# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_cu_wv3140x_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2496012'
loop_
_audit_author_name
_audit_author_address
'Dr. Wen Zhou'
;University of Calgary
Canada
;
_audit_update_record             
;
2025-10-16 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_audit_creation_date             2025-10-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H40 Cr N3 O4, C2 H3 N'
_chemical_formula_sum            'C32 H43 Cr N4 O4'
_chemical_formula_weight         599.70
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1907(8)
_cell_length_b                   11.4050(8)
_cell_length_c                   13.4108(9)
_cell_angle_alpha                87.716(4)
_cell_angle_beta                 69.856(4)
_cell_angle_gamma                82.009(4)
_cell_volume                     1591.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      63.83
_cell_measurement_theta_min      3.91
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.282
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.3372
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       black
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.943
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41724
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        64.605
_diffrn_reflns_theta_max         64.605
_diffrn_reflns_theta_min         4.246
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4863
_reflns_number_total             5177
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5177
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0725
_refine_ls_restrained_S_all      1.147
_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)+(0.0788P)²+3.8594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2120
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C25 \\sim C27 \\sim C30 \\sim C28 \\sim C31 \\sim C32 \\sim C33 \\sim C4:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Rigid body (RIGU) restrains
 C25, C27, C30, C28, C31, C32, C33, C4, C35, C36, N7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(H26C)=Sof(H26D)=Sof(H29C)=Sof(H29D)=Sof(C25)=Sof(H25)=Sof(C30)=Sof(H30)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C31)=Sof(H31A)=Sof(H31B)=1-FVAR(1)
 Sof(H26A)=Sof(H26B)=Sof(H29A)=Sof(H29B)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C34)=Sof(H34A)=Sof(H34B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C25(H25), C30(H30), C32(H32), C33(H33)
5.b Secondary CH2 refined with riding coordinates:
 C26(H26C,H26D), C26(H26A,H26B), C29(H29C,H29D), C29(H29A,H29B), C27(H27A,
 H27B), C31(H31A,H31B), C28(H28A,H28B), C34(H34A,H34B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C7(H7), C13(H13), C15(H15), C17(H17)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C36(H36A,H36B,H36C)
;
_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
Cr1 Cr 0.18365(7) 0.28507(6) 0.56800(5) 0.0385(3) Uani 1 1 d . . . . .
O1 O 0.0284(3) 0.2443(3) 0.6703(2) 0.0496(8) Uani 1 1 d . . . . .
O2 O 0.2788(3) 0.1853(3) 0.6399(2) 0.0488(8) Uani 1 1 d . . . . .
O3 O -0.4722(4) 0.4187(4) 0.7175(3) 0.0753(12) Uani 1 1 d . . . . .
O4 O 0.7960(4) 0.0349(4) 0.5405(3) 0.0645(10) Uani 1 1 d . . . . .
N1 N 0.3305(4) 0.2465(4) 0.4317(3) 0.0526(11) Uani 1 1 d . . . . .
N2 N 0.0912(4) 0.3075(4) 0.4625(3) 0.0500(10) Uani 1 1 d . . . . .
N3 N 0.1926(5) 0.4147(4) 0.5913(3) 0.0579(12) Uani 1 1 d . . . . .
C1 C -0.0313(5) 0.3277(5) 0.4861(4) 0.0491(12) Uani 1 1 d . . . . .
H1 H -0.062499 0.343558 0.430317 0.059 Uiso 1 1 calc R U . . .
C2 C -0.1240(5) 0.3279(4) 0.5914(4) 0.0443(11) Uani 1 1 d . . . . .
C3 C -0.0911(4) 0.2848(4) 0.6795(4) 0.0422(10) Uani 1 1 d . . . . .
C4 C -0.1913(5) 0.2833(4) 0.7792(4) 0.0480(11) Uani 1 1 d . . . . .
C5 C -0.3137(5) 0.3291(5) 0.7848(4) 0.0563(13) Uani 1 1 d . . . . .
H5 H -0.379010 0.330802 0.850507 0.068 Uiso 1 1 calc R U . . .
C6 C -0.3456(5) 0.3732(5) 0.6969(4) 0.0524(12) Uani 1 1 d . . . . .
C7 C -0.2520(5) 0.3712(4) 0.6003(4) 0.0490(12) Uani 1 1 d . . . . .
H7 H -0.271680 0.397949 0.540595 0.059 Uiso 1 1 calc R U . . .
C8 C -0.5076(6) 0.4527(7) 0.6273(6) 0.081(2) Uani 1 1 d . . . . .
H8A H -0.485539 0.386555 0.579321 0.122 Uiso 1 1 calc R U . . .
H8B H -0.462759 0.516815 0.592160 0.122 Uiso 1 1 calc R U . . .
H8C H -0.598515 0.477573 0.649664 0.122 Uiso 1 1 calc R U . . .
C9 C -0.1620(5) 0.2310(6) 0.8770(4) 0.0607(14) Uani 1 1 d . . . . .
C10 C -0.2824(6) 0.2429(7) 0.9769(5) 0.082(2) Uani 1 1 d . . . . .
H10A H -0.258990 0.218236 1.037703 0.122 Uiso 1 1 calc R U . . .
H10B H -0.342060 0.193910 0.969432 0.122 Uiso 1 1 calc R U . . .
H10C H -0.321599 0.323953 0.986037 0.122 Uiso 1 1 calc R U . . .
C11 C -0.0633(6) 0.2964(8) 0.8986(5) 0.085(2) Uani 1 1 d . . . . .
H11A H -0.094333 0.379526 0.906837 0.128 Uiso 1 1 calc R U . . .
H11B H 0.016246 0.284128 0.840024 0.128 Uiso 1 1 calc R U . . .
H11C H -0.049815 0.266785 0.962385 0.128 Uiso 1 1 calc R U . . .
C12 C -0.1114(8) 0.0989(6) 0.8572(6) 0.092(2) Uani 1 1 d . . . . .
H12A H -0.085132 0.067563 0.915053 0.138 Uiso 1 1 calc R U . . .
H12B H -0.039235 0.089027 0.792214 0.138 Uiso 1 1 calc R U . . .
H12C H -0.177996 0.057491 0.851900 0.138 Uiso 1 1 calc R U . . .
C13 C 0.4443(5) 0.1968(5) 0.4234(4) 0.0503(12) Uani 1 1 d . . . . .
H13 H 0.503335 0.184564 0.354969 0.060 Uiso 1 1 calc R U . . .
C14 C 0.4888(5) 0.1586(4) 0.5085(4) 0.0424(10) Uani 1 1 d . . . . .
C15 C 0.6210(5) 0.1198(4) 0.4816(4) 0.0482(11) Uani 1 1 d . . . . .
H15 H 0.674947 0.122951 0.411343 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6706(5) 0.0777(4) 0.5573(4) 0.0506(12) Uani 1 1 d . . . . .
C17 C 0.5856(5) 0.0764(4) 0.6644(4) 0.0498(12) Uani 1 1 d . . . . .
H17 H 0.620028 0.050117 0.716599 0.060 Uiso 1 1 calc R U . . .
C18 C 0.4564(5) 0.1115(4) 0.6949(4) 0.0440(11) Uani 1 1 d . . . . .
C19 C 0.4032(4) 0.1544(4) 0.6154(4) 0.0423(10) Uani 1 1 d . . . . .
C20 C 0.8793(5) 0.0365(6) 0.4338(5) 0.0660(15) Uani 1 1 d . . . . .
H20A H 0.840753 0.005625 0.388420 0.099 Uiso 1 1 calc R U . . .
H20B H 0.959466 -0.011490 0.426756 0.099 Uiso 1 1 calc R U . . .
H20C H 0.894341 0.116352 0.413921 0.099 Uiso 1 1 calc R U . . .
C21 C 0.3680(5) 0.1087(5) 0.8117(4) 0.0536(12) Uani 1 1 d . . . . .
C22 C 0.4438(7) 0.0628(6) 0.8858(5) 0.0709(17) Uani 1 1 d . . . . .
H22A H 0.488197 -0.015000 0.863176 0.106 Uiso 1 1 calc R U . . .
H22B H 0.385343 0.059671 0.957371 0.106 Uiso 1 1 calc R U . . .
H22C H 0.504930 0.115354 0.882847 0.106 Uiso 1 1 calc R U . . .
C23 C 0.2688(6) 0.0252(6) 0.8229(5) 0.0689(16) Uani 1 1 d . . . . .
H23A H 0.220075 0.051093 0.777647 0.103 Uiso 1 1 calc R U . . .
H23B H 0.212129 0.025557 0.895335 0.103 Uiso 1 1 calc R U . . .
H23C H 0.311865 -0.053564 0.802701 0.103 Uiso 1 1 calc R U . . .
C24 C 0.3018(6) 0.2332(5) 0.8495(5) 0.0646(15) Uani 1 1 d . . . . .
H24A H 0.365315 0.283243 0.846264 0.097 Uiso 1 1 calc R U . . .
H24B H 0.244182 0.230167 0.921368 0.097 Uiso 1 1 calc R U . . .
H24C H 0.254391 0.264589 0.804650 0.097 Uiso 1 1 calc R U . . .
C26 C 0.3994(6) 0.2739(7) 0.2299(4) 0.0705(18) Uani 1 1 d . . . . .
H26C H 0.476000 0.216708 0.216209 0.085 Uiso 0.540(10) 1 calc R U P A 2
H26D H 0.420810 0.352017 0.236881 0.085 Uiso 0.540(10) 1 calc R U P A 2
H26A H 0.485128 0.287628 0.224080 0.085 Uiso 0.460(10) 1 calc R U P A 1
H26B H 0.400595 0.190568 0.217210 0.085 Uiso 0.460(10) 1 calc R U P A 1
C29 C 0.1222(6) 0.3392(6) 0.2663(4) 0.0664(16) Uani 1 1 d . . . . .
H29C H 0.048626 0.400271 0.281173 0.080 Uiso 0.540(10) 1 calc R U P A 2
H29D H 0.092864 0.263549 0.263888 0.080 Uiso 0.540(10) 1 calc R U P A 2
H29A H 0.041182 0.314063 0.270692 0.080 Uiso 0.460(10) 1 calc R U P A 1
H29B H 0.109631 0.424224 0.277185 0.080 Uiso 0.460(10) 1 calc R U P A 1
C25 C 0.2904(10) 0.2412(11) 0.3321(7) 0.049(2) Uani 0.540(10) 1 d . U P A 2
H25 H 0.265187 0.163975 0.324735 0.058 Uiso 0.540(10) 1 calc R U P A 2
C30 C 0.1788(10) 0.3381(11) 0.3540(7) 0.044(2) Uani 0.540(10) 1 d . U P A 2
H30 H 0.207821 0.414605 0.357134 0.052 Uiso 0.540(10) 1 calc R U P A 2
C27 C 0.3415(15) 0.2713(18) 0.1378(10) 0.079(4) Uani 0.540(10) 1 d . U P A 2
H27A H 0.405388 0.288122 0.070602 0.094 Uiso 0.540(10) 1 calc R U P A 2
H27B H 0.319447 0.192970 0.132918 0.094 Uiso 0.540(10) 1 calc R U P A 2
C31 C 0.222(2) 0.3625(17) 0.1587(14) 0.076(4) Uani 0.540(10) 1 d . U P A 2
H31A H 0.185897 0.357823 0.102952 0.091 Uiso 0.540(10) 1 calc R U P A 2
H31B H 0.244774 0.441551 0.158443 0.091 Uiso 0.540(10) 1 calc R U P A 2
C32 C 0.1771(12) 0.2719(14) 0.3505(9) 0.047(2) Uani 0.460(10) 1 d . U P A 1
H32 H 0.188338 0.185881 0.340391 0.057 Uiso 0.460(10) 1 calc R U P A 1
C33 C 0.2997(10) 0.3135(11) 0.3432(8) 0.040(2) Uani 0.460(10) 1 d . U P A 1
H33 H 0.289322 0.399287 0.353913 0.048 Uiso 0.460(10) 1 calc R U P A 1
C28 C 0.229(3) 0.303(2) 0.1572(17) 0.080(5) Uani 0.460(10) 1 d . U P A 1
H28A H 0.245472 0.217055 0.151047 0.096 Uiso 0.460(10) 1 calc R U P A 1
H28B H 0.199150 0.332914 0.099843 0.096 Uiso 0.460(10) 1 calc R U P A 1
C34 C 0.3514(14) 0.352(2) 0.1486(10) 0.069(4) Uani 0.460(10) 1 d . . P A 1
H34A H 0.333951 0.435383 0.168740 0.083 Uiso 0.460(10) 1 calc R U P A 1
H34B H 0.413616 0.342897 0.077231 0.083 Uiso 0.460(10) 1 calc R U P A 1
N7 N 0.7845(13) 0.2717(9) 0.2497(9) 0.175(5) Uani 1 1 d . . . . .
C35 C 0.8105(9) 0.3543(8) 0.2116(7) 0.097(2) Uani 1 1 d . . . . .
C36 C 0.8456(11) 0.4649(8) 0.1633(7) 0.124(3) Uani 1 1 d . . . . .
H36A H 0.796313 0.490028 0.118286 0.186 Uiso 1 1 calc R U . . .
H36B H 0.935373 0.455035 0.121673 0.186 Uiso 1 1 calc R U . . .
H36C H 0.828423 0.523549 0.217600 0.186 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
Cr1 O1 1.910(3) . ?
Cr1 O2 1.908(3) . ?
Cr1 N1 2.008(4) . ?
Cr1 N2 2.010(4) . ?
Cr1 N3 1.547(4) . ?
O1 C3 1.318(6) . ?
O2 C19 1.314(6) . ?
O3 C6 1.374(6) . ?
O3 C8 1.421(8) . ?
O4 C16 1.363(6) . ?
O4 C20 1.414(7) . ?
N1 C13 1.289(6) . ?
N1 C25 1.555(10) . ?
N1 C33 1.499(10) . ?
N2 C1 1.286(6) . ?
N2 C30 1.507(10) . ?
N2 C32 1.514(12) . ?
C1 H1 0.9300 . ?
C1 C2 1.435(7) . ?
C2 C3 1.406(7) . ?
C2 C7 1.415(7) . ?
C3 C4 1.420(7) . ?
C4 C5 1.375(7) . ?
C4 C9 1.538(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.401(8) . ?
C6 C7 1.355(7) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.532(8) . ?
C9 C11 1.525(9) . ?
C9 C12 1.533(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.426(7) . ?
C14 C15 1.407(7) . ?
C14 C19 1.427(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.358(7) . ?
C16 C17 1.425(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.364(7) . ?
C18 C19 1.430(6) . ?
C18 C21 1.540(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.549(7) . ?
C21 C23 1.526(8) . ?
C21 C24 1.526(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26C 0.9700 . ?
C26 H26D 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.562(11) . ?
C26 C27 1.583(14) . ?
