# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_jz66_0m03092020_a
_database_code_depnum_ccdc_archive 'CCDC 2041467'
loop_
_audit_author_name
_audit_author_address
'Anthony J. Campanella'
;Colorado State University
United States of America
;
_audit_update_record             
;
2021-03-21 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_audit_creation_date             2021-03-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
Tris((1R,2R)-(+)-1,2-diaminocyclohexane)Chromium(III)ChloridePentahydrate
_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_absolute_configuration unk
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_H-M_alt        'P 65'
_space_group_name_Hall           'P 65'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'

_cell_length_a                   12.2603(6)
_cell_length_b                   12.2603(6)
_cell_length_c                   33.2599(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4329.7(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9735
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.61
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0778 before and 0.0719 after correction. The Ratio of minimum to maximum transmission is 0.8536. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Hexagonal
_exptl_crystal_F_000             1902.0
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.079
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            171415
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         2.013
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.964
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5588
_reflns_number_total             5914
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 2577 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5915
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.080
_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)+(0.0347P)²+12.7346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1288
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All H(H) groups, 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
 Cl03-HG
 2.482 with sigma of 0.02
 Cl-H6
 2.234 with sigma of 0.02
 O0AA-H00B
 2.174 with sigma of 0.01
3. Rigid body (RIGU) restrains
 C00E, C00V, C0AA, C00Z, C1AA, C00F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00S, C00G, C00H, C00D, C00Q, C00I
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00N, C00K, C00X, C00O, C00M, C00C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O1A)=Sof(H1AE)=Sof(H1AF)=Sof(O1AB)=Sof(H1AG)=Sof(H1AH)=1-FVAR(1)
 Sof(O1)=Sof(H1A)=Sof(H1B)=Sof(O1AA)=Sof(H1AC)=Sof(H1AD)=FVAR(1)
 Sof(Cl1A)=1-FVAR(2)
 Sof(Cl1)=FVAR(2)
5.a Free rotating group:
 O1(H1A,H1B), O0AA(H0AC,H0AD), O1AA(H1AC,H1AD), O1A(H1AE,H1AF), O1AB(H1AG,
 H1AH), O00L(H6,HF), O00U(H7,HG)
5.b Ternary CH refined with riding coordinates:
 C00C(H00M), C00D(H00N), C00E(H00O), C00F(H00P), C00H(H00S), C00N(H00Z)
5.c Secondary CH2 refined with riding coordinates:
 N005(H00A,H00B), N006(H00C,H00D), N007(H00E,H00F), N008(H00G,H00H), N00A(H00I,
 H00J), N00B(H00K,H00L), C00G(H00Q,H00R), C00I(H00T,H00U), C00K(H00V,H00W),
 C00M(H00X,H00Y), C00O(H00,H), C00Q(H1,HA), C00S(H2,HB), C00X(H3,HC), C0AA(H0AA,
 H0AB), C00Z(H4,HD), C1AA(H1AA,H1AB), C00V(H5,HE)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.63070(9) 0.28712(8) 0.53618(3) 0.01890(19) Uani 1 1 d . . . . .
Cl03 Cl 0.62901(19) 0.02590(17) 0.38867(8) 0.0550(6) Uani 1 1 d D . . A 1
N005 N 0.5162(5) 0.3090(4) 0.49471(14) 0.0196(10) Uani 1 1 d . . . . .
H00A H 0.527752 0.388144 0.496340 0.024 Uiso 1 1 calc R U . . .
H00B H 0.535985 0.296975 0.469335 0.024 Uiso 1 1 calc DR U . . .
N006 N 0.7252(5) 0.2349(5) 0.57705(15) 0.0217(10) Uani 1 1 d . . . . .
H00C H 0.809666 0.288778 0.575259 0.026 Uiso 1 1 calc R U . . .
H00D H 0.700225 0.238570 0.602540 0.026 Uiso 1 1 calc R U . . .
N007 N 0.4621(5) 0.1868(5) 0.56731(16) 0.0232(10) Uani 1 1 d . . . . .
H00E H 0.434380 0.102791 0.565974 0.028 Uiso 1 1 calc R U . . .
H00F H 0.473333 0.210201 0.593628 0.028 Uiso 1 1 calc R U . . .
N008 N 0.6139(5) 0.1325(5) 0.50489(16) 0.0219(10) Uani 1 1 d . . . . .
H00G H 0.533285 0.067382 0.506407 0.026 Uiso 1 1 calc R U . . .
H00H H 0.633342 0.152716 0.478523 0.026 Uiso 1 1 calc R U . . .
N00A N 0.7932(5) 0.4125(5) 0.50615(18) 0.0270(12) Uani 1 1 d . . . . .
H00I H 0.857612 0.399936 0.513464 0.032 Uiso 1 1 calc R U . . .
H00J H 0.781494 0.400205 0.479145 0.032 Uiso 1 1 calc R U . . .
N00B N 0.6713(5) 0.4470(5) 0.56896(19) 0.0304(13) Uani 1 1 d . . . . .
H00K H 0.618314 0.475392 0.561644 0.036 Uiso 1 1 calc R U . . .
H00L H 0.660568 0.428504 0.595670 0.036 Uiso 1 1 calc R U . . .
C00C C 0.8245(6) 0.5432(6) 0.5165(2) 0.0309(14) Uani 1 1 d . . . . .
H00M H 0.763254 0.561113 0.502340 0.037 Uiso 1 1 calc R U . . .
C00D C 0.7015(6) 0.0945(5) 0.52283(18) 0.0217(12) Uani 1 1 d . . . . .
H00N H 0.788851 0.156637 0.513912 0.026 Uiso 1 1 calc R U . . .
C00E C 0.3815(6) 0.2134(6) 0.5040(2) 0.0294(14) Uani 1 1 d . . . . .
H00O H 0.366348 0.128433 0.495871 0.035 Uiso 1 1 calc R U . . .
C00F C 0.3680(6) 0.2144(7) 0.5486(2) 0.0310(15) Uani 1 1 d . . . . .
H00P H 0.388377 0.300907 0.556904 0.037 Uiso 1 1 calc R U . . .
C00G C 0.7838(6) 0.0686(6) 0.58923(19) 0.0240(12) Uani 1 1 d . . . . .
H00Q H 0.772036 0.069102 0.618663 0.029 Uiso 1 1 calc R U . . .
H00R H 0.872396 0.131232 0.582920 0.029 Uiso 1 1 calc R U . . .
C00H C 0.6960(5) 0.1043(5) 0.56774(18) 0.0197(12) Uani 1 1 d . . . . .
H00S H 0.607876 0.044878 0.576677 0.024 Uiso 1 1 calc R U . . .
C00I C 0.7620(7) -0.0708(7) 0.5307(2) 0.0384(17) Uani 1 1 d . . . . .
H00T H 0.739104 -0.157691 0.523013 0.046 Uiso 1 1 calc R U . . .
H00U H 0.849391 -0.013608 0.521581 0.046 Uiso 1 1 calc R U . . .
C00K C 0.8333(7) 0.6755(7) 0.5765(3) 0.0448(19) Uani 1 1 d . . . . .
H00V H 0.771251 0.697015 0.565562 0.054 Uiso 1 1 calc R U . . .
H00W H 0.827693 0.674137 0.606173 0.054 Uiso 1 1 calc R U . . .
C00M C 0.9564(6) 0.6414(6) 0.5035(3) 0.0414(18) Uani 1 1 d . . . . .
H00X H 0.962944 0.642364 0.473806 0.050 Uiso 1 1 calc R U . . .
H00Y H 1.018822 0.621263 0.514863 0.050 Uiso 1 1 calc R U . . .
C00N C 0.8041(6) 0.5455(6) 0.5609(2) 0.0329(15) Uani 1 1 d . . . . .
H00Z H 0.860602 0.521157 0.575096 0.039 Uiso 1 1 calc R U . . .
C00O C 0.9832(7) 0.7730(7) 0.5190(3) 0.056(2) Uani 1 1 d . . . . .
H00 H 1.070630 0.837323 0.511935 0.067 Uiso 1 1 calc R U . . .
H H 0.925677 0.795916 0.505279 0.067 Uiso 1 1 calc R U . . .
C00Q C 0.6732(7) -0.0351(6) 0.5094(2) 0.0307(14) Uani 1 1 d . . . . .
H1 H 0.684422 -0.035451 0.479903 0.029(18) Uiso 1 1 calc R . . . .
HA H 0.584753 -0.097827 0.515835 0.034 Uiso 1 1 calc R U . . .
C00S C 0.7559(7) -0.0628(6) 0.5759(2) 0.0351(15) Uani 1 1 d . . . . .
H2 H 0.817840 -0.081801 0.588342 0.04(2) Uiso 1 1 calc R . . . .
HB H 0.670950 -0.126564 0.585370 0.044 Uiso 1 1 calc R U . . .
C00X C 0.9659(8) 0.7738(7) 0.5631(3) 0.054(2) Uani 1 1 d . . . . .
H3 H 0.982845 0.858369 0.571476 0.065 Uiso 1 1 calc R U . . .
HC H 1.027860 0.757148 0.576829 0.065 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4374(3) 0.3372(3) 0.35728(13) 0.0479(13) Uani 0.684(9) 1 d . . P B 1
Cl1A Cl 0.4680(5) 0.3529(5) 0.3877(2) 0.035(2) Uani 0.316(9) 1 d . . P B 2
O1 O 0.4244(8) 0.3338(8) 0.6292(3) 0.049(2) Uiso 0.687(10) 1 d G . P C 1
H1A H 0.425979 0.334417 0.655408 0.074 Uiso 0.687(10) 1 d G U P C 1
H1B H 0.461024 0.412926 0.622612 0.074 Uiso 0.687(10) 1 d G U P C 1
C0AA C 0.1519(8) 0.1417(12) 0.4960(4) 0.090(4) Uani 1 1 d . . . . .
H0AA H 0.090869 0.160159 0.482552 0.108 Uiso 1 1 calc R U . . .
H0AB H 0.132115 0.055946 0.487920 0.108 Uiso 1 1 calc R U . . .
C00Z C 0.1389(8) 0.1459(11) 0.5402(4) 0.078(4) Uani 1 1 d . . . . .
H4 H 0.052373 0.081879 0.548177 0.094 Uiso 1 1 calc R U . . .
HD H 0.152227 0.229691 0.547931 0.094 Uiso 1 1 calc R U . . .
C1AA C 0.2341(7) 0.1211(9) 0.5626(3) 0.049(2) Uani 1 1 d . . . . .
H1AA H 0.227087 0.130439 0.591926 0.059 Uiso 1 1 calc R U . . .
H1AB H 0.215220 0.033904 0.557356 0.059 Uiso 1 1 calc R U . . .
C00V C 0.2869(6) 0.2382(8) 0.4821(3) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.294474 0.230765 0.452704 0.059 Uiso 1 1 calc R U . . .
HE H 0.304552 0.324706 0.487947 0.059 Uiso 1 1 calc R U . . .
O0AA O 0.5274(9) 0.1936(12) 0.4185(3) 0.116(4) Uani 1 1 d DG . . . .
H0AC H 0.453909 0.184468 0.413071 0.174 Uiso 1 1 d G U . . .
H0AD H 0.512389 0.117510 0.423353 0.174 Uiso 1 1 d G U . . .
O1AA O 0.6675(8) 0.3282(8) 0.6513(3) 0.039(2) Uiso 0.687(10) 1 d G . P C 1
H1AC H 0.663545 0.256618 0.656426 0.058 Uiso 0.687(10) 1 d G U P C 1
H1AD H 0.590373 0.312378 0.653900 0.058 Uiso 0.687(10) 1 d G U P C 1
Cl Cl 0.95252(16) 0.52725(18) 0.34745(7) 0.0445(5) Uani 1 1 d D . . . .
O1A O 0.5022(16) 0.2430(15) 0.6543(5) 0.036(4) Uiso 0.313(10) 1 d G . P C 2
H1AE H 0.438471 0.238988 0.667212 0.053 Uiso 0.313(10) 1 d G U P C 2
H1AF H 0.529388 0.204856 0.669932 0.053 Uiso 0.313(10) 1 d G U P C 2
O1AB O 0.7418(17) 0.4167(18) 0.6416(6) 0.042(5) Uiso 0.313(10) 1 d G . P C 2
H1AG H 0.694163 0.337852 0.647997 0.064 Uiso 0.313(10) 1 d G U P C 2
H1AH H 0.705006 0.454460 0.652328 0.064 Uiso 0.313(10) 1 d G U P C 2
O00L O 0.7660(11) 0.4313(9) 0.4193(3) 0.108(4) Uani 1 1 d G . . D 2
H6 H 0.823267 0.464283 0.400615 0.162 Uiso 1 1 d DG U . D 2
HF H 0.695473 0.389374 0.406184 0.162 Uiso 1 1 d G U . D 2
O00U O 0.8330(8) 0.2600(12) 0.4366(3) 0.135(5) Uani 1 1 d G . . E 1
H7 H 0.840926 0.329307 0.426626 0.203 Uiso 1 1 d G U . E 1
HG H 0.749974 0.206330 0.434724 0.203 Uiso 1 1 d DG U . E 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.079(5) . ?
Cr01 N006 2.083(5) . ?
Cr01 N007 2.078(5) . ?
Cr01 N008 2.081(5) . ?
Cr01 N00A 2.065(5) . ?
Cr01 N00B 2.074(5) . ?
N005 H00A 0.9100 . ?
N005 H00B 0.9100 . ?
N005 C00E 1.504(8) . ?
N006 H00C 0.9100 . ?
N006 H00D 0.9100 . ?
N006 C00H 1.489(7) . ?
N007 H00E 0.9100 . ?
N007 H00F 0.9100 . ?
N007 C00F 1.491(8) . ?
N008 H00G 0.9100 . ?
N008 H00H 0.9100 . ?
N008 C00D 1.491(7) . ?
N00A H00I 0.9100 . ?
N00A H00J 0.9100 . ?
N00A C00C 1.490(8) . ?
N00B H00K 0.9100 . ?
N00B H00L 0.9100 . ?
N00B C00N 1.489(9) . ?
C00C H00M 1.0000 . ?
C00C C00M 1.519(10) . ?
C00C C00N 1.499(10) . ?
C00D H00N 1.0000 . ?
C00D C00H 1.503(9) . ?
C00D C00Q 1.515(8) . ?
C00E H00O 1.0000 . ?
C00E C00F 1.491(10) . ?
C00E C00V 1.524(9) . ?
C00F H00P 1.0000 . ?
C00F C1AA 1.531(10) . ?
C00G H00Q 0.9900 . ?
C00G H00R 0.9900 . ?
C00G C00H 1.526(8) . ?
C00G C00S 1.535(9) . ?
C00H H00S 1.0000 . ?
C00I H00T 0.9900 . ?
C00I H00U 0.9900 . ?
C00I C00Q 1.533(9) . ?
C00I C00S 1.512(11) . ?
C00K H00V 0.9900 . ?
C00K H00W 0.9900 . ?
C00K C00N 1.539(9) . ?
C00K C00X 1.528(12) . ?
C00M H00X 0.9900 . ?
C00M H00Y 0.9900 . ?
C00M C00O 1.564(11) . ?
C00N H00Z 1.0000 . ?
C00O H00 0.9900 . ?
C00O H 0.9900 . ?
C00O C00X 1.486(14) . ?
C00Q H1 0.9900 . ?
C00Q HA 0.9900 . ?
C00S H2 0.9900 . ?
C00S HB 0.9900 . ?
C00X H3 0.9900 . ?
C00X HC 0.9900 . ?
O1 H1A 0.8704 . ?
O1 H1B 0.8691 . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA C00Z 1.482(17) . ?
C0AA C00V 1.547(11) . ?
C00Z H4 0.9900 . ?
C00Z HD 0.9900 . ?
C00Z C1AA 1.539(10) . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C00V H5 0.9900 . ?
C00V HE 0.9900 . ?
O0AA H0AC 0.8701 . ?
O0AA H0AD 0.8703 . ?
O1AA H1AC 0.8709 . ?
O1AA H1AD 0.8698 . ?
O1A H1AE 0.8712 . ?
O1A H1AF 0.8705 . ?
O1AB H1AG 0.8698 . ?
O1AB H1AH 0.8690 . ?
O00L H6 0.8697 . ?
O00L HF 0.8699 . ?
O00U H7 0.8703 . ?
O00U HG 0.8962 . ?

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
N005 Cr01 N006 170.96(19) . . ?
N005 Cr01 N008 91.15(19) . . ?
N007 Cr01 N005 82.57(19) . . ?
N007 Cr01 N006 92.0(2) . . ?
N007 Cr01 N008 95.4(2) . . ?
N008 Cr01 N006 82.14(19) . . ?
N00A Cr01 N005 92.6(2) . . ?
N00A Cr01 N006 93.8(2) . . ?
N00A Cr01 N007 170.2(2) . . ?
N00A Cr01 N008 93.2(2) . . ?
N00A Cr01 N00B 82.2(2) . . ?
N00B Cr01 N005 94.9(2) . . ?
N00B Cr01 N006 92.3(2) . . ?
N00B Cr01 N007 89.7(2) . . ?
N00B Cr01 N008 172.5(2) . . ?
Cr01 N005 H00A 110.1 . . ?
Cr01 N005 H00B 110.1 . . ?
H00A N005 H00B 108.4 . . ?
C00E N005 Cr01 108.2(4) . . ?
C00E N005 H00A 110.1 . . ?
C00E N005 H00B 110.1 . . ?
Cr01 N006 H00C 109.9 . . ?
Cr01 N006 H00D 109.9 . . ?
H00C N006 H00D 108.3 . . ?
C00H N006 Cr01 108.9(4) . . ?
C00H N006 H00C 109.9 . . ?
C00H N006 H00D 109.9 . . ?
Cr01 N007 H00E 110.1 . . ?
Cr01 N007 H00F 110.1 . . ?
H00E N007 H00F 108.4 . . ?
C00F N007 Cr01 108.1(4) . . ?
C00F N007 H00E 110.1 . . ?
C00F N007 H00F 110.1 . . ?
Cr01 N008 H00G 109.9 . . ?
Cr01 N008 H00H 109.9 . . ?
H00G N008 H00H 108.3 . . ?
C00D N008 Cr01 109.0(4) . . ?
C00D N008 H00G 109.9 . . ?
C00D N008 H00H 109.9 . . ?
Cr01 N00A H00I 109.9 . . ?
Cr01 N00A H00J 109.9 . . ?
H00I N00A H00J 108.3 . . ?
C00C N00A Cr01 108.8(4) . . ?
C00C N00A H00I 109.9 . . ?
C00C N00A H00J 109.9 . . ?
Cr01 N00B H00K 110.0 . . ?
Cr01 N00B H00L 110.0 . . ?
H00K N00B H00L 108.3 . . ?
C00N N00B Cr01 108.7(4) . . ?
C00N N00B H00K 110.0 . . ?
C00N N00B H00L 110.0 . . ?
N00A C00C H00M 108.0 . . ?
N00A C00C C00M 112.8(6) . . ?
N00A C00C C00N 107.0(5) . . ?
C00M C00C H00M 108.0 . . ?
C00N C00C H00M 108.0 . . ?
C00N C00C C00M 112.8(6) . . ?
N008 C00D H00N 107.9 . . ?
N008 C00D C00H 107.8(5) . . ?
N008 C00D C00Q 112.7(5) . . ?
C00H C00D H00N 107.9 . . ?
C00H C00D C00Q 112.4(5) . . ?
C00Q C00D H00N 107.9 . . ?
N005 C00E H00O 108.3 . . ?
N005 C00E C00V 113.2(5) . . ?
C00F C00E N005 106.4(5) . . ?
C00F C00E H00O 108.3 . . ?
C00F C00E C00V 112.1(6) . . ?
C00V C00E H00O 108.3 . . ?
N007 C00F C00E 108.2(5) . . ?
N007 C00F H00P 108.3 . . ?
N007 C00F C1AA 111.4(5) . . ?
C00E C00F H00P 108.3 . . ?
C00E C00F C1AA 112.3(7) . . ?
C1AA C00F H00P 108.3 . . ?
H00Q C00G H00R 108.1 . . ?
C00H C00G H00Q 109.6 . . ?
C00H C00G H00R 109.6 . . ?
C00H C00G C00S 110.3(5) . . ?
C00S C00G H00Q 109.6 . . ?
C00S C00G H00R 109.6 . . ?
N006 C00H C00D 107.2(5) . . ?
N006 C00H C00G 112.7(5) . . ?
N006 C00H H00S 108.2 . . ?
C00D C00H C00G 112.1(5) . . ?
C00D C00H H00S 108.2 . . ?
C00G C00H H00S 108.2 . . ?
H00T C00I H00U 107.9 . . ?
C00Q C00I H00T 109.2 . . ?
C00Q C00I H00U 109.2 . . ?
C00S C00I H00T 109.2 . . ?
C00S C00I H00U 109.2 . . ?
C00S C00I C00Q 112.1(6) . . ?
H00V C00K H00W 108.3 . . ?
C00N C00K H00V 109.9 . . ?
C00N C00K H00W 109.9 . . ?
C00X C00K H00V 109.9 . . ?
C00X C00K H00W 109.9 . . ?
C00X C00K C00N 108.9(6) . . ?
C00C C00M H00X 110.0 . . ?
C00C C00M H00Y 110.0 . . ?
C00C C00M C00O 108.4(7) . . ?
H00X C00M H00Y 108.4 . . ?
C00O C00M H00X 110.0 . . ?
C00O C00M H00Y 110.0 . . ?
N00B C00N C00C 106.7(5) . . ?
N00B C00N C00K 111.9(6) . . ?
N00B C00N H00Z 108.2 . . ?
C00C C00N C00K 113.4(6) . . ?
C00C C00N H00Z 108.2 . . ?
C00K C00N H00Z 108.2 . . ?
C00M C00O H00 109.2 . . ?
C00M C00O H 109.2 . . ?
H00 C00O H 107.9 . . ?
C00X C00O C00M 112.0(7) . . ?
C00X C00O H00 109.2 . . ?
