# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_rakk16_abs
_database_code_depnum_ccdc_archive 'CCDC 2154281'
loop_
_audit_author_name
_audit_author_address
'Samantha MacMillan'
;Cornell University
United States of America
;
_audit_update_record             
;
2022-02-23 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_audit_creation_date             2021-01-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H54 Cr N3 O3'
_chemical_formula_sum            'C27 H54 Cr N3 O3'
_chemical_formula_weight         520.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         C27H54CrN3O3
_chemical_oxdiff_usercomment     'Crystallized from ether.'
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                   9.75440(10)
_cell_length_b                   10.23250(10)
_cell_length_c                   15.2956(2)
_cell_angle_alpha                100.0300(10)
_cell_angle_beta                 93.7780(10)
_cell_angle_gamma                106.5100(10)
_cell_volume                     1430.56(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19302
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      76.9030
_cell_measurement_theta_min      2.9440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.522
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear purple'
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             570
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 5 2 0.0835
-5 -1 5 0.0966
1 -2 10 0.0741
6 -1 1 0.1345
-3 -5 1 0.0820
4 -6 -2 0.0796
-1 -6 5 0.0849
4 -6 3 0.0832
-5 5 -2 0.1018
-4 -3 4 0.0919
-3 -4 -4 0.0935
3 -4 -7 0.0816
0 4 6 0.0938
-3 4 7 0.0957
-1 7 -1 0.0813
-1 6 -5 0.0710
-3 6 -4 0.0774
0 4 -9 0.0607
-4 4 -7 0.0898
1 4 -9 0.0721
-1 0 -9 0.0720
1 0 -10 0.0659
5 0 -5 0.1180
-1 -4 -4 0.0856
4 -4 -6 0.0778

_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.147
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.6574 5.3261 1.9316 0.1952 0.8140 0.5471
-5.4851 -0.5270 4.8006 0.2512 -0.0600 0.9661
1.0245 -1.6663 9.6695 0.9721 -0.2330 0.0282
6.0046 -0.5342 1.3974 0.3666 -0.0881 -0.9262
-2.7197 -4.8994 1.0317 -0.1750 -0.7309 0.6597
4.4046 -5.5303 -1.8341 -0.2025 -0.8441 -0.4965
-0.9692 -5.7267 4.8032 0.2525 -0.8508 0.4608
3.7172 -6.0789 3.2578 0.2713 -0.9152 -0.2981
-5.4445 4.7839 -1.5867 -0.2153 0.7266 0.6525
-4.3359 -3.1058 4.0828 0.1343 -0.4518 0.8820
-2.8523 -3.5495 -3.8119 -0.6286 -0.5372 0.5623
3.1711 -3.7599 -6.6662 -0.6847 -0.5852 -0.4344
-0.1570 4.2183 6.0356 0.7578 0.6477 -0.0783
-3.1304 3.7750 6.6703 0.6873 0.5874 0.4272
-0.8684 6.5129 -0.6172 0.1288 0.9809 -0.1456
-0.6691 6.2691 -4.5864 -0.2775 0.9358 -0.2175
-3.0827 6.2738 -3.6551 -0.2795 0.9426 0.1827
-0.3822 4.0544 -8.7968 -0.7737 0.5933 -0.2224
-3.8171 3.8161 -7.0247 -0.7394 0.5670 0.3631
1.4433 3.6423 -8.5510 -0.6892 0.5285 -0.4956
-1.4172 -0.4142 -8.9622 -0.9881 -0.0781 0.1326
1.4834 -0.3437 -9.6165 -0.9355 -0.0739 -0.3456
5.4562 -0.0358 -5.3481 -0.3279 -0.0258 -0.9443
-1.3825 -4.4567 -4.2146 -0.6421 -0.6772 0.3593
4.1429 -3.8038 -5.8293 -0.5615 -0.5918 -0.5784

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30784
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.734
_diffrn_reflns_theta_min         2.956
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  22.00   0.50    0.07    --   50.09 -19.00-120.00   80
  2  ω     32.00  66.00   0.50    0.27    --  104.00 -61.00 -90.00   68
  3  ω     73.00  99.00   0.50    0.27    --  104.00 -77.00-120.00   52
  4  ω     79.00 106.00   0.50    0.27    --  104.00 -79.00-155.55   54
  5  ω     70.00  96.00   0.50    0.27    --  104.00-125.00-150.00   52
  6  ω     61.00  87.00   0.50    0.27    --  104.00-125.00-180.00   52
  7  ω     43.00 106.00   0.50    0.27    --  104.00 -94.00-180.00  126
  8  ω     37.00  72.00   0.50    0.27    --  104.00 -94.00-120.00   70
  9  ω     61.00 105.00   0.50    0.27    --  104.00 -77.00 -60.00   88
 10  ω     79.00 106.00   0.50    0.27    --  104.00 -94.00 -30.00   54
 11  ω     81.00 106.00   0.50    0.27    --  104.00 -77.00   0.00   50
 12  ω     81.00 106.00   0.50    0.27    --  104.00 -94.00   0.00   50
 13  ω     80.00 112.00   0.50    0.27    --  104.00-125.00 -30.00   64
 14  ω     89.00 132.00   0.50    0.27    --  104.00-156.00 -17.00   86
 15  ω     83.00 108.00   0.50    0.27    --  104.00-113.00 -41.93   50
 16  ω     87.00 112.00   0.50    0.27    --  104.00-125.00 -60.00   50
 17  ω     86.00 129.00   0.50    0.27    --  104.00-157.00 -50.88   86
 18  ω     73.00  99.00   0.50    0.07    --   50.09-156.00 -17.00   52
 19  ω     63.00  89.00   0.50    0.27    --  104.00 -76.00 -19.12   52
 20  ω     67.00  93.00   0.50    0.27    --  104.00 -94.00 -60.00   52
 21  ω     50.00  76.00   0.50    0.27    --  104.00-125.00 -30.00   52
 22  ω     54.00  92.00   0.50    0.27    --  104.00-125.00   0.00   76
 23  ω     51.00  79.00   0.50    0.27    --  104.00-157.00 -50.88   56
 24  ω     32.00  64.00   0.50    0.27    --  104.00 -94.00 -30.00   64
 25  ω     33.00  63.00   0.50    0.27    --  104.00 -61.00 -30.00   60
 26  ω     32.00  71.00   0.50    0.27    --  104.00 -61.00  30.00   78
 27  ω     36.00  62.00   0.50    0.27    --  104.00 -77.00   0.00   52