C26 C33 1.582(11) . ?
C26 C34 1.570(16) . ?
C29 H29C 0.9700 . ?
C29 H29D 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.516(11) . ?
C29 C31 1.53(2) . ?
C29 C32 1.587(13) . ?
C29 C28 1.56(2) . ?
C25 H25 0.9800 . ?
C25 C30 1.501(17) . ?
C30 H30 0.9800 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C31 1.53(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32 0.9800 . ?
C32 C33 1.48(2) . ?
C33 H33 0.9800 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C34 1.53(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
N7 C35 1.082(11) . ?
C35 C36 1.436(12) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

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
O1 Cr1 N1 148.76(18) . . ?
O1 Cr1 N2 87.91(15) . . ?
O2 Cr1 O1 89.12(14) . . ?
O2 Cr1 N1 88.47(15) . . ?
O2 Cr1 N2 150.62(17) . . ?
N1 Cr1 N2 79.26(16) . . ?
N3 Cr1 O1 106.9(2) . . ?
N3 Cr1 O2 107.4(2) . . ?
N3 Cr1 N1 103.5(2) . . ?
N3 Cr1 N2 101.5(2) . . ?
C3 O1 Cr1 128.6(3) . . ?
C19 O2 Cr1 130.7(3) . . ?
C6 O3 C8 115.9(5) . . ?
C16 O4 C20 115.4(4) . . ?
C13 N1 Cr1 125.9(3) . . ?
C13 N1 C25 116.8(5) . . ?
C13 N1 C33 123.3(5) . . ?
C25 N1 Cr1 114.6(4) . . ?
C33 N1 Cr1 108.9(5) . . ?
C1 N2 Cr1 125.3(3) . . ?
C1 N2 C30 120.2(5) . . ?
C1 N2 C32 120.3(6) . . ?
C30 N2 Cr1 111.8(5) . . ?
C32 N2 Cr1 113.1(5) . . ?
N2 C1 H1 117.3 . . ?
N2 C1 C2 125.4(4) . . ?
C2 C1 H1 117.3 . . ?
C3 C2 C1 122.6(4) . . ?
C3 C2 C7 122.0(4) . . ?
C7 C2 C1 115.4(4) . . ?
O1 C3 C2 121.5(4) . . ?
O1 C3 C4 120.4(4) . . ?
C2 C3 C4 118.0(4) . . ?
C3 C4 C9 120.3(4) . . ?
C5 C4 C3 118.0(5) . . ?
C5 C4 C9 121.7(5) . . ?
C4 C5 H5 118.2 . . ?
C4 C5 C6 123.6(5) . . ?
C6 C5 H5 118.2 . . ?
O3 C6 C5 115.8(5) . . ?
C7 C6 O3 125.1(5) . . ?
C7 C6 C5 119.2(5) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 C2 119.1(5) . . ?
C6 C7 H7 120.4 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C4 111.7(5) . . ?
C10 C9 C12 108.1(5) . . ?
C11 C9 C4 110.0(5) . . ?
C11 C9 C10 107.5(5) . . ?
C11 C9 C12 110.5(6) . . ?
C12 C9 C4 109.2(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13 116.7 . . ?
N1 C13 C14 126.6(4) . . ?
C14 C13 H13 116.7 . . ?
C13 C14 C19 122.0(4) . . ?
C15 C14 C13 116.8(4) . . ?
C15 C14 C19 121.2(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
O4 C16 C17 116.0(4) . . ?
C15 C16 O4 125.8(5) . . ?
C15 C16 C17 118.2(5) . . ?
C16 C17 H17 118.1 . . ?
C18 C17 C16 123.7(5) . . ?
C18 C17 H17 118.1 . . ?
C17 C18 C19 118.4(4) . . ?
C17 C18 C21 122.0(4) . . ?
C19 C18 C21 119.6(4) . . ?
O2 C19 C14 121.3(4) . . ?
O2 C19 C18 120.8(4) . . ?
C14 C19 C18 117.9(4) . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 C22 111.9(5) . . ?
C23 C21 C18 109.7(4) . . ?
C23 C21 C22 107.3(5) . . ?
C23 C21 C24 110.6(5) . . ?
C24 C21 C18 110.0(4) . . ?
C24 C21 C22 107.4(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H26C C26 H26D 108.9 . . ?
H26A C26 H26B 108.8 . . ?
C25 C26 H26C 110.8 . . ?
C25 C26 H26D 110.8 . . ?
C25 C26 C27 104.6(8) . . ?
C27 C26 H26C 110.8 . . ?
C27 C26 H26D 110.8 . . ?
C33 C26 H26A 110.7 . . ?
C33 C26 H26B 110.7 . . ?
C34 C26 H26A 110.7 . . ?
C34 C26 H26B 110.7 . . ?
C34 C26 C33 105.3(8) . . ?
H29C C29 H29D 108.1 . . ?
H29A C29 H29B 109.0 . . ?
C30 C29 H29C 109.5 . . ?
C30 C29 H29D 109.5 . . ?
C30 C29 C31 110.8(10) . . ?
C31 C29 H29C 109.5 . . ?
C31 C29 H29D 109.5 . . ?
C32 C29 H29A 111.0 . . ?
C32 C29 H29B 111.0 . . ?
C28 C29 H29A 111.0 . . ?
C28 C29 H29B 111.0 . . ?
C28 C29 C32 103.6(10) . . ?
N1 C25 C26 110.8(7) . . ?
N1 C25 H25 111.6 . . ?
C26 C25 H25 111.6 . . ?
C30 C25 N1 102.7(8) . . ?
C30 C25 C26 108.3(8) . . ?
C30 C25 H25 111.6 . . ?
N2 C30 C29 115.1(7) . . ?
N2 C30 H30 109.7 . . ?
C29 C30 H30 109.7 . . ?
C25 C30 N2 103.1(8) . . ?
C25 C30 C29 109.2(8) . . ?
C25 C30 H30 109.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C31 C27 C26 110.8(14) . . ?
C31 C27 H27A 109.5 . . ?
C31 C27 H27B 109.5 . . ?
C29 C31 H31A 109.7 . . ?
C29 C31 H31B 109.7 . . ?
C27 C31 C29 109.9(13) . . ?
C27 C31 H31A 109.7 . . ?
C27 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
N2 C32 C29 110.7(8) . . ?
N2 C32 H32 111.1 . . ?
C29 C32 H32 111.1 . . ?
C33 C32 N2 102.6(10) . . ?
C33 C32 C29 109.9(10) . . ?
C33 C32 H32 111.1 . . ?
N1 C33 C26 112.7(7) . . ?
N1 C33 H33 111.8 . . ?
C26 C33 H33 111.8 . . ?
C32 C33 N1 101.6(9) . . ?
C32 C33 C26 106.6(9) . . ?
C32 C33 H33 111.8 . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C34 C28 C29 110.0(16) . . ?
C34 C28 H28A 109.7 . . ?
C34 C28 H28B 109.7 . . ?
C26 C34 H34A 111.4 . . ?
C26 C34 H34B 111.4 . . ?
C28 C34 C26 102.1(15) . . ?
C28 C34 H34A 111.4 . . ?
C28 C34 H34B 111.4 . . ?
H34A C34 H34B 109.2 . . ?
N7 C35 C36 178.6(11) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

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
Cr1 O1 C3 C2 26.7(6) . . . . ?
Cr1 O1 C3 C4 -154.8(3) . . . . ?
Cr1 O2 C19 C14 -22.8(7) . . . . ?
Cr1 O2 C19 C18 159.3(3) . . . . ?
Cr1 N1 C13 C14 0.4(8) . . . . ?
Cr1 N1 C25 C26 151.7(6) . . . . ?
Cr1 N1 C25 C30 36.3(9) . . . . ?
Cr1 N1 C33 C26 -171.0(6) . . . . ?
Cr1 N1 C33 C32 -57.3(10) . . . . ?
Cr1 N2 C1 C2 -5.6(8) . . . . ?
Cr1 N2 C30 C29 171.6(6) . . . . ?
Cr1 N2 C30 C25 52.8(9) . . . . ?
Cr1 N2 C32 C29 -155.6(7) . . . . ?
Cr1 N2 C32 C33 -38.5(11) . . . . ?
O1 C3 C4 C5 178.6(5) . . . . ?
O1 C3 C4 C9 -1.9(7) . . . . ?
O3 C6 C7 C2 176.3(5) . . . . ?
O4 C16 C17 C18 -177.4(5) . . . . ?
N1 C13 C14 C15 -172.4(5) . . . . ?
N1 C13 C14 C19 10.5(8) . . . . ?
N1 C25 C30 N2 -53.4(9) . . . . ?
N1 C25 C30 C29 -176.3(6) . . . . ?
N2 C1 C2 C3 -11.8(8) . . . . ?
N2 C1 C2 C7 170.1(5) . . . . ?
N2 C32 C33 N1 58.9(11) . . . . ?
N2 C32 C33 C26 177.0(7) . . . . ?
C1 N2 C30 C29 -26.2(11) . . . . ?
C1 N2 C30 C25 -145.0(7) . . . . ?
C1 N2 C32 C29 36.4(13) . . . . ?
C1 N2 C32 C33 153.5(7) . . . . ?
C1 C2 C3 O1 1.8(7) . . . . ?
C1 C2 C3 C4 -176.8(4) . . . . ?
C1 C2 C7 C6 179.3(5) . . . . ?
C2 C3 C4 C5 -2.8(7) . . . . ?
C2 C3 C4 C9 176.7(5) . . . . ?
C3 C2 C7 C6 1.2(7) . . . . ?
C3 C4 C5 C6 2.2(8) . . . . ?
C3 C4 C9 C10 177.7(5) . . . . ?
C3 C4 C9 C11 58.5(7) . . . . ?
C3 C4 C9 C12 -62.9(7) . . . . ?
C4 C5 C6 O3 -178.2(5) . . . . ?
C4 C5 C6 C7 0.2(8) . . . . ?
C5 C4 C9 C10 -2.7(8) . . . . ?
C5 C4 C9 C11 -122.0(6) . . . . ?
C5 C4 C9 C12 116.7(6) . . . . ?
C5 C6 C7 C2 -1.9(8) . . . . ?
C7 C2 C3 O1 179.8(4) . . . . ?
C7 C2 C3 C4 1.2(7) . . . . ?
C8 O3 C6 C5 -174.0(5) . . . . ?
C8 O3 C6 C7 7.7(8) . . . . ?
C9 C4 C5 C6 -177.3(5) . . . . ?
C13 N1 C25 C26 -46.1(10) . . . . ?
C13 N1 C25 C30 -161.4(7) . . . . ?
C13 N1 C33 C26 24.0(12) . . . . ?
C13 N1 C33 C32 137.7(8) . . . . ?
C13 C14 C15 C16 -177.5(5) . . . . ?
C13 C14 C19 O2 0.3(7) . . . . ?
C13 C14 C19 C18 178.2(4) . . . . ?
C14 C15 C16 O4 178.2(5) . . . . ?
C14 C15 C16 C17 -1.3(7) . . . . ?
C15 C14 C19 O2 -176.8(4) . . . . ?
C15 C14 C19 C18 1.2(7) . . . . ?
C15 C16 C17 C18 2.1(8) . . . . ?
C16 C17 C18 C19 -1.3(7) . . . . ?
C16 C17 C18 C21 180.0(5) . . . . ?
C17 C18 C19 O2 177.6(4) . . . . ?
C17 C18 C19 C14 -0.4(7) . . . . ?
C17 C18 C21 C22 0.3(7) . . . . ?
C17 C18 C21 C23 -118.7(5) . . . . ?
C17 C18 C21 C24 119.5(5) . . . . ?
C19 C14 C15 C16 -0.3(7) . . . . ?
C19 C18 C21 C22 -178.5(4) . . . . ?
C19 C18 C21 C23 62.6(6) . . . . ?
C19 C18 C21 C24 -59.2(6) . . . . ?
C20 O4 C16 C15 0.4(8) . . . . ?
C20 O4 C16 C17 179.9(5) . . . . ?
C21 C18 C19 O2 -3.7(7) . . . . ?
C21 C18 C19 C14 178.3(4) . . . . ?
C26 C25 C30 N2 -170.6(7) . . . . ?
C26 C25 C30 C29 66.6(11) . . . . ?
C26 C27 C31 C29 -57(2) . . . . ?
C29 C32 C33 N1 176.6(7) . . . . ?
C29 C32 C33 C26 -65.3(12) . . . . ?
C29 C28 C34 C26 71.2(18) . . . . ?
C25 N1 C13 C14 -159.6(7) . . . . ?
C25 C26 C27 C31 61.2(19) . . . . ?
C30 N2 C1 C2 -165.3(7) . . . . ?
C30 C29 C31 C27 56(2) . . . . ?
C27 C26 C25 N1 -177.0(9) . . . . ?
C27 C26 C25 C30 -65.2(13) . . . . ?
C31 C29 C30 N2 -176.0(9) . . . . ?
C31 C29 C30 C25 -60.7(14) . . . . ?
C32 N2 C1 C2 160.8(8) . . . . ?
C32 C29 C28 C34 -65.6(19) . . . . ?
C33 N1 C13 C14 162.8(7) . . . . ?
C33 C26 C34 C28 -69.6(16) . . . . ?
C28 C29 C32 N2 174.2(12) . . . . ?
C28 C29 C32 C33 61.7(16) . . . . ?
C34 C26 C33 N1 179.7(9) . . . . ?
C34 C26 C33 C32 69.2(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_wvcrsalno2_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2525742'
loop_
_audit_author_name
_audit_author_address
'Dr. Wen Zhou'
;University of Calgary
Canada
;
_audit_update_record             
;
2026-01-26 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_audit_creation_date             2023-03-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.108(C28 H34 Cr N5 O6)'
_chemical_formula_sum            'C3.03 H3.68 Cr0.11 N0.54 O0.65'
_chemical_formula_weight         63.63
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3449(4)
_cell_length_b                   23.9136(7)
_cell_length_c                   10.8250(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.661(2)
_cell_angle_gamma                90
_cell_volume                     2841.17(17)
_cell_formula_units_Z            37
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      64.317
_cell_measurement_theta_min      4.028
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.735
_exptl_absorpt_correction_T_max  0.7427
_exptl_absorpt_correction_T_min  0.5924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1036 before and 0.0796 after correction.
The Ratio of minimum to maximum transmission is 0.7976.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1236
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1096
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            66942
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        64.724
_diffrn_reflns_theta_max         64.724
_diffrn_reflns_theta_min         3.697
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker PHOTON II 14 CPAD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.65
_diffrn_source_power             0.02925
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3569
_reflns_number_total             4624
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      1.053
_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)+(0.0611P)²+3.3875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00U(H00U), C00V(H00V)
2.b Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C00Y(H00K,H00M), C00Z(H00N,H00O), C012(H01G,H01H)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00L(H00L), C00P(H00P), C00Q(H00Q), C00S(H00S)
2.d Idealised Me refined as rotating group:
 C00W(H00C,H00D,H00F), C00X(H00H,H00I,H00J), C010(H01A,H01B,H01C), C011(H01D,
 H01E,H01F), C013(H01I,H01J,H01K), C014(H01L,H01M,H01N)
;
_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 0.42133(5) 0.34206(2) 0.53643(6) 0.0365(2) Uani 1 1 d . . . . .