C00X C00O H 109.2 . . ?
C00D C00Q C00I 109.9(5) . . ?
C00D C00Q H1 109.7 . . ?
C00D C00Q HA 109.7 . . ?
C00I C00Q H1 109.7 . . ?
C00I C00Q HA 109.7 . . ?
H1 C00Q HA 108.2 . . ?
C00G C00S H2 109.4 . . ?
C00G C00S HB 109.4 . . ?
C00I C00S C00G 111.3(6) . . ?
C00I C00S H2 109.4 . . ?
C00I C00S HB 109.4 . . ?
H2 C00S HB 108.0 . . ?
C00K C00X H3 109.1 . . ?
C00K C00X HC 109.1 . . ?
C00O C00X C00K 112.4(7) . . ?
C00O C00X H3 109.1 . . ?
C00O C00X HC 109.1 . . ?
H3 C00X HC 107.9 . . ?
H1A O1 H1B 104.3 . . ?
H0AA C0AA H0AB 108.0 . . ?
C00Z C0AA H0AA 109.4 . . ?
C00Z C0AA H0AB 109.4 . . ?
C00Z C0AA C00V 111.2(9) . . ?
C00V C0AA H0AA 109.4 . . ?
C00V C0AA H0AB 109.4 . . ?
C0AA C00Z H4 109.3 . . ?
C0AA C00Z HD 109.3 . . ?
C0AA C00Z C1AA 111.6(8) . . ?
H4 C00Z HD 108.0 . . ?
C1AA C00Z H4 109.3 . . ?
C1AA C00Z HD 109.3 . . ?
C00F C1AA C00Z 109.9(6) . . ?
C00F C1AA H1AA 109.7 . . ?
C00F C1AA H1AB 109.7 . . ?
C00Z C1AA H1AA 109.7 . . ?
C00Z C1AA H1AB 109.7 . . ?
H1AA C1AA H1AB 108.2 . . ?
C00E C00V C0AA 109.5(6) . . ?
C00E C00V H5 109.8 . . ?
C00E C00V HE 109.8 . . ?
C0AA C00V H5 109.8 . . ?
C0AA C00V HE 109.8 . . ?
H5 C00V HE 108.2 . . ?
H0AC O0AA H0AD 104.5 . . ?
H1AC O1AA H1AD 104.4 . . ?
H1AE O1A H1AF 104.3 . . ?
H1AG O1AB H1AH 104.6 . . ?
H6 O00L HF 104.6 . . ?
H7 O00U HG 102.9 . . ?

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 C00E C00F 43.5(5) . . . . ?
Cr01 N005 C00E C00V 167.0(6) . . . . ?
Cr01 N006 C00H C00D 42.5(5) . . . . ?
Cr01 N006 C00H C00G 166.4(4) . . . . ?
Cr01 N007 C00F C00E 42.2(6) . . . . ?
Cr01 N007 C00F C1AA 166.1(6) . . . . ?
Cr01 N008 C00D C00H 40.8(5) . . . . ?
Cr01 N008 C00D C00Q 165.5(4) . . . . ?
Cr01 N00A C00C C00M 167.4(5) . . . . ?
Cr01 N00A C00C C00N 42.8(5) . . . . ?
Cr01 N00B C00N C00C 43.0(5) . . . . ?
Cr01 N00B C00N C00K 167.6(5) . . . . ?
N005 C00E C00F N007 -56.9(6) . . . . ?
N005 C00E C00F C1AA 179.7(5) . . . . ?
N005 C00E C00V C0AA -175.7(9) . . . . ?
N007 C00F C1AA C00Z -175.5(8) . . . . ?
N008 C00D C00H N006 -55.1(6) . . . . ?
N008 C00D C00H C00G -179.4(5) . . . . ?
N008 C00D C00Q C00I -177.0(6) . . . . ?
N00A C00C C00M C00O -175.3(6) . . . . ?
N00A C00C C00N N00B -56.6(6) . . . . ?
N00A C00C C00N C00K 179.7(5) . . . . ?
C00C C00M C00O C00X 55.8(8) . . . . ?
C00E C00F C1AA C00Z -54.0(10) . . . . ?
C00F C00E C00V C0AA -55.4(11) . . . . ?
C00H C00D C00Q C00I -54.9(7) . . . . ?
C00H C00G C00S C00I 54.5(7) . . . . ?
C00M C00C C00N N00B 178.8(5) . . . . ?
C00M C00C C00N C00K 55.1(7) . . . . ?
C00M C00O C00X C00K -58.1(8) . . . . ?
C00N C00C C00M C00O -53.9(8) . . . . ?
C00N C00K C00X C00O 54.9(8) . . . . ?
C00Q C00D C00H N006 -180.0(5) . . . . ?
C00Q C00D C00H C00G 55.7(7) . . . . ?
C00Q C00I C00S C00G -55.9(8) . . . . ?
C00S C00G C00H N006 -175.6(5) . . . . ?
C00S C00G C00H C00D -54.4(7) . . . . ?
C00S C00I C00Q C00D 55.2(8) . . . . ?
C00X C00K C00N N00B -173.9(6) . . . . ?
C00X C00K C00N C00C -53.1(8) . . . . ?
C0AA C00Z C1AA C00F 55.4(12) . . . . ?
C00Z C0AA C00V C00E 56.7(12) . . . . ?
C00V C00E C00F N007 178.8(6) . . . . ?
C00V C00E C00F C1AA 55.5(8) . . . . ?
C00V C0AA C00Z C1AA -57.6(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jz61_0m_022520_2_a
_database_code_depnum_ccdc_archive 'CCDC 2041469'
loop_
_audit_author_name
_audit_author_address
'Anthony J. Campanella'
;Colorado State University
United States of America
;
_audit_update_record             
;
2021-03-21 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_audit_creation_date             2021-03-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
Tris((1S,2S)-(+)-1,2-diaminocyclohexane)Chromium(III)ChloridePentahydrate
_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_absolute_configuration unk
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_H-M_alt        'P 61'
_space_group_name_Hall           'P 61'
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'

_cell_length_a                   12.2492(5)
_cell_length_b                   12.2492(5)
_cell_length_c                   33.5991(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4365.9(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.132
_cell_measurement_theta_min      2.647
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Octahedron
_exptl_crystal_F_000             1902.0
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_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_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_coef       .
_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_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.097
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jz88_0ma_b
_database_code_depnum_ccdc_archive 'CCDC 2041470'
loop_
_audit_author_name
_audit_author_address
'Anthony J. Campanella'
;Colorado State University
United States of America
;
_audit_update_record             
;
2021-03-21 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_audit_creation_date             2021-03-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Tris(1,3-propanediamine)Chromium(III)Chloride
_chemical_formula_moiety         'C9 H30 Cr N6, 3(Cl), 2(H2 O), 0.5(C2 H6 O)'
_chemical_formula_sum            'C9 H30 Cl3 Cr N6 O0.12'
_chemical_formula_weight         382.74
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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'

_cell_length_a                   28.4948(19)
_cell_length_b                   12.0595(7)
_cell_length_c                   14.7903(8)
_cell_angle_alpha                90
_cell_angle_beta                 121.059(3)
_cell_angle_gamma                90
_cell_volume                     4353.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9712
_cell_measurement_temperature    154.01
_cell_measurement_theta_max      30.13
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.806
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0735 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.8304.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Octahedron
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.103
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            69980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.129
_diffrn_reflns_theta_min         1.607
_diffrn_ambient_temperature      154.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.839
_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_source                   ?
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.741
_reflns_number_gt                10038
_reflns_number_total             12060
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.530
_refine_diff_density_min         -1.773
_refine_diff_density_rms         0.217
_refine_ls_abs_structure_details 
;
 Flack x determined using 4295 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         12060
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0667
_refine_ls_restrained_S_all      1.077
_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)+(0.0853P)²+42.3121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.2117
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.52(6)
 0.48(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
3. Restrained distances
 C7AC-C2
 1.54 with sigma of 0.02
 O1A-C2
 1.45 with sigma of 0.01
 C2A-C7AD
 1.55 with sigma of 0.02
 O1B-C2A \\sim O1A-C2
 with sigma of 0.01
 C7AC-C2 \\sim C7AD-C2A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C7AC \\sim C2 \\sim O1A: within 1.7A with sigma of 0.03 and sigma for terminal
atoms of 0.07 within 1.7A
O1A \\sim C2 \\sim C7AC: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
5. Others
 Sof(Cl)=1-FVAR(1)
 Sof(Cl08)=FVAR(1)
 Sof(N0AA)=Sof(H0AA)=Sof(H0AB)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(C0AA)=Sof(H0AC)=
 Sof(H0AD)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(N1AA)=Sof(H1AC)=Sof(H1AD)=1-FVAR(2)
 Sof(N00E)=Sof(H00E)=Sof(H00F)=Sof(N00H)=Sof(H00G)=Sof(H00H)=Sof(C00W)=
 Sof(H00M)=Sof(H00N)=Sof(C00X)=Sof(H00O)=Sof(H00P)=Sof(C019)=Sof(H01C)=
 Sof(H01D)=FVAR(2)
 Sof(N00V)=Sof(H00Q)=Sof(H00R)=Sof(C5AA)=Sof(H5AA)=Sof(H5AB)=Sof(C00C)=
 Sof(H00S)=Sof(H00T)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(N2AA)=Sof(H2AC)=
 Sof(H2AD)=1-FVAR(3)
 Sof(C00B)=Sof(H00A)=Sof(H00B)=Sof(N00D)=Sof(H00C)=Sof(H00D)=Sof(N00U)=
 Sof(H00I)=Sof(H00J)=Sof(C00V)=Sof(H00K)=Sof(H00L)=Sof(C010)=Sof(H01A)=
 Sof(H01B)=FVAR(3)
 Sof(H00W)=Sof(H00X)=Sof(C00U)=Sof(H8)=Sof(HO)=Sof(C6AB)=Sof(H6AC)=Sof(H6AD)=
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(N1)=Sof(H1C)=Sof(H1D)=1-FVAR(4)
 Sof(H00U)=Sof(H00V)=Sof(N00J)=Sof(H00)=Sof(HB)=Sof(C00T)=Sof(H6)=Sof(HM)=
 Sof(C012)=Sof(H01E)=Sof(H01F)=Sof(C6AA)=Sof(H6AA)=Sof(H6AB)=FVAR(4)
 Sof(HD)=Sof(HE)=Sof(C00N)=Sof(H9)=Sof(HP)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(N00R)=Sof(H10)=Sof(HQ)=1-FVAR(5)
 Sof(H1)=Sof(HC)=Sof(C00M)=Sof(H3)=Sof(HG)=Sof(N00Q)=Sof(H4)=Sof(HK)=Sof(C014)=
 Sof(H01G)=Sof(H01H)=Sof(C016)=Sof(H01I)=Sof(H01J)=FVAR(5)
 Sof(O1B)=Sof(H1BA)=Sof(C2A)=Sof(H2AF)=Sof(H2AE)=Sof(C7AD)=Sof(H7AD)=Sof(H7AE)=
 Sof(H7AF)=1-FVAR(6)
 Sof(O1A)=Sof(H1AE)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C7AC)=Sof(H7AA)=Sof(H7AB)=
 Sof(H7AC)=FVAR(6)
 Fixed Sof: O00O(0.5) H12(0.5) HI(0.5) O00P(0.5) H13(0.5) HJ(0.5)
6.a Free rotating group:
 O00N(H11,HH), O00O(H12,HI), O00P(H13,HJ), O0AA(H0AE,H0AF), O00B(H14,HR)
6.b Secondary CH2 refined with riding coordinates:
 N009(H00U,H00V), N009(H00W,H00X), C00B(H00A,H00B), N00C(H00Y,H), N00D(H00C,
 H00D), N00E(H00E,H00F), N00H(H00G,H00H), N00I(H00Z,HA), N00J(H00,HB), N00K(H1,
 HC), N00K(HD,HE), C00L(H2,HF), C00M(H3,HG), N00Q(H4,HK), C00R(H5,HL), C00T(H6,
 HM), N00U(H00I,H00J), C00V(H00K,H00L), C00W(H00M,H00N), C00X(H00O,H00P),
 C00Z(H7,HN), C010(H01A,H01B), C012(H01E,H01F), C014(H01G,H01H), C016(H01I,
 H01J), C019(H01C,H01D), C6AA(H6AA,H6AB), N0AA(H0AA,H0AB), C0(H0A,H0B),
 C0AA(H0AC,H0AD), C1AA(H1AA,H1AB), N1AA(H1AC,H1AD), N00V(H00Q,H00R), C5AA(H5AA,
 H5AB), C00C(H00S,H00T), C2AA(H2AA,H2AB), N2AA(H2AC,H2AD), N3AA(H3AA,H3AB),
 C3(H3A,H3B), C3AA(H3AC,H3AD), C4AA(H4AA,H4AB), N4AA(H4AC,H4AD), C2(H2A,H2B),
 C00U(H8,HO), C6AB(H6AC,H6AD), C1(H1A,H1B), N1(H1C,H1D), C00N(H9,HP), C4(H4A,
 H4B), C5(H5A,H5B), N00R(H10,HQ), C2A(H2AF,H2AE)
6.c Idealised Me refined as rotating group:
 C7AC(H7AA,H7AB,H7AC), C7AD(H7AD,H7AE,H7AF)
6.d Idealised tetrahedral OH refined as rotating group:
 O1A(H1AE), O1B(H1BA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.66418(4) 0.46208(9) 0.54140(8) 0.0137(2) Uani 1 1 d . . . . .
Cr02 Cr 0.44647(6) 1.03806(16) 0.57780(10) 0.0338(4) Uani 1 1 d . . . . .
Cl03 Cl 0.55221(10) 0.1204(2) 0.44670(19) 0.0301(5) Uani 1 1 d . . . . .
Cl04 Cl 0.65622(11) 0.6821(2) 0.77818(17) 0.0313(5) Uani 1 1 d . . . . .
Cl05 Cl 0.34280(10) 0.9625(3) 0.72425(19) 0.0407(7) Uani 1 1 d . . . . .
Cl06 Cl 0.26772(8) 1.03810(19) 0.39520(16) 0.0245(4) Uani 1 1 d . . . . .
Cl07 Cl 0.55890(10) 0.38177(19) 0.67252(18) 0.0287(5) Uani 1 1 d . . . . .
Cl08 Cl 0.4588(2) 1.1598(4) 0.8428(4) 0.0350(13) Uiso 0.580(11) 1 d . . P A 1
N009 N 0.6620(3) 0.5620(5) 0.4231(6) 0.0164(12) Uani 1 1 d . . . . .
H00U H 0.683693 0.529961 0.402117 0.020 Uiso 0.51(6) 1 calc R U P B 1
H00V H 0.627093 0.561227 0.366705 0.020 Uiso 0.51(6) 1 calc R U P B 1
H00W H 0.689365 0.538616 0.413276 0.020 Uiso 0.49(6) 1 calc R U P B 2
H00X H 0.629851 0.547469 0.362289 0.020 Uiso 0.49(6) 1 calc R U P B 2
C00B C 0.3761(14) 0.771(3) 0.565(2) 0.025(6) Uiso 0.34(4) 1 d . . P C 1
H00A H 0.367424 0.691061 0.563904 0.030 Uiso 0.34(4) 1 calc R U P C 1
H00B H 0.348253 0.813915 0.571196 0.030 Uiso 0.34(4) 1 calc R U P C 1
N00C N 0.7253(3) 0.3692(6) 0.5375(6) 0.0201(15) Uani 1 1 d . . . . .
H00Y H 0.719947 0.376512 0.471606 0.024 Uiso 1 1 calc R U . . .
H H 0.757930 0.401879 0.582901 0.024 Uiso 1 1 calc R U . . .
N00D N 0.3806(11) 0.918(2) 0.4503(18) 0.016(5) Uiso 0.34(4) 1 d . . P C 1
H00C H 0.347621 0.950209 0.428315 0.019 Uiso 0.34(4) 1 calc R U P C 1
H00D H 0.385675 0.920625 0.394345 0.019 Uiso 0.34(4) 1 calc R U P C 1
N00E N 0.5068(7) 1.1232(15) 0.6857(13) 0.018(3) Uiso 0.43(2) 1 d . . P C 1
H00E H 0.514188 1.176722 0.651447 0.022 Uiso 0.43(2) 1 calc R U P C 1
H00F H 0.493719 1.158736 0.722487 0.022 Uiso 0.43(2) 1 calc R U P C 1
N00H N 0.5020(7) 0.9291(16) 0.5555(15) 0.023(4) Uiso 0.43(2) 1 d . . P C 1
H00G H 0.483898 0.865051 0.524602 0.028 Uiso 0.43(2) 1 calc R U P C 1
H00H H 0.509974 0.962819 0.510003 0.028 Uiso 0.43(2) 1 calc R U P C 1
N00I N 0.6712(3) 0.3637(6) 0.6631(6) 0.0222(15) Uani 1 1 d . . . . .
H00Z H 0.696363 0.396598 0.724670 0.027 Uiso 1 1 calc R U . . .
HA H 0.638473 0.367306 0.660022 0.027 Uiso 1 1 calc R U . . .
N00J N 0.7271(9) 0.5613(15) 0.6636(13) 0.011(4) Uiso 0.51(6) 1 d . . P B 1
H00 H 0.722352 0.557264 0.719865 0.014 Uiso 0.51(6) 1 calc R U P B 1
HB H 0.759475 0.527290 0.683380 0.014 Uiso 0.51(6) 1 calc R U P B 1
N00K N 0.6066(3) 0.3544(6) 0.4276(6) 0.0185(13) Uani 1 1 d . . . . .
H1 H 0.620368 0.328201 0.388300 0.022 Uiso 0.46(7) 1 calc R U P D 1
HC H 0.602580 0.295447 0.461448 0.022 Uiso 0.46(7) 1 calc R U P D 1
HD H 0.624456 0.315821 0.401517 0.022 Uiso 0.54(7) 1 calc R U P D 2
HE H 0.597948 0.304575 0.462976 0.022 Uiso 0.54(7) 1 calc R U P D 2
C00L C 0.7314(5) 0.2479(8) 0.5628(8) 0.030(2) Uani 1 1 d . . . . .
H2 H 0.763991 0.219071 0.563130 0.036 Uiso 1 1 calc R U . . .
HF H 0.698825 0.207796 0.507535 0.036 Uiso 1 1 calc R U . . .
C00M C 0.5486(9) 0.4034(19) 0.3508(19) 0.018(5) Uiso 0.46(7) 1 d . . P B 1
H3 H 0.551883 0.455335 0.302498 0.021 Uiso 0.46(7) 1 calc R U P D 1
HG H 0.524582 0.341868 0.307256 0.021 Uiso 0.46(7) 1 calc R U P D 1
O00N O 0.4470(5) 0.5288(9) 0.5857(8) 0.061(2) Uiso 1 1 d G . . . .
H11 H 0.448481 0.560589 0.534381 0.091 Uiso 1 1 d G U . . .
HH H 0.420101 0.481615 0.554351 0.091 Uiso 1 1 d G U . . .
O00O O 0.5838(6) 0.8043(11) 0.5095(11) 0.026(3) Uiso 0.5 1 d G . P . .
H12 H 0.595580 0.818769 0.575395 0.039 Uiso 0.5 1 d G U P . .
HI H 0.549007 0.819281 0.476638 0.039 Uiso 0.5 1 d G U P . .
O00P O 0.7049(6) 0.9166(11) 0.7606(10) 0.027(3) Uiso 0.5 1 d G . P . .
H13 H 0.691389 0.859235 0.774750 0.041 Uiso 0.5 1 d G U P . .
HJ H 0.735627 0.929949 0.819134 0.041 Uiso 0.5 1 d G U P . .
N00Q N 0.6046(9) 0.5419(18) 0.554(2) 0.019(4) Uiso 0.46(7) 1 d . . P B 1
H4 H 0.596230 0.499150 0.594764 0.023 Uiso 0.46(7) 1 calc R U P D 1
HK H 0.619023 0.606312 0.589914 0.023 Uiso 0.46(7) 1 calc R U P D 1
C00R C 0.6864(4) 0.2422(7) 0.6721(8) 0.0268(19) Uani 1 1 d . . . . .
H5 H 0.691078 0.211724 0.738341 0.032 Uiso 1 1 calc R U . . .
HL H 0.656438 0.200906 0.612348 0.032 Uiso 1 1 calc R U . . .
C00T C 0.6795(12) 0.6825(18) 0.450(2) 0.024(5) Uiso 0.51(6) 1 d . . P B 1
H6 H 0.681034 0.715899 0.390885 0.028 Uiso 0.51(6) 1 calc R U P B 1
HM H 0.650805 0.722193 0.456309 0.028 Uiso 0.51(6) 1 calc R U P B 1
N00U N 0.4457(9) 0.911(2) 0.6818(19) 0.022(5) Uiso 0.34(4) 1 d . . P C 1
H00I H 0.479906 0.911731 0.740161 0.026 Uiso 0.34(4) 1 calc R U P C 1
H00J H 0.422948 0.937305 0.702986 0.026 Uiso 0.34(4) 1 calc R U P C 1
C00V C 0.3736(13) 0.801(2) 0.465(2) 0.019(6) Uiso 0.34(4) 1 d . . P C 1
H00K H 0.402264 0.758045 0.461491 0.022 Uiso 0.34(4) 1 calc R U P C 1
H00L H 0.337726 0.776226 0.405526 0.022 Uiso 0.34(4) 1 calc R U P C 1
C00W C 0.5538(9) 0.901(2) 0.6529(19) 0.035(5) Uiso 0.43(2) 1 d . . P C 1
H00M H 0.577061 0.856963 0.634517 0.042 Uiso 0.43(2) 1 calc R U P C 1
H00N H 0.545878 0.854871 0.698756 0.042 Uiso 0.43(2) 1 calc R U P C 1
C00X C 0.5851(9) 1.0049(19) 0.7133(17) 0.029(5) Uiso 0.43(2) 1 d . . P C 1
H00O H 0.622600 0.981893 0.767727 0.035 Uiso 0.43(2) 1 calc R U P C 1
H00P H 0.588473 1.053938 0.663300 0.035 Uiso 0.43(2) 1 calc R U P C 1
C00Z C 0.7376(5) 0.2267(8) 0.6714(9) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.750720 0.149850 0.693719 0.039 Uiso 1 1 calc R U . . .