 28  ω     33.00  58.00   0.50    0.27    --  104.00 -94.00  30.00   50
 29  ω     35.00  71.00   0.50    0.27    --  104.00 -61.00  60.00   72
 30  ω     81.00 106.00   0.50    0.27    --  104.00 -99.00 112.45   50
 31  ω     71.00  97.00   0.50    0.27    --  104.00-119.00 138.00   52
 32  ω     71.00 106.00   0.50    0.27    --  104.00 -94.00 120.00   70
 33  ω     51.00 112.00   0.50    0.27    --  104.00-125.00 120.00  122
 34  ω     42.00  91.00   0.50    0.07    --   50.09-119.00 138.00   98
 35  ω     35.00  61.00   0.50    0.27    --  104.00 -99.00 112.45   52
 36  ω     32.00  78.00   0.50    0.27    --  104.00 -77.00 120.00   92
 37  ω     41.00  66.00   0.50    0.27    --  104.00-125.00  60.00   50
 38  ω     34.00  90.00   0.50    0.27    --  104.00-125.00  90.00  112
 39  ω     33.00  71.00   0.50    0.27    --  104.00 -61.00 120.00   76
 40  ω     32.00  64.00   0.50    0.27    --  104.00 -61.00  90.00   64
 41  ω    114.00 157.00   0.50    0.27    --  104.00  15.00 150.00   86
 42  ω    140.00 166.00   0.50    0.27    --  104.00  30.00  60.00   52
 43  ω    148.00 174.00   0.50    0.27    --  104.00  30.00  30.00   52
 44  ω    151.00 176.00   0.50    0.27    --  104.00  61.00   0.00   50
 45  ω    138.00 171.00   0.50    0.27    --  104.00  30.00   0.00   66
 46  ω    139.00 164.00   0.50    0.27    --  104.00  15.00  30.00   50
 47  ω    110.00 136.00   0.50    0.27    --  104.00  30.00  30.00   52
 48  ω     99.00 131.00   0.50    0.27    --  104.00  30.00   0.00   64
 49  ω     92.00 118.00   0.50    0.27    --  104.00  61.00   0.00   52
 50  ω    103.00 149.00   0.50    0.27    --  104.00 112.00  62.96   92
 51  ω    148.00 176.00   0.50    0.27    --  104.00 125.00  60.00   56
 52  ω    131.00 157.00   0.50    0.27    --  104.00 125.00 -30.00   52
 53  ω    139.00 171.00   0.50    0.27    --  104.00 125.00 -90.00   64
 54  ω    147.00 172.00   0.50    0.27    --  104.00 125.00-150.00   50
 55  ω    136.00 161.00   0.50    0.27    --  104.00 119.00-136.00   50
 56  ω    112.00 138.00   0.50    0.27    --  104.00  43.00-128.63   52
 57  ω    118.00 144.00   0.50    0.27    --  104.00  30.00-180.00   52
 58  ω    101.00 134.00   0.50    0.27    --  104.00  15.00-150.00   66
 59  ω     97.00 175.00   0.50    0.27    --  104.00  45.00 -90.00  156
 60  ω    115.00 141.00   0.50    0.27    --  104.00 156.00  19.00   52
 61  ω     97.00 134.00   0.50    0.27    --  104.00 125.00 -90.00   74
 62  ω     96.00 128.00   0.50    0.27    --  104.00 125.00 -30.00   64
 63  ω     74.00  99.00   0.50    0.07    --   50.09 156.00  19.00   50
 64  ω    148.00 175.00   0.50    0.27    --  104.00 125.00 150.00   54
 65  ω     35.00  68.00   0.50    0.27    --  104.00 -61.00-120.00   66
 66  ω     38.00  83.00   0.50    0.27    --  104.00 -94.00-150.00   90
 67  ω     33.00  67.00   0.50    0.27    --  104.00 -61.00-180.00   68
 68  ω     34.00  60.00   0.50    0.27    --  104.00 -77.00-180.00   52
 69  ω     78.00 110.00   0.50    0.27    --  104.00   0.00-120.00   64
 70  ω     96.00 176.00   0.50    0.27    --  104.00  45.00-120.00  160
 71  ω    100.00 155.00   0.50    0.27    --  104.00 125.00-180.00  110
 72  ω     35.00  61.00   0.50    0.27    --  104.00 -61.00   0.00   52
 73  ω     34.00  71.00   0.50    0.27    --  104.00-125.00 -60.00   74
 74  ω    -60.00 -32.00   0.50    0.07    --  -50.09 -77.00-180.00   56
 75  ω   -121.00 -52.00   0.50    0.07    --  -50.09-156.00 -17.00  138
 76  ω    -91.00 -37.00   0.50    0.07    --  -50.09 -77.00  30.00  108
 77  ω   -107.00 -78.00   0.50    0.27    --  -82.50-119.00 138.00   58
 78  ω   -122.00 -97.00   0.50    0.27    --  -82.50-156.00 -17.00   50
 79  ω   -119.00 -63.00   0.50    0.07    --  -50.09 -77.00-180.00  112
 80  ω   -128.00 -82.00   0.50    0.27    --  -82.50 -30.00-180.00   92
 81  ω    -64.00 -11.00   0.50    0.07    --  -50.09 119.00-136.00  106
 82  ω    -92.00 -67.00   0.50    0.07    --  -50.09 156.00  19.00   50
 83  ω    -93.00 -68.00   0.50    0.27    --  -82.50 156.00  19.00   50
 84  ω    -72.00 -47.00   0.50    0.27    --  -82.50 119.00-136.00   50
 85  ω    -23.00  22.00   0.50    0.07    --  -50.09  19.00 150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0403566000
_diffrn_orient_matrix_UB_12      0.0348468000
_diffrn_orient_matrix_UB_13      0.1022585000
_diffrn_orient_matrix_UB_21      -0.0017426000
_diffrn_orient_matrix_UB_22      0.1505715000
_diffrn_orient_matrix_UB_23      0.0020337000
_diffrn_orient_matrix_UB_31      -0.1609801000
_diffrn_orient_matrix_UB_32      -0.0426302000
_diffrn_orient_matrix_UB_33      0.0126278000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4913
_reflns_number_total             5171
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.62
_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       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.061
_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)+(0.0843P)²+0.4567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1285
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C15(H15A,
 H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cr Cr 0.26591(3) 0.63426(3) 0.30595(2) 0.01621(13) Uani 1 1 d . . . . .