O002 O 0.3038(2) 0.28495(9) 0.4732(2) 0.0409(6) Uani 1 1 d . . . . .
O003 O 0.2985(2) 0.39693(10) 0.4754(3) 0.0520(7) Uani 1 1 d . . . . .
O004 O 0.2967(3) 0.63533(11) 0.7027(3) 0.0593(8) Uani 1 1 d . . . . .
N005 N 0.5050(3) 0.28848(11) 0.6745(3) 0.0416(8) Uani 1 1 d . . . . .
O006 O 0.4319(3) 0.03345(12) 0.5763(3) 0.0728(10) Uani 1 1 d . . . . .
N007 N 0.5070(3) 0.39588(12) 0.6711(3) 0.0519(9) Uani 1 1 d . . . . .
N008 N 0.2521(3) 0.62011(13) 0.5924(4) 0.0528(9) Uani 1 1 d . . . . .
O009 O 0.1942(3) 0.65122(11) 0.5094(4) 0.0796(11) Uani 1 1 d . . . . .
O1 O 0.2889(3) 0.02670(12) 0.4045(4) 0.0866(12) Uani 1 1 d . . . . .
N00B N 0.3568(3) 0.05440(13) 0.4877(4) 0.0557(9) Uani 1 1 d . . . . .
C00C C 0.3191(3) 0.23049(14) 0.4728(3) 0.0359(8) Uani 1 1 d . . . . .
N00D N 0.5071(3) 0.34151(15) 0.4443(4) 0.0572(9) Uani 1 1 d . . . . .
C00E C 0.4951(3) 0.23500(14) 0.6677(4) 0.0421(9) Uani 1 1 d . . . . .
H00E H 0.544129 0.214292 0.733773 0.051 Uiso 1 1 calc R U . . .
C00F C 0.1979(3) 0.48393(15) 0.4180(4) 0.0416(9) Uani 1 1 d . . . . .
C00G C 0.4256(3) 0.14628(14) 0.5705(4) 0.0425(9) Uani 1 1 d . . . . .
H00G H 0.486168 0.129050 0.633004 0.051 Uiso 1 1 calc R U . . .
C00H C 0.1251(4) 0.22304(16) 0.2867(4) 0.0441(9) Uani 1 1 d . . . . .
C00I C 0.2916(3) 0.45062(14) 0.4983(4) 0.0427(9) Uani 1 1 d . . . . .
C00J C 0.4140(3) 0.20450(14) 0.5660(3) 0.0371(8) Uani 1 1 d . . . . .
C00K C 0.2690(3) 0.56227(14) 0.5589(4) 0.0440(10) Uani 1 1 d . . . . .
C00L C 0.3594(4) 0.53172(15) 0.6355(4) 0.0504(11) Uani 1 1 d . . . . .
H00L H 0.410840 0.547735 0.707600 0.060 Uiso 1 1 calc R U . . .
C00M C 0.2345(3) 0.19676(14) 0.3832(3) 0.0390(9) Uani 1 1 d . . . . .
C00N C 0.3741(4) 0.47580(15) 0.6045(4) 0.0479(10) Uani 1 1 d . . . . .
C00O C 0.3459(4) 0.11535(14) 0.4810(4) 0.0434(9) Uani 1 1 d . . . . .
C00P C 0.1912(3) 0.53954(15) 0.4510(4) 0.0447(10) Uani 1 1 d . . . . .
H00P H 0.132639 0.562328 0.399137 0.054 Uiso 1 1 calc R U . . .
C00Q C 0.2524(4) 0.13970(15) 0.3898(4) 0.0464(10) Uani 1 1 d . . . . .
H00Q H 0.199922 0.116888 0.331095 0.056 Uiso 1 1 calc R U . . .
C00R C 0.1070(4) 0.45823(16) 0.3027(4) 0.0510(11) Uani 1 1 d . . . . .
C00S C 0.4750(4) 0.44686(16) 0.6859(4) 0.0600(13) Uani 1 1 d . . . . .
H00S H 0.521559 0.466473 0.755449 0.072 Uiso 1 1 calc R U . . .
C00T C 0.6863(4) 0.28102(16) 0.8704(4) 0.0531(11) Uani 1 1 d . . . . .
H00A H 0.739516 0.270087 0.817209 0.064 Uiso 1 1 calc R U . . .
H00B H 0.655424 0.247340 0.901154 0.064 Uiso 1 1 calc R U . . .
C00U C 0.6180(4) 0.37076(16) 0.7561(5) 0.0581(12) Uani 1 1 d . . . . .
H00U H 0.676297 0.364464 0.704341 0.070 Uiso 1 1 calc R U . . .
C00V C 0.5806(4) 0.31556(16) 0.7925(4) 0.0538(11) Uani 1 1 d . . . . .
H00V H 0.526039 0.322488 0.848027 0.065 Uiso 1 1 calc R U . . .
C00W C 0.1675(4) 0.26858(18) 0.2087(4) 0.0588(12) Uani 1 1 d . . . . .
H00C H 0.207335 0.297803 0.264659 0.088 Uiso 1 1 calc R U . . .
H00D H 0.098294 0.283702 0.147534 0.088 Uiso 1 1 calc R U . . .
H00F H 0.223320 0.252832 0.164780 0.088 Uiso 1 1 calc R U . . .
C00X C 0.0383(4) 0.2487(2) 0.3584(4) 0.0613(12) Uani 1 1 d . . . . .
H00H H 0.009188 0.220074 0.405304 0.092 Uiso 1 1 calc R U . . .
H00I H -0.029498 0.265528 0.298338 0.092 Uiso 1 1 calc R U . . .
H00J H 0.080540 0.276756 0.416465 0.092 Uiso 1 1 calc R U . . .
C00Y C 0.6831(4) 0.40459(17) 0.8721(5) 0.0664(14) Uani 1 1 d . . . . .
H00K H 0.627295 0.412757 0.924489 0.080 Uiso 1 1 calc R U . . .
H00M H 0.710891 0.439773 0.844988 0.080 Uiso 1 1 calc R U . . .
C00Z C 0.7578(5) 0.31563(19) 0.9837(5) 0.0742(16) Uani 1 1 d . . . . .
H00N H 0.708929 0.319420 1.044958 0.089 Uiso 1 1 calc R U . . .
H00O H 0.831205 0.295395 1.025175 0.089 Uiso 1 1 calc R U . . .
C010 C 0.1747(5) 0.4346(2) 0.2081(4) 0.0689(13) Uani 1 1 d . . . . .
H01A H 0.217983 0.464144 0.178728 0.103 Uiso 1 1 calc R U . . .
H01B H 0.117002 0.418306 0.136580 0.103 Uiso 1 1 calc R U . . .
H01C H 0.231316 0.406450 0.249686 0.103 Uiso 1 1 calc R U . . .
C011 C 0.0355(4) 0.4116(2) 0.3478(5) 0.0712(14) Uani 1 1 d . . . . .
H01D H 0.090457 0.382445 0.387175 0.107 Uiso 1 1 calc R U . . .
H01E H -0.023944 0.396634 0.275982 0.107 Uiso 1 1 calc R U . . .
H01F H -0.004934 0.426418 0.408586 0.107 Uiso 1 1 calc R U . . .
C012 C 0.7919(5) 0.37134(19) 0.9499(6) 0.0853(18) Uani 1 1 d . . . . .
H01G H 0.852218 0.367826 0.900855 0.102 Uiso 1 1 calc R U . . .
H01H H 0.828935 0.391758 1.027435 0.102 Uiso 1 1 calc R U . . .
C013 C 0.0551(5) 0.1795(2) 0.1929(5) 0.0727(15) Uani 1 1 d . . . . .
H01I H 0.108059 0.163489 0.145913 0.109 Uiso 1 1 calc R U . . .
H01J H -0.012856 0.197080 0.134730 0.109 Uiso 1 1 calc R U . . .
H01K H 0.025998 0.150573 0.239194 0.109 Uiso 1 1 calc R U . . .
C014 C 0.0153(5) 0.5018(2) 0.2317(5) 0.0860(18) Uani 1 1 d . . . . .
H01L H -0.034159 0.514463 0.286148 0.129 Uiso 1 1 calc R U . . .
H01M H -0.035700 0.485324 0.156021 0.129 Uiso 1 1 calc R U . . .
H01N H 0.058463 0.533032 0.208388 0.129 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 O002 1.911(2) . ?
Cr01 O003 1.907(3) . ?
Cr01 N005 2.014(3) . ?
Cr01 N007 2.003(3) . ?
Cr01 N00D 1.560(3) . ?
O002 C00C 1.314(4) . ?
O003 C00I 1.314(4) . ?
O004 N008 1.229(4) . ?
N005 C00E 1.284(4) . ?
N005 C00V 1.494(5) . ?
O006 N00B 1.218(4) . ?
N007 C00S 1.293(5) . ?
N007 C00U 1.485(5) . ?
N008 O009 1.222(4) . ?
N008 C00K 1.455(5) . ?
O1 N00B 1.221(4) . ?
N00B C00O 1.463(5) . ?
C00C C00J 1.419(5) . ?
C00C C00M 1.429(5) . ?
C00E H00E 0.9300 . ?
C00E C00J 1.441(5) . ?
C00F C00I 1.432(5) . ?
C00F C00P 1.384(5) . ?
C00F C00R 1.533(5) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.398(5) . ?
C00G C00O 1.364(5) . ?
C00H C00M 1.539(5) . ?
C00H C00W 1.528(5) . ?
C00H C00X 1.529(6) . ?
C00H C013 1.530(5) . ?
C00I C00N 1.420(5) . ?
C00K C00L 1.358(5) . ?
C00K C00P 1.384(5) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.399(5) . ?
C00M C00Q 1.379(5) . ?
C00N C00S 1.433(5) . ?
C00O C00Q 1.381(5) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00R C010 1.535(6) . ?
C00R C011 1.530(6) . ?
C00R C014 1.535(6) . ?
C00S H00S 0.9300 . ?
C00T H00A 0.9700 . ?
C00T H00B 0.9700 . ?
C00T C00V 1.523(5) . ?
C00T C00Z 1.530(6) . ?
C00U H00U 0.9800 . ?
C00U C00V 1.471(6) . ?
C00U C00Y 1.520(6) . ?
C00V H00V 0.9800 . ?
C00W H00C 0.9600 . ?
C00W H00D 0.9600 . ?
C00W H00F 0.9600 . ?
C00X H00H 0.9600 . ?
C00X H00I 0.9600 . ?
C00X H00J 0.9600 . ?
C00Y H00K 0.9700 . ?
C00Y H00M 0.9700 . ?
C00Y C012 1.530(6) . ?
C00Z H00N 0.9700 . ?
C00Z H00O 0.9700 . ?
C00Z C012 1.460(7) . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C012 H01G 0.9700 . ?
C012 H01H 0.9700 . ?
C013 H01I 0.9600 . ?
C013 H01J 0.9600 . ?
C013 H01K 0.9600 . ?
C014 H01L 0.9600 . ?
C014 H01M 0.9600 . ?
C014 H01N 0.9600 . ?

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
O002 Cr01 N005 88.07(11) . . ?
O002 Cr01 N007 152.44(14) . . ?
O003 Cr01 O002 89.14(11) . . ?
O003 Cr01 N005 149.41(14) . . ?
O003 Cr01 N007 89.29(11) . . ?
N007 Cr01 N005 79.51(12) . . ?
N00D Cr01 O002 104.88(16) . . ?
N00D Cr01 O003 107.69(17) . . ?
N00D Cr01 N005 102.45(17) . . ?
N00D Cr01 N007 101.81(17) . . ?
C00C O002 Cr01 129.0(2) . . ?
C00I O003 Cr01 132.9(2) . . ?
C00E N005 Cr01 125.0(3) . . ?
C00E N005 C00V 120.2(3) . . ?
C00V N005 Cr01 114.8(2) . . ?
C00S N007 Cr01 126.6(3) . . ?
C00S N007 C00U 121.7(3) . . ?
C00U N007 Cr01 111.7(2) . . ?
O004 N008 C00K 118.4(3) . . ?
O009 N008 O004 123.1(3) . . ?
O009 N008 C00K 118.4(4) . . ?
O006 N00B O1 122.8(3) . . ?
O006 N00B C00O 118.8(3) . . ?
O1 N00B C00O 118.3(4) . . ?
O002 C00C C00J 120.6(3) . . ?
O002 C00C C00M 119.7(3) . . ?
C00J C00C C00M 119.6(3) . . ?
N005 C00E H00E 117.4 . . ?
N005 C00E C00J 125.3(3) . . ?
C00J C00E H00E 117.4 . . ?
C00I C00F C00R 120.9(3) . . ?
C00P C00F C00I 117.3(3) . . ?
C00P C00F C00R 121.7(3) . . ?
C00J C00G H00G 120.8 . . ?
C00O C00G H00G 120.8 . . ?
C00O C00G C00J 118.4(3) . . ?
C00W C00H C00M 110.7(3) . . ?
C00W C00H C00X 109.1(4) . . ?
C00W C00H C013 107.5(4) . . ?
C00X C00H C00M 109.4(3) . . ?
C00X C00H C013 108.5(4) . . ?
C013 C00H C00M 111.5(3) . . ?
O003 C00I C00F 120.0(3) . . ?
O003 C00I C00N 120.6(3) . . ?
C00N C00I C00F 119.4(3) . . ?
C00C C00J C00E 123.0(3) . . ?
C00G C00J C00C 120.6(3) . . ?
C00G C00J C00E 116.2(3) . . ?
C00L C00K N008 119.1(4) . . ?
C00L C00K C00P 121.7(3) . . ?
C00P C00K N008 119.2(3) . . ?
C00K C00L H00L 120.5 . . ?
C00K C00L C00N 119.0(4) . . ?
C00N C00L H00L 120.5 . . ?
C00C C00M C00H 121.2(3) . . ?
C00Q C00M C00C 117.3(3) . . ?
C00Q C00M C00H 121.5(3) . . ?
C00I C00N C00S 123.6(3) . . ?
C00L C00N C00I 120.4(3) . . ?
C00L C00N C00S 116.0(3) . . ?
C00G C00O N00B 118.2(3) . . ?
C00G C00O C00Q 122.0(3) . . ?
C00Q C00O N00B 119.7(3) . . ?
C00F C00P C00K 122.0(3) . . ?