HN H 0.765788 0.277512 0.723826 0.039 Uiso 1 1 calc R U . . .
C010 C 0.4318(12) 0.794(2) 0.659(2) 0.022(6) Uiso 0.34(4) 1 d . . P C 1
H01A H 0.433977 0.759129 0.722187 0.027 Uiso 0.34(4) 1 calc R U P C 1
H01B H 0.459580 0.757677 0.648285 0.027 Uiso 0.34(4) 1 calc R U P C 1
C012 C 0.7343(11) 0.6793(18) 0.6486(18) 0.022(5) Uiso 0.51(6) 1 d . . P B 1
H01E H 0.769753 0.704824 0.708709 0.026 Uiso 0.51(6) 1 calc R U P B 1
H01F H 0.704907 0.722454 0.649359 0.026 Uiso 0.51(6) 1 calc R U P B 1
C014 C 0.5496(11) 0.570(2) 0.450(3) 0.029(6) Uiso 0.46(7) 1 d . . P B 1
H01G H 0.525822 0.615526 0.465881 0.035 Uiso 0.46(7) 1 calc R U P D 1
H01H H 0.557358 0.613672 0.401949 0.035 Uiso 0.46(7) 1 calc R U P D 1
O0AA O 0.5257(5) 0.7145(9) 0.6109(10) 0.062(3) Uiso 1 1 d G . . . .
H0AE H 0.541460 0.769249 0.654825 0.093 Uiso 1 1 d G U . . .
H0AF H 0.491061 0.722505 0.588250 0.093 Uiso 1 1 d G U . . .
C016 C 0.5210(8) 0.4617(17) 0.397(2) 0.018(5) Uiso 0.46(7) 1 d . . P B 1
H01I H 0.519975 0.413212 0.449848 0.021 Uiso 0.46(7) 1 calc R U P D 1
H01J H 0.482762 0.477614 0.340871 0.021 Uiso 0.46(7) 1 calc R U P D 1
C019 C 0.5620(9) 1.0740(19) 0.7678(17) 0.026(4) Uiso 0.43(2) 1 d . . P C 1
H01C H 0.587833 1.134447 0.808654 0.032 Uiso 0.43(2) 1 calc R U P C 1
H01D H 0.557346 1.026840 0.817414 0.032 Uiso 0.43(2) 1 calc R U P C 1
C6AA C 0.7330(11) 0.7026(15) 0.5488(16) 0.017(4) Uiso 0.51(6) 1 d . . P B 1
H6AA H 0.743294 0.781122 0.549487 0.020 Uiso 0.51(6) 1 calc R U P B 1
H6AB H 0.761099 0.656202 0.546879 0.020 Uiso 0.51(6) 1 calc R U P B 1
Cl Cl 0.4446(3) 1.2156(5) 0.8310(5) 0.0349(17) Uiso 0.420(11) 1 d . . P A 2
N0AA N 0.4999(6) 1.1637(13) 0.6921(11) 0.023(3) Uiso 0.57(2) 1 d . . P C 2
H0AA H 0.503678 1.220384 0.655724 0.027 Uiso 0.57(2) 1 calc R U P C 2
H0AB H 0.482571 1.191435 0.724442 0.027 Uiso 0.57(2) 1 calc R U P C 2
C0 C 0.5570(7) 1.1268(14) 0.7776(13) 0.026(4) Uiso 0.57(2) 1 d . . P C 2
H0A H 0.578200 1.192842 0.817532 0.031 Uiso 0.57(2) 1 calc R U P C 2
H0B H 0.553652 1.077423 0.827427 0.031 Uiso 0.57(2) 1 calc R U P C 2
C0AA C 0.5876(7) 1.0687(13) 0.7377(13) 0.028(4) Uiso 0.57(2) 1 d . . P C 2
H0AC H 0.626131 1.061797 0.796030 0.033 Uiso 0.57(2) 1 calc R U P C 2
H0AD H 0.587435 1.115306 0.682385 0.033 Uiso 0.57(2) 1 calc R U P C 2
C1AA C 0.5672(6) 0.9553(12) 0.6923(12) 0.020(3) Uiso 0.57(2) 1 d . . P C 2
H1AA H 0.562539 0.910483 0.743268 0.024 Uiso 0.57(2) 1 calc R U P C 2
H1AB H 0.594667 0.918043 0.680988 0.024 Uiso 0.57(2) 1 calc R U P C 2
N1AA N 0.5122(5) 0.9614(11) 0.5869(12) 0.019(3) Uiso 0.57(2) 1 d . . P C 2
H1AC H 0.501953 0.890547 0.564146 0.022 Uiso 0.57(2) 1 calc R U P C 2
H1AD H 0.518779 0.995217 0.539566 0.022 Uiso 0.57(2) 1 calc R U P C 2
N00V N 0.4493(6) 0.9475(14) 0.6998(12) 0.025(3) Uiso 0.66(4) 1 d . . P C 2
H00Q H 0.482384 0.960275 0.759080 0.030 Uiso 0.66(4) 1 calc R U P C 2
H00R H 0.423225 0.975046 0.711596 0.030 Uiso 0.66(4) 1 calc R U P C 2
C5AA C 0.4417(7) 0.8286(14) 0.6864(13) 0.028(3) Uiso 0.66(4) 1 d . . P C 2
H5AA H 0.442000 0.796670 0.748404 0.033 Uiso 0.66(4) 1 calc R U P C 2
H5AB H 0.472466 0.795582 0.682800 0.033 Uiso 0.66(4) 1 calc R U P C 2
C00C C 0.3860(7) 0.7981(15) 0.5831(14) 0.027(4) Uiso 0.66(4) 1 d . . P C 2
H00S H 0.377502 0.718898 0.585278 0.032 Uiso 0.66(4) 1 calc R U P C 2
H00T H 0.355976 0.843017 0.579440 0.032 Uiso 0.66(4) 1 calc R U P C 2
C2AA C 0.3899(8) 0.8204(13) 0.4835(13) 0.026(3) Uiso 0.66(4) 1 d . . P C 2
H2AA H 0.423375 0.784777 0.492477 0.032 Uiso 0.66(4) 1 calc R U P C 2
H2AB H 0.357880 0.786963 0.420948 0.032 Uiso 0.66(4) 1 calc R U P C 2
N2AA N 0.3916(7) 0.9414(12) 0.4654(11) 0.022(3) Uiso 0.66(4) 1 d . . P C 2
H2AC H 0.358041 0.969396 0.445923 0.026 Uiso 0.66(4) 1 calc R U P C 2
H2AD H 0.395839 0.948855 0.408747 0.026 Uiso 0.66(4) 1 calc R U P C 2
N3AA N 0.4397(4) 1.1385(8) 0.4542(7) 0.0335(19) Uani 1 1 d . . . . .
H3AA H 0.472290 1.134275 0.456910 0.040 Uiso 1 1 calc R U . . .
H3AB H 0.414183 1.106467 0.392419 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4259(5) 1.2546(10) 0.4473(10) 0.040(3) Uani 1 1 d . . . . .
H3A H 0.420191 1.285149 0.380237 0.047 Uiso 1 1 calc R U . . .
H3B H 0.456794 1.295103 0.506058 0.047 Uiso 1 1 calc R U . . .
C3AA C 0.3728(6) 1.2740(11) 0.4523(11) 0.046(3) Uani 1 1 d . . . . .
H3AC H 0.361370 1.352324 0.434264 0.056 Uiso 1 1 calc R U . . .
H3AD H 0.343055 1.227019 0.398135 0.056 Uiso 1 1 calc R U . . .
C4AA C 0.3794(5) 1.2490(11) 0.5565(11) 0.047(3) Uani 1 1 d . . . . .
H4AA H 0.412183 1.288279 0.612052 0.056 Uiso 1 1 calc R U . . .
H4AB H 0.347163 1.277957 0.557602 0.056 Uiso 1 1 calc R U . . .
N4AA N 0.3850(4) 1.1317(9) 0.5811(6) 0.035(2) Uani 1 1 d . . . . .
H4AC H 0.352343 1.099110 0.535511 0.042 Uiso 1 1 calc R U . . .
H4AD H 0.390169 1.124505 0.646884 0.042 Uiso 1 1 calc R U . . .
O1A O 0.3511(10) 0.5146(18) 0.709(2) 0.074(8) Uiso 0.49(3) 1 d D U P E 1
H1AE H 0.360379 0.564963 0.753856 0.111 Uiso 0.49(3) 1 calc R U P E 1
C2 C 0.3644(14) 0.407(2) 0.7606(19) 0.079(10) Uiso 0.49(3) 1 d D U P E 1
H2A H 0.381299 0.357661 0.731773 0.094 Uiso 0.49(3) 1 calc R U P E 1
H2B H 0.331393 0.370752 0.752826 0.094 Uiso 0.49(3) 1 calc R U P E 1
C00U C 0.6669(11) 0.6863(16) 0.4359(18) 0.015(5) Uiso 0.49(6) 1 d . . P B 2
H8 H 0.665690 0.719664 0.373564 0.018 Uiso 0.49(6) 1 calc R U P B 2
HO H 0.635403 0.715448 0.439475 0.018 Uiso 0.49(6) 1 calc R U P B 2
C6AB C 0.7173(11) 0.7177(17) 0.5302(17) 0.020(4) Uiso 0.49(6) 1 d . . P B 2
H6AC H 0.723416 0.797825 0.525997 0.024 Uiso 0.49(6) 1 calc R U P B 2
H6AD H 0.747828 0.677228 0.531392 0.024 Uiso 0.49(6) 1 calc R U P B 2
C1 C 0.7195(10) 0.6966(16) 0.6296(17) 0.017(4) Uiso 0.49(6) 1 d . . P B 2
H1A H 0.689224 0.737906 0.628826 0.020 Uiso 0.49(6) 1 calc R U P B 2
H1B H 0.754304 0.726900 0.687950 0.020 Uiso 0.49(6) 1 calc R U P B 2
N1 N 0.7154(10) 0.5780(17) 0.6529(14) 0.016(4) Uiso 0.49(6) 1 d . . P B 2
H1C H 0.706653 0.578030 0.704037 0.020 Uiso 0.49(6) 1 calc R U P B 2
H1D H 0.749929 0.549864 0.683220 0.020 Uiso 0.49(6) 1 calc R U P B 2
C00N C 0.5549(8) 0.3897(15) 0.3368(15) 0.015(4) Uiso 0.54(7) 1 d . . P B 2
H9 H 0.533966 0.324142 0.295133 0.018 Uiso 0.54(7) 1 calc R U P D 2
HP H 0.561912 0.437994 0.290878 0.018 Uiso 0.54(7) 1 calc R U P D 2
C4 C 0.5219(9) 0.4529(17) 0.375(2) 0.027(5) Uiso 0.54(7) 1 d . . P B 2
H4A H 0.519540 0.407237 0.428020 0.032 Uiso 0.54(7) 1 calc R U P D 2
H4B H 0.484152 0.463772 0.314441 0.032 Uiso 0.54(7) 1 calc R U P D 2
C5 C 0.5465(8) 0.5677(16) 0.424(2) 0.024(5) Uiso 0.54(7) 1 d . . P B 2
H5A H 0.554636 0.609220 0.375935 0.029 Uiso 0.54(7) 1 calc R U P D 2
H5B H 0.519354 0.610726 0.432154 0.029 Uiso 0.54(7) 1 calc R U P D 2
N00R N 0.5969(7) 0.5561(13) 0.5272(18) 0.014(4) Uiso 0.54(7) 1 d . . P B 2
H10 H 0.587463 0.525501 0.571880 0.017 Uiso 0.54(7) 1 calc R U P D 2
HQ H 0.609461 0.625650 0.551463 0.017 Uiso 0.54(7) 1 calc R U P D 2
O00B O 0.6593(5) 0.9630(9) 0.5602(9) 0.064(3) Uiso 1 1 d G . . . .
H14 H 0.665711 0.950161 0.509675 0.096 Uiso 1 1 d G U . . .
HR H 0.690536 0.951458 0.617809 0.096 Uiso 1 1 d G U . . .
C7AC C 0.4039(8) 0.4352(19) 0.8724(16) 0.035(5) Uiso 0.49(3) 1 d D U P E 1
H7AA H 0.423218 0.503852 0.875838 0.053 Uiso 0.49(3) 1 calc R U P E 1
H7AB H 0.430525 0.374867 0.905493 0.053 Uiso 0.49(3) 1 calc R U P E 1
H7AC H 0.384228 0.445564 0.909939 0.053 Uiso 0.49(3) 1 calc R U P E 1
O1B O 0.3627(14) 0.507(3) 0.656(2) 0.109(11) Uiso 0.51(3) 1 d D . P E 2
H1BA H 0.385514 0.558614 0.675853 0.164 Uiso 0.51(3) 1 calc R U P E 2
C2A C 0.359(2) 0.467(6) 0.745(4) 0.16(3) Uiso 0.51(3) 1 d D . P E 2
H2AF H 0.324196 0.423760 0.713942 0.194 Uiso 0.51(3) 1 calc R U P E 2
H2AE H 0.352466 0.534158 0.776433 0.194 Uiso 0.51(3) 1 calc R U P E 2
C7AD C 0.4014(10) 0.399(2) 0.838(2) 0.044(6) Uiso 0.51(3) 1 d D . P E 2
H7AD H 0.437018 0.407493 0.843359 0.067 Uiso 0.51(3) 1 calc R U P E 2
H7AE H 0.390716 0.320498 0.826263 0.067 Uiso 0.51(3) 1 calc R U P E 2
H7AF H 0.404004 0.424505 0.902993 0.067 Uiso 0.51(3) 1 calc R U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N009 2.098(7) . ?
Cr01 N00C 2.096(7) . ?
Cr01 N00I 2.078(7) . ?
Cr01 N00J 2.138(16) . ?
Cr01 N00K 2.089(7) . ?
Cr01 N00Q 2.044(17) . ?
Cr01 N1 2.079(17) . ?
Cr01 N00R 2.143(15) . ?
Cr02 N00D 2.35(3) . ?
Cr02 N00E 1.930(17) . ?
Cr02 N00H 2.207(17) . ?
Cr02 N00U 2.18(2) . ?
Cr02 N0AA 2.195(15) . ?
Cr02 N1AA 2.029(13) . ?
Cr02 N00V 2.074(13) . ?
Cr02 N2AA 1.971(17) . ?
Cr02 N3AA 2.117(8) . ?
Cr02 N4AA 2.105(10) . ?
N009 H00U 0.9100 . ?
N009 H00V 0.9100 . ?
N009 H00W 0.9100 . ?
N009 H00X 0.9100 . ?
N009 C00T 1.52(2) . ?
N009 C00U 1.51(2) . ?
C00B H00A 0.9900 . ?
C00B H00B 0.9900 . ?
C00B C00V 1.49(4) . ?
C00B C010 1.50(4) . ?
N00C H00Y 0.9100 . ?
N00C H 0.9100 . ?
N00C C00L 1.497(11) . ?
N00D H00C 0.9100 . ?
N00D H00D 0.9100 . ?
N00D C00V 1.46(3) . ?
N00E H00E 0.9100 . ?
N00E H00F 0.9100 . ?
N00E C019 1.53(3) . ?
N00H H00G 0.9100 . ?
N00H H00H 0.9100 . ?
N00H C00W 1.48(3) . ?
N00I H00Z 0.9100 . ?
N00I HA 0.9100 . ?
N00I C00R 1.514(12) . ?
N00J H00 0.9100 . ?
N00J HB 0.9100 . ?
N00J C012 1.47(2) . ?
N00K H1 0.9100 . ?
N00K HC 0.9100 . ?
N00K HD 0.9100 . ?
N00K HE 0.9100 . ?
N00K C00M 1.56(2) . ?
N00K C00N 1.453(18) . ?
C00L H2 0.9900 . ?
C00L HF 0.9900 . ?
C00L C00Z 1.545(14) . ?
C00M H3 0.9900 . ?
C00M HG 0.9900 . ?
C00M C016 1.46(3) . ?
O00N H11 0.8701 . ?
O00N HH 0.8717 . ?
O00O H12 0.8691 . ?
O00O HI 0.8698 . ?
O00P H13 0.8686 . ?
O00P HJ 0.8709 . ?
N00Q H4 0.9100 . ?
N00Q HK 0.9100 . ?
N00Q C014 1.57(3) . ?
C00R H5 0.9900 . ?
C00R HL 0.9900 . ?
C00R C00Z 1.474(15) . ?
C00T H6 0.9900 . ?
C00T HM 0.9900 . ?
C00T C6AA 1.49(3) . ?
N00U H00I 0.9100 . ?
N00U H00J 0.9100 . ?
N00U C010 1.46(3) . ?
C00V H00K 0.9900 . ?
C00V H00L 0.9900 . ?
C00W H00M 0.9900 . ?
C00W H00N 0.9900 . ?
C00W C00X 1.53(3) . ?
C00X H00O 0.9900 . ?
C00X H00P 0.9900 . ?
C00X C019 1.52(3) . ?
C00Z H7 0.9900 . ?
C00Z HN 0.9900 . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C012 H01E 0.9900 . ?
C012 H01F 0.9900 . ?
C012 C6AA 1.49(2) . ?
C014 H01G 0.9900 . ?
C014 H01H 0.9900 . ?
C014 C016 1.53(3) . ?
O0AA H0AE 0.8706 . ?
O0AA H0AF 0.8693 . ?
C016 H01I 0.9900 . ?
C016 H01J 0.9900 . ?
C019 H01C 0.9900 . ?
C019 H01D 0.9900 . ?
C6AA H6AA 0.9900 . ?
C6AA H6AB 0.9900 . ?
N0AA H0AA 0.9100 . ?
N0AA H0AB 0.9100 . ?
N0AA C0 1.52(2) . ?
C0 H0A 0.9900 . ?
C0 H0B 0.9900 . ?
C0 C0AA 1.46(2) . ?
C0AA H0AC 0.9900 . ?
C0AA H0AD 0.9900 . ?
C0AA C1AA 1.50(2) . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C1AA N1AA 1.54(2) . ?
N1AA H1AC 0.9100 . ?
N1AA H1AD 0.9100 . ?
N00V H00Q 0.9100 . ?
N00V H00R 0.9100 . ?
N00V C5AA 1.45(2) . ?
C5AA H5AA 0.9900 . ?
C5AA H5AB 0.9900 . ?
C5AA C00C 1.58(2) . ?
C00C H00S 0.9900 . ?
C00C H00T 0.9900 . ?
C00C C2AA 1.56(2) . ?
C2AA H2AA 0.9900 . ?
C2AA H2AB 0.9900 . ?
C2AA N2AA 1.49(2) . ?
N2AA H2AC 0.9100 . ?
N2AA H2AD 0.9100 . ?
N3AA H3AA 0.9100 . ?
N3AA H3AB 0.9100 . ?
N3AA C3 1.444(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C3AA 1.568(18) . ?
C3AA H3AC 0.9900 . ?
C3AA H3AD 0.9900 . ?
C3AA C4AA 1.48(2) . ?
C4AA H4AA 0.9900 . ?
C4AA H4AB 0.9900 . ?
C4AA N4AA 1.449(17) . ?
N4AA H4AC 0.9100 . ?
N4AA H4AD 0.9100 . ?
O1A H1AE 0.8400 . ?
O1A C2 1.454(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C7AC 1.48(2) . ?
C00U H8 0.9900 . ?
C00U HO 0.9900 . ?
C00U C6AB 1.44(3) . ?
C6AB H6AC 0.9900 . ?
C6AB H6AD 0.9900 . ?
C6AB C1 1.46(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N1 1.49(2) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
C00N H9 0.9900 . ?
C00N HP 0.9900 . ?
C00N C4 1.53(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.55(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 N00R 1.46(3) . ?
N00R H10 0.9100 . ?
N00R HQ 0.9100 . ?
O00B H14 0.8687 . ?
O00B HR 0.8683 . ?
C7AC H7AA 0.9800 . ?
C7AC H7AB 0.9800 . ?
C7AC H7AC 0.9800 . ?
O1B H1BA 0.8400 . ?
O1B C2A 1.463(19) . ?
C2A H2AF 0.9900 . ?
C2A H2AE 0.9900 . ?
C2A C7AD 1.52(2) . ?
C7AD H7AD 0.9800 . ?
C7AD H7AE 0.9800 . ?
C7AD H7AF 0.9800 . ?

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
N009 Cr01 N00J 92.0(4) . . ?
N009 Cr01 N00R 88.5(6) . . ?
N00C Cr01 N009 87.3(3) . . ?
N00C Cr01 N00J 88.7(6) . . ?
N00C Cr01 N00R 173.8(6) . . ?
N00I Cr01 N009 176.8(3) . . ?
N00I Cr01 N00C 90.5(3) . . ?
N00I Cr01 N00J 85.6(5) . . ?
N00I Cr01 N00K 91.6(3) . . ?
N00I Cr01 N1 89.0(5) . . ?
N00I Cr01 N00R 93.9(6) . . ?
N00K Cr01 N009 90.7(3) . . ?
N00K Cr01 N00C 87.9(3) . . ?
N00K Cr01 N00J 175.6(6) . . ?
N00K Cr01 N00R 87.6(5) . . ?
N00Q Cr01 N009 97.9(9) . . ?
N00Q Cr01 N00C 174.8(8) . . ?
N00Q Cr01 N00I 84.3(9) . . ?
N00Q Cr01 N00J 91.8(8) . . ?
N00Q Cr01 N00K 91.3(6) . . ?
N1 Cr01 N009 89.0(5) . . ?
N1 Cr01 N00C 97.4(7) . . ?
N1 Cr01 N00K 174.7(8) . . ?
N1 Cr01 N00R 87.1(8) . . ?