O1 O 0.37195(13) 0.65871(14) 0.20681(9) 0.0194(3) Uani 1 1 d . . . . .
O2 O 0.10864(14) 0.48365(14) 0.32282(9) 0.0222(3) Uani 1 1 d . . . . .
O3 O 0.37502(14) 0.81257(14) 0.37698(9) 0.0202(3) Uani 1 1 d . . . . .
N1 N 0.49264(16) 0.77697(16) 0.20328(11) 0.0185(3) Uani 1 1 d . . . . .
N2 N 0.13223(16) 0.43734(17) 0.23405(11) 0.0178(3) Uani 1 1 d . . . . .
N3 N 0.27642(16) 0.74778(17) 0.43101(11) 0.0190(3) Uani 1 1 d . . . . .
C1 C 0.4457(2) 0.8507(2) 0.13687(14) 0.0219(4) Uani 1 1 d . . . . .
C2 C 0.5781(2) 0.9680(2) 0.12414(15) 0.0259(4) Uani 1 1 d . . . . .
H2A H 0.550897 1.012974 0.077885 0.031 Uiso 1 1 calc R U . . .
H2B H 0.608795 1.037158 0.179313 0.031 Uiso 1 1 calc R U . . .
C3 C 0.7030(2) 0.9149(2) 0.09848(15) 0.0284(5) Uani 1 1 d . . . . .
H3A H 0.675321 0.849410 0.041649 0.034 Uiso 1 1 calc R U . . .
H3B H 0.784495 0.991826 0.092273 0.034 Uiso 1 1 calc R U . . .
C4 C 0.7441(2) 0.8442(2) 0.17063(15) 0.0252(4) Uani 1 1 d . . . . .
H4A H 0.778710 0.912664 0.225897 0.030 Uiso 1 1 calc R U . . .
H4B H 0.822592 0.808257 0.153699 0.030 Uiso 1 1 calc R U . . .
C5 C 0.61843(19) 0.7239(2) 0.18734(13) 0.0214(4) Uani 1 1 d . . . . .
C6 C 0.6630(2) 0.6845(2) 0.27405(15) 0.0273(5) Uani 1 1 d . . . . .
H6A H 0.675782 0.761285 0.323058 0.041 Uiso 1 1 calc R U . . .
H6B H 0.751936 0.662305 0.269970 0.041 Uiso 1 1 calc R U . . .
H6C H 0.589507 0.605107 0.283780 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5885(2) 0.5971(2) 0.11010(15) 0.0264(4) Uani 1 1 d . . . . .
H7A H 0.496748 0.532092 0.112878 0.040 Uiso 1 1 calc R U . . .
H7B H 0.662623 0.553057 0.115247 0.040 Uiso 1 1 calc R U . . .
H7C H 0.587490 0.626980 0.054023 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3719(2) 0.7587(2) 0.04573(14) 0.0266(4) Uani 1 1 d . . . . .
H8A H 0.443563 0.737918 0.010319 0.040 Uiso 1 1 calc R U . . .
H8B H 0.319305 0.807132 0.015148 0.040 Uiso 1 1 calc R U . . .
H8C H 0.306749 0.673579 0.054947 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3400(2) 0.9206(2) 0.17941(16) 0.0272(4) Uani 1 1 d . . . . .
H9A H 0.251633 0.850866 0.182456 0.041 Uiso 1 1 calc R U . . .
H9B H 0.320876 0.983445 0.143794 0.041 Uiso 1 1 calc R U . . .
H9C H 0.381154 0.971360 0.238654 0.041 Uiso 1 1 calc R U . . .
C10 C 0.00626(19) 0.4311(2) 0.16840(13) 0.0195(4) Uani 1 1 d . . . . .
C11 C 0.0382(2) 0.3807(2) 0.07374(13) 0.0221(4) Uani 1 1 d . . . . .
H11A H -0.045784 0.367881 0.031750 0.026 Uiso 1 1 calc R U . . .
H11B H 0.117121 0.452346 0.059022 0.026 Uiso 1 1 calc R U . . .
C12 C 0.0770(2) 0.2460(2) 0.06198(14) 0.0246(4) Uani 1 1 d . . . . .
H12A H 0.100036 0.221971 0.001710 0.029 Uiso 1 1 calc R U . . .
H12B H -0.004012 0.171177 0.071442 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2060(2) 0.2650(2) 0.12934(15) 0.0252(4) Uani 1 1 d . . . . .
H13A H 0.287819 0.335349 0.116172 0.030 Uiso 1 1 calc R U . . .
H13B H 0.230043 0.178404 0.122601 0.030 Uiso 1 1 calc R U . . .
C14 C 0.1808(2) 0.3081(2) 0.22658(14) 0.0221(4) Uani 1 1 d . . . . .
C15 C 0.3237(2) 0.3471(2) 0.28635(17) 0.0321(5) Uani 1 1 d . . . . .
H15A H 0.389802 0.427074 0.271529 0.048 Uiso 1 1 calc R U . . .
H15B H 0.363098 0.270494 0.277284 0.048 Uiso 1 1 calc R U . . .
H15C H 0.308012 0.368123 0.347849 0.048 Uiso 1 1 calc R U . . .
C16 C 0.0742(2) 0.1884(2) 0.25872(16) 0.0296(5) Uani 1 1 d . . . . .
H16A H 0.042517 0.224648 0.313317 0.044 Uiso 1 1 calc R U . . .
H16B H 0.121101 0.120772 0.268991 0.044 Uiso 1 1 calc R U . . .
H16C H -0.007373 0.145300 0.213867 0.044 Uiso 1 1 calc R U . . .
C17 C -0.0020(2) 0.5788(2) 0.17541(15) 0.0252(4) Uani 1 1 d . . . . .
H17A H -0.027029 0.610675 0.233235 0.038 Uiso 1 1 calc R U . . .
