#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:52:28 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266080 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706980.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_7706980
loop_
_publ_author_name
'Campanella, Anthony J.'
'Nguyen, Manh-Thuong'
'Zhang, Jun'
'Ngendahimana, Thacien'
'Antholine, William E.'
'Eaton, Gareth R.'
'Eaton, Sandra S.'
'Glezakou, Vassiliki-Alexandra'
'Zadrozny, Joseph M.'
_publ_section_title
;
 Ligand control of low-frequency electron paramagnetic resonance linewidth
 in Cr(III) complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5342
_journal_page_last               5350
_journal_paper_doi               10.1039/d1dt00066g
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C18 H42 Cr N6, 3(Cl), 5(H2 O)'
_chemical_formula_sum            'C18 H52 Cl3 Cr N6 O5'
_chemical_formula_weight         591.01
_chemical_name_systematic
Tris((1S,2S)-(+)-1,2-diaminocyclohexane)Chromium(III)ChloridePentahydrate
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-03-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-03-21 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   12.2492(5)
_cell_length_b                   12.2492(5)
_cell_length_c                   33.5991(16)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.132
_cell_measurement_theta_min      2.647
_cell_volume                     4365.9(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0509
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            19578
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.012
_diffrn_reflns_theta_max         25.012
_diffrn_reflns_theta_min         1.920
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0751 before and 0.0677 after correction. The Ratio of minimum to maximum transmission is 0.8784. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       Octahedron
_exptl_crystal_F_000             1902.0
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Water'
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.086
_refine_diff_density_max         1.836
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details
;
 Flack x determined using 1965 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5150
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0768P)²+8.5074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1472
_reflns_Friedel_coverage         0.960
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                4636
_reflns_number_total             5157
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00066g2.cif
_cod_data_source_block           jz61_0m_022520_2_a
_cod_depositor_comments
'Adding full bibliography for 7706979--7706982.cif.'
_cod_original_cell_volume        4365.9(4)
_cod_database_code               7706980
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O00M-HE
 2.148 with sigma of 0.01
 Cl02-H12
 2.377 with sigma of 0.01
3.a Free rotating group:
 O00E(H8,H), O00F(H9,HA), O00J(H10,HB), O00M(H11,HC), O00Q(H12,HE)
3.b Ternary CH refined with riding coordinates:
 C00B(H00M), C00C(H00N), C00D(H00O), C00G(H00P), C00O(H00Z), C00P(H00)
3.c Secondary CH2 refined with riding coordinates:
 N005(H00A,H00B), N006(H00C,H00D), N007(H00E,H00F), N008(H00G,H00H), N009(H00I,
 H00J), N00A(H00K,H00L), C00H(H00Q,H00R), C00I(H00S,H00T), C00K(H00U,H00V),
 C00L(H00W,H00X), C00N(H00Y,HD), C00R(H1,HF), C00S(H2,HG), C00T(H3,HH), C00U(H4,
 HI), C00V(H5,HJ), C00W(H6,HK), C00X(H7,HL)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
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
Cr01 Cr 0.71532(10) 0.37123(10) 0.53724(3) 0.0084(3) Uani 1 1 d . . . . .
Cl02 Cl 0.97525(19) 0.37356(19) 0.39236(7) 0.0266(5) Uani 1 1 d D . . . .
Cl03 Cl 0.4751(2) 0.04666(19) 0.34853(7) 0.0302(5) Uani 1 1 d . . . . .
Cl04 Cl 0.6652(2) 0.5608(2) 0.35793(9) 0.0396(7) Uani 1 1 d . . . . .
N005 N 0.6931(6) 0.4836(6) 0.49493(18) 0.0108(13) Uani 1 1 d . . . . .
H00A H 0.705235 0.462186 0.470048 0.013 Uiso 1 1 calc R U . . .
H00B H 0.613752 0.471782 0.496284 0.013 Uiso 1 1 calc R U . . .
N006 N 0.7682(6) 0.2785(6) 0.57786(18) 0.0107(13) Uani 1 1 d . . . . .
H00C H 0.763165 0.303046 0.603024 0.013 Uiso 1 1 calc R U . . .
H00D H 0.715165 0.193787 0.575998 0.013 Uiso 1 1 calc R U . . .
N007 N 0.8692(6) 0.3850(6) 0.50630(17) 0.0100(12) Uani 1 1 d . . . . .
H00E H 0.847516 0.362180 0.480461 0.012 Uiso 1 1 calc R U . . .