C00F C00P H00P 119.0 . . ?
C00K C00P H00P 119.0 . . ?
C00M C00Q C00O 122.1(3) . . ?
C00M C00Q H00Q 119.0 . . ?
C00O C00Q H00Q 119.0 . . ?
C00F C00R C010 110.2(3) . . ?
C00F C00R C014 111.5(3) . . ?
C010 C00R C014 107.8(4) . . ?
C011 C00R C00F 109.5(4) . . ?
C011 C00R C010 109.8(4) . . ?
C011 C00R C014 108.0(4) . . ?
N007 C00S C00N 125.8(4) . . ?
N007 C00S H00S 117.1 . . ?
C00N C00S H00S 117.1 . . ?
H00A C00T H00B 108.2 . . ?
C00V C00T H00A 109.8 . . ?
C00V C00T H00B 109.8 . . ?
C00V C00T C00Z 109.5(3) . . ?
C00Z C00T H00A 109.8 . . ?
C00Z C00T H00B 109.8 . . ?
N007 C00U H00U 107.3 . . ?
N007 C00U C00Y 117.0(3) . . ?
C00V C00U N007 105.8(3) . . ?
C00V C00U H00U 107.3 . . ?
C00V C00U C00Y 111.6(4) . . ?
C00Y C00U H00U 107.3 . . ?
N005 C00V C00T 116.1(3) . . ?
N005 C00V H00V 106.4 . . ?
C00T C00V H00V 106.4 . . ?
C00U C00V N005 107.6(3) . . ?
C00U C00V C00T 113.3(3) . . ?
C00U C00V H00V 106.4 . . ?
C00H C00W H00C 109.5 . . ?
C00H C00W H00D 109.5 . . ?
C00H C00W H00F 109.5 . . ?
H00C C00W H00D 109.5 . . ?
H00C C00W H00F 109.5 . . ?
H00D C00W H00F 109.5 . . ?
C00H C00X H00H 109.5 . . ?
C00H C00X H00I 109.5 . . ?
C00H C00X H00J 109.5 . . ?
H00H C00X H00I 109.5 . . ?
H00H C00X H00J 109.5 . . ?
H00I C00X H00J 109.5 . . ?
C00U C00Y H00K 109.8 . . ?
C00U C00Y H00M 109.8 . . ?
C00U C00Y C012 109.5(3) . . ?
H00K C00Y H00M 108.2 . . ?
C012 C00Y H00K 109.8 . . ?
C012 C00Y H00M 109.8 . . ?
C00T C00Z H00N 108.7 . . ?
C00T C00Z H00O 108.7 . . ?
H00N C00Z H00O 107.6 . . ?
C012 C00Z C00T 114.4(4) . . ?
C012 C00Z H00N 108.7 . . ?
C012 C00Z H00O 108.7 . . ?
C00R C010 H01A 109.5 . . ?
C00R C010 H01B 109.5 . . ?
C00R C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00R C011 H01D 109.5 . . ?
C00R C011 H01E 109.5 . . ?
C00R C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00Y C012 H01G 109.1 . . ?
C00Y C012 H01H 109.1 . . ?
C00Z C012 C00Y 112.6(4) . . ?
C00Z C012 H01G 109.1 . . ?
C00Z C012 H01H 109.1 . . ?
H01G C012 H01H 107.8 . . ?
C00H C013 H01I 109.5 . . ?
C00H C013 H01J 109.5 . . ?
C00H C013 H01K 109.5 . . ?
H01I C013 H01J 109.5 . . ?
H01I C013 H01K 109.5 . . ?
H01J C013 H01K 109.5 . . ?
C00R C014 H01L 109.5 . . ?
C00R C014 H01M 109.5 . . ?
C00R C014 H01N 109.5 . . ?
H01L C014 H01M 109.5 . . ?
H01L C014 H01N 109.5 . . ?
H01M C014 H01N 109.5 . . ?

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 O002 C00C C00J 26.8(5) . . . . ?
Cr01 O002 C00C C00M -157.3(3) . . . . ?
Cr01 O003 C00I C00F 166.9(3) . . . . ?
Cr01 O003 C00I C00N -15.0(6) . . . . ?
Cr01 N005 C00E C00J -6.1(6) . . . . ?
Cr01 N005 C00V C00T -153.3(3) . . . . ?
Cr01 N005 C00V C00U -25.3(4) . . . . ?
Cr01 N007 C00S C00N -3.0(7) . . . . ?
Cr01 N007 C00U C00V -47.7(4) . . . . ?
Cr01 N007 C00U C00Y -172.7(4) . . . . ?
O002 C00C C00J C00E 2.5(6) . . . . ?
O002 C00C C00J C00G 176.0(3) . . . . ?
O002 C00C C00M C00H -0.2(5) . . . . ?
O002 C00C C00M C00Q -177.8(3) . . . . ?
O003 C00I C00N C00L -174.0(4) . . . . ?
O003 C00I C00N C00S 5.6(7) . . . . ?
O004 N008 C00K C00L -18.8(6) . . . . ?
O004 N008 C00K C00P 160.1(4) . . . . ?
N005 C00E C00J C00C -12.2(6) . . . . ?
N005 C00E C00J C00G 174.0(4) . . . . ?
O006 N00B C00O C00G 3.9(6) . . . . ?
O006 N00B C00O C00Q -172.7(4) . . . . ?
N007 C00U C00V N005 45.0(5) . . . . ?
N007 C00U C00V C00T 174.6(4) . . . . ?
N007 C00U C00Y C012 178.1(4) . . . . ?
N008 C00K C00L C00N 178.9(4) . . . . ?
N008 C00K C00P C00F -176.2(4) . . . . ?
O009 N008 C00K C00L 161.3(4) . . . . ?
O009 N008 C00K C00P -19.8(6) . . . . ?
O1 N00B C00O C00G -176.9(4) . . . . ?
O1 N00B C00O C00Q 6.5(6) . . . . ?
N00B C00O C00Q C00M 176.9(4) . . . . ?
C00C C00M C00Q C00O 1.7(6) . . . . ?
C00E N005 C00V C00T 28.1(6) . . . . ?
C00E N005 C00V C00U 156.2(4) . . . . ?
C00F C00I C00N C00L 4.2(6) . . . . ?
C00F C00I C00N C00S -176.2(4) . . . . ?
C00G C00O C00Q C00M 0.5(6) . . . . ?
C00H C00M C00Q C00O -176.0(4) . . . . ?
C00I C00F C00P C00K -1.8(6) . . . . ?
C00I C00F C00R C010 -60.5(5) . . . . ?
C00I C00F C00R C011 60.4(5) . . . . ?
C00I C00F C00R C014 179.8(4) . . . . ?
C00I C00N C00S N007 3.0(8) . . . . ?
C00J C00C C00M C00H 175.7(3) . . . . ?
C00J C00C C00M C00Q -1.9(5) . . . . ?
C00J C00G C00O N00B -178.8(4) . . . . ?
C00J C00G C00O C00Q -2.3(6) . . . . ?
C00K C00L C00N C00I -3.4(7) . . . . ?
C00K C00L C00N C00S 177.0(4) . . . . ?
C00L C00K C00P C00F 2.7(6) . . . . ?
C00L C00N C00S N007 -177.4(5) . . . . ?
C00M C00C C00J C00E -173.4(3) . . . . ?
C00M C00C C00J C00G 0.1(5) . . . . ?
C00O C00G C00J C00C 2.0(6) . . . . ?
C00O C00G C00J C00E 175.9(4) . . . . ?
C00P C00F C00I O003 176.5(4) . . . . ?
C00P C00F C00I C00N -1.6(6) . . . . ?
C00P C00F C00R C010 121.3(4) . . . . ?
C00P C00F C00R C011 -117.8(4) . . . . ?
C00P C00F C00R C014 1.6(6) . . . . ?
C00P C00K C00L C00N 0.0(7) . . . . ?
C00R C00F C00I O003 -1.8(6) . . . . ?
C00R C00F C00I C00N -179.9(4) . . . . ?
C00R C00F C00P C00K 176.5(4) . . . . ?
C00S N007 C00U C00V 133.2(5) . . . . ?
C00S N007 C00U C00Y 8.2(7) . . . . ?
C00T C00Z C012 C00Y 52.8(7) . . . . ?
C00U N007 C00S C00N 175.9(5) . . . . ?
C00U C00Y C012 C00Z -54.1(7) . . . . ?
C00V N005 C00E C00J 172.2(4) . . . . ?
C00V C00T C00Z C012 -50.2(6) . . . . ?
C00V C00U C00Y C012 56.0(6) . . . . ?
C00W C00H C00M C00C 54.9(5) . . . . ?
C00W C00H C00M C00Q -127.6(4) . . . . ?
C00X C00H C00M C00C -65.4(5) . . . . ?
C00X C00H C00M C00Q 112.1(4) . . . . ?
C00Y C00U C00V N005 173.3(4) . . . . ?
C00Y C00U C00V C00T -57.1(5) . . . . ?
C00Z C00T C00V N005 177.2(4) . . . . ?
C00Z C00T C00V C00U 52.0(6) . . . . ?
C013 C00H C00M C00C 174.5(4) . . . . ?
C013 C00H C00M C00Q -7.9(5) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted in Parabar oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_wv3ipro_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2496015'
loop_
_audit_author_name
_audit_author_address
'Dr. Wen Zhou'
;University of Calgary
Canada
;
_audit_update_record             
;
2025-10-16 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_audit_creation_date             2022-06-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C34 H48 Cr N3 O4), 3(C4 H8 O)'
_chemical_formula_sum            'C80 H120 Cl0 Cr2 N6 O11'
_chemical_formula_weight         1445.81
_chemical_absolute_configuration ad
_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           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   14.9068(8)
_cell_length_b                   13.4404(8)
_cell_length_c                   21.2637(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.155(4)
_cell_angle_gamma                90
_cell_volume                     4206.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6995
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.461
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.222
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22287
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         1.812
_diffrn_ambient_temperature      210(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                7339
_reflns_number_total             8613
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.707
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.314
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8613
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0831
_refine_ls_restrained_S_all      1.109
_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)+(0.1623P)²+6.2865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2501
_refine_ls_wR_factor_ref         0.2707
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.91042
 0.08958
2. Restrained distances
 C43-C39 = C41-C39
 1.5 with sigma of 0.02
 O6-C40 = O6-C43
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cr3(0.5) N1(0.5) O6(0.5) H12A(0.5) H12B(0.5) H12C(0.5) H12D(0.5)
 H12E(0.5) H12F(0.5) H13A(0.5) H13B(0.5) H13C(0.5) H13D(0.5) H13E(0.5)
 H13F(0.5) H16A(0.5) H16B(0.5) H16C(0.5) H16D(0.5) H16E(0.5) H16F(0.5) Cr2(0.5)
 N2(0.5) H29A(0.5) H29B(0.5) H29C(0.5) H29D(0.5) H29E(0.5) H29F(0.5) H30A(0.5)
 H30B(0.5) H30C(0.5) H30D(0.5) H30E(0.5) H30F(0.5) H33A(0.5) H33B(0.5)
 H33C(0.5) H33D(0.5) H33E(0.5) H33F(0.5) C40(0.5) H40A(0.5) H40B(0.5) C39(0.5)
 H39A(0.5) H39B(0.5) C41(0.5) H41A(0.5) H41B(0.5) C43(0.5) H43A(0.5) H43B(0.5)
5.a Riding coordinates:
 C1(H1AB,H1A), C3(H3), C18(H18A,H18B), C20(H20)
5.b Ternary CH refined with riding coordinates:
 C11(H11), C28(H28)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2AB,H2A), C19(H19A,H19B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
 C38(H38A,H38B), C40(H40A,H40B), C39(H39A,H39B), C41(H41A,H41B), C43(H43A,H43B)
5.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C10(H10), C21(H21), C25(H25), C27(H27)
5.e Disordered Me refined with riding coordinates:
 C12(H12A,H12B,H12C,H12D,H12E,H12F), C13(H13A,H13B,H13C,H13D,H13E,H13F),
 C16(H16A,H16B,H16C,H16D,H16E,H16F), C29(H29A,H29B,H29C,H29D,H29E,H29F),
 C30(H30A,H30B,H30C,H30D,H30E,H30F), C33(H33A,H33B,H33C,H33D,H33E,H33F)
5.f Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C)
;
_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
O1 O 0.4203(4) 0.9328(4) 0.4629(3) 0.0643(18) Uani 1 1 d . . . . .
O3 O 0.0722(4) 0.9147(4) 0.3271(3) 0.0555(14) Uani 1 1 d . . . . .
Cr3 Cr 0.51273(14) 0.84271(13) 0.48540(9) 0.0325(5) Uani 0.5 1 d . . P . .
N1 N 0.5635(8) 0.8495(9) 0.4280(5) 0.045(3) Uani 0.5 1 d . . P . .
N3 N 0.4241(4) 0.7288(4) 0.4606(3) 0.0354(12) Uani 1 1 d . . . . .
C1 C 0.4687(6) 0.4469(5) 0.4672(4) 0.058(2) Uani 1 1 d . . . . .
H1AB H 0.513775 0.452888 0.438465 0.070 Uiso 1 1 d R U . . .
H1A H 0.434394 0.385231 0.457226 0.070 Uiso 1 1 d R U . . .
C2 C 0.4104(5) 0.5408(5) 0.4587(4) 0.0478(18) Uani 1 1 d . . . . .
H2AB H 0.373482 0.540774 0.416219 0.057 Uiso 1 1 calc R U . . .
H2A H 0.369161 0.541481 0.490295 0.057 Uiso 1 1 calc R U . . .
C3 C 0.4699(4) 0.6332(5) 0.4666(3) 0.0367(14) Uani 1 1 d . . . . .
H3 H 0.510697 0.629428 0.434225 0.044 Uiso 1 1 d R U . . .
C4 C 0.3432(5) 0.7391(5) 0.4290(4) 0.0406(15) Uani 1 1 d . . . . .
H4 H 0.311565 0.680697 0.414920 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2971(4) 0.8328(6) 0.4132(3) 0.0398(14) Uani 1 1 d . . . . .
C6 C 0.3364(5) 0.9253(6) 0.4295(3) 0.0424(16) Uani 1 1 d . . . . .
O6 O 0.7005(14) -0.0616(16) 0.3400(10) 0.113(6) Uani 0.5 1 d D U P . .
C7 C 0.2872(5) 1.0147(5) 0.4069(3) 0.0411(15) Uani 1 1 d . . . . .
C8 C 0.2034(5) 1.0020(5) 0.3739(3) 0.0420(15) Uani 1 1 d . . . . .
H8 H 0.170257 1.059534 0.359862 0.050 Uiso 1 1 calc R U . . .
C9 C 0.1611(5) 0.9090(6) 0.3585(3) 0.0405(15) Uani 1 1 d . . . . .