H17B H -0.073932 0.580055 0.129874 0.038 Uiso 1 1 calc R U . . .
H17C H 0.089839 0.638899 0.167539 0.038 Uiso 1 1 calc R U . . .
C18 C -0.1388(2) 0.3404(2) 0.18874(15) 0.0256(4) Uani 1 1 d . . . . .
H18A H -0.145650 0.243904 0.170586 0.038 Uiso 1 1 calc R U . . .
H18B H -0.216309 0.359674 0.156552 0.038 Uiso 1 1 calc R U . . .
H18C H -0.145010 0.361177 0.251767 0.038 Uiso 1 1 calc R U . . .
C19 C 0.3540(2) 0.7117(2) 0.50876(13) 0.0206(4) Uani 1 1 d . . . . .
C20 C 0.4105(2) 0.8379(2) 0.58586(14) 0.0240(4) Uani 1 1 d . . . . .
H20A H 0.448864 0.808744 0.636762 0.029 Uiso 1 1 calc R U . . .
H20B H 0.489131 0.906078 0.567909 0.029 Uiso 1 1 calc R U . . .
C21 C 0.2974(2) 0.9065(2) 0.61467(15) 0.0275(5) Uani 1 1 d . . . . .
H21A H 0.340887 0.988445 0.661252 0.033 Uiso 1 1 calc R U . . .
H21B H 0.222431 0.842457 0.638401 0.033 Uiso 1 1 calc R U . . .
C22 C 0.2328(2) 0.9474(2) 0.53419(15) 0.0271(5) Uani 1 1 d . . . . .
H22A H 0.307260 1.018589 0.515405 0.033 Uiso 1 1 calc R U . . .
H22B H 0.158196 0.988152 0.552611 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1676(2) 0.8273(2) 0.45337(14) 0.0234(4) Uani 1 1 d . . . . .
C24 C 0.1351(2) 0.8885(2) 0.37357(16) 0.0291(5) Uani 1 1 d . . . . .
H24A H 0.222012 0.952462 0.362099 0.044 Uiso 1 1 calc R U . . .
H24B H 0.065187 0.936708 0.386250 0.044 Uiso 1 1 calc R U . . .
H24C H 0.097688 0.815011 0.321939 0.044 Uiso 1 1 calc R U . . .
C25 C 0.0272(2) 0.7268(2) 0.47072(16) 0.0289(5) Uani 1 1 d . . . . .
H25A H 0.000463 0.644087 0.424769 0.043 Uiso 1 1 calc R U . . .
H25B H -0.047750 0.770578 0.470367 0.043 Uiso 1 1 calc R U . . .
H25C H 0.040916 0.702748 0.527893 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4825(2) 0.6686(2) 0.47597(14) 0.0255(4) Uani 1 1 d . . . . .
H26A H 0.448852 0.588549 0.428085 0.038 Uiso 1 1 calc R U . . .
H26B H 0.533506 0.646245 0.524331 0.038 Uiso 1 1 calc R U . . .
H26C H 0.545933 0.743882 0.454919 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2527(2) 0.5867(2) 0.53838(15) 0.0273(5) Uani 1 1 d . . . . .
H27A H 0.183721 0.616704 0.572170 0.041 Uiso 1 1 calc R U . . .
H27B H 0.307848 0.547616 0.574889 0.041 Uiso 1 1 calc R U . . .
H27C H 0.203081 0.517532 0.486593 0.041 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
Cr O1 1.9037(13) . ?
Cr O2 1.9083(13) . ?
Cr O3 1.9223(14) . ?
Cr N2 2.1250(16) . ?
Cr N3 2.0375(16) . ?
O1 N1 1.4403(19) . ?
O2 N2 1.414(2) . ?
O3 N3 1.407(2) . ?
N1 C1 1.487(3) . ?
N1 C5 1.494(2) . ?
N2 C10 1.514(2) . ?
N2 C14 1.515(2) . ?
N3 C19 1.522(3) . ?
N3 C23 1.533(2) . ?
C1 C2 1.542(3) . ?
C1 C8 1.541(3) . ?
C1 C9 1.531(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.516(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.512(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.542(3) . ?
C5 C6 1.523(3) . ?
C5 C7 1.539(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.533(3) . ?
C10 C17 1.522(3) . ?
C10 C18 1.540(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.514(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.518(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.533(3) . ?
C14 C15 1.525(3) . ?
C14 C16 1.541(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.530(3) . ?
C19 C26 1.529(3) . ?
C19 C27 1.537(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.517(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.521(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.538(3) . ?
C23 C24 1.520(3) . ?
C23 C25 1.532(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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 Cr O2 131.15(6) . . ?
O1 Cr O3 93.69(6) . . ?
O1 Cr N2 90.56(6) . . ?
O1 Cr N3 135.15(6) . . ?
O2 Cr O3 135.16(6) . . ?
O2 Cr N2 40.61(6) . . ?
O2 Cr N3 93.68(6) . . ?
O3 Cr N2 175.46(5) . . ?
O3 Cr N3 41.51(6) . . ?
N3 Cr N2 134.29(6) . . ?
N1 O1 Cr 125.86(11) . . ?
N2 O2 Cr 77.96(9) . . ?
N3 O3 Cr 73.63(9) . . ?
O1 N1 C1 107.18(13) . . ?
O1 N1 C5 107.02(14) . . ?
C1 N1 C5 118.09(15) . . ?
O2 N2 Cr 61.43(8) . . ?
O2 N2 C10 110.70(13) . . ?
O2 N2 C14 110.86(15) . . ?
C10 N2 Cr 119.17(12) . . ?
C10 N2 C14 117.12(15) . . ?
C14 N2 Cr 121.55(12) . . ?
O3 N3 Cr 64.86(8) . . ?
O3 N3 C19 110.95(14) . . ?
O3 N3 C23 111.44(14) . . ?
C19 N3 Cr 118.17(12) . . ?
C19 N3 C23 117.14(15) . . ?
C23 N3 Cr 121.01(12) . . ?
N1 C1 C2 108.04(16) . . ?
N1 C1 C8 115.68(16) . . ?
N1 C1 C9 106.75(16) . . ?
C8 C1 C2 110.42(16) . . ?
C9 C1 C2 107.01(16) . . ?