H00F H 0.933834 0.466170 0.506754 0.012 Uiso 1 1 calc R U . . .
N008 N 0.5869(6) 0.2052(6) 0.5088(2) 0.0123(13) Uani 1 1 d . . . . .
H00G H 0.597092 0.214388 0.481926 0.015 Uiso 1 1 calc R U . . .
H00H H 0.599166 0.140863 0.516454 0.015 Uiso 1 1 calc R U . . .
N009 N 0.8183(6) 0.5433(6) 0.56659(19) 0.0139(13) Uani 1 1 d . . . . .
H00I H 0.796413 0.534329 0.592770 0.017 Uiso 1 1 calc R U . . .
H00J H 0.902195 0.570546 0.564884 0.017 Uiso 1 1 calc R U . . .
N00A N 0.5570(6) 0.3335(6) 0.5708(2) 0.0168(14) Uani 1 1 d . . . . .
H00K H 0.577349 0.346162 0.597082 0.020 Uiso 1 1 calc R U . . .
H00L H 0.528263 0.386155 0.563391 0.020 Uiso 1 1 calc R U . . .
C00B C 0.7901(7) 0.6360(7) 0.5475(2) 0.0151(17) Uani 1 1 d . . . . .
H00M H 0.703925 0.616015 0.556059 0.018 Uiso 1 1 calc R U . . .
C00C C 0.7875(7) 0.6180(7) 0.5033(2) 0.0152(16) Uani 1 1 d . . . . .
H00N H 0.872133 0.632607 0.494926 0.018 Uiso 1 1 calc R U . . .
C00D C 0.4568(7) 0.1769(7) 0.5201(2) 0.0140(16) Uani 1 1 d . . . . .
H00O H 0.439176 0.238168 0.505903 0.017 Uiso 1 1 calc R U . . .
O00E O 0.6757(7) 0.3338(6) 0.65155(19) 0.0330(15) Uani 1 1 d G . . . .
H8 H 0.671358 0.401460 0.656018 0.049 Uiso 1 1 d G U . . .
H H 0.598951 0.276741 0.645377 0.049 Uiso 1 1 d G U . . .
O00F O 0.7823(8) 0.4571(7) 0.4173(2) 0.0434(19) Uani 1 1 d G . . . .
H9 H 0.779578 0.507720 0.399643 0.065 Uiso 1 1 d G U . . .
HA H 0.862163 0.487691 0.421863 0.065 Uiso 1 1 d G U . . .
C00G C 0.9101(7) 0.3007(7) 0.5251(2) 0.0123(15) Uani 1 1 d . . . . .
H00P H 0.848995 0.212194 0.516926 0.015 Uiso 1 1 calc R U . . .
C00H C 0.9366(7) 0.2228(7) 0.5912(2) 0.0150(16) Uani 1 1 d . . . . .
H00Q H 0.875035 0.133673 0.585033 0.018 Uiso 1 1 calc R U . . .
H00R H 0.935237 0.234986 0.620288 0.018 Uiso 1 1 calc R U . . .
C00I C 0.3283(7) 0.1708(8) 0.5795(3) 0.0186(17) Uani 1 1 d . . . . .
H00S H 0.330683 0.177123 0.608916 0.022 Uiso 1 1 calc R U . . .
H00T H 0.306770 0.232930 0.568783 0.022 Uiso 1 1 calc R U . . .
O00J O 0.5786(8) -0.0988(7) 0.4645(2) 0.049(2) Uani 1 1 d G . . . .
H10 H 0.629173 -0.018568 0.460679 0.073 Uiso 1 1 d G U . . .
HB H 0.556351 -0.104655 0.489291 0.073 Uiso 1 1 d G U . . .
C00K C 0.2261(8) 0.0187(8) 0.5225(3) 0.027(2) Uani 1 1 d . . . . .
H00U H 0.203716 0.076414 0.508763 0.033 Uiso 1 1 calc R U . . .
H00V H 0.161307 -0.068920 0.515844 0.033 Uiso 1 1 calc R U . . .
C00L C 1.0781(8) 0.2445(8) 0.5341(3) 0.0243(19) Uani 1 1 d . . . . .
H00W H 1.022405 0.156081 0.525676 0.029 Uiso 1 1 calc R U . . .
H00X H 1.165645 0.268530 0.526842 0.029 Uiso 1 1 calc R U . . .
O00M O 0.5722(8) 0.2164(9) 0.4228(2) 0.059(2) Uani 1 1 d DG . . . .