C10 C 0.2072(5) 0.8247(6) 0.3780(3) 0.0446(16) Uani 1 1 d . . . . .
H10 H 0.180458 0.762004 0.368681 0.054 Uiso 1 1 calc R U . . .
C11 C 0.0354(5) 0.8305(8) 0.2909(4) 0.058(2) Uani 1 1 d . . . . .
H11 H 0.048895 0.767079 0.314239 0.070 Uiso 1 1 calc R U . . .
C12 C -0.0681(8) 0.8562(12) 0.2798(6) 0.101(4) Uani 1 1 d . . . . .
H12A H -0.101747 0.803636 0.255204 0.152 Uiso 0.5 1 calc R U P . .
H12B H -0.088993 0.862336 0.320617 0.152 Uiso 0.5 1 calc R U P . .
H12C H -0.077952 0.918562 0.256827 0.152 Uiso 0.5 1 calc R U P . .
H12D H -0.077381 0.919387 0.299894 0.152 Uiso 0.5 1 calc R U P . .
H12E H -0.090135 0.860687 0.234482 0.152 Uiso 0.5 1 calc R U P . .
H12F H -0.101176 0.804461 0.298272 0.152 Uiso 0.5 1 calc R U P . .
C13 C 0.0687(11) 0.8316(15) 0.2302(7) 0.126(5) Uani 1 1 d . U . . .
H13A H 0.044408 0.774816 0.204933 0.188 Uiso 0.5 1 calc R U P . .
H13B H 0.049388 0.892499 0.207550 0.188 Uiso 0.5 1 calc R U P . .
H13C H 0.134562 0.828260 0.237677 0.188 Uiso 0.5 1 calc R U P . .
H13D H 0.107830 0.888900 0.228507 0.188 Uiso 0.5 1 calc R U P . .
H13E H 0.102850 0.771218 0.225890 0.188 Uiso 0.5 1 calc R U P . .
H13F H 0.017677 0.835457 0.195763 0.188 Uiso 0.5 1 calc R U P . .
C14 C 0.3281(6) 1.1171(5) 0.4238(4) 0.0486(18) Uani 1 1 d . . . . .
C15 C 0.2674(6) 1.2010(5) 0.3925(4) 0.0513(19) Uani 1 1 d . . . . .
H15A H 0.208149 1.196827 0.405794 0.077 Uiso 1 1 calc R U . . .
H15B H 0.260537 1.194684 0.346579 0.077 Uiso 1 1 calc R U . . .
H15C H 0.294926 1.264704 0.405405 0.077 Uiso 1 1 calc R U . . .
C16 C 0.4204(6) 1.1258(6) 0.4007(5) 0.059(2) Uani 1 1 d . . . . .
H16A H 0.412121 1.115916 0.354909 0.089 Uiso 0.5 1 calc R U P . .
H16B H 0.445740 1.191359 0.410945 0.089 Uiso 0.5 1 calc R U P . .
H16C H 0.461526 1.075613 0.421502 0.089 Uiso 0.5 1 calc R U P . .
H16D H 0.467470 1.139343 0.436662 0.089 Uiso 0.5 1 calc R U P . .
H16E H 0.433852 1.063900 0.380625 0.089 Uiso 0.5 1 calc R U P . .
H16F H 0.418065 1.179646 0.370069 0.089 Uiso 0.5 1 calc R U P . .
C17 C 0.3430(7) 1.1328(7) 0.4953(4) 0.065(2) Uani 1 1 d . . . . .
H17A H 0.286783 1.120247 0.511407 0.097 Uiso 1 1 calc R U . . .
H17B H 0.362316 1.200779 0.504825 0.097 Uiso 1 1 calc R U . . .
H17C H 0.389556 1.087367 0.515272 0.097 Uiso 1 1 calc R U . . .
Cr2 Cr 1.00461(13) 0.66062(14) 0.47642(9) 0.0320(5) Uani 0.5 1 d . . P . .
O2 O 0.9118(3) 0.5695(4) 0.4754(2) 0.0433(12) Uani 1 1 d . . . . .
O4 O 0.5726(3) 0.5912(4) 0.3298(3) 0.0512(13) Uani 1 1 d . . . . .
N2 N 1.0248(8) 0.6586(9) 0.4078(5) 0.044(2) Uani 0.5 1 d . . P . .
N4 N 0.9126(4) 0.7714(4) 0.4817(3) 0.0371(12) Uani 1 1 d . . . . .
C18 C 0.9496(5) 1.0554(5) 0.5069(5) 0.0533(19) Uani 1 1 d . . . . .
H18A H 0.944604 1.060010 0.552180 0.064 Uiso 1 1 d R U . . .
H18B H 0.919755 1.113935 0.485370 0.064 Uiso 1 1 d R U . . .
C19 C 0.8999(5) 0.9603(5) 0.4776(4) 0.0440(16) Uani 1 1 d . . . . .
H19A H 0.837548 0.959209 0.486797 0.053 Uiso 1 1 calc R U . . .
H19B H 0.897174 0.960757 0.431214 0.053 Uiso 1 1 calc R U . . .
C20 C 0.9500(4) 0.8696(5) 0.5053(3) 0.0358(13) Uani 1 1 d . . . . .
H20 H 0.949797 0.871731 0.551787 0.043 Uiso 1 1 d R U . . .
C21 C 0.8315(4) 0.7631(5) 0.4523(3) 0.0368(14) Uani 1 1 d . . . . .
H21 H 0.796527 0.821504 0.446465 0.044 Uiso 1 1 calc R U . . .
C22 C 0.7883(4) 0.6713(5) 0.4269(3) 0.0404(14) Uani 1 1 d . . . . .
C23 C 0.8322(5) 0.5784(5) 0.4396(3) 0.0385(15) Uani 1 1 d . . . . .
C24 C 0.7843(5) 0.4906(5) 0.4136(3) 0.0394(14) Uani 1 1 d . . . . .
C25 C 0.6995(5) 0.5028(5) 0.3770(3) 0.0406(15) Uani 1 1 d . . . . .
H25 H 0.668416 0.446006 0.359383 0.049 Uiso 1 1 calc R U . . .
C26 C 0.6586(5) 0.5942(6) 0.3652(3) 0.0439(16) Uani 1 1 d . . . . .
C27 C 0.7014(5) 0.6799(6) 0.3889(3) 0.0441(16) Uani 1 1 d . . . . .
H27 H 0.673908 0.742405 0.380214 0.053 Uiso 1 1 calc R U . . .
C28 C 0.5353(5) 0.6797(7) 0.2971(4) 0.057(2) Uani 1 1 d . . . . .
H28 H 0.542825 0.736172 0.327386 0.068 Uiso 1 1 calc R U . . .
C29 C 0.5842(9) 0.7026(13) 0.2433(7) 0.118(6) Uani 1 1 d . . . . .
H29A H 0.558756 0.762108 0.221633 0.177 Uiso 0.5 1 calc R U P . .
H29B H 0.648098 0.713298 0.259417 0.177 Uiso 0.5 1 calc R U P . .
H29C H 0.577844 0.647238 0.213614 0.177 Uiso 0.5 1 calc R U P . .
H29D H 0.631042 0.652988 0.241477 0.177 Uiso 0.5 1 calc R U P . .
H29E H 0.541701 0.701798 0.203693 0.177 Uiso 0.5 1 calc R U P . .
H29F H 0.611955 0.767858 0.249495 0.177 Uiso 0.5 1 calc R U P . .
C30 C 0.4343(6) 0.6578(8) 0.2783(5) 0.065(2) Uani 1 1 d . . . . .
H30A H 0.404439 0.714637 0.255927 0.097 Uiso 0.5 1 calc R U P . .
H30B H 0.426372 0.599882 0.250790 0.097 Uiso 0.5 1 calc R U P . .
H30C H 0.407724 0.644943 0.316322 0.097 Uiso 0.5 1 calc R U P . .
H30D H 0.421251 0.591671 0.292765 0.097 Uiso 0.5 1 calc R U P . .
H30E H 0.399318 0.706426 0.297902 0.097 Uiso 0.5 1 calc R U P . .
H30F H 0.417966 0.661365 0.232370 0.097 Uiso 0.5 1 calc R U P . .
C31 C 0.8293(5) 0.3872(6) 0.4242(4) 0.0436(16) Uani 1 1 d . . . . .
C32 C 0.9187(6) 0.3836(7) 0.3991(5) 0.063(2) Uani 1 1 d . . . . .
H32A H 0.908064 0.395749 0.353559 0.094 Uiso 1 1 calc R U . . .
H32B H 0.946274 0.318628 0.407556 0.094 Uiso 1 1 calc R U . . .
H32C H 0.959200 0.434300 0.420114 0.094 Uiso 1 1 calc R U . . .
C33 C 0.8427(7) 0.3629(7) 0.4964(4) 0.067(3) Uani 1 1 d . . . . .
H33A H 0.784555 0.365654 0.511231 0.100 Uiso 0.5 1 calc R U P . .
H33B H 0.868273 0.296703 0.503467 0.100 Uiso 0.5 1 calc R U P . .
H33C H 0.883778 0.411108 0.519510 0.100 Uiso 0.5 1 calc R U P . .
H33D H 0.906515 0.349989 0.511574 0.100 Uiso 0.5 1 calc R U P . .
H33E H 0.822798 0.418940 0.519339 0.100 Uiso 0.5 1 calc R U P . .
H33F H 0.807293 0.304535 0.503295 0.100 Uiso 0.5 1 calc R U P . .
C34 C 0.7683(7) 0.3060(7) 0.3874(5) 0.068(3) Uani 1 1 d . . . . .
H34A H 0.757528 0.322184 0.342332 0.103 Uiso 1 1 calc R U . . .
H34B H 0.710777 0.303095 0.403123 0.103 Uiso 1 1 calc R U . . .
H34C H 0.798479 0.242009 0.393567 0.103 Uiso 1 1 calc R U . . .
O5 O 0.2184(7) 0.5707(7) 0.3325(3) 0.099(3) Uani 1 1 d . . . . .
C35 C 0.2153(12) 0.5360(12) 0.2746(7) 0.124(5) Uani 1 1 d . U . . .
H35A H 0.277603 0.523350 0.267330 0.148 Uiso 1 1 calc R U . . .
H35B H 0.189520 0.587374 0.244304 0.148 Uiso 1 1 calc R U . . .
C36 C 0.1607(10) 0.4419(11) 0.2607(7) 0.109(5) Uani 1 1 d . . . . .
H36A H 0.199696 0.384877 0.255155 0.130 Uiso 1 1 calc R U . . .
H36B H 0.114350 0.449026 0.222720 0.130 Uiso 1 1 calc R U . . .
C37 C 0.1180(9) 0.4322(9) 0.3213(6) 0.089(4) Uani 1 1 d . . . . .
H37A H 0.055514 0.457407 0.314808 0.107 Uiso 1 1 calc R U . . .
H37B H 0.118453 0.363085 0.335950 0.107 Uiso 1 1 calc R U . . .
C38 C 0.1794(11) 0.4958(12) 0.3667(7) 0.114(5) Uani 1 1 d . U . . .
H38A H 0.144988 0.526691 0.397129 0.137 Uiso 1 1 calc R U . . .
H38B H 0.227611 0.454905 0.390589 0.137 Uiso 1 1 calc R U . . .
C40 C 0.6129(13) -0.0259(16) 0.3430(12) 0.080(5) Uani 0.5 1 d D U P . .
H40A H 0.602000 -0.022082 0.387207 0.096 Uiso 0.5 1 calc R U P . .
H40B H 0.566551 -0.068497 0.318653 0.096 Uiso 0.5 1 calc R U P . .
C39 C 0.6686(16) 0.071(2) 0.2601(11) 0.089(7) Uani 0.5 1 d D U P . .
H39A H 0.631288 0.060542 0.218372 0.106 Uiso 0.5 1 calc R U P . .
H39B H 0.706635 0.130416 0.259455 0.106 Uiso 0.5 1 calc R U P . .
C41 C 0.6131(15) 0.0712(16) 0.3151(11) 0.078(6) Uani 0.5 1 d D U P . .
H41A H 0.639315 0.119208 0.347614 0.093 Uiso 0.5 1 calc R U P . .
H41B H 0.550510 0.091633 0.299156 0.093 Uiso 0.5 1 calc R U P . .
C43 C 0.721(3) -0.018(3) 0.2848(18) 0.173(16) Uani 0.5 1 d D U P . .
H43A H 0.712110 -0.068796 0.251157 0.207 Uiso 0.5 1 calc R U P . .
H43B H 0.785171 -0.000447 0.292122 0.207 Uiso 0.5 1 calc R U P . .


_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
O1 Cr3 1.840(6) . ?
O1 Cr3 1.822(6) 2_656 ?
O1 C6 1.340(9) . ?
O3 C9 1.388(8) . ?
O3 C11 1.427(11) . ?
Cr3 Cr3 0.777(4) 2_656 ?
Cr3 N1 2.315(10) 2_656 ?
Cr3 N1 1.538(10) . ?
Cr3 N3 2.036(6) . ?
Cr3 N3 2.051(6) 2_656 ?
N3 C3 1.451(8) . ?
N3 C4 1.291(9) . ?
C1 C1 1.550(16) 2_656 ?
C1 H1AB 0.9801 . ?
C1 H1A 0.9800 . ?
C1 C2 1.526(10) . ?
C2 H2AB 0.9800 . ?
C2 H2A 0.9800 . ?
C2 C3 1.521(10) . ?
C3 C3 1.553(12) 2_656 ?
C3 H3 0.9901 . ?
C4 H4 0.9400 . ?
C4 C5 1.449(10) . ?
C5 C6 1.395(11) . ?
C5 C10 1.431(9) . ?
C6 C7 1.448(9) . ?
O6 C40 1.40(2) . ?
O6 C43 1.39(2) . ?
C7 C8 1.343(10) . ?
C7 C14 1.525(10) . ?
C8 H8 0.9400 . ?
C8 C9 1.415(11) . ?
C9 C10 1.355(10) . ?
C10 H10 0.9400 . ?
C11 H11 0.9900 . ?
C11 C12 1.563(14) . ?
C11 C13 1.455(16) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 H12E 0.9700 . ?
C12 H12F 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C13 H13E 0.9700 . ?
C13 H13F 0.9700 . ?
C14 C15 1.531(10) . ?
C14 C16 1.538(12) . ?
C14 C17 1.514(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9700 . ?
C16 H16E 0.9700 . ?
C16 H16F 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
Cr2 Cr2 1.033(4) 2_756 ?
Cr2 O2 1.922(5) 2_756 ?
Cr2 O2 1.846(5) . ?
Cr2 N2 1.536(10) . ?
Cr2 N4 2.045(6) 2_756 ?
Cr2 N4 2.040(6) . ?
O2 C23 1.310(9) . ?
O4 C26 1.380(8) . ?
O4 C28 1.443(9) . ?