C9 C1 C8 108.55(17) . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 112.47(17) . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 C2 108.77(17) . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
C3 C4 C5 113.24(17) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
N1 C5 C4 108.39(16) . . ?
N1 C5 C6 106.47(15) . . ?
N1 C5 C7 114.84(16) . . ?
C6 C5 C4 107.73(16) . . ?
C6 C5 C7 109.11(18) . . ?
C7 C5 C4 110.04(16) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 108.25(14) . . ?
N2 C10 C17 107.41(15) . . ?
N2 C10 C18 112.95(16) . . ?
C11 C10 C18 112.03(16) . . ?
C17 C10 C11 108.08(17) . . ?
C17 C10 C18 107.92(16) . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.95(17) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
C11 C12 C13 108.71(17) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C12 C13 C14 113.52(16) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
N2 C14 C13 108.03(16) . . ?
N2 C14 C15 107.61(16) . . ?
N2 C14 C16 112.97(16) . . ?
C13 C14 C16 111.88(17) . . ?
C15 C14 C13 108.72(18) . . ?
C15 C14 C16 107.47(18) . . ?
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 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 110.89(16) . . ?
N3 C19 C26 108.22(15) . . ?
N3 C19 C27 109.57(16) . . ?
C20 C19 C27 111.93(17) . . ?
C26 C19 C20 108.36(16) . . ?
C26 C19 C27 107.75(17) . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 C19 113.86(17) . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C20 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
C20 C21 C22 108.99(17) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
C21 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
C21 C22 C23 114.97(18) . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
N3 C23 C22 109.71(16) . . ?
C24 C23 N3 108.73(16) . . ?
C24 C23 C22 108.47(18) . . ?
C24 C23 C25 108.43(18) . . ?
C25 C23 N3 109.58(16) . . ?
C25 C23 C22 111.87(17) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
C19 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27A 109.5 . . ?
C19 C27 H27B 109.5 . . ?
C19 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
Cr O1 N1 C1 -112.64(14) . . . . ?
Cr O1 N1 C5 119.77(14) . . . . ?
Cr O2 N2 C10 -112.80(13) . . . . ?
Cr O2 N2 C14 115.48(13) . . . . ?
Cr O3 N3 C19 112.26(13) . . . . ?
Cr O3 N3 C23 -115.28(13) . . . . ?
Cr N2 C10 C11 111.88(14) . . . . ?
Cr N2 C10 C17 -4.61(19) . . . . ?
Cr N2 C10 C18 -123.48(15) . . . . ?
Cr N2 C14 C13 -110.81(15) . . . . ?
Cr N2 C14 C15 6.4(2) . . . . ?
Cr N2 C14 C16 124.89(15) . . . . ?
Cr N3 C19 C20 154.72(13) . . . . ?
Cr N3 C19 C26 36.01(18) . . . . ?
Cr N3 C19 C27 -81.23(17) . . . . ?
Cr N3 C23 C22 -156.52(13) . . . . ?
Cr N3 C23 C24 -38.0(2) . . . . ?
Cr N3 C23 C25 80.30(19) . . . . ?
O1 N1 C1 C2 -173.72(14) . . . . ?
O1 N1 C1 C8 -49.41(19) . . . . ?
O1 N1 C1 C9 71.48(17) . . . . ?
O1 N1 C5 C4 172.54(14) . . . . ?
O1 N1 C5 C6 -71.80(18) . . . . ?
O1 N1 C5 C7 49.1(2) . . . . ?
O2 N2 C10 C11 179.88(14) . . . . ?
O2 N2 C10 C17 63.40(18) . . . . ?
O2 N2 C10 C18 -55.5(2) . . . . ?
O2 N2 C14 C13 -179.31(14) . . . . ?
O2 N2 C14 C15 -62.1(2) . . . . ?
O2 N2 C14 C16 56.4(2) . . . . ?
O3 N3 C19 C20 82.84(18) . . . . ?
O3 N3 C19 C26 -35.9(2) . . . . ?
O3 N3 C19 C27 -153.11(15) . . . . ?
O3 N3 C23 C22 -83.77(19) . . . . ?
O3 N3 C23 C24 34.7(2) . . . . ?
O3 N3 C23 C25 153.05(16) . . . . ?
N1 C1 C2 C3 54.8(2) . . . . ?
N2 C10 C11 C12 53.1(2) . . . . ?
N3 C19 C20 C21 51.7(2) . . . . ?
C1 N1 C5 C4 51.7(2) . . . . ?
C1 N1 C5 C6 167.31(16) . . . . ?
C1 N1 C5 C7 -71.8(2) . . . . ?
C1 C2 C3 C4 -58.5(2) . . . . ?
C2 C3 C4 C5 57.3(2) . . . . ?
C3 C4 C5 N1 -52.4(2) . . . . ?
C3 C4 C5 C6 -167.21(17) . . . . ?
C3 C4 C5 C7 73.9(2) . . . . ?
C5 N1 C1 C2 -52.9(2) . . . . ?
C5 N1 C1 C8 71.4(2) . . . . ?
C5 N1 C1 C9 -167.71(15) . . . . ?
C8 C1 C2 C3 -72.6(2) . . . . ?
C9 C1 C2 C3 169.42(18) . . . . ?
C10 N2 C14 C13 52.4(2) . . . . ?
C10 N2 C14 C15 169.58(17) . . . . ?
C10 N2 C14 C16 -71.9(2) . . . . ?
C10 C11 C12 C13 -57.1(2) . . . . ?
C11 C12 C13 C14 57.6(2) . . . . ?
C12 C13 C14 N2 -54.3(2) . . . . ?
C12 C13 C14 C15 -170.81(17) . . . . ?
C12 C13 C14 C16 70.7(2) . . . . ?
C14 N2 C10 C11 -51.7(2) . . . . ?
C14 N2 C10 C17 -168.19(16) . . . . ?
C14 N2 C10 C18 72.9(2) . . . . ?
C17 C10 C11 C12 169.17(15) . . . . ?
C18 C10 C11 C12 -72.1(2) . . . . ?
C19 N3 C23 C22 45.5(2) . . . . ?
C19 N3 C23 C24 163.98(16) . . . . ?
C19 N3 C23 C25 -77.7(2) . . . . ?
C19 C20 C21 C22 -56.4(2) . . . . ?