N00E Cr02 N00D 173.2(8) . . ?
N00E Cr02 N00H 92.2(7) . . ?
N00E Cr02 N00U 96.9(9) . . ?
N00E Cr02 N3AA 93.2(6) . . ?
N00E Cr02 N4AA 95.3(6) . . ?
N00H Cr02 N00D 81.3(8) . . ?
N00U Cr02 N00D 80.6(10) . . ?
N00U Cr02 N00H 87.5(8) . . ?
N1AA Cr02 N0AA 90.8(6) . . ?
N1AA Cr02 N00V 94.7(5) . . ?
N1AA Cr02 N3AA 89.3(5) . . ?
N1AA Cr02 N4AA 173.1(5) . . ?
N00V Cr02 N0AA 89.6(6) . . ?
N00V Cr02 N3AA 175.9(5) . . ?
N00V Cr02 N4AA 85.5(5) . . ?
N2AA Cr02 N0AA 172.4(6) . . ?
N2AA Cr02 N1AA 95.2(6) . . ?
N2AA Cr02 N00V 94.6(7) . . ?
N2AA Cr02 N3AA 86.0(5) . . ?
N2AA Cr02 N4AA 91.7(5) . . ?
N3AA Cr02 N00D 88.9(6) . . ?
N3AA Cr02 N00H 88.0(5) . . ?
N3AA Cr02 N00U 169.1(9) . . ?
N3AA Cr02 N0AA 89.3(5) . . ?
N4AA Cr02 N00D 91.2(6) . . ?
N4AA Cr02 N00H 172.4(6) . . ?
N4AA Cr02 N00U 92.8(7) . . ?
N4AA Cr02 N0AA 82.3(5) . . ?
N4AA Cr02 N3AA 90.4(4) . . ?
Cr01 N009 H00U 107.9 . . ?
Cr01 N009 H00V 107.9 . . ?
Cr01 N009 H00W 107.2 . . ?
Cr01 N009 H00X 107.2 . . ?
H00U N009 H00V 107.2 . . ?
H00W N009 H00X 106.9 . . ?
C00T N009 Cr01 117.5(9) . . ?
C00T N009 H00U 107.9 . . ?
C00T N009 H00V 107.9 . . ?
C00U N009 Cr01 120.4(9) . . ?
C00U N009 H00W 107.2 . . ?
C00U N009 H00X 107.2 . . ?
H00A C00B H00B 108.0 . . ?
C00V C00B H00A 109.4 . . ?
C00V C00B H00B 109.4 . . ?
C00V C00B C010 111(2) . . ?
C010 C00B H00A 109.4 . . ?
C010 C00B H00B 109.4 . . ?
Cr01 N00C H00Y 107.2 . . ?
Cr01 N00C H 107.2 . . ?
H00Y N00C H 106.8 . . ?
C00L N00C Cr01 120.4(6) . . ?
C00L N00C H00Y 107.2 . . ?
C00L N00C H 107.2 . . ?
Cr02 N00D H00C 105.8 . . ?
Cr02 N00D H00D 105.8 . . ?
H00C N00D H00D 106.2 . . ?
C00V N00D Cr02 126.2(17) . . ?
C00V N00D H00C 105.8 . . ?
C00V N00D H00D 105.8 . . ?
Cr02 N00E H00E 106.2 . . ?
Cr02 N00E H00F 106.2 . . ?
H00E N00E H00F 106.4 . . ?
C019 N00E Cr02 124.3(13) . . ?
C019 N00E H00E 106.2 . . ?
C019 N00E H00F 106.2 . . ?
Cr02 N00H H00G 108.5 . . ?
Cr02 N00H H00H 108.5 . . ?
H00G N00H H00H 107.5 . . ?
C00W N00H Cr02 115.1(14) . . ?
C00W N00H H00G 108.5 . . ?
C00W N00H H00H 108.5 . . ?
Cr01 N00I H00Z 106.9 . . ?
Cr01 N00I HA 106.9 . . ?
H00Z N00I HA 106.7 . . ?
C00R N00I Cr01 121.5(6) . . ?
C00R N00I H00Z 106.9 . . ?
C00R N00I HA 106.9 . . ?
Cr01 N00J H00 106.7 . . ?
Cr01 N00J HB 106.7 . . ?
H00 N00J HB 106.6 . . ?
C012 N00J Cr01 122.4(12) . . ?
C012 N00J H00 106.7 . . ?
C012 N00J HB 106.7 . . ?
Cr01 N00K H1 108.1 . . ?
Cr01 N00K HC 108.1 . . ?
Cr01 N00K HD 106.3 . . ?
Cr01 N00K HE 106.3 . . ?
H1 N00K HC 107.3 . . ?
HD N00K HE 106.4 . . ?
C00M N00K Cr01 116.6(10) . . ?
C00M N00K H1 108.1 . . ?
C00M N00K HC 108.1 . . ?
C00N N00K Cr01 124.3(8) . . ?
C00N N00K HD 106.3 . . ?
C00N N00K HE 106.3 . . ?
N00C C00L H2 109.4 . . ?
N00C C00L HF 109.4 . . ?
N00C C00L C00Z 111.0(8) . . ?
H2 C00L HF 108.0 . . ?
C00Z C00L H2 109.4 . . ?
C00Z C00L HF 109.4 . . ?
N00K C00M H3 107.9 . . ?
N00K C00M HG 107.9 . . ?
H3 C00M HG 107.2 . . ?
C016 C00M N00K 117.8(17) . . ?
C016 C00M H3 107.9 . . ?
C016 C00M HG 107.9 . . ?
H11 O00N HH 104.4 . . ?
H12 O00O HI 104.7 . . ?
H13 O00P HJ 104.6 . . ?
Cr01 N00Q H4 107.9 . . ?
Cr01 N00Q HK 107.9 . . ?
H4 N00Q HK 107.2 . . ?
C014 N00Q Cr01 117.8(15) . . ?
C014 N00Q H4 107.9 . . ?
C014 N00Q HK 107.9 . . ?
N00I C00R H5 109.4 . . ?
N00I C00R HL 109.4 . . ?
H5 C00R HL 108.0 . . ?
C00Z C00R N00I 111.3(8) . . ?
C00Z C00R H5 109.4 . . ?
C00Z C00R HL 109.4 . . ?
N009 C00T H6 108.2 . . ?
N009 C00T HM 108.2 . . ?
H6 C00T HM 107.3 . . ?
C6AA C00T N009 116.5(17) . . ?
C6AA C00T H6 108.2 . . ?
C6AA C00T HM 108.2 . . ?
Cr02 N00U H00I 105.2 . . ?
Cr02 N00U H00J 105.2 . . ?
H00I N00U H00J 105.9 . . ?
C010 N00U Cr02 128.4(18) . . ?
C010 N00U H00I 105.2 . . ?
C010 N00U H00J 105.2 . . ?
C00B C00V H00K 108.2 . . ?
C00B C00V H00L 108.2 . . ?
N00D C00V C00B 116(2) . . ?
N00D C00V H00K 108.2 . . ?
N00D C00V H00L 108.2 . . ?
H00K C00V H00L 107.3 . . ?
N00H C00W H00M 109.3 . . ?
N00H C00W H00N 109.3 . . ?
N00H C00W C00X 111.7(19) . . ?
H00M C00W H00N 107.9 . . ?
C00X C00W H00M 109.3 . . ?
C00X C00W H00N 109.3 . . ?
C00W C00X H00O 107.7 . . ?
C00W C00X H00P 107.7 . . ?
H00O C00X H00P 107.1 . . ?
C019 C00X C00W 118.5(19) . . ?
C019 C00X H00O 107.7 . . ?
C019 C00X H00P 107.7 . . ?
C00L C00Z H7 108.8 . . ?
C00L C00Z HN 108.8 . . ?
C00R C00Z C00L 113.7(8) . . ?
C00R C00Z H7 108.8 . . ?
C00R C00Z HN 108.8 . . ?
H7 C00Z HN 107.7 . . ?
C00B C010 H01A 108.5 . . ?
C00B C010 H01B 108.5 . . ?
N00U C010 C00B 115(2) . . ?
N00U C010 H01A 108.5 . . ?
N00U C010 H01B 108.5 . . ?
H01A C010 H01B 107.5 . . ?
N00J C012 H01E 108.9 . . ?
N00J C012 H01F 108.9 . . ?
N00J C012 C6AA 113.5(14) . . ?
H01E C012 H01F 107.7 . . ?
C6AA C012 H01E 108.9 . . ?
C6AA C012 H01F 108.9 . . ?
N00Q C014 H01G 110.1 . . ?
N00Q C014 H01H 110.1 . . ?
H01G C014 H01H 108.4 . . ?
C016 C014 N00Q 108.2(18) . . ?
C016 C014 H01G 110.1 . . ?
C016 C014 H01H 110.1 . . ?
H0AE O0AA H0AF 104.4 . . ?
C00M C016 C014 112.2(18) . . ?
C00M C016 H01I 109.2 . . ?
C00M C016 H01J 109.2 . . ?
C014 C016 H01I 109.2 . . ?
C014 C016 H01J 109.2 . . ?
H01I C016 H01J 107.9 . . ?
N00E C019 H01C 109.7 . . ?
N00E C019 H01D 109.7 . . ?
C00X C019 N00E 109.9(17) . . ?
C00X C019 H01C 109.7 . . ?
C00X C019 H01D 109.7 . . ?
H01C C019 H01D 108.2 . . ?
C00T C6AA C012 115.4(17) . . ?
C00T C6AA H6AA 108.4 . . ?
C00T C6AA H6AB 108.4 . . ?
C012 C6AA H6AA 108.4 . . ?
C012 C6AA H6AB 108.4 . . ?
H6AA C6AA H6AB 107.5 . . ?
Cr02 N0AA H0AA 108.0 . . ?
Cr02 N0AA H0AB 108.0 . . ?
H0AA N0AA H0AB 107.2 . . ?
C0 N0AA Cr02 117.2(10) . . ?
C0 N0AA H0AA 108.0 . . ?
C0 N0AA H0AB 108.0 . . ?
N0AA C0 H0A 108.7 . . ?
N0AA C0 H0B 108.7 . . ?
H0A C0 H0B 107.6 . . ?
C0AA C0 N0AA 114.2(14) . . ?
C0AA C0 H0A 108.7 . . ?
C0AA C0 H0B 108.7 . . ?
C0 C0AA H0AC 108.2 . . ?
C0 C0AA H0AD 108.2 . . ?
C0 C0AA C1AA 116.3(14) . . ?
H0AC C0AA H0AD 107.4 . . ?
C1AA C0AA H0AC 108.2 . . ?
C1AA C0AA H0AD 108.2 . . ?
C0AA C1AA H1AA 109.3 . . ?
C0AA C1AA H1AB 109.3 . . ?
C0AA C1AA N1AA 111.5(12) . . ?
H1AA C1AA H1AB 108.0 . . ?
N1AA C1AA H1AA 109.3 . . ?
N1AA C1AA H1AB 109.3 . . ?
Cr02 N1AA H1AC 107.1 . . ?
Cr02 N1AA H1AD 107.1 . . ?
C1AA N1AA Cr02 120.8(10) . . ?
C1AA N1AA H1AC 107.1 . . ?
C1AA N1AA H1AD 107.1 . . ?
H1AC N1AA H1AD 106.8 . . ?
Cr02 N00V H00Q 107.8 . . ?
Cr02 N00V H00R 107.8 . . ?
H00Q N00V H00R 107.2 . . ?
C5AA N00V Cr02 117.8(11) . . ?
C5AA N00V H00Q 107.8 . . ?
C5AA N00V H00R 107.8 . . ?
N00V C5AA H5AA 109.3 . . ?
N00V C5AA H5AB 109.3 . . ?
N00V C5AA C00C 111.6(12) . . ?
H5AA C5AA H5AB 108.0 . . ?
C00C C5AA H5AA 109.3 . . ?
C00C C5AA H5AB 109.3 . . ?
C5AA C00C H00S 109.6 . . ?
C5AA C00C H00T 109.6 . . ?
H00S C00C H00T 108.1 . . ?
C2AA C00C C5AA 110.4(13) . . ?
C2AA C00C H00S 109.6 . . ?
C2AA C00C H00T 109.6 . . ?
C00C C2AA H2AA 109.4 . . ?
C00C C2AA H2AB 109.4 . . ?
H2AA C2AA H2AB 108.0 . . ?
N2AA C2AA C00C 111.3(12) . . ?
N2AA C2AA H2AA 109.4 . . ?
N2AA C2AA H2AB 109.4 . . ?
Cr02 N2AA H2AC 107.1 . . ?
Cr02 N2AA H2AD 107.1 . . ?
C2AA N2AA Cr02 120.9(10) . . ?
C2AA N2AA H2AC 107.1 . . ?
C2AA N2AA H2AD 107.1 . . ?
H2AC N2AA H2AD 106.8 . . ?
Cr02 N3AA H3AA 107.1 . . ?
Cr02 N3AA H3AB 107.1 . . ?
H3AA N3AA H3AB 106.8 . . ?
C3 N3AA Cr02 121.1(7) . . ?
C3 N3AA H3AA 107.1 . . ?
C3 N3AA H3AB 107.1 . . ?
N3AA C3 H3A 109.2 . . ?
N3AA C3 H3B 109.2 . . ?
N3AA C3 C3AA 112.1(10) . . ?
H3A C3 H3B 107.9 . . ?
C3AA C3 H3A 109.2 . . ?
C3AA C3 H3B 109.2 . . ?
C3 C3AA H3AC 108.7 . . ?
C3 C3AA H3AD 108.7 . . ?
H3AC C3AA H3AD 107.6 . . ?
C4AA C3AA C3 114.2(12) . . ?
C4AA C3AA H3AC 108.7 . . ?
C4AA C3AA H3AD 108.7 . . ?
C3AA C4AA H4AA 108.9 . . ?
C3AA C4AA H4AB 108.9 . . ?
H4AA C4AA H4AB 107.7 . . ?
N4AA C4AA C3AA 113.4(10) . . ?
N4AA C4AA H4AA 108.9 . . ?
N4AA C4AA H4AB 108.9 . . ?
Cr02 N4AA H4AC 107.3 . . ?
Cr02 N4AA H4AD 107.3 . . ?
C4AA N4AA Cr02 120.2(7) . . ?
C4AA N4AA H4AC 107.3 . . ?
C4AA N4AA H4AD 107.3 . . ?
H4AC N4AA H4AD 106.9 . . ?
C2 O1A H1AE 109.5 . . ?
O1A C2 H2A 111.1 . . ?
O1A C2 H2B 111.1 . . ?
O1A C2 C7AC 103(2) . . ?
H2A C2 H2B 109.1 . . ?
C7AC C2 H2A 111.1 . . ?
C7AC C2 H2B 111.1 . . ?
N009 C00U H8 109.4 . . ?
N009 C00U HO 109.4 . . ?
H8 C00U HO 108.0 . . ?
C6AB C00U N009 111.3(16) . . ?
C6AB C00U H8 109.4 . . ?
C6AB C00U HO 109.4 . . ?
C00U C6AB H6AC 108.4 . . ?
C00U C6AB H6AD 108.4 . . ?
C00U C6AB C1 115.5(16) . . ?
H6AC C6AB H6AD 107.5 . . ?
C1 C6AB H6AC 108.4 . . ?
C1 C6AB H6AD 108.4 . . ?
C6AB C1 H1A 108.4 . . ?
C6AB C1 H1B 108.4 . . ?
C6AB C1 N1 115.6(14) . . ?
H1A C1 H1B 107.4 . . ?
N1 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
Cr01 N1 H1C 106.2 . . ?
Cr01 N1 H1D 106.2 . . ?
C1 N1 Cr01 124.6(12) . . ?
C1 N1 H1C 106.2 . . ?
C1 N1 H1D 106.2 . . ?
H1C N1 H1D 106.4 . . ?
N00K C00N H9 109.8 . . ?
N00K C00N HP 109.8 . . ?
N00K C00N C4 109.2(14) . . ?
H9 C00N HP 108.3 . . ?
C4 C00N H9 109.8 . . ?
C4 C00N HP 109.8 . . ?
C00N C4 H4A 108.8 . . ?
C00N C4 H4B 108.8 . . ?
C00N C4 C5 113.7(16) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
N00R C5 C4 111.5(16) . . ?
N00R C5 H5A 109.3 . . ?
N00R C5 H5B 109.3 . . ?
Cr01 N00R H10 107.3 . . ?
Cr01 N00R HQ 107.3 . . ?
C5 N00R Cr01 119.9(11) . . ?
C5 N00R H10 107.3 . . ?
C5 N00R HQ 107.3 . . ?
H10 N00R HQ 106.9 . . ?
H14 O00B HR 104.7 . . ?
C2 C7AC H7AA 109.5 . . ?
C2 C7AC H7AB 109.5 . . ?
C2 C7AC H7AC 109.5 . . ?
H7AA C7AC H7AB 109.5 . . ?
H7AA C7AC H7AC 109.5 . . ?
H7AB C7AC H7AC 109.5 . . ?
C2A O1B H1BA 109.5 . . ?
O1B C2A H2AF 105.8 . . ?
O1B C2A H2AE 105.8 . . ?
O1B C2A C7AD 126(4) . . ?
H2AF C2A H2AE 106.2 . . ?
C7AD C2A H2AF 105.8 . . ?
C7AD C2A H2AE 105.8 . . ?
C2A C7AD H7AD 109.5 . . ?
C2A C7AD H7AE 109.5 . . ?
C2A C7AD H7AF 109.5 . . ?
H7AD C7AD H7AE 109.5 . . ?
H7AD C7AD H7AF 109.5 . . ?
H7AE C7AD H7AF 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N00H H00G O0AA 0.91 2.19 2.69(2) 114.6 . yes

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 N009 C00T C6AA 51(2) . . . . ?
Cr01 N009 C00U C6AB 58.0(17) . . . . ?
Cr01 N00C C00L C00Z -54.2(11) . . . . ?
Cr01 N00I C00R C00Z 53.7(10) . . . . ?
Cr01 N00J C012 C6AA -47(2) . . . . ?
Cr01 N00K C00M C016 -51.2(18) . . . . ?
Cr01 N00K C00N C4 -57.9(15) . . . . ?
Cr01 N00Q C014 C016 66(2) . . . . ?
Cr02 N00D C00V C00B 44(3) . . . . ?
Cr02 N00E C019 C00X 52(2) . . . . ?
Cr02 N00H C00W C00X -55(2) . . . . ?
Cr02 N00U C010 C00B -56(3) . . . . ?
Cr02 N0AA C0 C0AA 51.2(16) . . . . ?
Cr02 N00V C5AA C00C -55.9(15) . . . . ?
Cr02 N3AA C3 C3AA -52.0(13) . . . . ?
N009 C00T C6AA C012 -70(2) . . . . ?
N009 C00U C6AB C1 -73(2) . . . . ?
N00C C00L C00Z C00R 72.6(12) . . . . ?
N00H C00W C00X C019 70(2) . . . . ?
N00I C00R C00Z C00L -71.4(11) . . . . ?
N00J C012 C6AA C00T 66(2) . . . . ?
N00K C00M C016 C014 68(2) . . . . ?
N00K C00N C4 C5 69.6(19) . . . . ?
N00Q C014 C016 C00M -72(2) . . . . ?
C00V C00B C010 N00U 70(3) . . . . ?
C00W C00X C019 N00E -64(2) . . . . ?
C010 C00B C00V N00D -64(3) . . . . ?
N0AA C0 C0AA C1AA -69.4(18) . . . . ?
C0 C0AA C1AA N1AA 70.2(17) . . . . ?
C0AA C1AA N1AA Cr02 -56.6(15) . . . . ?
N00V C5AA C00C C2AA 73.3(16) . . . . ?
C5AA C00C C2AA N2AA -70.5(17) . . . . ?
C00C C2AA N2AA Cr02 54.0(17) . . . . ?
N3AA C3 C3AA C4AA 68.6(14) . . . . ?
C3 C3AA C4AA N4AA -70.4(13) . . . . ?
C3AA C4AA N4AA Cr02 55.0(12) . . . . ?
C00U C6AB C1 N1 63(2) . . . . ?
C6AB C1 N1 Cr01 -39(2) . . . . ?
C00N C4 C5 N00R -72(2) . . . . ?
C4 C5 N00R Cr01 57(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52(6)
2 0.48(6)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Water, Ethanol'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jz90_0m100520_a
_database_code_depnum_ccdc_archive 'CCDC 2041468'
loop_
_audit_author_name
_audit_author_address
'Anthony J. Campanella'
;Colorado State University
United States of America
;
_audit_update_record             
;
2021-03-21 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_audit_creation_date             2021-03-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
Tris((1R,2R)-(-)-1,2-diphenylethylenediamine)Chromium(III)Chloride
_chemical_formula_moiety         
'2(C42 H48 Cr N6), 6(Cl), 2(C2 H6 O S), 5(C H4 O), C2 H6 O'
_chemical_formula_sum            'C96 H138 Cl6 Cr2 N12 O9 S2'
_chemical_formula_weight         1985.00
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.3901(5)
_cell_length_b                   19.3151(8)
_cell_length_c                   24.4122(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.287(2)
_cell_angle_gamma                90
_cell_volume                     5661.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100.02
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      0.86
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Octahedron
_exptl_crystal_F_000             2104.0
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            151263
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.710
_diffrn_reflns_theta_max         24.710
_diffrn_reflns_theta_min         0.861
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_source                   ?
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                16763
_reflns_number_total             19288
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.451
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.183
_refine_ls_abs_structure_details 
;
 Flack x determined using 7276 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1158
_refine_ls_number_reflns         19285
_refine_ls_number_restraints     762
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0853
_refine_ls_restrained_S_all      1.221
_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)+(0.1837P)²+10.5122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2412
_refine_ls_wR_factor_ref         0.2622
_refine_special_details          ?