H11 H 0.563236 0.276131 0.433629 0.089 Uiso 1 1 d G U . . .
HC H 0.530102 0.193068 0.400550 0.089 Uiso 1 1 d G U . . .
C00N C 0.8829(8) 0.7709(8) 0.5603(3) 0.0233(19) Uani 1 1 d . . . . .
H00Y H 0.970159 0.790172 0.554787 0.028 Uiso 1 1 calc R U . . .
HD H 0.874885 0.779897 0.589243 0.028 Uiso 1 1 calc R U . . .
C00O C 0.9001(7) 0.3089(7) 0.5694(2) 0.0116(15) Uani 1 1 d . . . . .
H00Z H 0.958811 0.397767 0.577863 0.014 Uiso 1 1 calc R U . . .
C00P C 0.4575(7) 0.2002(7) 0.5639(2) 0.0152(16) Uani 1 1 d . . . . .
H00 H 0.482772 0.144446 0.578133 0.018 Uiso 1 1 calc R U . . .
O00Q O 0.7543(9) 0.1580(7) 0.4429(3) 0.064(3) Uani 1 1 d G . . . .
H12 H 0.820554 0.230521 0.437761 0.095 Uiso 1 1 d DG U . . .
HE H 0.701652 0.147172 0.423908 0.095 Uiso 1 1 d DG U . . .
C00R C 0.3558(7) 0.0441(7) 0.5080(3) 0.0205(18) Uani 1 1 d . . . . .
H1 H 0.374979 -0.018355 0.519882 0.025 Uiso 1 1 calc R U . . .
HF H 0.354936 0.035587 0.478712 0.025 Uiso 1 1 calc R U . . .
C00S C 0.8609(10) 0.8473(8) 0.4933(3) 0.034(2) Uani 1 1 d . . . . .
H2 H 0.946327 0.865421 0.485486 0.040 Uiso 1 1 calc R U . . .
HG H 0.843159 0.907955 0.479293 0.040 Uiso 1 1 calc R U . . .
C00T C 1.0402(7) 0.3301(7) 0.5117(2) 0.0160(16) Uani 1 1 d . . . . .
H3 H 1.102057 0.419599 0.517278 0.019 Uiso 1 1 calc R U . . .
HH H 1.039863 0.315914 0.482723 0.019 Uiso 1 1 calc R U . . .
C00U C 0.2285(8) 0.0384(8) 0.5669(3) 0.027(2) Uani 1 1 d . . . . .
H4 H 0.245131 -0.023645 0.580459 0.032 Uiso 1 1 calc R U . . .
HI H 0.144723 0.022734 0.575675 0.032 Uiso 1 1 calc R U . . .
C00V C 0.7625(9) 0.7110(8) 0.4808(3) 0.0251(19) Uani 1 1 d . . . . .
H5 H 0.676490 0.694648 0.486834 0.030 Uiso 1 1 calc R U . . .
HJ H 0.768192 0.700580 0.451767 0.030 Uiso 1 1 calc R U . . .
C00W C 1.0697(7) 0.2529(8) 0.5783(3) 0.0214(18) Uani 1 1 d . . . . .
H6 H 1.132190 0.338973 0.587262 0.026 Uiso 1 1 calc R U . . .
HK H 1.090415 0.192895 0.591237 0.026 Uiso 1 1 calc R U . . .
C00X C 0.8562(10) 0.8632(8) 0.5377(3) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.771893 0.848785 0.545219 0.039 Uiso 1 1 calc R U . . .
HL H 0.919420 0.950522 0.545247 0.039 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
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
_geom_angle_publ_flag
N006 Cr01 N005 170.8(2) . . ?
N006 Cr01 N007 81.7(2) . . ?
N006 Cr01 N008 93.3(3) . . ?
N006 Cr01 N009 92.6(2) . . ?
N006 Cr01 N00A 91.9(2) . . ?
N007 Cr01 N005 91.0(2) . . ?
N007 Cr01 N009 95.1(2) . . ?
N007 Cr01 N00A 172.2(2) . . ?
N008 Cr01 N005 92.7(3) . . ?
N008 Cr01 N007 93.5(2) . . ?
N008 Cr01 N009 170.2(2) . . ?
N008 Cr01 N00A 82.4(3) . . ?
N009 Cr01 N005 82.4(2) . . ?
N009 Cr01 N00A 89.6(3) . . ?
N00A Cr01 N005 95.8(2) . . ?
Cr01 N005 H00A 110.0 . . ?
Cr01 N005 H00B 110.0 . . ?