C20 C21 C22 C23 56.3(2) . . . . ?
C21 C22 C23 N3 -50.3(2) . . . . ?
C21 C22 C23 C24 -168.95(16) . . . . ?
C21 C22 C23 C25 71.5(2) . . . . ?
C23 N3 C19 C20 -46.7(2) . . . . ?
C23 N3 C19 C26 -165.37(15) . . . . ?
C23 N3 C19 C27 77.4(2) . . . . ?
C26 C19 C20 C21 170.34(18) . . . . ?
C27 C19 C20 C21 -71.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.676
_oxdiff_exptl_absorpt_empirical_full_min 0.663
####################################################################### 
# 
# 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_rakk18_abs
_database_code_depnum_ccdc_archive 'CCDC 2154282'
loop_
_audit_author_name
_audit_author_address
'Samantha MacMillan'
;Cornell University
United States of America
;
_audit_update_record             
;
2022-02-23 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_audit_creation_date             2021-03-10
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H36 Mo N2 O4'
_chemical_formula_sum            'C18 H36 Mo N2 O4'
_chemical_formula_weight         440.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         C18H36MoN2O4
_chemical_oxdiff_usercomment     'Crystallized from ether.'
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'
Mo Mo -1.6832 0.6857 '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           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                   12.0580(6)
_cell_length_b                   15.6515(5)
_cell_length_c                   12.1533(5)
_cell_angle_alpha                90
_cell_angle_beta                 118.845(6)
_cell_angle_gamma                90
_cell_volume                     2009.06(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8374
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      31.2750
_cell_measurement_theta_min      3.2320
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.862
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 -13 -5 0.0740
9 13 5 0.0748
6 -14 7 0.0900
-14 3 15 0.0500
14 -3 -15 0.0500
4 -19 5 0.1032
-3 19 -6 0.1250
-15 -3 13 0.0498
-16 8 9 0.0829
16 0 -13 0.0509
15 11 -7 0.0472
-13 10 0 0.1087
-6 9 -10 0.1076
-6 -13 -8 0.0701
6 -10 -15 0.0566

_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8.9927 -13.2716 -4.6208 0.9627 -0.2308 0.1412
9.0512 13.0260 4.7116 -0.9645 0.2312 -0.1272
5.9735 -14.2318 7.2778 -0.3320 0.0798 0.9399
-13.7643 3.1610 15.2245 -0.2331 -0.9724 0.0095
13.7643 -3.1610 -15.2245 0.2331 0.9724 -0.0095
4.0048 -19.2359 4.5073 0.0190 0.0785 0.9967
-2.8785 19.0228 -5.7754 0.0002 0.0016 -1.0000
-15.3896 -3.1402 13.4827 0.0778 -0.9843 0.1585
-15.8298 7.6916 9.2526 0.0717 -0.9091 -0.4103
16.1255 -0.3920 -12.5711 -0.0787 0.9965 0.0272
14.9283 10.5655 -7.3835 -0.5463 0.7942 -0.2660
-13.4835 9.5754 0.1533 0.3969 -0.5774 -0.7135
-6.0430 9.3021 -9.5768 0.5687 -0.0148 -0.8224
-6.0161 -13.4118 -7.7488 0.9921 -0.0257 0.1232
5.6875 -9.7433 -15.2559 0.7596 0.6492 0.0401

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12030
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.231
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  15.00   0.50    6.84    --   -4.59 -82.00 -69.00   74
  2  ω     13.00  41.00   0.50    6.84    --    4.12-118.00 -82.52   56
  3  ω    -20.00  31.00   0.50    6.84    --    4.12 -99.00-120.00  102
  4  ω    -20.00  14.00   0.50    6.84    --   -4.59 -99.00-180.00   68
  5  ω    -26.00   5.00   0.50    6.84    --   -4.59  82.00  52.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0463047000
_diffrn_orient_matrix_UB_12      -0.0229118000
_diffrn_orient_matrix_UB_13      -0.0524201000
_diffrn_orient_matrix_UB_21      0.0414064000
_diffrn_orient_matrix_UB_22      -0.0015760000
_diffrn_orient_matrix_UB_23      -0.0261082000
_diffrn_orient_matrix_UB_31      0.0255546000
_diffrn_orient_matrix_UB_32      -0.0390372000
_diffrn_orient_matrix_UB_33      0.0318324000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3689
_reflns_number_total             3960
_reflns_odcompleteness_completeness 95.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.949
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3960
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.132
_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)+(0.0213P)²+7.5917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1095
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Mo Mo 0.42316(3) 0.37023(2) 0.71030(3) 0.02808(12) Uani 1 1 d . . . . .
O1 O 0.4434(4) 0.4173(3) 0.8713(4) 0.0643(11) Uani 1 1 d . . . . .
O2 O 0.6032(4) 0.3707(2) 0.8440(4) 0.0639(12) Uani 1 1 d . . . . .
O3 O 0.3816(3) 0.43474(17) 0.5820(3) 0.0352(7) Uani 1 1 d . . . . .
O4 O 0.3453(3) 0.27471(15) 0.6635(3) 0.0251(6) Uani 1 1 d . . . . .
N1 N 0.6048(3) 0.32880(18) 0.7406(3) 0.0185(6) Uani 1 1 d . . . . .
N2 N 0.3114(3) 0.42887(18) 0.7814(3) 0.0183(6) Uani 1 1 d . . . . .
C1 C 0.5975(4) 0.2019(3) 0.8657(4) 0.0335(9) Uani 1 1 d . . . . .
H1A H 0.624182 0.239672 0.936188 0.050 Uiso 1 1 calc R U . . .
H1B H 0.631321 0.145847 0.894885 0.050 Uiso 1 1 calc R U . . .
H1C H 0.506742 0.199134 0.820842 0.050 Uiso 1 1 calc R U . . .
C2 C 0.5894(4) 0.1805(2) 0.6585(4) 0.0273(8) Uani 1 1 d . . . . .
H2A H 0.500114 0.191376 0.610356 0.041 Uiso 1 1 calc R U . . .
H2B H 0.603060 0.121173 0.681094 0.041 Uiso 1 1 calc R U . . .
H2C H 0.629521 0.194721 0.609269 0.041 Uiso 1 1 calc R U . . .