N4 C20 1.489(8) . ?
N4 C21 1.274(9) . ?
C18 C18 1.575(15) 2_756 ?
C18 H18A 0.9798 . ?
C18 H18B 0.9801 . ?
C18 C19 1.558(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 C20 1.501(9) . ?
C20 C20 1.541(12) 2_756 ?
C20 H20 0.9900 . ?
C21 H21 0.9400 . ?
C21 C22 1.455(9) . ?
C22 C23 1.415(10) . ?
C22 C27 1.418(9) . ?
C23 C24 1.444(10) . ?
C24 C25 1.384(9) . ?
C24 C31 1.544(10) . ?
C25 H25 0.9400 . ?
C25 C26 1.377(11) . ?
C26 C27 1.373(10) . ?
C27 H27 0.9400 . ?
C28 H28 0.9900 . ?
C28 C29 1.484(15) . ?
C28 C30 1.524(11) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C29 H29D 0.9700 . ?
C29 H29E 0.9700 . ?
C29 H29F 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C30 H30D 0.9700 . ?
C30 H30E 0.9700 . ?
C30 H30F 0.9700 . ?
C31 C32 1.514(11) . ?
C31 C33 1.549(11) . ?
C31 C34 1.551(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C33 H33D 0.9700 . ?
C33 H33E 0.9700 . ?
C33 H33F 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
O5 C35 1.310(16) . ?
O5 C38 1.419(14) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 C36 1.508(17) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 C37 1.532(16) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 C38 1.490(19) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 C41 1.43(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 C41 1.54(2) . ?
C39 C43 1.48(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 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
Cr3 O1 Cr3 24.51(13) 2_656 . ?
C6 O1 Cr3 130.2(5) . 2_656 ?
C6 O1 Cr3 133.3(5) . . ?
C9 O3 C11 118.1(6) . . ?
O1 Cr3 O1 92.0(3) 2_656 . ?
O1 Cr3 N1 74.8(4) . 2_656 ?
O1 Cr3 N1 77.6(4) 2_656 2_656 ?
O1 Cr3 N3 157.9(3) 2_656 . ?
O1 Cr3 N3 90.0(2) . . ?
O1 Cr3 N3 153.5(3) . 2_656 ?
O1 Cr3 N3 90.0(2) 2_656 2_656 ?
Cr3 Cr3 O1 79.0(3) 2_656 2_656 ?
Cr3 Cr3 O1 76.5(3) 2_656 . ?
Cr3 Cr3 N1 176.6(5) 2_656 . ?
Cr3 Cr3 N1 2.3(3) 2_656 2_656 ?
Cr3 Cr3 N3 78.0(3) 2_656 2_656 ?
Cr3 Cr3 N3 80.1(3) 2_656 . ?
N1 Cr3 O1 98.5(6) . 2_656 ?
N1 Cr3 O1 101.4(5) . . ?
N1 Cr3 N1 174.3(8) . 2_656 ?
N1 Cr3 N3 104.4(5) . 2_656 ?
N1 Cr3 N3 102.7(5) . . ?
N3 Cr3 N1 81.7(3) . 2_656 ?
N3 Cr3 N1 79.9(4) 2_656 2_656 ?
N3 Cr3 N3 78.8(3) . 2_656 ?
Cr3 N1 Cr3 1.14(15) . 2_656 ?
Cr3 N3 Cr3 21.93(11) . 2_656 ?
C3 N3 Cr3 116.3(4) . 2_656 ?
C3 N3 Cr3 111.4(4) . . ?
C4 N3 Cr3 124.6(5) . . ?
C4 N3 Cr3 121.3(5) . 2_656 ?
C4 N3 C3 121.9(5) . . ?
C1 C1 H1AB 100.8 2_656 . ?
C1 C1 H1A 114.4 2_656 . ?
H1AB C1 H1A 108.7 . . ?
C2 C1 C1 110.9(6) . 2_656 ?
C2 C1 H1AB 107.0 . . ?
C2 C1 H1A 113.9 . . ?
C1 C2 H2AB 109.5 . . ?
C1 C2 H2A 109.5 . . ?
H2AB C2 H2A 108.1 . . ?
C3 C2 C1 110.5(6) . . ?
C3 C2 H2AB 109.5 . . ?
C3 C2 H2A 109.5 . . ?
N3 C3 C2 117.1(5) . . ?
N3 C3 C3 106.0(4) . 2_656 ?
N3 C3 H3 108.5 . . ?
C2 C3 C3 110.1(5) . 2_656 ?
C2 C3 H3 107.0 . . ?
C3 C3 H3 107.9 2_656 . ?
N3 C4 H4 117.1 . . ?
N3 C4 C5 125.7(6) . . ?
C5 C4 H4 117.1 . . ?
C6 C5 C4 123.5(6) . . ?
C6 C5 C10 121.3(6) . . ?
C10 C5 C4 115.2(6) . . ?
O1 C6 C5 121.2(6) . . ?
O1 C6 C7 119.6(6) . . ?
C5 C6 C7 119.1(6) . . ?
C43 O6 C40 103(2) . . ?
C6 C7 C14 120.5(6) . . ?
C8 C7 C6 116.6(6) . . ?
C8 C7 C14 122.7(6) . . ?
C7 C8 H8 117.4 . . ?
C7 C8 C9 125.2(6) . . ?
C9 C8 H8 117.4 . . ?
O3 C9 C8 114.8(6) . . ?
C10 C9 O3 126.2(7) . . ?
C10 C9 C8 118.8(6) . . ?
C5 C10 H10 120.5 . . ?
C9 C10 C5 118.9(7) . . ?
C9 C10 H10 120.5 . . ?
O3 C11 H11 112.5 . . ?
O3 C11 C12 101.0(8) . . ?
O3 C11 C13 108.3(10) . . ?
C12 C11 H11 112.5 . . ?
C13 C11 H11 112.5 . . ?
C13 C11 C12 109.4(10) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
C7 C14 C15 112.1(6) . . ?
C7 C14 C16 109.7(6) . . ?
C15 C14 C16 107.6(7) . . ?
C17 C14 C7 110.6(7) . . ?
C17 C14 C15 108.4(7) . . ?
C17 C14 C16 108.3(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Cr2 Cr2 O2 70.0(2) 2_756 2_756 ?
Cr2 Cr2 O2 78.2(2) 2_756 . ?
Cr2 Cr2 N2 176.3(5) 2_756 . ?
Cr2 Cr2 N4 75.1(2) 2_756 2_756 ?
Cr2 Cr2 N4 75.6(2) 2_756 . ?
O2 Cr2 O2 90.2(3) . 2_756 ?
O2 Cr2 N4 88.6(2) . . ?
O2 Cr2 N4 152.6(3) . 2_756 ?
O2 Cr2 N4 86.4(2) 2_756 2_756 ?
O2 Cr2 N4 145.1(3) 2_756 . ?
N2 Cr2 O2 106.6(5) . 2_756 ?
N2 Cr2 O2 103.7(5) . . ?
N2 Cr2 N4 107.5(5) . . ?
N2 Cr2 N4 103.3(5) . 2_756 ?
N4 Cr2 N4 79.0(3) . 2_756 ?
Cr2 O2 Cr2 31.75(14) . 2_756 ?
C23 O2 Cr2 123.6(4) . . ?
C23 O2 Cr2 134.6(5) . 2_756 ?
C26 O4 C28 119.4(6) . . ?
Cr2 N4 Cr2 29.31(13) . 2_756 ?
C20 N4 Cr2 109.3(4) . 2_756 ?
C20 N4 Cr2 116.5(4) . . ?
C21 N4 Cr2 127.6(5) . 2_756 ?
C21 N4 Cr2 120.2(5) . . ?
C21 N4 C20 121.2(5) . . ?
C18 C18 H18A 114.0 2_756 . ?
C18 C18 H18B 106.8 2_756 . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C18 109.4(5) . 2_756 ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 C18 109.5(6) . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
N4 C20 C19 116.9(5) . . ?
N4 C20 C20 105.7(4) . 2_756 ?
N4 C20 H20 107.5 . . ?
C19 C20 C20 112.1(5) . 2_756 ?
C19 C20 H20 106.7 . . ?
C20 C20 H20 107.6 2_756 . ?
N4 C21 H21 117.1 . . ?
N4 C21 C22 125.9(6) . . ?
C22 C21 H21 117.1 . . ?
C23 C22 C21 120.8(6) . . ?
C23 C22 C27 122.2(6) . . ?
C27 C22 C21 116.9(6) . . ?
O2 C23 C22 122.7(6) . . ?
O2 C23 C24 119.6(6) . . ?
C22 C23 C24 117.6(6) . . ?
C23 C24 C31 120.2(6) . . ?
C25 C24 C23 118.0(6) . . ?
C25 C24 C31 121.7(6) . . ?
C24 C25 H25 118.4 . . ?
C26 C25 C24 123.2(6) . . ?
C26 C25 H25 118.4 . . ?
C25 C26 O4 114.8(7) . . ?
C27 C26 O4 124.2(7) . . ?
C27 C26 C25 121.0(6) . . ?
C22 C27 H27 121.0 . . ?
C26 C27 C22 118.0(7) . . ?
C26 C27 H27 121.0 . . ?
O4 C28 H28 108.9 . . ?
O4 C28 C29 110.0(9) . . ?
O4 C28 C30 104.8(7) . . ?
C29 C28 H28 108.9 . . ?
C29 C28 C30 115.1(8) . . ?
C30 C28 H28 108.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C24 C31 C33 108.6(6) . . ?
C24 C31 C34 110.7(6) . . ?
C32 C31 C24 111.3(7) . . ?
C32 C31 C33 111.1(7) . . ?
C32 C31 C34 106.1(7) . . ?
C33 C31 C34 109.0(7) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H33D C33 H33E 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 O5 C38 105.9(10) . . ?
O5 C35 H35A 108.6 . . ?
O5 C35 H35B 108.6 . . ?
O5 C35 C36 114.8(11) . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C35 C36 H36A 111.6 . . ?
C35 C36 H36B 111.6 . . ?
C35 C36 C37 100.9(11) . . ?
H36A C36 H36B 109.4 . . ?
C37 C36 H36A 111.6 . . ?
C37 C36 H36B 111.6 . . ?
C36 C37 H37A 111.4 . . ?
C36 C37 H37B 111.4 . . ?
H37A C37 H37B 109.3 . . ?
C38 C37 C36 101.6(10) . . ?
C38 C37 H37A 111.4 . . ?
C38 C37 H37B 111.4 . . ?
O5 C38 C37 109.5(11) . . ?
O5 C38 H38A 109.8 . . ?
O5 C38 H38B 109.8 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
O6 C40 H40A 111.1 . . ?
O6 C40 H40B 111.1 . . ?
O6 C40 C41 103.3(18) . . ?
H40A C40 H40B 109.1 . . ?
C41 C40 H40A 111.1 . . ?
C41 C40 H40B 111.1 . . ?
H39A C39 H39B 110.5 . . ?
C41 C39 H39A 113.2 . . ?
C41 C39 H39B 113.2 . . ?
C43 C39 H39A 113.2 . . ?
C43 C39 H39B 113.2 . . ?
C43 C39 C41 93(2) . . ?
C40 C41 C39 110.5(17) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
O6 C43 C39 118(3) . . ?
O6 C43 H43A 107.8 . . ?
O6 C43 H43B 107.8 . . ?
C39 C43 H43A 107.8 . . ?
C39 C43 H43B 107.8 . . ?
H43A C43 H43B 107.1 . . ?

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
O1 Cr3 N1 Cr3 52(10) . . . 2_656 ?
O1 Cr3 N1 Cr3 -42(10) 2_656 . . 2_656 ?
O1 C6 C7 C8 -179.8(7) . . . . ?
O1 C6 C7 C14 -3.1(11) . . . . ?
O3 C9 C10 C5 -176.3(7) . . . . ?
Cr3 O1 Cr3 O1 -78.2(3) 2_656 . . 2_656 ?
Cr3 O1 Cr3 N1 -1.6(4) 2_656 . . 2_656 ?
Cr3 O1 Cr3 N1 -177.3(6) 2_656 . . . ?
Cr3 O1 Cr3 N3 15.9(6) 2_656 . . 2_656 ?
Cr3 O1 Cr3 N3 79.8(3) 2_656 . . . ?
Cr3 O1 C6 C5 -21.1(12) 2_656 . . . ?
Cr3 O1 C6 C5 11.7(12) . . . . ?
Cr3 O1 C6 C7 162.0(6) 2_656 . . . ?
Cr3 O1 C6 C7 -165.2(6) . . . . ?
Cr3 N3 C3 C2 171.6(5) . . . . ?
Cr3 N3 C3 C2 148.2(5) 2_656 . . . ?
Cr3 N3 C3 C3 48.4(7) . . . 2_656 ?
Cr3 N3 C3 C3 25.0(8) 2_656 . . 2_656 ?
Cr3 N3 C4 C5 17.0(10) 2_656 . . . ?
Cr3 N3 C4 C5 -8.9(10) . . . . ?
N3 Cr3 N1 Cr3 -134(10) 2_656 . . 2_656 ?
N3 Cr3 N1 Cr3 144(10) . . . 2_656 ?
N3 C4 C5 C6 1.7(11) . . . . ?
N3 C4 C5 C10 -179.5(7) . . . . ?
C1 C1 C2 C3 56.6(11) 2_656 . . . ?
C1 C2 C3 N3 -179.3(6) . . . . ?
C1 C2 C3 C3 -58.2(9) . . . 2_656 ?
C3 N3 C4 C5 -171.2(7) . . . . ?
C4 N3 C3 C2 -23.9(9) . . . . ?
C4 N3 C3 C3 -147.2(7) . . . 2_656 ?
C4 C5 C6 O1 -1.9(11) . . . . ?
C4 C5 C6 C7 175.0(7) . . . . ?
C4 C5 C10 C9 -176.5(7) . . . . ?
C5 C6 C7 C8 3.2(10) . . . . ?
C5 C6 C7 C14 179.9(7) . . . . ?
C6 O1 Cr3 O1 -172.3(10) . . . 2_656 ?
C6 O1 Cr3 Cr3 -94.2(8) . . . 2_656 ?
C6 O1 Cr3 N1 88.6(10) . . . . ?
C6 O1 Cr3 N1 -95.8(9) . . . 2_656 ?
C6 O1 Cr3 N3 -14.4(8) . . . . ?
C6 O1 Cr3 N3 -78.3(11) . . . 2_656 ?
C6 C5 C10 C9 2.3(11) . . . . ?
C6 C7 C8 C9 -1.4(11) . . . . ?
C6 C7 C14 C15 177.1(7) . . . . ?
C6 C7 C14 C16 57.6(9) . . . . ?
C6 C7 C14 C17 -61.8(9) . . . . ?
O6 C40 C41 C39 36(3) . . . . ?
