C2B C3B 1.39(2) .
C2B H2B 0.9500 .
C3B H3B 0.9500 .
C5B H5B 0.9500 .
C6B C7B 1.42(3) .
C7B C8B 1.42(3) .
C7B H7B 0.9500 .
C8B H8B 0.9500 .
C10B H10B 0.9500 .