H00A N005 H00B 108.4 . . ?
C00C N005 Cr01 108.4(5) . . ?
C00C N005 H00A 110.0 . . ?
C00C N005 H00B 110.0 . . ?
Cr01 N006 H00C 109.8 . . ?
Cr01 N006 H00D 109.8 . . ?
H00C N006 H00D 108.2 . . ?
C00O N006 Cr01 109.5(4) . . ?
C00O N006 H00C 109.8 . . ?
C00O N006 H00D 109.8 . . ?
Cr01 N007 H00E 109.8 . . ?
Cr01 N007 H00F 109.8 . . ?
H00E N007 H00F 108.2 . . ?
C00G N007 Cr01 109.6(4) . . ?
C00G N007 H00E 109.8 . . ?
C00G N007 H00F 109.8 . . ?
Cr01 N008 H00G 110.1 . . ?
Cr01 N008 H00H 110.1 . . ?
H00G N008 H00H 108.5 . . ?
C00D N008 Cr01 107.8(4) . . ?
C00D N008 H00G 110.1 . . ?
C00D N008 H00H 110.1 . . ?
Cr01 N009 H00I 110.0 . . ?
Cr01 N009 H00J 110.0 . . ?
H00I N009 H00J 108.4 . . ?
C00B N009 Cr01 108.3(5) . . ?
C00B N009 H00I 110.0 . . ?
C00B N009 H00J 110.0 . . ?
Cr01 N00A H00K 110.0 . . ?
Cr01 N00A H00L 110.0 . . ?
H00K N00A H00L 108.3 . . ?
C00P N00A Cr01 108.6(5) . . ?
C00P N00A H00K 110.0 . . ?
C00P N00A H00L 110.0 . . ?
N009 C00B H00M 107.9 . . ?
N009 C00B C00C 108.2(6) . . ?
N009 C00B C00N 111.9(6) . . ?
C00C C00B H00M 107.9 . . ?
C00C C00B C00N 112.8(7) . . ?
C00N C00B H00M 107.9 . . ?
N005 C00C C00B 107.2(6) . . ?
N005 C00C H00N 107.9 . . ?
N005 C00C C00V 113.5(6) . . ?
C00B C00C H00N 107.9 . . ?
C00B C00C C00V 112.3(7) . . ?
C00V C00C H00N 107.9 . . ?
N008 C00D H00O 108.0 . . ?
N008 C00D C00R 112.4(6) . . ?
C00P C00D N008 107.5(6) . . ?
C00P C00D H00O 108.0 . . ?
C00P C00D C00R 112.9(7) . . ?
C00R C00D H00O 108.0 . . ?
H8 O00E H 104.4 . . ?
H9 O00F HA 104.4 . . ?
N007 C00G H00P 107.7 . . ?
N007 C00G C00O 107.8(6) . . ?
N007 C00G C00T 112.7(6) . . ?
C00O C00G H00P 107.7 . . ?
C00O C00G C00T 112.9(6) . . ?
C00T C00G H00P 107.7 . . ?
H00Q C00H H00R 108.2 . . ?
C00O C00H H00Q 109.7 . . ?
C00O C00H H00R 109.7 . . ?
C00O C00H C00W 109.9(6) . . ?
C00W C00H H00Q 109.7 . . ?
C00W C00H H00R 109.7 . . ?
H00S C00I H00T 108.2 . . ?
C00P C00I H00S 109.7 . . ?
C00P C00I H00T 109.7 . . ?
C00U C00I H00S 109.7 . . ?
C00U C00I H00T 109.7 . . ?
C00U C00I C00P 109.9(7) . . ?
H10 O00J HB 104.5 . . ?
H00U C00K H00V 108.2 . . ?
C00R C00K H00U 109.6 . . ?
C00R C00K H00V 109.6 . . ?
C00U C00K H00U 109.6 . . ?
C00U C00K H00V 109.6 . . ?
C00U C00K C00R 110.1(7) . . ?
H00W C00L H00X 107.8 . . ?
C00T C00L H00W 109.1 . . ?
C00T C00L H00X 109.1 . . ?
C00W C00L H00W 109.1 . . ?
C00W C00L H00X 109.1 . . ?
C00W C00L C00T 112.5(7) . . ?
H11 O00M HC 109.4 . . ?
C00B C00N H00Y 109.7 . . ?
C00B C00N HD 109.7 . . ?
C00B C00N C00X 110.0(7) . . ?
H00Y C00N HD 108.2 . . ?