C7 C8 C9 O3 176.4(7) . . . . ?
C7 C8 C9 C10 0.0(11) . . . . ?
C8 C7 C14 C15 -6.5(10) . . . . ?
C8 C7 C14 C16 -125.9(8) . . . . ?
C8 C7 C14 C17 114.7(8) . . . . ?
C8 C9 C10 C5 -0.4(10) . . . . ?
C9 O3 C11 C12 165.8(8) . . . . ?
C9 O3 C11 C13 -79.3(11) . . . . ?
C10 C5 C6 O1 179.3(7) . . . . ?
C10 C5 C6 C7 -3.8(10) . . . . ?
C11 O3 C9 C8 158.7(7) . . . . ?
C11 O3 C9 C10 -25.2(11) . . . . ?
C14 C7 C8 C9 -178.1(7) . . . . ?
Cr2 Cr2 O2 C23 121.8(6) 2_756 . . . ?
Cr2 O2 C23 C22 1.8(11) 2_756 . . . ?
Cr2 O2 C23 C22 -37.0(9) . . . . ?
Cr2 O2 C23 C24 145.7(5) . . . . ?
Cr2 O2 C23 C24 -175.4(5) 2_756 . . . ?
Cr2 N4 C20 C19 146.7(5) . . . . ?
Cr2 N4 C20 C19 177.6(5) 2_756 . . . ?
Cr2 N4 C20 C20 52.2(7) 2_756 . . 2_756 ?
Cr2 N4 C20 C20 21.2(7) . . . 2_756 ?
Cr2 N4 C21 C22 16.6(10) . . . . ?
Cr2 N4 C21 C22 -17.8(10) 2_756 . . . ?
O2 Cr2 O2 Cr2 69.5(2) 2_756 . . 2_756 ?
O2 Cr2 O2 C23 -168.7(6) 2_756 . . . ?
O2 C23 C24 C25 178.7(6) . . . . ?
O2 C23 C24 C31 -4.1(10) . . . . ?
O4 C26 C27 C22 177.3(7) . . . . ?
N2 Cr2 O2 Cr2 176.7(5) . . . 2_756 ?
N2 Cr2 O2 C23 -61.5(7) . . . . ?
N4 Cr2 O2 Cr2 -13.1(5) 2_756 . . 2_756 ?
N4 Cr2 O2 Cr2 -75.6(2) . . . 2_756 ?
N4 Cr2 O2 C23 108.8(7) 2_756 . . . ?
N4 Cr2 O2 C23 46.2(6) . . . . ?
N4 C21 C22 C23 7.1(11) . . . . ?
N4 C21 C22 C27 -172.5(7) . . . . ?
C18 C18 C19 C20 58.2(10) 2_756 . . . ?
C18 C19 C20 N4 -179.1(6) . . . . ?
C18 C19 C20 C20 -56.9(8) . . . 2_756 ?
C20 N4 C21 C22 179.5(6) . . . . ?
C21 N4 C20 C19 -16.8(9) . . . . ?
C21 N4 C20 C20 -142.3(7) . . . 2_756 ?
C21 C22 C23 O2 1.6(10) . . . . ?
C21 C22 C23 C24 178.9(6) . . . . ?
C21 C22 C27 C26 -179.0(7) . . . . ?
C22 C23 C24 C25 1.3(9) . . . . ?
C22 C23 C24 C31 178.5(6) . . . . ?
C23 C22 C27 C26 1.5(11) . . . . ?
C23 C24 C25 C26 -1.1(10) . . . . ?
C23 C24 C31 C32 -57.5(9) . . . . ?
C23 C24 C31 C33 65.1(8) . . . . ?
C23 C24 C31 C34 -175.3(7) . . . . ?
C24 C25 C26 O4 -177.6(7) . . . . ?
C24 C25 C26 C27 1.0(11) . . . . ?
C25 C24 C31 C32 119.5(8) . . . . ?
C25 C24 C31 C33 -117.8(8) . . . . ?
C25 C24 C31 C34 1.8(10) . . . . ?
C25 C26 C27 C22 -1.1(11) . . . . ?
C26 O4 C28 C29 69.9(11) . . . . ?
C26 O4 C28 C30 -165.8(7) . . . . ?
C27 C22 C23 O2 -178.8(7) . . . . ?
C27 C22 C23 C24 -1.6(10) . . . . ?
C28 O4 C26 C25 -159.9(7) . . . . ?
C28 O4 C26 C27 21.6(11) . . . . ?
C31 C24 C25 C26 -178.2(7) . . . . ?
O5 C35 C36 C37 8(2) . . . . ?
C35 O5 C38 C37 -23.7(18) . . . . ?
C35 C36 C37 C38 -20.0(16) . . . . ?
C36 C37 C38 O5 27.6(16) . . . . ?
C38 O5 C35 C36 9(2) . . . . ?
C40 O6 C43 C39 21(5) . . . . ?
C41 C39 C43 O6 1(4) . . . . ?
C43 O6 C40 C41 -33(3) . . . . ?
C43 C39 C41 C40 -22(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.91042
2 0.08958

####################################################################### 
# 
# 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_cu_wvcrsalh2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2496013'
loop_
_audit_author_name
_audit_author_address
'Dr. Wen Zhou'
;University of Calgary
Canada
;
_audit_update_record             
;
2025-10-16 deposited with the CCDC.	2026-03-24 downloaded from the CCDC.
;
_audit_creation_date             2023-03-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.121(C28 H36 Cr N3 O2)'
_chemical_formula_sum            'C3.39 H4.36 Cr0.12 N0.36 O0.24'
_chemical_formula_weight         60.44
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.1430(2)
_cell_length_b                   12.8048(2)
_cell_length_c                   15.4554(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.9150(10)
_cell_angle_gamma                90
_cell_volume                     2562.19(8)
_cell_formula_units_Z            33
_cell_measurement_reflns_used    9587
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      64.010
_cell_measurement_theta_min      4.512
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.898
_exptl_absorpt_correction_T_max  0.7525
_exptl_absorpt_correction_T_min  0.5858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1241 before and 0.0647 after correction.
The Ratio of minimum to maximum transmission is 0.7785.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1060
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            86125
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        64.622
_diffrn_reflns_theta_max         64.622
_diffrn_reflns_theta_min         4.512
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker PHOTON II 14 CPAD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.65
_diffrn_source_power             0.02925
_diffrn_source_voltage           45.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3986
_reflns_number_total             4220
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.046
_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)+(0.0572P)²+0.6614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0924
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00F(H00F), C00I(H00I)
2.b Secondary CH2 refined with riding coordinates:
 C00N(H00B,H00C), C00P(H00D,H00E), C00S(H00P,H00R), C00U(H00V,H00W)
2.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00G(H00G), C00H(H00H), C00L(H00L), C00M(H00M),
 C00O(H00O), C00Q(H00Q)
2.d Idealised Me refined as rotating group:
 C00R(H00J,H00K,H00N), C00T(H00S,H00T,H00U), C00V(H00X,H00Y,H), C00W(H00Z,HA,
 HB), C00X(H00,HC,HD), C00Y(H1,HE,HF)
;
_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 0.53887(2) 0.72131(2) 0.43145(2) 0.03663(11) Uani 1 1 d . . . . .
O002 O 0.61749(9) 0.60084(9) 0.41059(8) 0.0454(3) Uani 1 1 d . . . . .
O003 O 0.65560(9) 0.76728(10) 0.51209(9) 0.0478(3) Uani 1 1 d . . . . .
N004 N 0.45043(10) 0.81066(11) 0.49537(9) 0.0407(3) Uani 1 1 d . . . . .
N005 N 0.41227(10) 0.62852(11) 0.42343(9) 0.0391(3) Uani 1 1 d . . . . .
N006 N 0.52509(13) 0.78332(13) 0.34414(11) 0.0546(4) Uani 1 1 d . . . . .
C007 C 0.58650(13) 0.51567(13) 0.36614(10) 0.0380(4) Uani 1 1 d . . . . .
C008 C 0.48646(13) 0.47481(13) 0.36667(10) 0.0395(4) Uani 1 1 d . . . . .
C009 C 0.40872(13) 0.53133(14) 0.40212(11) 0.0415(4) Uani 1 1 d . . . . .
H009 H 0.350353 0.494218 0.410454 0.050 Uiso 1 1 calc R U . . .
C00A C 0.45858(15) 0.37658(14) 0.32889(12) 0.0486(4) Uani 1 1 d . . . . .
H00A H 0.394452 0.347855 0.332508 0.058 Uiso 1 1 calc R U . . .
C00B C 0.67027(13) 0.84301(13) 0.57054(11) 0.0404(4) Uani 1 1 d . . . . .
C00C C 0.58611(14) 0.89814(14) 0.59538(11) 0.0433(4) Uani 1 1 d . . . . .
C00D C 0.77290(14) 0.86813(14) 0.61152(11) 0.0434(4) Uani 1 1 d . . . . .
C00E C 0.65513(14) 0.46206(13) 0.31913(11) 0.0433(4) Uani 1 1 d . . . . .
C00F C 0.34068(13) 0.79381(14) 0.45755(12) 0.0436(4) Uani 1 1 d . . . . .
H00F H 0.331919 0.815373 0.395869 0.052 Uiso 1 1 calc R U . . .
C00G C 0.48070(14) 0.87667(14) 0.55665(12) 0.0451(4) Uani 1 1 d . . . . .
H00G H 0.429783 0.914201 0.578094 0.054 Uiso 1 1 calc R U . . .
C00H C 0.78466(15) 0.94454(15) 0.67595(12) 0.0519(5) Uani 1 1 d . . . . .
H00H H 0.851106 0.961074 0.703986 0.062 Uiso 1 1 calc R U . . .
C00I C 0.32353(13) 0.67654(15) 0.45766(12) 0.0447(4) Uani 1 1 d . . . . .
H00I H 0.326217 0.653674 0.518527 0.054 Uiso 1 1 calc R U . . .
C00J C 0.86564(14) 0.81269(16) 0.58425(12) 0.0483(4) Uani 1 1 d . . . . .
C00K C 0.75928(15) 0.50972(15) 0.30865(13) 0.0512(5) Uani 1 1 d . . . . .
C00L C 0.60419(16) 0.97537(15) 0.66081(12) 0.0516(5) Uani 1 1 d . . . . .
H00L H 0.548894 1.011404 0.676865 0.062 Uiso 1 1 calc R U . . .
C00M C 0.70224(17) 0.99761(16) 0.70073(12) 0.0565(5) Uani 1 1 d . . . . .
H00M H 0.714012 1.048212 0.744478 0.068 Uiso 1 1 calc R U . . .
C00N C 0.26042(14) 0.85275(16) 0.49802(14) 0.0531(5) Uani 1 1 d . . . . .
H00B H 0.273262 0.927266 0.496484 0.064 Uiso 1 1 calc R U . . .
H00C H 0.263769 0.831862 0.558769 0.064 Uiso 1 1 calc R U . . .
C00O C 0.62154(17) 0.36747(15) 0.28117(13) 0.0543(5) Uani 1 1 d . . . . .
H00O H 0.665140 0.331398 0.250219 0.065 Uiso 1 1 calc R U . . .
C00P C 0.21745(14) 0.65029(17) 0.40605(15) 0.0584(5) Uani 1 1 d . . . . .
H00D H 0.204666 0.576024 0.410408 0.070 Uiso 1 1 calc R U . . .
H00E H 0.215243 0.667211 0.344584 0.070 Uiso 1 1 calc R U . . .
C00Q C 0.52632(17) 0.32351(15) 0.28679(14) 0.0577(5) Uani 1 1 d . . . . .
H00Q H 0.508613 0.258367 0.262109 0.069 Uiso 1 1 calc R U . . .
C00R C 0.86370(15) 0.8279(2) 0.48520(13) 0.0601(5) Uani 1 1 d . . . . .
H00J H 0.799823 0.801601 0.453059 0.090 Uiso 1 1 calc R U . . .
H00K H 0.920389 0.790776 0.467904 0.090 Uiso 1 1 calc R U . . .
H00N H 0.869670 0.900940 0.472846 0.090 Uiso 1 1 calc R U . . .
C00S C 0.15390(15) 0.82739(18) 0.44520(16) 0.0632(6) Uani 1 1 d . . . . .
H00P H 0.101311 0.861933 0.471833 0.076 Uiso 1 1 calc R U . . .
H00R H 0.149425 0.854102 0.385930 0.076 Uiso 1 1 calc R U . . .
C00T C 0.82778(17) 0.5288(2) 0.39747(17) 0.0723(6) Uani 1 1 d . . . . .
H00S H 0.793116 0.574849 0.431845 0.108 Uiso 1 1 calc R U . . .
H00T H 0.891649 0.559891 0.388634 0.108 Uiso 1 1 calc R U . . .
H00U H 0.841677 0.463509 0.427791 0.108 Uiso 1 1 calc R U . . .
C00U C 0.13362(16) 0.71165(18) 0.44155(19) 0.0677(6) Uani 1 1 d . . . . .
H00V H 0.067493 0.698603 0.404415 0.081 Uiso 1 1 calc R U . . .
H00W H 0.129384 0.686781 0.500108 0.081 Uiso 1 1 calc R U . . .
C00V C 0.96878(16) 0.8562(2) 0.63263(16) 0.0696(6) Uani 1 1 d . . . . .
H00X H 0.973682 0.928991 0.619201 0.104 Uiso 1 1 calc R U . . .
H00Y H 1.024772 0.819027 0.614159 0.104 Uiso 1 1 calc R U . . .
H H 0.972362 0.847636 0.694798 0.104 Uiso 1 1 calc R U . . .
C00W C 0.86316(18) 0.69631(18) 0.60716(17) 0.0665(6) Uani 1 1 d . . . . .
H00Z H 0.867282 0.688473 0.669441 0.100 Uiso 1 1 calc R U . . .
HA H 0.920727 0.661600 0.589015 0.100 Uiso 1 1 calc R U . . .
HB H 0.799933 0.665986 0.577369 0.100 Uiso 1 1 calc R U . . .
C00X C 0.7402(2) 0.6138(2) 0.26030(19) 0.0772(7) Uani 1 1 d . . . . .
H00 H 0.698841 0.602391 0.203568 0.116 Uiso 1 1 calc R U . . .
HC H 0.805110 0.644110 0.253325 0.116 Uiso 1 1 calc R U . . .
HD H 0.704656 0.660361 0.293627 0.116 Uiso 1 1 calc R U . . .
C00Y C 0.8198(2) 0.4394(2) 0.2557(2) 0.0933(9) Uani 1 1 d . . . . .
H1 H 0.829765 0.372158 0.283388 0.140 Uiso 1 1 calc R U . . .
HE H 0.885709 0.470385 0.253247 0.140 Uiso 1 1 calc R U . . .
HF H 0.781812 0.431359 0.197188 0.140 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 O002 1.9146(12) . ?