C3 C 0.6459(3) 0.2354(2) 0.7782(3) 0.0239(8) Uani 1 1 d . . . . .
C4 C 0.7911(4) 0.2272(3) 0.8513(4) 0.0340(9) Uani 1 1 d . . . . .
H4A H 0.821397 0.251541 0.934279 0.041 Uiso 1 1 calc R U . . .
H4B H 0.813164 0.166994 0.861852 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8588(4) 0.2705(3) 0.7888(4) 0.0387(10) Uani 1 1 d . . . . .
H5A H 0.949569 0.263236 0.839665 0.046 Uiso 1 1 calc R U . . .
H5B H 0.832441 0.245357 0.706944 0.046 Uiso 1 1 calc R U . . .
C6 C 0.8253(4) 0.3639(3) 0.7752(4) 0.0346(9) Uani 1 1 d . . . . .
H6A H 0.868974 0.392322 0.736183 0.041 Uiso 1 1 calc R U . . .
H6B H 0.856295 0.388265 0.858340 0.041 Uiso 1 1 calc R U . . .
C7 C 0.6824(3) 0.3828(2) 0.6971(3) 0.0226(7) Uani 1 1 d . . . . .
C8 C 0.6347(4) 0.3660(2) 0.5578(3) 0.0252(8) Uani 1 1 d . . . . .
H8A H 0.657202 0.309057 0.546833 0.038 Uiso 1 1 calc R U . . .
H8B H 0.672678 0.406280 0.526296 0.038 Uiso 1 1 calc R U . . .
H8C H 0.544337 0.372263 0.512609 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6662(4) 0.4785(2) 0.7144(4) 0.0351(10) Uani 1 1 d . . . . .
H9A H 0.580609 0.495299 0.658092 0.053 Uiso 1 1 calc R U . . .
H9B H 0.723110 0.510966 0.696388 0.053 Uiso 1 1 calc R U . . .
H9C H 0.684864 0.488917 0.799439 0.053 Uiso 1 1 calc R U . . .
C10 C 0.1131(4) 0.3460(3) 0.7060(4) 0.0311(9) Uani 1 1 d . . . . .
H10A H 0.060488 0.394956 0.667821 0.047 Uiso 1 1 calc R U . . .
H10B H 0.068040 0.305392 0.728807 0.047 Uiso 1 1 calc R U . . .
H10C H 0.135322 0.320189 0.647624 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3088(5) 0.2948(3) 0.8941(4) 0.0370(10) Uani 1 1 d . . . . .
H11A H 0.321820 0.258654 0.837588 0.055 Uiso 1 1 calc R U . . .
H11B H 0.262610 0.264059 0.927325 0.055 Uiso 1 1 calc R U . . .
H11C H 0.389247 0.312195 0.961790 0.055 Uiso 1 1 calc R U . . .
C12 C 0.2335(4) 0.3738(2) 0.8236(3) 0.0249(8) Uani 1 1 d . . . . .
C13 C 0.2024(5) 0.4219(3) 0.9159(4) 0.0371(10) Uani 1 1 d . . . . .
H13A H 0.140291 0.389219 0.927126 0.044 Uiso 1 1 calc R U . . .
H13B H 0.278544 0.425189 0.996743 0.044 Uiso 1 1 calc R U . . .
C14 C 0.1516(5) 0.5118(3) 0.8744(4) 0.0420(11) Uani 1 1 d . . . . .
H14A H 0.073337 0.509952 0.795251 0.050 Uiso 1 1 calc R U . . .
H14B H 0.134651 0.538624 0.936718 0.050 Uiso 1 1 calc R U . . .
C15 C 0.2506(4) 0.5621(3) 0.8596(4) 0.0341(10) Uani 1 1 d . . . . .
H15A H 0.327306 0.564282 0.940093 0.041 Uiso 1 1 calc R U . . .
H15B H 0.220686 0.620205 0.835817 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2827(4) 0.5247(2) 0.7613(3) 0.0226(7) Uani 1 1 d . . . . .
C17 C 0.1729(4) 0.5380(2) 0.6276(3) 0.0248(8) Uani 1 1 d . . . . .
H17A H 0.189009 0.506345 0.569143 0.037 Uiso 1 1 calc R U . . .
H17B H 0.165554 0.597676 0.606791 0.037 Uiso 1 1 calc R U . . .
H17C H 0.095492 0.518401 0.623338 0.037 Uiso 1 1 calc R U . . .
C18 C 0.3993(4) 0.5735(2) 0.7754(4) 0.0321(9) Uani 1 1 d . . . . .
H18A H 0.470056 0.561844 0.856521 0.048 Uiso 1 1 calc R U . . .
H18B H 0.381847 0.633657 0.767297 0.048 Uiso 1 1 calc R U . . .
H18C H 0.418836 0.555381 0.711223 0.048 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
Mo O1 1.993(5) . ?
Mo O2 1.988(5) . ?
Mo O3 1.717(3) . ?
Mo O4 1.710(3) . ?
Mo N1 2.139(3) . ?
Mo N2 2.128(3) . ?
O1 N2 1.443(5) . ?
O2 N1 1.425(4) . ?
N1 C3 1.541(5) . ?
N1 C7 1.531(4) . ?
N2 C12 1.535(5) . ?
N2 C16 1.532(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C3 1.532(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C3 1.536(5) . ?
C3 C4 1.539(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.516(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.504(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.543(5) . ?
C7 C8 1.525(5) . ?
C7 C9 1.538(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C12 1.528(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C12 1.528(5) . ?
C12 C13 1.540(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.520(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.511(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.538(5) . ?
C16 C17 1.537(5) . ?
C16 C18 1.534(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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 Mo N1 108.23(14) . . ?
O1 Mo N2 40.82(13) . . ?
O2 Mo O1 68.17(16) . . ?
O2 Mo N1 40.20(13) . . ?
O2 Mo N2 108.82(13) . . ?
O3 Mo O1 121.23(15) . . ?
O3 Mo O2 117.74(15) . . ?
O3 Mo N1 99.25(12) . . ?
O3 Mo N2 98.66(12) . . ?
O4 Mo O1 115.91(15) . . ?
O4 Mo O2 118.86(14) . . ?
O4 Mo O3 109.83(14) . . ?
O4 Mo N1 98.31(11) . . ?