C00X C00N H00Y 109.7 . . ?
C00X C00N HD 109.7 . . ?
N006 C00O C00G 106.7(6) . . ?
N006 C00O C00H 113.0(6) . . ?
N006 C00O H00Z 108.5 . . ?
C00G C00O C00H 111.6(6) . . ?
C00G C00O H00Z 108.5 . . ?
C00H C00O H00Z 108.5 . . ?
N00A C00P C00D 106.5(6) . . ?
N00A C00P C00I 112.8(6) . . ?
N00A C00P H00 108.2 . . ?
C00D C00P C00I 112.6(6) . . ?
C00D C00P H00 108.2 . . ?
C00I C00P H00 108.2 . . ?
H12 O00Q HE 104.5 . . ?
C00D C00R C00K 109.7(7) . . ?
C00D C00R H1 109.7 . . ?
C00D C00R HF 109.7 . . ?
C00K C00R H1 109.7 . . ?
C00K C00R HF 109.7 . . ?
H1 C00R HF 108.2 . . ?
H2 C00S HG 108.1 . . ?
C00V C00S H2 109.6 . . ?
C00V C00S HG 109.6 . . ?
C00X C00S H2 109.6 . . ?
C00X C00S HG 109.6 . . ?
C00X C00S C00V 110.3(8) . . ?
C00G C00T C00L 109.4(6) . . ?
C00G C00T H3 109.8 . . ?
C00G C00T HH 109.8 . . ?
C00L C00T H3 109.8 . . ?
C00L C00T HH 109.8 . . ?
H3 C00T HH 108.2 . . ?
C00I C00U H4 109.1 . . ?
C00I C00U HI 109.1 . . ?
C00K C00U C00I 112.7(7) . . ?
C00K C00U H4 109.1 . . ?
C00K C00U HI 109.1 . . ?
H4 C00U HI 107.8 . . ?
C00C C00V C00S 109.5(7) . . ?
C00C C00V H5 109.8 . . ?
C00C C00V HJ 109.8 . . ?
C00S C00V H5 109.8 . . ?
C00S C00V HJ 109.8 . . ?
H5 C00V HJ 108.2 . . ?
C00H C00W H6 109.4 . . ?
C00H C00W HK 109.4 . . ?
C00L C00W C00H 111.3(7) . . ?
C00L C00W H6 109.4 . . ?
C00L C00W HK 109.4 . . ?
H6 C00W HK 108.0 . . ?
C00N C00X H7 109.4 . . ?
C00N C00X HL 109.4 . . ?
C00S C00X C00N 111.1(8) . . ?
C00S C00X H7 109.4 . . ?
C00S C00X HL 109.4 . . ?
H7 C00X HL 108.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr01 N005 2.088(6) . ?
Cr01 N006 2.076(6) . ?
Cr01 N007 2.084(6) . ?
Cr01 N008 2.080(6) . ?
Cr01 N009 2.085(7) . ?
Cr01 N00A 2.086(6) . ?
N005 H00A 0.9100 . ?
N005 H00B 0.9100 . ?
N005 C00C 1.491(10) . ?
N006 H00C 0.9100 . ?
N006 H00D 0.9100 . ?
N006 C00O 1.493(9) . ?
N007 H00E 0.9100 . ?
N007 H00F 0.9100 . ?
N007 C00G 1.496(9) . ?
N008 H00G 0.9100 . ?
N008 H00H 0.9100 . ?
N008 C00D 1.500(9) . ?
N009 H00I 0.9100 . ?
N009 H00J 0.9100 . ?
N009 C00B 1.488(10) . ?
N00A H00K 0.9100 . ?
N00A H00L 0.9100 . ?
N00A C00P 1.488(10) . ?
C00B H00M 1.0000 . ?
C00B C00C 1.500(11) . ?
C00B C00N 1.526(11) . ?
C00C H00N 1.0000 . ?
C00C C00V 1.520(11) . ?
C00D H00O 1.0000 . ?
C00D C00P 1.500(11) . ?
C00D C00R 1.526(11) . ?
O00E H8 0.8703 . ?
O00E H 0.8707 . ?
O00F H9 0.8709 . ?
O00F HA 0.8689 . ?
C00G H00P 1.0000 . ?
C00G C00O 1.500(11) . ?
C00G C00T 1.516(10) . ?
C00H H00Q 0.9900 . ?
C00H H00R 0.9900 . ?
C00H C00O 1.524(10) . ?
C00H C00W 1.542(10) . ?
C00I H00S 0.9900 . ?