_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 C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C4A-O3
 1.45 with sigma of 0.02
 C2-O2
 1.45 with sigma of 0.02
 C23-O0
 1.45 with sigma of 0.02
 O00B-C033
 1.43 with sigma of 0.02
 O2-C2
 1.43 with sigma of 0.01
 O0-C23
 1.43 with sigma of 0.01
 O01U-C5
 1.43 with sigma of 0.01
 O3-C4A
 1.43 with sigma of 0.01
 O02U-C03N
 1.43 with sigma of 0.01
 S1A-C1A
 1.4 with sigma of 0.005
 S1A-C1A = S1A-C4
 1.78 with sigma of 0.02
 C021-C02E \\sim C01J-C028 \\sim C034-C027
 with sigma of 0.02
 C02C-C3 \\sim C01P-C02J \\sim C6-C7
 with sigma of 0.02
 C00X-C02Q \\sim C01G-C018 \\sim C02W-C01M
 with sigma of 0.02
 C010-C02F \\sim C02G-C01E \\sim C026-C01X
 with sigma of 0.02
 C00J-C00R \\sim C016-C015 \\sim C024-C01Y
 with sigma of 0.02
 C011-C00Z \\sim C01O-C02Z \\sim C02H-C025
 with sigma of 0.02
 C011-C025 \\sim C02H-C02Z \\sim C01O-C00Z
 with sigma of 0.02
 C01Y-C024 \\sim C015-C016 \\sim C00R-C00J
 with sigma of 0.02
 C00M-C01U \\sim C01K-C02V \\sim C02D-C02X
 with sigma of 0.02
 C02T-C01S \\sim C02P-C02O \\sim C02M-C022
 with sigma of 0.02
 C00U-C029 \\sim C023-C02S \\sim C035-C02B
 with sigma of 0.02
 C00O-C00W \\sim C01L-C014 \\sim C01A-C00Q
 with sigma of 0.02
 C0-C1AA \\sim C03G-C03F \\sim C038-C0AA
 with sigma of 0.02
 O00D-C032 \\sim S1A-C1A
 with sigma of 0.02
 O02U-C03N \\sim O013-C03A \\sim O0-C23
 with sigma of 0.02
 O00B-C033 \\sim O02U-C03N \\sim O00D-C032 \\sim O3-C4A \\sim O01U-C5 \\sim
O012-C030 \\sim O0-C23 ~
 O013-C03A \\sim S1A-C1A \\sim O2-C2
 with sigma of 0.02
 C026-C01X \\sim C026-C01E \\sim C02G-C01E \\sim C02G-C02F \\sim C02F-C010
\\sim C01X-C010 \\sim C02Q-
 C00X \\sim C02Q-C01G \\sim C01G-C018 \\sim C02W-C018 \\sim C02W-C01M \\sim
C01M-C00X
 with sigma of 0.02
 C025-C011 \\sim C02H-C025 \\sim C02Z-C02H \\sim C02Z-C01O \\sim C01O-C00Z
\\sim C011-C00Z \\sim C01Y-
 C00J \\sim C024-C01Y \\sim C024-C015 \\sim C016-C015 \\sim C016-C00R \\sim
C00R-C00J \\sim C3-C02C ~
 C3-C01P \\sim C02J-C01P \\sim C6-C02J \\sim C7-C6 \\sim C7-C02C \\sim
C027-C021 \\sim C034-C027 \\sim C034-
 C028 \\sim C028-C01J \\sim C02E-C01J \\sim C02E-C021
 with sigma of 0.02
 C02X-C00M \\sim C02X-C02D \\sim C02V-C01K \\sim C01U-C01K \\sim C01U-C00M
\\sim C02V-C02D \\sim C02P-
 C01S \\sim C02P-C02O \\sim C02O-C02M \\sim C02M-C022 \\sim C02T-C022 \\sim
C02T-C01S
 with sigma of 0.02
 C01W-C00Y \\sim C01W-C01C \\sim C01C-C017 \\sim C01R-C017 \\sim C01R-C01N
\\sim C01N-C00Y \\sim C0AA-
 C038 \\sim C0AA-C0 \\sim C1AA-C0 \\sim C1AA-C03G \\sim C03G-C03F \\sim
C03F-C038
 with sigma of 0.02
 C035-C02S \\sim C035-C02B \\sim C02S-C023 \\sim C029-C023 \\sim C029-C00U
\\sim C02B-C00U
 with sigma of 0.02
 O0-C23 \\sim O013-C03A
 with sigma of 0.02
 C00R-C00J \\sim C016-C00R \\sim C016-C015 \\sim C024-C015 \\sim C024-C01Y
\\sim C01Y-C00J
 with sigma of 0.015
 C029-C023 \\sim C029-C00U \\sim C035-C02S \\sim C02B-C00U \\sim C035-C02B
\\sim C02S-C023
 with sigma of 0.015
 C03G-C03F \\sim C1AA-C03G \\sim C1AA-C0 \\sim C0AA-C0 \\sim C03F-C038 \\sim
C0AA-C038
 with sigma of 0.01
 C02P-C01S \\sim C02P-C02O \\sim C02O-C02M \\sim C02M-C022 \\sim C02T-C022
\\sim C02T-C01S
 with sigma of 0.01
 C026-C01X \\sim C01X-C010 \\sim C02F-C010 \\sim C02G-C02F \\sim C02G-C01E
\\sim C026-C01E
 with sigma of 0.01
 C02X-C00M \\sim C02X-C02D \\sim C02V-C01K \\sim C02V-C02D \\sim C01U-C01K
\\sim C01U-C00M
 with sigma of 0.01
 C02S-C023 \\sim C029-C023 \\sim C029-C00U \\sim C02B-C00U \\sim C035-C02B
\\sim C035-C02S
 with sigma of 0.01
 C3-C01P \\sim C3-C02C \\sim C7-C6 \\sim C6-C02J \\sim C02J-C01P
 with sigma of 0.01
 S1A-C1A \\sim S1A-C4
 with sigma of 0.02
 C034-H034 \\sim C034-C027 \\sim C034-C028
 with sigma of 0.01
 S1A-O1 \\sim S07-O00L
 with sigma of 0.02
 S07-C036 \\sim S07-C03I \\sim S1A-C4 \\sim S1A-C1A
 with sigma of 0.02
3. Restrained planarity
 C01R, C01N, C00Y, C01W, C01C, C017
 with sigma of 0.1
 C0AA, C0, C1AA, C03G, C03F, C038
 with sigma of 0.1
 C00U, C029, C023, C02S, C035, C02B
 with sigma of 0.1
 C00O, C00W, C01L, C014, C01A, C00Q
 with sigma of 0.1
 C00M, C01U, C01K, C02V, C02D, C02X
 with sigma of 0.1
 C011, C00Z, C01O, C02Z, C02H, C025
 with sigma of 0.1
 C00X, C01M, C02W, C018, C01G, C02Q
 with sigma of 0.1
 C00J, C00R, C016, C015, C024, C01Y
 with sigma of 0.1
 C02C, C7, C6, C02J, C01P, C3
 with sigma of 0.1
 C01X, C010, C02F, C02G, C01E, C026
 with sigma of 0.1
 C021, C027, C034, C028, C01J, C02E
 with sigma of 0.1
 C01S, C02P, C02O, C02M, C022, C02T
 with sigma of 0.1
4. Rigid bond restraints
 C1A, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C1A \\sim C4: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C4 \\sim C1A: within 2.5A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2.5A
C1A \\sim S1A \\sim C4: within 2.5A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2.5A
C4 \\sim S1A \\sim C1A \\sim O1: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
6. Others
 Sof(H02C)=Sof(C03O)=Sof(H03D)=Sof(H03E)=Sof(H03H)=1-FVAR(1)
 Sof(H02U)=Sof(C03N)=Sof(H03A)=Sof(H03B)=Sof(H03C)=FVAR(1)
 Sof(O0)=Sof(H0A)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(2)
 Sof(O013)=Sof(H013)=Sof(C03A)=Sof(H03X)=Sof(H03Y)=Sof(H)=FVAR(2)
 Fixed Sof: O3(0.5) H3A(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5) H4AC(0.5) O01U(0.5)
 H01R(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5)
7.a Ternary CH refined with riding coordinates:
 C019(H019), C01B(H01B), C01H(H01H), C01I(H01I), C01Q(H01Q), C01V(H01V),
 C01Z(H01Z), C02A(H02A), C02K(H02K), C02N(H02N), C02R(H02R), C031(H031)
7.b Secondary CH2 refined with riding coordinates:
 N00C(H00A,H00B), N00E(H00C,H00D), N00F(H00E,H00F), N00G(H00G,H00H), N00H(H00I,
 H00J), N00I(H00K,H00L), N00K(H00M,H00N), N00N(H00O,H00P), N00P(H00R,H00S),
 N00S(H00U,H00V), N00V(H00X,H00Z), N01D(H01D,H01E), C2(H2A,H2B)
7.c Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00R(H00T), C00W(H00W), C00Y(H00Y), C00Z(H00), C010(H010),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C01A(H01A),
 C01C(H01C), C01E(H01F), C01G(H01G), C01J(H01J), C01K(H01K), C01L(H01L),
 C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01U(H01U), C01W(H01W),
 C01Y(H01Y), C022(H022), C023(H023), C024(H024), C025(H025), C026(H026),
 C027(H027), C028(H028), C029(H029), C02B(H02B), C02D(H02D), C02E(H02E),
 C02F(H02F), C02G(H02G), C02H(H02H), C02M(H02M), C02O(H02O), C02P(H02P),
 C02Q(H02Q), C02S(H02S), C02T(H02T), C02V(H02V), C02W(H02W), C02X(H02X),
 C02Z(H02Z), C034(H034), C035(H035), C038(H038), C03F(H03F), C0(H0), C1AA(H1AA),
  C03G(H03G), C3(H3), C02J(H02J), C6(H6), C7(H7)
7.d Tetrahedral OH refined with riding coordinates:
 O02U(H02U), O02U(H02C)
7.e Idealised Me refined as rotating group:
 C030(H03U,H03V,H03W), C032(H03R,H03S,H03T), C033(H03O,H03P,H03Q), C036(H03I,
 H03J,H03K), C03A(H03X,H03Y,H), C03I(H03L,H03M,H03N), C03N(H03A,H03B,H03C),
 C03O(H03D,H03E,H03H), C4A(H4AA,H4AB,H4AC), C1A(H1AB,H1AC,H1AD), C5(H5A,H5B,
 H5C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C4(H4A,H4B,H4C)
7.f Idealised tetrahedral OH refined as rotating group:
 O00B(H1), O00D(H4), O012(H012), O013(H013), O3(H3A), O2(H2), O01U(H01R),
 O0(H0A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.66465(10) 0.51973(6) 0.57555(5) 0.0237(3) Uani 1 1 d . . . . .
Cr02 Cr 0.68343(11) 0.49000(8) 0.08474(6) 0.0333(4) Uani 1 1 d . . . . .
Cl03 Cl 0.83139(19) 0.54148(14) 0.45983(11) 0.0440(6) Uani 1 1 d . . . . .
Cl04 Cl 0.4572(2) 0.82339(13) 0.49065(13) 0.0517(7) Uani 1 1 d . . . . .
Cl05 Cl 0.8556(2) 0.47335(15) -0.02635(12) 0.0481(6) Uani 1 1 d . . . . .
Cl06 Cl 0.4824(3) 0.5179(2) 0.68829(13) 0.0807(12) Uani 1 1 d . . . . .
S07 S 0.8305(3) 0.54104(17) 0.80464(13) 0.0647(9) Uani 1 1 d D . . . .
Cl08 Cl 0.4969(3) 0.4731(2) 0.19773(16) 0.0757(10) Uani 1 1 d . . . . .
Cl09 Cl 0.5244(4) 0.7334(4) 0.0063(3) 0.162(4) Uani 1 1 d . . . A 1
O00B O 0.4229(6) 0.6865(4) 0.5524(3) 0.0394(15) Uani 1 1 d D . . . .
H1 H 0.423543 0.722646 0.533423 0.059 Uiso 1 1 calc R U . . .
N00C N 0.6016(5) 0.5590(4) 0.4943(3) 0.0266(15) Uani 1 1 d . . . . .
H00A H 0.588807 0.605257 0.496161 0.032 Uiso 1 1 calc R U . . .
H00B H 0.652147 0.552684 0.473298 0.032 Uiso 1 1 calc R U . . .
O00D O 0.6252(7) 0.7085(4) 0.4812(3) 0.0507(18) Uani 1 1 d D . . . .
H4 H 0.558218 0.719778 0.477183 0.076 Uiso 1 1 calc R U . . .
N00E N 0.7398(6) 0.4381(4) 0.5437(3) 0.0258(14) Uani 1 1 d . . . . .
H00C H 0.687770 0.406445 0.526816 0.031 Uiso 1 1 calc R U . . .
H00D H 0.775285 0.453809 0.517659 0.031 Uiso 1 1 calc R U . . .
N00F N 0.6145(6) 0.6028(4) 0.6153(3) 0.0294(15) Uani 1 1 d . . . . .
H00E H 0.567278 0.629718 0.589471 0.035 Uiso 1 1 calc R U . . .
H00F H 0.577329 0.587657 0.640870 0.035 Uiso 1 1 calc R U . . .
N00G N 0.7171(6) 0.4638(4) 0.6501(3) 0.0298(15) Uani 1 1 d . . . . .
H00G H 0.773007 0.487067 0.674324 0.036 Uiso 1 1 calc R U . . .
H00H H 0.659630 0.459100 0.666901 0.036 Uiso 1 1 calc R U . . .
N00H N 0.8087(6) 0.5782(4) 0.5864(3) 0.0270(15) Uani 1 1 d . . . . .
H00I H 0.863760 0.558687 0.613747 0.032 Uiso 1 1 calc R U . . .
H00J H 0.831328 0.578561 0.553654 0.032 Uiso 1 1 calc R U . . .
N00I N 0.5052(5) 0.4782(4) 0.5609(3) 0.0283(15) Uani 1 1 d . . . . .
H00K H 0.506388 0.432664 0.551427 0.034 Uiso 1 1 calc R U . . .
H00L H 0.479667 0.481450 0.592725 0.034 Uiso 1 1 calc R U . . .
C00J C 0.3419(7) 0.5396(4) -0.0010(3) 0.0291(18) Uani 1 1 d D . . . .
N00K N 0.8309(6) 0.4333(4) 0.0994(4) 0.0362(18) Uani 1 1 d . . . . .
H00M H 0.839967 0.416145 0.066136 0.043 Uiso 1 1 calc R U . . .
H00N H 0.889591 0.461539 0.114266 0.043 Uiso 1 1 calc R U . . .
O00L O 0.8509(8) 0.5435(4) 0.7466(3) 0.065(2) Uani 1 1 d D . . . .
C00M C 0.4354(7) 0.5570(4) 0.4133(3) 0.0307(18) Uani 1 1 d D . . . .
N00N N 0.6199(6) 0.4523(4) 0.0038(3) 0.0339(17) Uani 1 1 d . . . . .
H00O H 0.648505 0.477036 -0.020998 0.041 Uiso 1 1 calc R U . . .
H00P H 0.641032 0.407339 0.002214 0.041 Uiso 1 1 calc R U . . .
C00O C 0.8958(7) 0.6903(4) 0.6231(4) 0.0281(17) Uani 1 1 d D . . . .
N00P N 0.7403(6) 0.5436(4) 0.1611(3) 0.0338(16) Uani 1 1 d . . . . .
H00R H 0.682235 0.565612 0.170326 0.041 Uiso 1 1 calc R U . . .
H00S H 0.770017 0.513194 0.189284 0.041 Uiso 1 1 calc R U . . .
C00Q C 0.9353(7) 0.7293(5) 0.5856(4) 0.038(2) Uani 1 1 d D . . . .
H00Q H 0.894056 0.731751 0.547321 0.045 Uiso 1 1 calc R U . . .
C00R C 0.3015(7) 0.6053(5) -0.0149(4) 0.044(2) Uani 1 1 d D . . . .
H00T H 0.351118 0.640823 -0.020068 0.053 Uiso 1 1 calc R U . . .
N00S N 0.6318(6) 0.4009(5) 0.1191(4) 0.0380(18) Uani 1 1 d . . . . .
H00U H 0.624896 0.410103 0.154601 0.046 Uiso 1 1 calc R U . . .
H00V H 0.563906 0.387730 0.097702 0.046 Uiso 1 1 calc R U . . .
C00U C 0.6779(7) 0.7131(4) 0.6655(3) 0.033(2) Uani 1 1 d D . . . .
N00V N 0.5259(6) 0.5338(5) 0.0695(4) 0.042(2) Uani 1 1 d . . . . .
H00X H 0.486111 0.512407 0.091381 0.051 Uiso 1 1 calc R U . . .
H00Z H 0.532200 0.579367 0.079373 0.051 Uiso 1 1 calc R U . . .
C00W C 0.9593(8) 0.6853(6) 0.6787(4) 0.043(2) Uani 1 1 d D . . . .
H00W H 0.932708 0.658514 0.705253 0.051 Uiso 1 1 calc R U . . .
C00X C 0.8610(7) 0.6832(5) 0.0835(4) 0.036(2) Uani 1 1 d D . . . .
C00Y C 1.0327(9) 0.2885(5) 0.5501(4) 0.046(2) Uani 1 1 d D . . . .
H00Y H 1.104643 0.293553 0.543401 0.055 Uiso 1 1 calc R U . . .
C00Z C 0.4797(9) 0.4865(6) -0.1161(4) 0.048(2) Uani 1 1 d D . . . .
H00 H 0.529534 0.524093 -0.104527 0.057 Uiso 1 1 calc R U . . .
C010 C 0.9548(8) 0.6350(5) 0.2462(4) 0.048(3) Uani 1 1 d D . . . .
H010 H 1.005903 0.600664 0.240599 0.057 Uiso 1 1 calc R U . . .
C011 C 0.4488(7) 0.4452(4) -0.0756(4) 0.0301(18) Uani 1 1 d D . . . .
O012 O 0.6780(11) 0.3120(5) -0.0209(4) 0.083(3) Uani 1 1 d D . . . .
H012 H 0.723681 0.282413 -0.003701 0.125 Uiso 1 1 calc R U . . .
O013 O 0.4090(17) 0.3522(15) 0.0716(9) 0.020(9) Uiso 0.30(6) 1 d D . P B 1
H013 H 0.375914 0.359565 0.037730 0.031 Uiso 0.30(6) 1 calc R U P B 1
C014 C 1.0974(8) 0.7593(6) 0.6569(4) 0.048(3) Uani 1 1 d D . . . .
H014 H 1.166718 0.782816 0.668274 0.058 Uiso 1 1 calc R U . . .
C015 C 0.1165(8) 0.5690(5) -0.0163(4) 0.046(3) Uani 1 1 d D . . . .
H015 H 0.039304 0.578697 -0.022166 0.056 Uiso 1 1 calc R U . . .
C016 C 0.1892(7) 0.6208(6) -0.0215(5) 0.050(3) Uani 1 1 d D . . . .
H016 H 0.163102 0.666880 -0.029519 0.061 Uiso 1 1 calc R U . . .
C017 C 0.8225(8) 0.2766(5) 0.5684(4) 0.040(2) Uani 1 1 d D . . . .
H017 H 0.749706 0.272160 0.574048 0.048 Uiso 1 1 calc R U . . .
C018 C 1.0010(10) 0.7845(6) 0.0558(5) 0.055(3) Uani 1 1 d D . . . .
H018 H 1.049146 0.819204 0.047699 0.066 Uiso 1 1 calc R U . . .
C019 C 0.7578(9) 0.3934(5) 0.6379(4) 0.034(2) Uani 1 1 d . . . . .
H019 H 0.691605 0.363820 0.621180 0.041 Uiso 1 1 calc R U . C 1
C01A C 1.0348(8) 0.7653(6) 0.6026(5) 0.049(3) Uani 1 1 d D . . . .
H01A H 1.059233 0.794087 0.576566 0.059 Uiso 1 1 calc R U . . .
C01B C 0.8221(8) 0.4056(4) 0.5927(4) 0.0300(18) Uani 1 1 d . . . . .
H01B H 0.882686 0.439850 0.607737 0.036 Uiso 1 1 calc R U . . .
C01C C 0.8762(8) 0.2194(5) 0.5534(4) 0.041(2) Uani 1 1 d D . . . .
H01C H 0.839975 0.175709 0.549323 0.049 Uiso 1 1 calc R U . . .
N01D N 0.7525(7) 0.5751(4) 0.0548(3) 0.0387(18) Uani 1 1 d . . . . .
H01D H 0.814384 0.561571 0.043898 0.046 Uiso 1 1 calc R U . . .
H01E H 0.702877 0.592177 0.023892 0.046 Uiso 1 1 calc R U . . .
C01E C 0.8098(10) 0.7344(6) 0.2624(4) 0.058(3) Uani 1 1 d D . . . .
H01F H 0.758722 0.768675 0.268112 0.070 Uiso 1 1 calc R U . . .
C01G C 0.8932(9) 0.7995(6) 0.0560(5) 0.056(3) Uani 1 1 d D . . . .
H01G H 0.865227 0.844882 0.046758 0.068 Uiso 1 1 calc R U . . .
C01H C 0.4635(7) 0.5273(5) 0.0072(4) 0.0324(19) Uani 1 1 d . . . . .
H01H H 0.492778 0.563792 -0.014389 0.039 Uiso 1 1 calc R U . . .
C01I C 0.4305(7) 0.5179(5) 0.5136(4) 0.0292(17) Uani 1 1 d . . . . .
H01I H 0.423941 0.565921 0.527700 0.035 Uiso 1 1 calc R U . . .
C01J C 1.0301(8) 0.2488(5) 0.0965(4) 0.044(2) Uani 1 1 d D . . . .
H01J H 1.044496 0.227069 0.064112 0.053 Uiso 1 1 calc R U . . .
C01K C 0.3247(9) 0.6494(5) 0.3624(3) 0.049(3) Uani 1 1 d D . . . .
H01K H 0.284665 0.691347 0.362458 0.059 Uiso 1 1 calc R U . . .
C01L C 1.0597(8) 0.7187(6) 0.6954(4) 0.046(2) Uani 1 1 d D . . . .