Cr01 O003 1.8961(12) . ?
Cr01 N004 2.0079(14) . ?
Cr01 N005 2.0310(14) . ?
Cr01 N006 1.5492(17) . ?
O002 C007 1.316(2) . ?
O003 C00B 1.317(2) . ?
N004 C00F 1.476(2) . ?
N004 C00G 1.281(2) . ?
N005 C009 1.286(2) . ?
N005 C00I 1.494(2) . ?
C007 C008 1.416(2) . ?
C007 C00E 1.428(2) . ?
C008 C009 1.436(2) . ?
C008 C00A 1.408(2) . ?
C009 H009 0.9300 . ?
C00A H00A 0.9300 . ?
C00A C00Q 1.370(3) . ?
C00B C00C 1.420(2) . ?
C00B C00D 1.425(2) . ?
C00C C00G 1.438(3) . ?
C00C C00L 1.405(2) . ?
C00D C00H 1.386(3) . ?
C00D C00J 1.531(3) . ?
C00E C00K 1.533(3) . ?
C00E C00O 1.385(3) . ?
C00F H00F 0.9800 . ?
C00F C00I 1.518(3) . ?
C00F C00N 1.517(2) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00H C00M 1.387(3) . ?
C00I H00I 0.9800 . ?
C00I C00P 1.520(3) . ?
C00J C00R 1.539(3) . ?
C00J C00V 1.535(3) . ?
C00J C00W 1.533(3) . ?
C00K C00T 1.526(3) . ?
C00K C00X 1.528(3) . ?
C00K C00Y 1.529(3) . ?
C00L H00L 0.9300 . ?
C00L C00M 1.360(3) . ?
C00M H00M 0.9300 . ?
C00N H00B 0.9700 . ?
C00N H00C 0.9700 . ?
C00N C00S 1.529(3) . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.389(3) . ?
C00P H00D 0.9700 . ?
C00P H00E 0.9700 . ?
C00P C00U 1.530(3) . ?
C00Q H00Q 0.9300 . ?
C00R H00J 0.9600 . ?
C00R H00K 0.9600 . ?
C00R H00N 0.9600 . ?
C00S H00P 0.9700 . ?
C00S H00R 0.9700 . ?
C00S C00U 1.505(3) . ?
C00T H00S 0.9600 . ?
C00T H00T 0.9600 . ?
C00T H00U 0.9600 . ?
C00U H00V 0.9700 . ?
C00U H00W 0.9700 . ?
C00V H00X 0.9600 . ?
C00V H00Y 0.9600 . ?
C00V H 0.9600 . ?
C00W H00Z 0.9600 . ?
C00W HA 0.9600 . ?
C00W HB 0.9600 . ?
C00X H00 0.9600 . ?
C00X HC 0.9600 . ?
C00X HD 0.9600 . ?
C00Y H1 0.9600 . ?
C00Y HE 0.9600 . ?
C00Y HF 0.9600 . ?

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
O002 Cr01 N004 156.47(6) . . ?
O002 Cr01 N005 88.77(5) . . ?
O003 Cr01 O002 87.81(5) . . ?
O003 Cr01 N004 88.34(5) . . ?
O003 Cr01 N005 141.57(6) . . ?
N004 Cr01 N005 79.96(6) . . ?
N006 Cr01 O002 104.58(7) . . ?
N006 Cr01 O003 111.93(8) . . ?
N006 Cr01 N004 98.38(7) . . ?
N006 Cr01 N005 105.97(8) . . ?
C007 O002 Cr01 128.93(10) . . ?
C00B O003 Cr01 133.32(11) . . ?
C00F N004 Cr01 109.32(11) . . ?
C00G N004 Cr01 127.41(12) . . ?
C00G N004 C00F 123.19(14) . . ?
C009 N005 Cr01 125.10(12) . . ?
C009 N005 C00I 119.54(14) . . ?
C00I N005 Cr01 114.77(11) . . ?
O002 C007 C008 120.49(15) . . ?
O002 C007 C00E 119.90(15) . . ?
C008 C007 C00E 119.59(15) . . ?
C007 C008 C009 122.57(15) . . ?
C00A C008 C007 120.20(16) . . ?
C00A C008 C009 117.19(16) . . ?
N005 C009 C008 126.07(16) . . ?
N005 C009 H009 117.0 . . ?
C008 C009 H009 117.0 . . ?
C008 C00A H00A 120.1 . . ?
C00Q C00A C008 119.72(18) . . ?
C00Q C00A H00A 120.1 . . ?
O003 C00B C00C 121.53(15) . . ?
O003 C00B C00D 119.14(15) . . ?
C00C C00B C00D 119.31(15) . . ?
C00B C00C C00G 122.14(16) . . ?
C00L C00C C00B 120.10(17) . . ?
C00L C00C C00G 117.75(16) . . ?
C00B C00D C00J 120.70(15) . . ?
C00H C00D C00B 117.31(17) . . ?
C00H C00D C00J 121.98(16) . . ?
C007 C00E C00K 121.08(15) . . ?
C00O C00E C007 116.94(17) . . ?
C00O C00E C00K 121.94(16) . . ?
N004 C00F H00F 106.7 . . ?
N004 C00F C00I 106.22(14) . . ?
N004 C00F C00N 117.74(16) . . ?
C00I C00F H00F 106.7 . . ?
C00N C00F H00F 106.7 . . ?
C00N C00F C00I 112.19(15) . . ?
N004 C00G C00C 126.04(16) . . ?
N004 C00G H00G 117.0 . . ?
C00C C00G H00G 117.0 . . ?
C00D C00H H00H 118.4 . . ?
C00D C00H C00M 123.26(18) . . ?
C00M C00H H00H 118.4 . . ?
N005 C00I C00F 106.36(13) . . ?
N005 C00I H00I 108.4 . . ?
N005 C00I C00P 115.13(15) . . ?
C00F C00I H00I 108.4 . . ?
C00F C00I C00P 109.94(16) . . ?
C00P C00I H00I 108.4 . . ?
C00D C00J C00R 109.72(15) . . ?
C00D C00J C00V 112.07(17) . . ?
C00D C00J C00W 109.73(16) . . ?
C00V C00J C00R 107.49(17) . . ?
C00W C00J C00R 110.83(19) . . ?
C00W C00J C00V 106.97(18) . . ?
C00T C00K C00E 111.59(16) . . ?
C00T C00K C00X 108.81(19) . . ?
C00T C00K C00Y 107.2(2) . . ?
C00X C00K C00E 108.95(16) . . ?
C00X C00K C00Y 108.0(2) . . ?
C00Y C00K C00E 112.21(17) . . ?
C00C C00L H00L 119.9 . . ?
C00M C00L C00C 120.24(18) . . ?
C00M C00L H00L 119.9 . . ?
C00H C00M H00M 120.1 . . ?
C00L C00M C00H 119.75(17) . . ?
C00L C00M H00M 120.1 . . ?
C00F C00N H00B 110.1 . . ?
C00F C00N H00C 110.1 . . ?
C00F C00N C00S 108.18(17) . . ?
H00B C00N H00C 108.4 . . ?
C00S C00N H00B 110.1 . . ?
C00S C00N H00C 110.1 . . ?
C00E C00O H00O 118.2 . . ?
C00E C00O C00Q 123.58(18) . . ?
C00Q C00O H00O 118.2 . . ?
C00I C00P H00D 109.5 . . ?
C00I C00P H00E 109.5 . . ?
C00I C00P C00U 110.51(18) . . ?
H00D C00P H00E 108.1 . . ?
C00U C00P H00D 109.5 . . ?
C00U C00P H00E 109.5 . . ?
C00A C00Q C00O 119.67(17) . . ?
C00A C00Q H00Q 120.2 . . ?
C00O C00Q H00Q 120.2 . . ?
C00J C00R H00J 109.5 . . ?
C00J C00R H00K 109.5 . . ?
C00J C00R H00N 109.5 . . ?
H00J C00R H00K 109.5 . . ?
H00J C00R H00N 109.5 . . ?
H00K C00R H00N 109.5 . . ?
C00N C00S H00P 109.3 . . ?
C00N C00S H00R 109.3 . . ?
H00P C00S H00R 108.0 . . ?
C00U C00S C00N 111.66(18) . . ?
C00U C00S H00P 109.3 . . ?
C00U C00S H00R 109.3 . . ?
C00K C00T H00S 109.5 . . ?
C00K C00T H00T 109.5 . . ?
C00K C00T H00U 109.5 . . ?
H00S C00T H00T 109.5 . . ?
H00S C00T H00U 109.5 . . ?
H00T C00T H00U 109.5 . . ?
C00P C00U H00V 109.1 . . ?
C00P C00U H00W 109.1 . . ?
C00S C00U C00P 112.66(18) . . ?
C00S C00U H00V 109.1 . . ?
C00S C00U H00W 109.1 . . ?
H00V C00U H00W 107.8 . . ?
C00J C00V H00X 109.5 . . ?
C00J C00V H00Y 109.5 . . ?
C00J C00V H 109.5 . . ?
H00X C00V H00Y 109.5 . . ?
H00X C00V H 109.5 . . ?
H00Y C00V H 109.5 . . ?
C00J C00W H00Z 109.5 . . ?
C00J C00W HA 109.5 . . ?
C00J C00W HB 109.5 . . ?
H00Z C00W HA 109.5 . . ?
H00Z C00W HB 109.5 . . ?
HA C00W HB 109.5 . . ?
C00K C00X H00 109.5 . . ?
C00K C00X HC 109.5 . . ?
C00K C00X HD 109.5 . . ?
H00 C00X HC 109.5 . . ?
H00 C00X HD 109.5 . . ?
HC C00X HD 109.5 . . ?
C00K C00Y H1 109.5 . . ?
C00K C00Y HE 109.5 . . ?
C00K C00Y HF 109.5 . . ?
H1 C00Y HE 109.5 . . ?
H1 C00Y HF 109.5 . . ?
HE C00Y HF 109.5 . . ?

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 O002 C007 C008 -34.8(2) . . . . ?
Cr01 O002 C007 C00E 147.13(13) . . . . ?
Cr01 O003 C00B C00C 12.1(3) . . . . ?
Cr01 O003 C00B C00D -169.67(13) . . . . ?
Cr01 N004 C00F C00I 52.10(15) . . . . ?
Cr01 N004 C00F C00N 178.78(13) . . . . ?
Cr01 N004 C00G C00C -2.5(3) . . . . ?
Cr01 N005 C009 C008 -10.7(2) . . . . ?
Cr01 N005 C00I C00F 20.38(17) . . . . ?
Cr01 N005 C00I C00P 142.40(14) . . . . ?
O002 Cr01 O003 C00B -169.81(16) . . . . ?
O002 C007 C008 C009 10.6(2) . . . . ?
O002 C007 C008 C00A -171.52(15) . . . . ?
O002 C007 C00E C00K -8.6(2) . . . . ?
O002 C007 C00E C00O 173.64(16) . . . . ?
O003 C00B C00C C00G -1.8(3) . . . . ?
O003 C00B C00C C00L 177.14(16) . . . . ?
O003 C00B C00D C00H -176.69(16) . . . . ?
O003 C00B C00D C00J 3.7(3) . . . . ?
N004 Cr01 O003 C00B -13.02(16) . . . . ?
N004 C00F C00I N005 -45.34(17) . . . . ?
N004 C00F C00I C00P -170.61(15) . . . . ?
N004 C00F C00N C00S 177.00(16) . . . . ?
N005 Cr01 O003 C00B -84.55(18) . . . . ?
N005 C00I C00P C00U -174.62(17) . . . . ?
N006 Cr01 O003 C00B 85.35(17) . . . . ?
C007 C008 C009 N005 12.2(3) . . . . ?
C007 C008 C00A C00Q -4.0(3) . . . . ?
C007 C00E C00K C00T 60.0(2) . . . . ?
C007 C00E C00K C00X -60.1(2) . . . . ?
C007 C00E C00K C00Y -179.7(2) . . . . ?
C007 C00E C00O C00Q -0.1(3) . . . . ?
C008 C007 C00E C00K 173.31(16) . . . . ?
C008 C007 C00E C00O -4.5(2) . . . . ?
C008 C00A C00Q C00O -0.5(3) . . . . ?
C009 N005 C00I C00F -168.00(15) . . . . ?
C009 N005 C00I C00P -46.0(2) . . . . ?
C009 C008 C00A C00Q 173.94(17) . . . . ?
C00A C008 C009 N005 -165.69(17) . . . . ?
C00B C00C C00G N004 -2.5(3) . . . . ?
C00B C00C C00L C00M -0.1(3) . . . . ?
C00B C00D C00H C00M -1.0(3) . . . . ?
C00B C00D C00J C00R 57.2(2) . . . . ?
C00B C00D C00J C00V 176.57(18) . . . . ?
C00B C00D C00J C00W -64.8(2) . . . . ?
C00C C00B C00D C00H 1.6(2) . . . . ?
C00C C00B C00D C00J -178.04(16) . . . . ?
C00C C00L C00M C00H 0.7(3) . . . . ?
C00D C00B C00C C00G -179.99(16) . . . . ?
C00D C00B C00C C00L -1.1(3) . . . . ?
C00D C00H C00M C00L -0.2(3) . . . . ?
C00E C007 C008 C009 -171.29(15) . . . . ?
C00E C007 C008 C00A 6.6(2) . . . . ?
C00E C00O C00Q C00A 2.6(3) . . . . ?
C00F N004 C00G C00C -178.94(16) . . . . ?
C00F C00I C00P C00U -54.5(2) . . . . ?
C00F C00N C00S C00U 56.4(2) . . . . ?
C00G N004 C00F C00I -130.91(17) . . . . ?
C00G N004 C00F C00N -4.2(3) . . . . ?
C00G C00C C00L C00M 178.87(18) . . . . ?
C00H C00D C00J C00R -122.36(19) . . . . ?
C00H C00D C00J C00V -3.0(3) . . . . ?
C00H C00D C00J C00W 115.7(2) . . . . ?
C00I N005 C009 C008 178.56(15) . . . . ?
C00I C00F C00N C00S -59.3(2) . . . . ?
C00I C00P C00U C00S 53.6(3) . . . . ?
C00J C00D C00H C00M 178.61(18) . . . . ?
C00K C00E C00O C00Q -177.81(19) . . . . ?
C00L C00C C00G N004 178.57(17) . . . . ?
C00N C00F C00I N005 -175.30(15) . . . . ?
C00N C00F C00I C00P 59.4(2) . . . . ?
C00N C00S C00U C00P -55.0(3) . . . . ?
C00O C00E C00K C00T -122.3(2) . . . . ?
C00O C00E C00K C00X 117.5(2) . . . . ?
C00O C00E C00K C00Y -2.0(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted in Parabar oil'
_olex2_submission_special_instructions 'No special instructions were received'