C00I H00T 0.9900 . ?
C00I C00P 1.529(10) . ?
C00I C00U 1.523(12) . ?
O00J H10 0.8699 . ?
O00J HB 0.8697 . ?
C00K H00U 0.9900 . ?
C00K H00V 0.9900 . ?
C00K C00R 1.536(12) . ?
C00K C00U 1.512(14) . ?
C00L H00W 0.9900 . ?
C00L H00X 0.9900 . ?
C00L C00T 1.539(11) . ?
C00L C00W 1.495(13) . ?
O00M H11 0.8724 . ?
O00M HC 0.8703 . ?
C00N H00Y 0.9900 . ?
C00N HD 0.9900 . ?
C00N C00X 1.526(12) . ?
C00O H00Z 1.0000 . ?
C00P H00 1.0000 . ?
O00Q H12 0.8698 . ?
O00Q HE 0.8699 . ?
C00R H1 0.9900 . ?
C00R HF 0.9900 . ?
C00S H2 0.9900 . ?
C00S HG 0.9900 . ?
C00S C00V 1.550(12) . ?
C00S C00X 1.511(14) . ?
C00T H3 0.9900 . ?
C00T HH 0.9900 . ?
C00U H4 0.9900 . ?
C00U HI 0.9900 . ?
C00V H5 0.9900 . ?
C00V HJ 0.9900 . ?
C00W H6 0.9900 . ?
C00W HK 0.9900 . ?
C00X H7 0.9900 . ?
C00X HL 0.9900 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr01 N005 C00C C00B -42.2(6) . . . . ?
Cr01 N005 C00C C00V -166.9(6) . . . . ?
Cr01 N006 C00O C00G -43.8(6) . . . . ?
Cr01 N006 C00O C00H -166.8(5) . . . . ?
Cr01 N007 C00G C00O -39.4(6) . . . . ?
Cr01 N007 C00G C00T -164.8(5) . . . . ?
Cr01 N008 C00D C00P -43.4(6) . . . . ?
Cr01 N008 C00D C00R -168.2(5) . . . . ?
Cr01 N009 C00B C00C -41.8(7) . . . . ?
Cr01 N009 C00B C00N -166.7(5) . . . . ?
Cr01 N00A C00P C00D -43.1(6) . . . . ?
Cr01 N00A C00P C00I -167.2(5) . . . . ?
N005 C00C C00V C00S 176.8(7) . . . . ?
N007 C00G C00O N006 54.5(7) . . . . ?
N007 C00G C00O C00H 178.4(6) . . . . ?
N007 C00G C00T C00L 176.9(6) . . . . ?
N008 C00D C00P N00A 57.5(7) . . . . ?
N008 C00D C00P C00I -178.3(6) . . . . ?
N008 C00D C00R C00K 176.9(7) . . . . ?
N009 C00B C00C N005 56.0(8) . . . . ?
N009 C00B C00C C00V -178.6(6) . . . . ?
N009 C00B C00N C00X 175.9(7) . . . . ?
C00B C00C C00V C00S 55.0(10) . . . . ?
C00B C00N C00X C00S -56.3(11) . . . . ?
C00C C00B C00N C00X 53.6(10) . . . . ?
C00N C00B C00C N005 -179.6(6) . . . . ?
C00N C00B C00C C00V -54.2(9) . . . . ?
C00O C00G C00T C00L 54.4(9) . . . . ?
C00O C00H C00W C00L -55.3(9) . . . . ?
C00P C00D C00R C00K 55.2(9) . . . . ?
C00P C00I C00U C00K -55.1(9) . . . . ?
C00R C00D C00P N00A -178.1(6) . . . . ?
C00R C00D C00P C00I -53.9(8) . . . . ?
C00R C00K C00U C00I 58.0(9) . . . . ?
C00T C00G C00O N006 179.7(6) . . . . ?
C00T C00G C00O C00H -56.4(8) . . . . ?
C00T C00L C00W C00H 56.0(9) . . . . ?
C00U C00I C00P N00A 172.9(7) . . . . ?
C00U C00I C00P C00D 52.2(9) . . . . ?
C00U C00K C00R C00D -56.4(9) . . . . ?
C00V C00S C00X C00N 59.1(11) . . . . ?
C00W C00H C00O N006 175.4(6) . . . . ?
C00W C00H C00O C00G 55.2(8) . . . . ?
C00W C00L C00T C00G -54.4(9) . . . . ?
C00X C00S C00V C00C -57.5(11) . . . . ?