H01L H 1.103273 0.714150 0.733099 0.055 Uiso 1 1 calc R U . . .
C01M C 0.9683(8) 0.6679(5) 0.0819(5) 0.050(3) Uani 1 1 d D . . . .
H01M H 0.995722 0.622290 0.090792 0.060 Uiso 1 1 calc R U . . .
C01N C 0.9790(7) 0.3461(5) 0.5656(4) 0.038(2) Uani 1 1 d D . . . .
H01N H 1.014978 0.389880 0.569767 0.046 Uiso 1 1 calc R U . . .
C01O C 0.4383(11) 0.4730(7) -0.1724(4) 0.069(4) Uani 1 1 d D . . . .
H01O H 0.460004 0.500296 -0.200287 0.083 Uiso 1 1 calc R U . . .
C01P C 0.6473(9) 0.2392(6) 0.2406(5) 0.060(3) Uani 1 1 d D . . . .
H01P H 0.632756 0.247086 0.276554 0.072 Uiso 1 1 calc R U . . .
C01Q C 0.4962(6) 0.5228(4) 0.4673(3) 0.0247(16) Uani 1 1 d . . . . .
H01Q H 0.515493 0.474695 0.458040 0.030 Uiso 1 1 calc R U . . .
C01R C 0.8750(7) 0.3400(4) 0.5750(3) 0.033(2) Uani 1 1 d D . . . .
C01S C 0.3149(7) 0.4899(4) 0.4934(4) 0.035(2) Uani 1 1 d D . . . .
C01U C 0.3759(7) 0.6178(4) 0.4128(4) 0.035(2) Uani 1 1 d D . . . .
H01U H 0.370343 0.637965 0.447486 0.042 Uiso 1 1 calc R U . . .
C01V C 0.7157(7) 0.6454(4) 0.6454(4) 0.0288(18) Uani 1 1 d . . . . .
H01V H 0.757648 0.618793 0.679141 0.035 Uiso 1 1 calc R U . . .
C01W C 0.9826(8) 0.2251(5) 0.5443(4) 0.043(2) Uani 1 1 d D . . . .
H01W H 1.019406 0.185632 0.534383 0.051 Uiso 1 1 calc R U . . .
C01X C 0.8562(7) 0.6440(4) 0.2062(4) 0.037(2) Uani 1 1 d D . . . .
C01Y C 0.2670(6) 0.4890(5) 0.0053(4) 0.041(2) Uani 1 1 d D . . . .
H01Y H 0.292905 0.443341 0.015459 0.050 Uiso 1 1 calc R U . . .
C01Z C 0.4948(7) 0.4568(5) -0.0130(4) 0.0327(19) Uani 1 1 d . . . . .
H01Z H 0.464306 0.419992 0.007791 0.039 Uiso 1 1 calc R U . . .
C021 C 0.9230(7) 0.3251(5) 0.1411(4) 0.034(2) Uani 1 1 d D . . . .
C022 C 0.1839(7) 0.4020(7) 0.4507(6) 0.065(4) Uani 1 1 d D . . . .
H022 H 0.169456 0.358108 0.432814 0.078 Uiso 1 1 calc R U . . .
C023 C 0.6152(8) 0.7741(5) 0.7374(5) 0.056(3) Uani 1 1 d D . . . .
H023 H 0.597228 0.773891 0.773031 0.067 Uiso 1 1 calc R U . . .
C024 C 0.1550(7) 0.5039(5) -0.0029(5) 0.043(2) Uani 1 1 d D . . . .
H024 H 0.104523 0.468162 0.000814 0.052 Uiso 1 1 calc R U . . .
C025 C 0.3765(9) 0.3899(5) -0.0930(4) 0.042(2) Uani 1 1 d D . . . .
H025 H 0.356498 0.361442 -0.065351 0.051 Uiso 1 1 calc R U . . .
C026 C 0.7841(9) 0.6951(5) 0.2142(4) 0.048(2) Uani 1 1 d D . . . .
H026 H 0.716688 0.702989 0.186358 0.057 Uiso 1 1 calc R U . . .
C027 C 0.9983(8) 0.3068(6) 0.1927(5) 0.054(3) Uani 1 1 d D . . . .
H027 H 0.990992 0.326859 0.227151 0.065 Uiso 1 1 calc R U . . .
C028 C 1.0968(9) 0.2365(7) 0.1516(5) 0.063(4) Uani 1 1 d D . . . .
H028 H 1.159433 0.206568 0.156943 0.075 Uiso 1 1 calc R U . . .
C029 C 0.6532(8) 0.7147(6) 0.7175(4) 0.047(3) Uani 1 1 d D . . . .
H029 H 0.662546 0.673932 0.739978 0.056 Uiso 1 1 calc R U . . .
C02A C 0.7833(8) 0.6307(5) 0.0978(4) 0.036(2) Uani 1 1 d . . . . .
H02A H 0.713123 0.655616 0.099032 0.043 Uiso 1 1 calc R U . . .
C02B C 0.6625(11) 0.7725(5) 0.6336(5) 0.062(3) Uani 1 1 d D . . . .
H02B H 0.679157 0.772599 0.597660 0.075 Uiso 1 1 calc R U . . .
C02C C 0.6920(8) 0.2840(5) 0.1583(4) 0.040(2) Uani 1 1 d D . . . .
C02D C 0.3886(13) 0.5585(6) 0.3117(4) 0.075(5) Uani 1 1 d D . . . .
H02D H 0.390509 0.537383 0.276803 0.090 Uiso 1 1 calc R U . . .
C02E C 0.9416(8) 0.2951(5) 0.0927(4) 0.043(2) Uani 1 1 d D . . . .
H02E H 0.894070 0.305872 0.056875 0.052 Uiso 1 1 calc R U . . .
C02F C 0.9804(10) 0.6751(6) 0.2943(5) 0.068(4) Uani 1 1 d D . . . .
H02F H 1.048446 0.667960 0.321843 0.081 Uiso 1 1 calc R U . . .
C02G C 0.9082(10) 0.7252(7) 0.3026(5) 0.066(4) Uani 1 1 d D . . . .
H02G H 0.925668 0.753230 0.335654 0.079 Uiso 1 1 calc R U . . .
C02H C 0.3335(12) 0.3754(7) -0.1490(5) 0.066(4) Uani 1 1 d D . . . .
H02H H 0.284702 0.337284 -0.160733 0.079 Uiso 1 1 calc R U . . .
C02K C 0.8263(8) 0.5953(5) 0.1553(4) 0.036(2) Uani 1 1 d . . . . .
H02K H 0.895224 0.569084 0.153920 0.044 Uiso 1 1 calc R U . . .
C02M C 0.0977(9) 0.4417(7) 0.4588(8) 0.091(5) Uani 1 1 d D . . . .
H02M H 0.023578 0.424707 0.447558 0.109 Uiso 1 1 calc R U . . .
C02N C 0.7890(7) 0.6513(4) 0.6029(4) 0.0267(17) Uani 1 1 d . . . . .
H02N H 0.744286 0.675382 0.568487 0.032 Uiso 1 1 calc R U . . .
C02O C 0.1181(8) 0.5058(6) 0.4831(7) 0.087(5) Uani 1 1 d D . . . .
H02O H 0.058457 0.534010 0.488082 0.104 Uiso 1 1 calc R U . . .
C02P C 0.2259(6) 0.5285(5) 0.5001(5) 0.057(3) Uani 1 1 d D . . . .
H02P H 0.239755 0.572856 0.517338 0.068 Uiso 1 1 calc R U . . .
C02Q C 0.8253(9) 0.7498(5) 0.0693(5) 0.049(3) Uani 1 1 d D . . . .
H02Q H 0.750638 0.761688 0.068729 0.059 Uiso 1 1 calc R U . . .
C02R C 0.8284(7) 0.3753(5) 0.1392(4) 0.034(2) Uani 1 1 d . . . . .
H02R H 0.837714 0.395178 0.177868 0.041 Uiso 1 1 calc R U . . .
C02S C 0.6033(11) 0.8336(6) 0.7060(5) 0.072(4) Uani 1 1 d D . . . .
H02S H 0.581510 0.875525 0.720662 0.086 Uiso 1 1 calc R U . . .
C02T C 0.2920(8) 0.4258(5) 0.4686(5) 0.053(3) Uani 1 1 d D . . . .
H02T H 0.351583 0.397446 0.463646 0.064 Uiso 1 1 calc R U . . .
O02U O 1.0213(10) 0.5178(8) 0.6476(9) 0.164(9) Uani 1 1 d D . . . .
H02U H 1.014755 0.483271 0.667479 0.246 Uiso 0.62(4) 1 calc R U P D 1
H02C H 1.061802 0.490771 0.670830 0.246 Uiso 0.38(4) 1 calc R U P D 2
C02V C 0.3318(12) 0.6200(6) 0.3123(4) 0.068(4) Uani 1 1 d D . . . .
H02V H 0.297265 0.642044 0.277641 0.081 Uiso 1 1 calc R U . . .
C02W C 1.0376(11) 0.7174(5) 0.0677(5) 0.061(3) Uani 1 1 d D . . . .
H02W H 1.110980 0.705043 0.066090 0.073 Uiso 1 1 calc R U . . .
C02X C 0.4425(10) 0.5281(6) 0.3622(3) 0.052(3) Uani 1 1 d D . . . .
H02X H 0.484877 0.487148 0.362028 0.063 Uiso 1 1 calc R U . . .
C02Z C 0.3639(13) 0.4185(7) -0.1880(5) 0.074(4) Uani 1 1 d D . . . .
H02Z H 0.332531 0.410430 -0.227061 0.089 Uiso 1 1 calc R U . . .
C030 C 0.6825(13) 0.3149(9) -0.0800(5) 0.075(4) Uani 1 1 d D . . . .
H03U H 0.614691 0.336951 -0.102442 0.112 Uiso 1 1 calc R U . . .
H03V H 0.688049 0.267782 -0.093999 0.112 Uiso 1 1 calc R U . . .
H03W H 0.747647 0.341774 -0.083221 0.112 Uiso 1 1 calc R U . . .
C031 C 0.7132(7) 0.3434(5) 0.1212(4) 0.0322(19) Uani 1 1 d . . . . .
H031 H 0.703215 0.325101 0.081970 0.039 Uiso 1 1 calc R U . . .
C032 C 0.6531(14) 0.7120(8) 0.4267(6) 0.078(4) Uani 1 1 d D . . . .
H03R H 0.586024 0.703708 0.396426 0.117 Uiso 1 1 calc R U . . .
H03S H 0.709069 0.676684 0.425169 0.117 Uiso 1 1 calc R U . . .
H03T H 0.683060 0.757945 0.421928 0.117 Uiso 1 1 calc R U . . .
C033 C 0.3661(10) 0.7003(7) 0.5971(5) 0.058(3) Uani 1 1 d D . . . .
H03O H 0.291346 0.718365 0.580360 0.087 Uiso 1 1 calc R U . . .
H03P H 0.408631 0.734491 0.623457 0.087 Uiso 1 1 calc R U . . .
H03Q H 0.360297 0.657277 0.617478 0.087 Uiso 1 1 calc R U . . .
C034 C 1.0739(11) 0.2645(7) 0.1929(6) 0.074(4) Uani 1 1 d D . . . .
H034 H 1.119393 0.252196 0.228920 0.088 Uiso 1 1 calc DR U . . .
C035 C 0.6232(15) 0.8320(6) 0.6532(6) 0.085(5) Uani 1 1 d D . . . .
H035 H 0.609880 0.872097 0.629983 0.102 Uiso 1 1 calc R U . . .
C036 C 0.7539(11) 0.4686(6) 0.8104(5) 0.056(3) Uani 1 1 d D . . . .
H03I H 0.684193 0.469237 0.780832 0.085 Uiso 1 1 calc R U . . .
H03J H 0.737216 0.467954 0.847609 0.085 Uiso 1 1 calc R U . . .
H03K H 0.796678 0.427096 0.806097 0.085 Uiso 1 1 calc R U . . .
C038 C 0.9343(9) 0.3762(7) 0.7157(4) 0.061(3) Uani 1 1 d D . . . .
H038 H 0.970142 0.409931 0.698049 0.073 Uiso 1 1 calc R U . . .
C03A C 0.327(4) 0.334(2) 0.1037(16) 0.047(13) Uiso 0.30(6) 1 d D . P B 1
H03X H 0.255944 0.356368 0.086764 0.071 Uiso 0.30(6) 1 calc R U P B 1
H03Y H 0.354179 0.349108 0.143000 0.071 Uiso 0.30(6) 1 calc R U P B 1
H H 0.316710 0.283411 0.102868 0.071 Uiso 0.30(6) 1 calc R U P B 1
C03F C 0.9928(15) 0.3459(9) 0.7660(5) 0.105(8) Uani 1 1 d D . . . .
H03F H 1.068397 0.358036 0.781785 0.126 Uiso 1 1 calc R U . . .
C03I C 0.9540(13) 0.5224(12) 0.8492(7) 0.108(6) Uani 1 1 d D . . . .
H03L H 0.989702 0.484489 0.833488 0.162 Uiso 1 1 calc R U . . .
H03M H 0.942328 0.508329 0.885852 0.162 Uiso 1 1 calc R U . . .
H03N H 1.002020 0.563385 0.854112 0.162 Uiso 1 1 calc R U . . .
C03N C 1.1369(13) 0.5287(13) 0.6496(10) 0.068(7) Uiso 0.62(4) 1 d D . P D 1
H03A H 1.163083 0.492022 0.628377 0.102 Uiso 0.62(4) 1 calc R U P D 1
H03B H 1.180351 0.527785 0.689060 0.102 Uiso 0.62(4) 1 calc R U P D 1
H03C H 1.146056 0.573764 0.632905 0.102 Uiso 0.62(4) 1 calc R U P D 1
O3 O 0.5243(13) 0.6670(8) 0.1128(7) 0.062(5) Uani 0.5 1 d D . P . .
H3A H 0.531809 0.709400 0.120403 0.093 Uiso 0.5 1 calc R U P . .
C0AA C 0.8250(9) 0.3584(5) 0.6909(4) 0.050(3) Uani 1 1 d D . . . .
C0 C 0.7735(15) 0.3098(5) 0.7180(4) 0.084(5) Uani 1 1 d D . . . .
H0 H 0.698232 0.297097 0.702172 0.101 Uiso 1 1 calc R U . . .
C1AA C 0.8321(16) 0.2801(7) 0.7682(5) 0.119(9) Uani 1 1 d D . . . .
H1AA H 0.796506 0.246400 0.786079 0.143 Uiso 1 1 calc R U . . .
C03G C 0.9406(15) 0.2982(8) 0.7927(6) 0.101(8) Uani 1 1 d D . . . .
H03G H 0.979071 0.278179 0.827606 0.121 Uiso 1 1 calc R U . . .
C2 C 0.8166(8) 0.4820(5) 0.3166(4) 0.041(2) Uiso 1 1 d D . . . .
H2A H 0.760268 0.519377 0.307983 0.049 Uiso 1 1 calc R U . . .
H2B H 0.887163 0.503743 0.337432 0.049 Uiso 1 1 calc R U . . .
O2 O 0.8339(8) 0.4585(5) 0.2625(4) 0.071(2) Uiso 1 1 d D . . . .
H2 H 0.900433 0.445924 0.266881 0.106 Uiso 1 1 calc R U . . .
C3 C 0.6701(8) 0.2949(6) 0.2104(4) 0.047(3) Uani 1 1 d D . . . .
H3 H 0.670805 0.340466 0.225152 0.057 Uiso 1 1 calc R U . . .
C02J C 0.6447(14) 0.1722(7) 0.2209(6) 0.084(5) Uani 1 1 d D . . . .
H02J H 0.628050 0.134266 0.242210 0.101 Uiso 1 1 calc R U . . .
C6 C 0.6674(18) 0.1626(8) 0.1689(6) 0.117(8) Uani 1 1 d D . . . .
H6 H 0.666394 0.117091 0.154053 0.141 Uiso 1 1 calc R U . . .
C7 C 0.6914(14) 0.2175(6) 0.1381(6) 0.090(6) Uani 1 1 d D . . . .
H7 H 0.707588 0.209447 0.102585 0.108 Uiso 1 1 calc R U . . .
O1 O 1.0407(7) 0.4973(6) 0.1517(5) 0.084(3) Uani 1 1 d D U . . .
C03O C 1.110(3) 0.569(2) 0.6102(16) 0.065(12) Uiso 0.38(4) 1 d . . P D 2
H03D H 1.062030 0.599527 0.582290 0.097 Uiso 0.38(4) 1 calc R U P D 2
H03E H 1.149964 0.537335 0.590941 0.097 Uiso 0.38(4) 1 calc R U P D 2
H03H H 1.162987 0.596902 0.637685 0.097 Uiso 0.38(4) 1 calc R U P D 2
C4A C 0.5266(19) 0.6279(9) 0.1645(7) 0.043(5) Uani 0.5 1 d D . P . .
H4AA H 0.487185 0.583925 0.154721 0.064 Uiso 0.5 1 calc R U P . .
H4AB H 0.490174 0.654949 0.188821 0.064 Uiso 0.5 1 calc R U P . .
H4AC H 0.604058 0.618752 0.184651 0.064 Uiso 0.5 1 calc R U P . .
C1A C 1.2209(17) 0.5382(9) 0.1454(11) 0.162(10) Uani 1 1 d D U . . .
H1AB H 1.206756 0.576073 0.169491 0.244 Uiso 1 1 calc R U . . .
H1AC H 1.204149 0.553802 0.106036 0.244 Uiso 1 1 calc R U . . .
H1AD H 1.299298 0.524407 0.157532 0.244 Uiso 1 1 calc R U . . .
S1A S 1.1508(4) 0.4798(3) 0.1503(4) 0.129(2) Uani 1 1 d D U . . .
O01U O 0.6291(8) 0.6264(6) -0.0499(4) 0.024(2) Uiso 0.5 1 d D . P . .
H01R H 0.614795 0.662087 -0.033419 0.036 Uiso 0.5 1 calc R U P . .
C5 C 0.7102(14) 0.6428(11) -0.0817(8) 0.042(4) Uiso 0.5 1 d D . P . .
H5A H 0.674581 0.641038 -0.122201 0.062 Uiso 0.5 1 calc R U P . .
H5B H 0.771159 0.609039 -0.072687 0.062 Uiso 0.5 1 calc R U P . .
H5C H 0.739928 0.689332 -0.071538 0.062 Uiso 0.5 1 calc R U P . .
O0 O 0.4252(16) 0.3303(15) 0.0626(8) 0.069(5) Uiso 0.70(6) 1 d D . P B 2
H0A H 0.435351 0.293071 0.046813 0.104 Uiso 0.70(6) 1 calc R U P B 2
C23 C 0.373(3) 0.3159(16) 0.1084(9) 0.085(8) Uiso 0.70(6) 1 d D . P B 2
H23A H 0.291759 0.312344 0.093237 0.128 Uiso 0.70(6) 1 calc R U P B 2
H23B H 0.389175 0.353381 0.136220 0.128 Uiso 0.70(6) 1 calc R U P B 2
H23C H 0.401185 0.272075 0.126580 0.128 Uiso 0.70(6) 1 calc R U P B 2
C24 C 0.7777(17) 0.4285(11) 0.3611(8) 0.098(5) Uiso 1 1 d . . . . .
H24A H 0.696255 0.425513 0.351776 0.146 Uiso 1 1 calc R U . . .
H24B H 0.804835 0.445860 0.399817 0.146 Uiso 1 1 calc R U . . .
H24C H 0.809043 0.382454 0.358197 0.146 Uiso 1 1 calc R U . . .
C4 C 1.204(2) 0.453(2) 0.2129(10) 0.188(12) Uani 1 1 d D U . . .
H4A H 1.149957 0.423585 0.225183 0.282 Uiso 1 1 calc R U . . .
H4B H 1.221618 0.493239 0.238394 0.282 Uiso 1 1 calc R U . . .
H4C H 1.271591 0.427095 0.213758 0.282 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N00C 2.087(7) . ?
Cr01 N00E 2.078(7) . ?
Cr01 N00F 2.050(8) . ?
Cr01 N00G 2.078(7) . ?
Cr01 N00H 2.073(7) . ?
Cr01 N00I 2.080(7) . ?
Cr02 N00K 2.083(8) . ?
Cr02 N00N 2.070(8) . ?
Cr02 N00P 2.097(7) . ?
Cr02 N00S 2.083(9) . ?
Cr02 N00V 2.075(8) . ?
Cr02 N01D 2.068(9) . ?
S07 O00L 1.501(9) . ?
S07 C036 1.717(11) . ?
S07 C03I 1.683(14) . ?
O00B H1 0.8400 . ?
O00B C033 1.460(10) . ?
N00C H00A 0.9100 . ?
N00C H00B 0.9100 . ?
N00C C01Q 1.484(10) . ?
O00D H4 0.8400 . ?
O00D C032 1.455(13) . ?
N00E H00C 0.9100 . ?
N00E H00D 0.9100 . ?
N00E C01B 1.504(10) . ?
N00F H00E 0.9100 . ?
N00F H00F 0.9100 . ?
N00F C01V 1.528(11) . ?
N00G H00G 0.9100 . ?
N00G H00H 0.9100 . ?
N00G C019 1.506(11) . ?
N00H H00I 0.9100 . ?
N00H H00J 0.9100 . ?
N00H C02N 1.505(11) . ?
N00I H00K 0.9100 . ?
N00I H00L 0.9100 . ?
N00I C01I 1.501(11) . ?
C00J C00R 1.377(9) . ?
C00J C01H 1.489(11) . ?
C00J C01Y 1.381(9) . ?
N00K H00M 0.9100 . ?
N00K H00N 0.9100 . ?
N00K C02R 1.488(13) . ?
C00M C01Q 1.501(11) . ?
C00M C01U 1.385(8) . ?
C00M C02X 1.390(8) . ?
N00N H00O 0.9100 . ?
N00N H00P 0.9100 . ?
N00N C01Z 1.505(11) . ?
C00O C00Q 1.366(13) . ?
C00O C00W 1.393(12) . ?
C00O C02N 1.497(12) . ?
N00P H00R 0.9100 . ?
N00P H00S 0.9100 . ?
N00P C02K 1.492(12) . ?
C00Q H00Q 0.9500 . ?
C00Q C01A 1.386(12) . ?
C00R H00T 0.9500 . ?
C00R C016 1.393(10) . ?
N00S H00U 0.9100 . ?
N00S H00V 0.9100 . ?
N00S C031 1.493(13) . ?
C00U C01V 1.511(12) . ?
C00U C029 1.378(8) . ?
C00U C02B 1.372(8) . ?
N00V H00X 0.9100 . ?
N00V H00Z 0.9100 . ?
N00V C01H 1.534(12) . ?
C00W H00W 0.9500 . ?
C00W C01L 1.371(14) . ?
C00X C01M 1.371(12) . ?
C00X C02A 1.497(14) . ?
C00X C02Q 1.377(12) . ?
C00Y H00Y 0.9500 . ?
C00Y C01N 1.395(12) . ?
C00Y C01W 1.366(13) . ?
C00Z H00 0.9500 . ?
C00Z C011 1.395(11) . ?
C00Z C01O 1.369(13) . ?
C010 H010 0.9500 . ?
C010 C01X 1.374(8) . ?
C010 C02F 1.378(9) . ?
C011 C01Z 1.511(12) . ?
C011 C025 1.392(11) . ?
O012 H012 0.8400 . ?
O012 C030 1.459(13) . ?
O013 H013 0.8400 . ?
O013 C03A 1.47(2) . ?
C014 H014 0.9500 . ?
C014 C01A 1.364(15) . ?
C014 C01L 1.391(14) . ?
C015 H015 0.9500 . ?
C015 C016 1.374(10) . ?
C015 C024 1.356(10) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C017 C01C 1.384(12) . ?
C017 C01R 1.377(12) . ?
C018 H018 0.9500 . ?
C018 C01G 1.367(14) . ?
C018 C02W 1.380(14) . ?
C019 H019 1.0000 . ?
C019 C01B 1.529(13) . ?
C019 C0AA 1.515(13) . ?
C01A H01A 0.9500 . ?
C01B H01B 1.0000 . ?
C01B C01R 1.536(12) . ?
C01C H01C 0.9500 . ?
C01C C01W 1.394(12) . ?
N01D H01D 0.9100 . ?
N01D H01E 0.9100 . ?
N01D C02A 1.484(12) . ?
C01E H01F 0.9500 . ?
C01E C026 1.371(9) . ?
C01E C02G 1.375(9) . ?
C01G H01G 0.9500 . ?
C01G C02Q 1.367(13) . ?
C01H H01H 1.0000 . ?
C01H C01Z 1.530(13) . ?
C01I H01I 1.0000 . ?
C01I C01Q 1.549(11) . ?
C01I C01S 1.496(12) . ?
C01J H01J 0.9500 . ?
C01J C028 1.414(13) . ?
C01J C02E 1.400(12) . ?
C01K H01K 0.9500 . ?
C01K C01U 1.379(8) . ?
C01K C02V 1.372(8) . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C02W 1.386(13) . ?
C01N H01N 0.9500 . ?
C01N C01R 1.368(12) . ?
C01O H01O 0.9500 . ?
C01O C02Z 1.389(15) . ?
C01P H01P 0.9500 . ?
C01P C3 1.374(9) . ?
C01P C02J 1.378(10) . ?
C01Q H01Q 1.0000 . ?
C01S C02P 1.375(8) . ?
C01S C02T 1.378(9) . ?
C01U H01U 0.9500 . ?
C01V H01V 1.0000 . ?
C01V C02N 1.543(11) . ?
C01W H01W 0.9500 . ?
C01X C026 1.376(9) . ?
C01X C02K 1.529(12) . ?
C01Y H01Y 0.9500 . ?
C01Y C024 1.383(9) . ?
C01Z H01Z 1.0000 . ?
C021 C027 1.416(12) . ?
C021 C02E 1.384(12) . ?
C021 C02R 1.512(12) . ?
C022 H022 0.9500 . ?
C022 C02M 1.368(9) . ?
C022 C02T 1.381(9) . ?
C023 H023 0.9500 . ?
C023 C029 1.374(8) . ?
C023 C02S 1.369(9) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C02H 1.368(13) . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C027 C034 1.243(9) . ?
C028 H028 0.9500 . ?
C028 C034 1.237(10) . ?
C029 H029 0.9500 . ?
C02A H02A 1.0000 . ?
C02A C02K 1.535(14) . ?
C02B H02B 0.9500 . ?
C02B C035 1.379(8) . ?
C02C C031 1.524(13) . ?
C02C C3 1.380(9) . ?
C02C C7 1.375(13) . ?
C02D H02D 0.9500 . ?
C02D C02V 1.382(9) . ?
C02D C02X 1.381(9) . ?
C02E H02E 0.9500 . ?
C02F H02F 0.9500 . ?
C02F C02G 1.366(9) . ?
C02G H02G 0.9500 . ?
C02H H02H 0.9500 . ?
C02H C02Z 1.384(15) . ?
C02K H02K 1.0000 . ?
C02M H02M 0.9500 . ?
C02M C02O 1.369(9) . ?
C02N H02N 1.0000 . ?
C02O H02O 0.9500 . ?
C02O C02P 1.370(9) . ?
C02P H02P 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02R H02R 1.0000 . ?
C02R C031 1.516(12) . ?
C02S H02S 0.9500 . ?
C02S C035 1.372(9) . ?
C02T H02T 0.9500 . ?
O02U H02U 0.8400 . ?
O02U H02C 0.8400 . ?
O02U C03N 1.437(11) . ?
O02U C03O 1.87(4) . ?
C02V H02V 0.9500 . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
C02Z H02Z 0.9500 . ?
C030 H03U 0.9800 . ?
C030 H03V 0.9800 . ?
C030 H03W 0.9800 . ?
C031 H031 1.0000 . ?
C032 H03R 0.9800 . ?
C032 H03S 0.9800 . ?
C032 H03T 0.9800 . ?
C033 H03O 0.9800 . ?
C033 H03P 0.9800 . ?
C033 H03Q 0.9800 . ?
C034 H034 0.9500 . ?
C035 H035 0.9500 . ?
C036 H03I 0.9800 . ?
C036 H03J 0.9800 . ?
C036 H03K 0.9800 . ?
C038 H038 0.9500 . ?
C038 C03F 1.390(10) . ?
C038 C0AA 1.384(10) . ?
C03A H03X 0.9800 . ?
C03A H03Y 0.9800 . ?
C03A H 0.9800 . ?
C03F H03F 0.9500 . ?
C03F C03G 1.379(10) . ?
C03I H03L 0.9800 . ?
C03I H03M 0.9800 . ?
C03I H03N 0.9800 . ?
C03N H03A 0.9800 . ?
C03N H03B 0.9800 . ?
C03N H03C 0.9800 . ?
O3 H3A 0.8400 . ?
O3 C4A 1.466(11) . ?
C0AA C0 1.390(10) . ?
C0 H0 0.9500 . ?
C0 C1AA 1.385(10) . ?
C1AA H1AA 0.9500 . ?
C1AA C03G 1.375(10) . ?
C03G H03G 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 O2 1.460(9) . ?
C2 C24 1.66(2) . ?
O2 H2 0.8400 . ?
C3 H3 0.9500 . ?
C02J H02J 0.9500 . ?
C02J C6 1.379(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.374(10) . ?
C7 H7 0.9500 . ?
O1 S1A 1.414(10) . ?
C03O H03D 0.9800 . ?
C03O H03E 0.9800 . ?
C03O H03H 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A H1AD 0.9800 . ?
C1A S1A 1.446(7) . ?
S1A C4 1.592(15) . ?
O01U H01R 0.8400 . ?
O01U C5 1.448(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O0 H0A 0.8400 . ?
O0 C23 1.455(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

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
N00E Cr01 N00C 91.0(3) . . ?
N00E Cr01 N00G 82.0(3) . . ?
N00E Cr01 N00I 97.9(3) . . ?
N00F Cr01 N00C 94.6(3) . . ?
N00F Cr01 N00E 171.0(3) . . ?
N00F Cr01 N00G 93.3(3) . . ?
N00F Cr01 N00H 82.3(3) . . ?
N00F Cr01 N00I 89.8(3) . . ?
N00G Cr01 N00C 169.8(3) . . ?
N00G Cr01 N00I 91.6(3) . . ?
N00H Cr01 N00C 91.8(3) . . ?
N00H Cr01 N00E 90.6(3) . . ?
N00H Cr01 N00G 95.6(3) . . ?
N00H Cr01 N00I 169.6(3) . . ?
N00I Cr01 N00C 82.0(3) . . ?
N00K Cr02 N00P 91.1(3) . . ?
N00N Cr02 N00K 95.2(3) . . ?
N00N Cr02 N00P 171.0(3) . . ?
N00N Cr02 N00S 90.6(3) . . ?
N00N Cr02 N00V 81.6(3) . . ?
N00S Cr02 N00K 80.8(3) . . ?
N00S Cr02 N00P 96.8(3) . . ?
N00V Cr02 N00K 172.4(3) . . ?
N00V Cr02 N00P 93.0(3) . . ?
N00V Cr02 N00S 92.3(3) . . ?
N01D Cr02 N00K 93.3(3) . . ?
N01D Cr02 N00N 92.1(3) . . ?
N01D Cr02 N00P 81.0(3) . . ?
N01D Cr02 N00S 173.7(3) . . ?
N01D Cr02 N00V 93.8(4) . . ?
O00L S07 C036 109.2(5) . . ?
O00L S07 C03I 106.2(8) . . ?
C03I S07 C036 101.8(9) . . ?
C033 O00B H1 109.5 . . ?
Cr01 N00C H00A 109.8 . . ?
Cr01 N00C H00B 109.8 . . ?
H00A N00C H00B 108.2 . . ?
C01Q N00C Cr01 109.4(5) . . ?
C01Q N00C H00A 109.8 . . ?
C01Q N00C H00B 109.8 . . ?
C032 O00D H4 109.5 . . ?
Cr01 N00E H00C 110.2 . . ?
Cr01 N00E H00D 110.2 . . ?
H00C N00E H00D 108.5 . . ?
C01B N00E Cr01 107.3(5) . . ?
C01B N00E H00C 110.2 . . ?
C01B N00E H00D 110.2 . . ?
Cr01 N00F H00E 109.7 . . ?
Cr01 N00F H00F 109.7 . . ?
H00E N00F H00F 108.2 . . ?
C01V N00F Cr01 109.9(5) . . ?
C01V N00F H00E 109.7 . . ?
C01V N00F H00F 109.7 . . ?
Cr01 N00G H00G 109.6 . . ?
Cr01 N00G H00H 109.6 . . ?
H00G N00G H00H 108.2 . . ?
C019 N00G Cr01 110.1(5) . . ?
C019 N00G H00G 109.6 . . ?
C019 N00G H00H 109.6 . . ?
Cr01 N00H H00I 109.5 . . ?
Cr01 N00H H00J 109.5 . . ?
H00I N00H H00J 108.1 . . ?
C02N N00H Cr01 110.7(5) . . ?
C02N N00H H00I 109.5 . . ?
C02N N00H H00J 109.5 . . ?
Cr01 N00I H00K 110.0 . . ?
Cr01 N00I H00L 110.0 . . ?
H00K N00I H00L 108.4 . . ?
C01I N00I Cr01 108.3(5) . . ?
C01I N00I H00K 110.0 . . ?
C01I N00I H00L 110.0 . . ?
C00R C00J C01H 118.3(7) . . ?
C00R C00J C01Y 117.8(8) . . ?
C01Y C00J C01H 123.9(7) . . ?
Cr02 N00K H00M 109.6 . . ?
Cr02 N00K H00N 109.6 . . ?
H00M N00K H00N 108.1 . . ?
C02R N00K Cr02 110.5(5) . . ?
C02R N00K H00M 109.6 . . ?
C02R N00K H00N 109.6 . . ?
C01U C00M C01Q 122.2(7) . . ?
C01U C00M C02X 118.9(8) . . ?
C02X C00M C01Q 118.9(7) . . ?
Cr02 N00N H00O 109.4 . . ?
Cr02 N00N H00P 109.4 . . ?
H00O N00N H00P 108.0 . . ?
C01Z N00N Cr02 111.3(5) . . ?
C01Z N00N H00O 109.4 . . ?
C01Z N00N H00P 109.4 . . ?
C00Q C00O C00W 118.8(8) . . ?
C00Q C00O C02N 119.4(8) . . ?
C00W C00O C02N 121.8(8) . . ?
Cr02 N00P H00R 109.7 . . ?
Cr02 N00P H00S 109.7 . . ?
H00R N00P H00S 108.2 . . ?
C02K N00P Cr02 109.7(6) . . ?
C02K N00P H00R 109.7 . . ?
C02K N00P H00S 109.7 . . ?
C00O C00Q H00Q 119.5 . . ?
C00O C00Q C01A 121.0(9) . . ?
C01A C00Q H00Q 119.5 . . ?
C00J C00R H00T 119.4 . . ?
C00J C00R C016 121.3(9) . . ?
C016 C00R H00T 119.4 . . ?
Cr02 N00S H00U 109.4 . . ?
Cr02 N00S H00V 109.4 . . ?
H00U N00S H00V 108.0 . . ?
C031 N00S Cr02 110.9(5) . . ?
C031 N00S H00U 109.4 . . ?
C031 N00S H00V 109.4 . . ?
C029 C00U C01V 118.3(7) . . ?
C02B C00U C01V 123.4(7) . . ?
C02B C00U C029 118.2(9) . . ?
Cr02 N00V H00X 109.3 . . ?
Cr02 N00V H00Z 109.3 . . ?
H00X N00V H00Z 108.0 . . ?
C01H N00V Cr02 111.4(5) . . ?
C01H N00V H00X 109.3 . . ?
C01H N00V H00Z 109.3 . . ?
C00O C00W H00W 119.7 . . ?
C01L C00W C00O 120.6(9) . . ?
C01L C00W H00W 119.7 . . ?
C01M C00X C02A 123.0(9) . . ?
C01M C00X C02Q 116.6(9) . . ?
C02Q C00X C02A 120.4(8) . . ?
C01N C00Y H00Y 119.7 . . ?
C01W C00Y H00Y 119.7 . . ?
C01W C00Y C01N 120.5(9) . . ?
C011 C00Z H00 119.9 . . ?
C01O C00Z H00 119.9 . . ?
C01O C00Z C011 120.2(10) . . ?
C01X C010 H010 119.6 . . ?
C01X C010 C02F 120.8(10) . . ?
C02F C010 H010 119.6 . . ?
C00Z C011 C01Z 122.1(8) . . ?
C025 C011 C00Z 119.4(9) . . ?
C025 C011 C01Z 118.5(8) . . ?
C030 O012 H012 109.5 . . ?
C03A O013 H013 109.5 . . ?
C01A C014 H014 120.1 . . ?
C01A C014 C01L 119.8(9) . . ?
C01L C014 H014 120.1 . . ?
C016 C015 H015 120.0 . . ?
C024 C015 H015 120.0 . . ?
C024 C015 C016 119.9(9) . . ?
C00R C016 H016 120.3 . . ?
C015 C016 C00R 119.4(9) . . ?
C015 C016 H016 120.3 . . ?
C01C C017 H017 120.1 . . ?
C01R C017 H017 120.1 . . ?
C01R C017 C01C 119.8(9) . . ?
C01G C018 H018 121.0 . . ?
C01G C018 C02W 117.9(11) . . ?
C02W C018 H018 121.0 . . ?
N00G C019 H019 108.4 . . ?
N00G C019 C01B 105.3(7) . . ?
N00G C019 C0AA 111.9(7) . . ?
C01B C019 H019 108.4 . . ?
C0AA C019 H019 108.4 . . ?
C0AA C019 C01B 114.3(8) . . ?
C00Q C01A H01A 120.0 . . ?
C014 C01A C00Q 120.0(10) . . ?
C014 C01A H01A 120.0 . . ?
N00E C01B C019 105.4(7) . . ?
N00E C01B H01B 108.4 . . ?
N00E C01B C01R 111.9(7) . . ?
C019 C01B H01B 108.4 . . ?
C019 C01B C01R 114.2(7) . . ?
C01R C01B H01B 108.4 . . ?
C017 C01C H01C 119.5 . . ?
C017 C01C C01W 121.0(9) . . ?
C01W C01C H01C 119.5 . . ?
Cr02 N01D H01D 109.1 . . ?
Cr02 N01D H01E 109.1 . . ?
H01D N01D H01E 107.8 . . ?
C02A N01D Cr02 112.5(6) . . ?
C02A N01D H01D 109.1 . . ?
C02A N01D H01E 109.1 . . ?
C026 C01E H01F 119.4 . . ?
C026 C01E C02G 121.3(11) . . ?
C02G C01E H01F 119.4 . . ?
C018 C01G H01G 119.6 . . ?
C018 C01G C02Q 120.8(10) . . ?
C02Q C01G H01G 119.6 . . ?
C00J C01H N00V 111.4(7) . . ?
C00J C01H H01H 107.7 . . ?
C00J C01H C01Z 115.3(7) . . ?
N00V C01H H01H 107.7 . . ?
C01Z C01H N00V 106.7(7) . . ?
C01Z C01H H01H 107.7 . . ?
N00I C01I H01I 107.2 . . ?
N00I C01I C01Q 104.9(6) . . ?
C01Q C01I H01I 107.2 . . ?
C01S C01I N00I 115.3(7) . . ?
C01S C01I H01I 107.2 . . ?
C01S C01I C01Q 114.5(7) . . ?
C028 C01J H01J 122.1 . . ?
C02E C01J H01J 122.1 . . ?
C02E C01J C028 115.7(10) . . ?
C01U C01K H01K 120.2 . . ?
C02V C01K H01K 120.2 . . ?
C02V C01K C01U 119.7(9) . . ?
C00W C01L C014 119.8(9) . . ?
C00W C01L H01L 120.1 . . ?
C014 C01L H01L 120.1 . . ?
C00X C01M H01M 119.2 . . ?
C00X C01M C02W 121.6(10) . . ?
C02W C01M H01M 119.2 . . ?
C00Y C01N H01N 119.7 . . ?
C01R C01N C00Y 120.6(9) . . ?
C01R C01N H01N 119.7 . . ?
C00Z C01O H01O 120.7 . . ?
C00Z C01O C02Z 118.5(11) . . ?
C02Z C01O H01O 120.7 . . ?
C3 C01P H01P 118.7 . . ?
C3 C01P C02J 122.5(11) . . ?
C02J C01P H01P 118.7 . . ?
N00C C01Q C00M 112.3(6) . . ?
N00C C01Q C01I 105.6(6) . . ?
N00C C01Q H01Q 107.8 . . ?
C00M C01Q C01I 115.2(6) . . ?
C00M C01Q H01Q 107.8 . . ?
C01I C01Q H01Q 107.8 . . ?
C017 C01R C01B 123.0(8) . . ?
C01N C01R C017 119.5(8) . . ?
C01N C01R C01B 117.5(8) . . ?
C02P C01S C01I 119.7(8) . . ?
C02P C01S C02T 117.2(9) . . ?
C02T C01S C01I 123.1(7) . . ?
C00M C01U H01U 119.6 . . ?
C01K C01U C00M 120.7(8) . . ?
C01K C01U H01U 119.6 . . ?
N00F C01V H01V 108.5 . . ?
N00F C01V C02N 105.4(7) . . ?
C00U C01V N00F 109.8(7) . . ?
C00U C01V H01V 108.5 . . ?
C00U C01V C02N 115.8(7) . . ?
C02N C01V H01V 108.5 . . ?
C00Y C01W C01C 118.5(8) . . ?
C00Y C01W H01W 120.7 . . ?
C01C C01W H01W 120.7 . . ?
C010 C01X C026 118.9(9) . . ?
C010 C01X C02K 119.6(8) . . ?
C026 C01X C02K 121.4(7) . . ?
C00J C01Y H01Y 119.5 . . ?
C00J C01Y C024 121.0(9) . . ?
C024 C01Y H01Y 119.5 . . ?
N00N C01Z C011 111.9(7) . . ?
N00N C01Z C01H 106.9(7) . . ?
N00N C01Z H01Z 108.2 . . ?
C011 C01Z C01H 113.3(7) . . ?
C011 C01Z H01Z 108.2 . . ?
C01H C01Z H01Z 108.2 . . ?
C027 C021 C02R 121.5(8) . . ?
C02E C021 C027 116.3(9) . . ?
C02E C021 C02R 122.2(8) . . ?
C02M C022 H022 120.0 . . ?
C02M C022 C02T 119.9(11) . . ?
C02T C022 H022 120.0 . . ?
C029 C023 H023 119.9 . . ?
C02S C023 H023 119.9 . . ?
C02S C023 C029 120.2(10) . . ?
C015 C024 C01Y 120.5(9) . . ?
C015 C024 H024 119.7 . . ?
C01Y C024 H024 119.7 . . ?
C011 C025 H025 119.2 . . ?
C02H C025 C011 121.7(10) . . ?
C02H C025 H025 119.2 . . ?
C01E C026 C01X 119.8(10) . . ?
C01E C026 H026 120.1 . . ?
C01X C026 H026 120.1 . . ?
C021 C027 H027 120.1 . . ?
C034 C027 C021 119.9(11) . . ?
C034 C027 H027 120.1 . . ?
C01J C028 H028 119.9 . . ?
C034 C028 C01J 120.2(11) . . ?
C034 C028 H028 119.9 . . ?
C00U C029 H029 119.4 . . ?
C023 C029 C00U 121.1(10) . . ?
C023 C029 H029 119.4 . . ?
C00X C02A H02A 107.2 . . ?
C00X C02A C02K 114.6(7) . . ?
N01D C02A C00X 113.1(8) . . ?
N01D C02A H02A 107.2 . . ?
N01D C02A C02K 107.1(8) . . ?
C02K C02A H02A 107.2 . . ?
C00U C02B H02B 119.6 . . ?
C00U C02B C035 120.7(10) . . ?
C035 C02B H02B 119.6 . . ?
C3 C02C C031 122.3(9) . . ?
C7 C02C C031 118.4(8) . . ?
C7 C02C C3 119.3(10) . . ?
C02V C02D H02D 120.3 . . ?
C02X C02D H02D 120.3 . . ?
C02X C02D C02V 119.4(9) . . ?
C01J C02E H02E 119.9 . . ?
C021 C02E C01J 120.3(9) . . ?
C021 C02E H02E 119.9 . . ?
C010 C02F H02F 119.9 . . ?
C02G C02F C010 120.3(11) . . ?
C02G C02F H02F 119.9 . . ?
C01E C02G H02G 120.6 . . ?
C02F C02G C01E 118.8(11) . . ?
C02F C02G H02G 120.6 . . ?
C025 C02H H02H 121.4 . . ?
C025 C02H C02Z 117.3(11) . . ?
C02Z C02H H02H 121.4 . . ?
N00P C02K C01X 111.8(8) . . ?
N00P C02K C02A 106.9(7) . . ?
N00P C02K H02K 107.5 . . ?
C01X C02K C02A 115.3(8) . . ?
C01X C02K H02K 107.5 . . ?
C02A C02K H02K 107.5 . . ?
C022 C02M H02M 119.9 . . ?
C022 C02M C02O 120.2(11) . . ?
C02O C02M H02M 119.9 . . ?
N00H C02N C01V 105.8(6) . . ?
N00H C02N H02N 107.7 . . ?
C00O C02N N00H 111.8(7) . . ?
C00O C02N C01V 115.8(7) . . ?
C00O C02N H02N 107.7 . . ?
C01V C02N H02N 107.7 . . ?
C02M C02O H02O 120.5 . . ?
C02M C02O C02P 118.9(11) . . ?
C02P C02O H02O 120.5 . . ?
C01S C02P H02P 118.6 . . ?
C02O C02P C01S 122.7(10) . . ?
C02O C02P H02P 118.6 . . ?
C00X C02Q H02Q 118.8 . . ?
C01G C02Q C00X 122.5(10) . . ?
C01G C02Q H02Q 118.8 . . ?
N00K C02R C021 111.2(7) . . ?
N00K C02R H02R 108.1 . . ?
N00K C02R C031 106.7(7) . . ?
C021 C02R H02R 108.1 . . ?
C021 C02R C031 114.6(8) . . ?
C031 C02R H02R 108.1 . . ?
C023 C02S H02S 120.4 . . ?
C023 C02S C035 119.1(10) . . ?
C035 C02S H02S 120.4 . . ?
C01S C02T C022 121.1(10) . . ?
C01S C02T H02T 119.4 . . ?
C022 C02T H02T 119.4 . . ?
C03N O02U H02U 109.5 . . ?
C03O O02U H02C 109.5 . . ?
C01K C02V C02D 120.7(9) . . ?
C01K C02V H02V 119.6 . . ?
C02D C02V H02V 119.6 . . ?
C018 C02W C01M 120.6(11) . . ?
C018 C02W H02W 119.7 . . ?
C01M C02W H02W 119.7 . . ?
C00M C02X H02X 119.8 . . ?
C02D C02X C00M 120.5(9) . . ?
C02D C02X H02X 119.8 . . ?
C01O C02Z H02Z 118.5 . . ?
C02H C02Z C01O 122.9(11) . . ?
C02H C02Z H02Z 118.5 . . ?
O012 C030 H03U 109.5 . . ?
O012 C030 H03V 109.5 . . ?
O012 C030 H03W 109.5 . . ?
H03U C030 H03V 109.5 . . ?
H03U C030 H03W 109.5 . . ?
H03V C030 H03W 109.5 . . ?
N00S C031 C02C 111.6(7) . . ?
N00S C031 C02R 106.7(7) . . ?
N00S C031 H031 107.8 . . ?
C02C C031 H031 107.8 . . ?
C02R C031 C02C 115.0(8) . . ?
C02R C031 H031 107.8 . . ?
O00D C032 H03R 109.5 . . ?
O00D C032 H03S 109.5 . . ?
O00D C032 H03T 109.5 . . ?
H03R C032 H03S 109.5 . . ?
H03R C032 H03T 109.5 . . ?
H03S C032 H03T 109.5 . . ?
O00B C033 H03O 109.5 . . ?
O00B C033 H03P 109.5 . . ?
O00B C033 H03Q 109.5 . . ?
H03O C033 H03P 109.5 . . ?
H03O C033 H03Q 109.5 . . ?
H03P C033 H03Q 109.5 . . ?
C027 C034 H034 116.2 . . ?
C028 C034 C027 127.5(13) . . ?
C028 C034 H034 116.2 . . ?
C02B C035 H035 119.8 . . ?
C02S C035 C02B 120.4(11) . . ?
C02S C035 H035 119.8 . . ?
S07 C036 H03I 109.5 . . ?
S07 C036 H03J 109.5 . . ?
S07 C036 H03K 109.5 . . ?
H03I C036 H03J 109.5 . . ?
H03I C036 H03K 109.5 . . ?
H03J C036 H03K 109.5 . . ?
C03F C038 H038 119.2 . . ?
C0AA C038 H038 119.2 . . ?
C0AA C038 C03F 121.5(13) . . ?
O013 C03A H03X 109.5 . . ?
O013 C03A H03Y 109.5 . . ?
O013 C03A H 109.5 . . ?
H03X C03A H03Y 109.5 . . ?
H03X C03A H 109.5 . . ?
H03Y C03A H 109.5 . . ?
C038 C03F H03F 120.2 . . ?
C03G C03F C038 119.7(14) . . ?
C03G C03F H03F 120.2 . . ?
S07 C03I H03L 109.5 . . ?
S07 C03I H03M 109.5 . . ?
S07 C03I H03N 109.5 . . ?
H03L C03I H03M 109.5 . . ?
H03L C03I H03N 109.5 . . ?
H03M C03I H03N 109.5 . . ?
O02U C03N H03A 109.5 . . ?
O02U C03N H03B 109.5 . . ?
O02U C03N H03C 109.5 . . ?
H03A C03N H03B 109.5 . . ?
H03A C03N H03C 109.5 . . ?
H03B C03N H03C 109.5 . . ?
C4A O3 H3A 109.5 . . ?
C038 C0AA C019 122.4(8) . . ?
C038 C0AA C0 118.3(11) . . ?
C0 C0AA C019 119.2(9) . . ?
C0AA C0 H0 120.0 . . ?
C1AA C0 C0AA 120.0(13) . . ?
C1AA C0 H0 120.0 . . ?
C0 C1AA H1AA 119.3 . . ?
C03G C1AA C0 121.4(14) . . ?
C03G C1AA H1AA 119.3 . . ?
C03F C03G H03G 120.4 . . ?
C1AA C03G C03F 119.1(14) . . ?
C1AA C03G H03G 120.4 . . ?
H2A C2 H2B 106.7 . . ?
O2 C2 H2A 106.8 . . ?
O2 C2 H2B 106.8 . . ?
O2 C2 C24 122.0(11) . . ?
C24 C2 H2A 106.8 . . ?
C24 C2 H2B 106.8 . . ?
C2 O2 H2 109.5 . . ?
C01P C3 C02C 119.2(10) . . ?
C01P C3 H3 120.4 . . ?
C02C C3 H3 120.4 . . ?
C01P C02J H02J 121.5 . . ?
C01P C02J C6 117.1(13) . . ?
C6 C02J H02J 121.5 . . ?
C02J C6 H6 119.3 . . ?
C7 C6 C02J 121.4(14) . . ?
C7 C6 H6 119.3 . . ?
C02C C7 H7 119.8 . . ?
C6 C7 C02C 120.4(12) . . ?
C6 C7 H7 119.8 . . ?
O02U C03O H03D 109.5 . . ?
O02U C03O H03E 109.5 . . ?
O02U C03O H03H 109.5 . . ?
H03D C03O H03E 109.5 . . ?
H03D C03O H03H 109.5 . . ?
H03E C03O H03H 109.5 . . ?
O3 C4A H4AA 109.5 . . ?
O3 C4A H4AB 109.5 . . ?
O3 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
H1AB C1A H1AD 109.5 . . ?
H1AC C1A H1AD 109.5 . . ?
S1A C1A H1AB 109.5 . . ?
S1A C1A H1AC 109.5 . . ?
S1A C1A H1AD 109.5 . . ?
O1 S1A C1A 114.7(11) . . ?
O1 S1A C4 102.8(13) . . ?
C1A S1A C4 102.5(16) . . ?
C5 O01U H01R 109.5 . . ?
O01U C5 H5A 109.5 . . ?
O01U C5 H5B 109.5 . . ?
O01U C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C23 O0 H0A 109.5 . . ?
O0 C23 H23A 109.5 . . ?
O0 C23 H23B 109.5 . . ?
O0 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2 C24 H24A 109.5 . . ?
C2 C24 H24B 109.5 . . ?
C2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S1A C4 H4A 109.5 . . ?
S1A C4 H4B 109.5 . . ?
S1A C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N00V H00Z O3 0.91 1.89 2.782(16) 165.5 . yes
N01D H01E O01U 0.91 1.93 2.816(13) 165.6 . yes

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 N00C C01Q C00M 169.5(5) . . . . ?
Cr01 N00C C01Q C01I 43.1(7) . . . . ?
Cr01 N00E C01B C019 49.9(7) . . . . ?
Cr01 N00E C01B C01R 174.6(6) . . . . ?
Cr01 N00F C01V C00U 169.6(5) . . . . ?
Cr01 N00F C01V C02N 44.3(7) . . . . ?
Cr01 N00G C019 C01B 39.9(8) . . . . ?
Cr01 N00G C019 C0AA 164.5(6) . . . . ?
Cr01 N00H C02N C00O 167.6(5) . . . . ?
Cr01 N00H C02N C01V 40.7(7) . . . . ?
Cr01 N00I C01I C01Q 46.9(7) . . . . ?
Cr01 N00I C01I C01S 173.8(6) . . . . ?
Cr02 N00K C02R C021 168.3(6) . . . . ?
Cr02 N00K C02R C031 42.7(8) . . . . ?
Cr02 N00N C01Z C011 166.9(6) . . . . ?
Cr02 N00N C01Z C01H 42.4(8) . . . . ?
Cr02 N00P C02K C01X 170.3(6) . . . . ?
Cr02 N00P C02K C02A 43.3(8) . . . . ?
Cr02 N00S C031 C02C 166.6(6) . . . . ?
Cr02 N00S C031 C02R 40.2(8) . . . . ?
Cr02 N00V C01H C00J 163.6(6) . . . . ?
Cr02 N00V C01H C01Z 37.0(8) . . . . ?
Cr02 N01D C02A C00X 163.8(6) . . . . ?
Cr02 N01D C02A C02K 36.5(8) . . . . ?
N00E C01B C01R C017 -80.2(10) . . . . ?
N00E C01B C01R C01N 99.9(9) . . . . ?
N00F C01V C02N N00H -54.5(8) . . . . ?
N00F C01V C02N C00O -179.0(7) . . . . ?
N00G C019 C01B N00E -58.7(9) . . . . ?
N00G C019 C01B C01R 178.1(7) . . . . ?
N00G C019 C0AA C038 -77.3(12) . . . . ?
N00G C019 C0AA C0 98.3(10) . . . . ?
N00I C01I C01Q N00C -59.1(8) . . . . ?
N00I C01I C01Q C00M 176.4(7) . . . . ?
N00I C01I C01S C02P 115.1(10) . . . . ?
N00I C01I C01S C02T -63.9(12) . . . . ?
C00J C00R C016 C015 -2.7(14) . . . . ?
C00J C01H C01Z N00N -174.8(7) . . . . ?
C00J C01H C01Z C011 61.5(10) . . . . ?
C00J C01Y C024 C015 -1.3(16) . . . . ?
N00K C02R C031 N00S -53.6(9) . . . . ?
N00K C02R C031 C02C -177.9(7) . . . . ?
C00O C00Q C01A C014 3.3(18) . . . . ?
C00O C00W C01L C014 1.5(14) . . . . ?
C00Q C00O C00W C01L -0.2(13) . . . . ?
C00Q C00O C02N N00H 93.3(10) . . . . ?
C00Q C00O C02N C01V -145.4(8) . . . . ?
C00R C00J C01H N00V 94.2(10) . . . . ?
C00R C00J C01H C01Z -144.1(8) . . . . ?
C00R C00J C01Y C024 0.9(14) . . . . ?
C00U C01V C02N N00H -176.1(7) . . . . ?
C00U C01V C02N C00O 59.4(10) . . . . ?
C00U C02B C035 C02S 3(3) . . . . ?
N00V C01H C01Z N00N -50.6(9) . . . . ?
N00V C01H C01Z C011 -174.3(7) . . . . ?
C00W C00O C00Q C01A -2.2(15) . . . . ?
C00W C00O C02N N00H -83.5(10) . . . . ?
C00W C00O C02N C01V 37.8(11) . . . . ?
C00X C01M C02W C018 1.4(16) . . . . ?
C00X C02A C02K N00P -178.1(7) . . . . ?
C00X C02A C02K C01X 57.0(11) . . . . ?
C00Y C01N C01R C017 -0.7(12) . . . . ?
C00Y C01N C01R C01B 179.2(8) . . . . ?
C00Z C011 C01Z N00N -58.1(11) . . . . ?
C00Z C011 C01Z C01H 62.8(11) . . . . ?
C00Z C011 C025 C02H -0.9(15) . . . . ?
C00Z C01O C02Z C02H -3(2) . . . . ?
C010 C01X C026 C01E -2.0(15) . . . . ?
C010 C01X C02K N00P 104.0(10) . . . . ?
C010 C01X C02K C02A -133.7(9) . . . . ?
C010 C02F C02G C01E 0.4(19) . . . . ?
C011 C00Z C01O C02Z 1.2(16) . . . . ?
C011 C025 C02H C02Z -0.6(19) . . . . ?
C016 C015 C024 C01Y -0.4(17) . . . . ?
C017 C01C C01W C00Y -0.5(15) . . . . ?
C018 C01G C02Q C00X 0.6(19) . . . . ?
C019 C01B C01R C017 39.5(12) . . . . ?
C019 C01B C01R C01N -140.5(8) . . . . ?
C019 C0AA C0 C1AA -176.6(10) . . . . ?
C01A C014 C01L C00W -0.4(17) . . . . ?
C01B C019 C0AA C038 42.2(13) . . . . ?
C01B C019 C0AA C0 -142.2(9) . . . . ?
C01C C017 C01R C01B -178.7(8) . . . . ?
C01C C017 C01R C01N 1.3(13) . . . . ?
N01D C02A C02K N00P -51.7(9) . . . . ?
N01D C02A C02K C01X -176.6(8) . . . . ?
C01G C018 C02W C01M -2.9(17) . . . . ?
C01H C00J C00R C016 -178.2(9) . . . . ?
C01H C00J C01Y C024 -179.9(9) . . . . ?
C01I C01S C02P C02O -179.4(11) . . . . ?
C01I C01S C02T C022 179.8(11) . . . . ?
C01J C028 C034 C027 -3(2) . . . . ?
C01L C014 C01A C00Q -1.9(18) . . . . ?
C01M C00X C02A N01D -66.4(11) . . . . ?
C01M C00X C02A C02K 56.8(12) . . . . ?
C01M C00X C02Q C01G -2.1(16) . . . . ?
C01N C00Y C01W C01C 1.1(15) . . . . ?
C01O C00Z C011 C01Z 178.2(10) . . . . ?
C01O C00Z C011 C025 0.6(13) . . . . ?
C01P C02J C6 C7 0(2) . . . . ?
C01Q C00M C01U C01K 177.3(9) . . . . ?
C01Q C00M C02X C02D -179.3(12) . . . . ?
C01Q C01I C01S C02P -122.9(9) . . . . ?
C01Q C01I C01S C02T 58.0(13) . . . . ?
C01R C017 C01C C01W -0.7(15) . . . . ?
C01S C01I C01Q N00C 173.5(7) . . . . ?
C01S C01I C01Q C00M 48.9(10) . . . . ?
C01U C00M C01Q N00C -76.0(10) . . . . ?
C01U C00M C01Q C01I 45.0(11) . . . . ?
C01U C00M C02X C02D -1.8(17) . . . . ?
C01U C01K C02V C02D 1(2) . . . . ?
C01V C00U C029 C023 -178.0(9) . . . . ?
C01V C00U C02B C035 177.1(13) . . . . ?
C01W C00Y C01N C01R -0.5(14) . . . . ?
C01X C010 C02F C02G -0.7(15) . . . . ?
C01Y C00J C00R C016 1.1(13) . . . . ?
C01Y C00J C01H N00V -85.0(11) . . . . ?
C01Y C00J C01H C01Z 36.7(12) . . . . ?
C01Z C011 C025 C02H -178.6(10) . . . . ?
C021 C027 C034 C028 3(2) . . . . ?
C021 C02R C031 N00S -177.1(8) . . . . ?
C021 C02R C031 C02C 58.6(11) . . . . ?
C022 C02M C02O C02P -1(3) . . . . ?
C023 C02S C035 C02B -5(2) . . . . ?
C024 C015 C016 C00R 2.3(16) . . . . ?
C025 C011 C01Z N00N 119.6(9) . . . . ?
C025 C011 C01Z C01H -119.5(9) . . . . ?
C025 C02H C02Z C01O 3(2) . . . . ?
C026 C01E C02G C02F -1(2) . . . . ?
C026 C01X C02K N00P -73.0(12) . . . . ?
C026 C01X C02K C02A 49.3(12) . . . . ?
C027 C021 C02E C01J 0.6(14) . . . . ?
C027 C021 C02R N00K 125.8(9) . . . . ?
C027 C021 C02R C031 -113.1(10) . . . . ?
C028 C01J C02E C021 -0.6(15) . . . . ?
C029 C00U C01V N00F 86.7(9) . . . . ?
C029 C00U C01V C02N -154.2(8) . . . . ?
C029 C00U C02B C035 -0.1(19) . . . . ?
C029 C023 C02S C035 3.9(19) . . . . ?
C02A C00X C01M C02W 179.0(10) . . . . ?
C02A C00X C02Q C01G 180.0(10) . . . . ?
C02B C00U C01V N00F -90.5(11) . . . . ?
C02B C00U C01V C02N 28.6(13) . . . . ?
C02B C00U C029 C023 -0.7(14) . . . . ?
C02E C01J C028 C034 1.7(18) . . . . ?
C02E C021 C027 C034 -1.8(14) . . . . ?
C02E C021 C02R N00K -53.7(12) . . . . ?
C02E C021 C02R C031 67.4(12) . . . . ?
C02F C010 C01X C026 1.5(13) . . . . ?
C02F C010 C01X C02K -175.5(9) . . . . ?
C02G C01E C026 C01X 1.7(19) . . . . ?
C02K C01X C026 C01E 175.0(10) . . . . ?
C02M C022 C02T C01S -2(2) . . . . ?
C02M C02O C02P C01S 1(2) . . . . ?
C02N C00O C00Q C01A -179.0(9) . . . . ?
C02N C00O C00W C01L 176.6(9) . . . . ?
C02P C01S C02T C022 0.8(18) . . . . ?
C02Q C00X C01M C02W 1.1(14) . . . . ?
C02Q C00X C02A N01D 111.4(10) . . . . ?
C02Q C00X C02A C02K -125.4(10) . . . . ?
C02R C021 C027 C034 178.7(11) . . . . ?
C02R C021 C02E C01J -179.9(9) . . . . ?
C02S C023 C029 C00U -1.3(14) . . . . ?
C02T C01S C02P C02O -0.3(15) . . . . ?
C02T C022 C02M C02O 2(3) . . . . ?
C02V C01K C01U C00M 0.6(15) . . . . ?
C02V C02D C02X C00M 3(2) . . . . ?
C02W C018 C01G C02Q 2.0(18) . . . . ?
C02X C00M C01Q N00C 101.4(10) . . . . ?
C02X C00M C01Q C01I -137.6(9) . . . . ?
C02X C00M C01U C01K -0.1(13) . . . . ?
C02X C02D C02V C01K -3(3) . . . . ?
C031 C02C C3 C01P 177.4(9) . . . . ?
C031 C02C C7 C6 -176.9(12) . . . . ?
C038 C03F C03G C1AA 2(2) . . . . ?
C038 C0AA C0 C1AA -0.8(15) . . . . ?
C03F C038 C0AA C019 176.8(11) . . . . ?
C03F C038 C0AA C0 1.1(18) . . . . ?
C0AA C019 C01B N00E 178.1(7) . . . . ?
C0AA C019 C01B C01R 54.9(10) . . . . ?
C0AA C038 C03F C03G -2(2) . . . . ?
C0AA C0 C1AA C03G 1.0(17) . . . . ?
C0 C1AA C03G C03F -2(2) . . . . ?
C3 C01P C02J C6 1(2) . . . . ?
C3 C02C C031 N00S -44.4(11) . . . . ?
C3 C02C C031 C02R 77.3(11) . . . . ?
C3 C02C C7 C6 1.0(17) . . . . ?
C02J C01P C3 C02C -0.4(17) . . . . ?
C02J C6 C7 C02C -1(2) . . . . ?
C7 C02C C031 N00S 133.5(11) . . . . ?
C7 C02C C031 C02R -104.8(11) . . . . ?
C7 C02C C3 C01P -0.5(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.116 -0.040 0.683 52.6 12.3 ?
2 -0.152 0.039 0.191 33.0 7.7 ?
3 0.116 0.460 0.317 52.6 12.3 ?
4 0.152 0.539 0.809 33.0 7.8 ?
5 0.388 0.300 0.690 149.7 59.4 ?
6 0.260 0.848 0.550 8.8 0.6 ?
7 0.612 0.800 0.310 149.7 59.4 ?
8 0.740 0.348 0.450 8.8 0.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