O4 Mo N2 99.12(11) . . ?
N2 Mo N1 149.00(11) . . ?
N2 O1 Mo 74.6(2) . . ?
N1 O2 Mo 75.6(2) . . ?
O2 N1 Mo 64.2(2) . . ?
O2 N1 C3 108.3(3) . . ?
O2 N1 C7 108.7(3) . . ?
C3 N1 Mo 119.7(2) . . ?
C7 N1 Mo 121.2(2) . . ?
C7 N1 C3 117.6(3) . . ?
O1 N2 Mo 64.6(2) . . ?
O1 N2 C12 107.8(3) . . ?
O1 N2 C16 109.0(3) . . ?
C12 N2 Mo 120.2(2) . . ?
C16 N2 Mo 119.7(2) . . ?
C16 N2 C12 118.4(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C1 C3 N1 110.8(3) . . ?
C1 C3 C2 108.8(3) . . ?
C1 C3 C4 106.2(3) . . ?
C2 C3 N1 108.5(3) . . ?
C2 C3 C4 111.2(3) . . ?
C4 C3 N1 111.3(3) . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 C3 114.2(3) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C4 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 C4 108.0(4) . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C5 C6 C7 114.5(3) . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
N1 C7 C6 111.6(3) . . ?
N1 C7 C9 110.6(3) . . ?
C8 C7 N1 108.8(3) . . ?
C8 C7 C6 111.1(3) . . ?
C8 C7 C9 108.3(3) . . ?
C9 C7 C6 106.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C10 H10A 109.5 . . ?
C12 C10 H10B 109.5 . . ?
C12 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N2 C12 C13 111.8(3) . . ?
C10 C12 N2 107.8(3) . . ?
C10 C12 C11 109.5(3) . . ?
C10 C12 C13 111.4(4) . . ?
C11 C12 N2 110.4(3) . . ?
C11 C12 C13 105.9(3) . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 C12 114.3(3) . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.5 . . ?
C15 C14 C13 107.8(4) . . ?
C15 C14 H14A 110.1 . . ?
C15 C14 H14B 110.1 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C14 C15 C16 113.8(3) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
N2 C16 C15 111.7(3) . . ?
N2 C16 C17 108.3(3) . . ?
N2 C16 C18 110.2(3) . . ?
C17 C16 C15 111.0(3) . . ?
C18 C16 C15 106.5(3) . . ?
C18 C16 C17 109.1(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Mo O1 N2 C12 115.6(2) . . . . ?
Mo O1 N2 C16 -114.6(2) . . . . ?
Mo O2 N1 C3 -114.8(2) . . . . ?
Mo O2 N1 C7 116.4(2) . . . . ?
Mo N1 C3 C1 -36.4(4) . . . . ?
Mo N1 C3 C2 82.9(3) . . . . ?
Mo N1 C3 C4 -154.3(3) . . . . ?
Mo N1 C7 C6 154.9(3) . . . . ?
Mo N1 C7 C8 -82.0(3) . . . . ?
Mo N1 C7 C9 36.8(4) . . . . ?
Mo N2 C12 C10 -79.2(3) . . . . ?
Mo N2 C12 C11 40.4(4) . . . . ?
Mo N2 C12 C13 158.0(3) . . . . ?
Mo N2 C16 C15 -156.9(3) . . . . ?
Mo N2 C16 C17 80.6(3) . . . . ?
Mo N2 C16 C18 -38.7(4) . . . . ?
O1 N2 C12 C10 -149.6(3) . . . . ?
O1 N2 C12 C11 -30.0(4) . . . . ?
O1 N2 C12 C13 87.6(4) . . . . ?
O1 N2 C16 C15 -85.9(4) . . . . ?
O1 N2 C16 C17 151.5(3) . . . . ?
O1 N2 C16 C18 32.3(4) . . . . ?
O2 N1 C3 C1 33.7(4) . . . . ?
O2 N1 C3 C2 153.1(3) . . . . ?
O2 N1 C3 C4 -84.2(4) . . . . ?
O2 N1 C7 C6 84.4(4) . . . . ?
O2 N1 C7 C8 -152.6(3) . . . . ?
O2 N1 C7 C9 -33.7(4) . . . . ?
N1 C3 C4 C5 -49.8(5) . . . . ?
N2 C12 C13 C14 47.6(5) . . . . ?
C1 C3 C4 C5 -170.5(4) . . . . ?
C2 C3 C4 C5 71.3(5) . . . . ?
C3 N1 C7 C6 -39.1(4) . . . . ?
C3 N1 C7 C8 83.9(4) . . . . ?
C3 N1 C7 C9 -157.2(3) . . . . ?
C3 C4 C5 C6 59.4(5) . . . . ?
C4 C5 C6 C7 -59.0(5) . . . . ?
C5 C6 C7 N1 49.3(5) . . . . ?
C5 C6 C7 C8 -72.4(4) . . . . ?
C5 C6 C7 C9 170.0(4) . . . . ?
C7 N1 C3 C1 157.4(3) . . . . ?
C7 N1 C3 C2 -83.2(4) . . . . ?
C7 N1 C3 C4 39.5(4) . . . . ?
C10 C12 C13 C14 -73.1(5) . . . . ?
C11 C12 C13 C14 167.9(4) . . . . ?
C12 N2 C16 C15 37.7(4) . . . . ?
C12 N2 C16 C17 -84.9(4) . . . . ?
C12 N2 C16 C18 155.9(3) . . . . ?
C12 C13 C14 C15 -59.4(5) . . . . ?
C13 C14 C15 C16 60.4(5) . . . . ?
C14 C15 C16 N2 -49.9(4) . . . . ?
C14 C15 C16 C17 71.2(4) . . . . ?
C14 C15 C16 C18 -170.2(3) . . . . ?
C16 N2 C12 C10 86.2(3) . . . . ?
C16 N2 C12 C11 -154.3(3) . . . . ?
C16 N2 C12 C13 -36.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.117
_oxdiff_exptl_absorpt_empirical_full_min 0.837
_vrf_PLAT230_rakk18_abs          
;
PROBLEM: Hirshfeld Test Diff for    O1       --N2       .        8.3 s.u.  
RESPONSE: Atom identities consistent with synthetic method.
;
_vrf_PLAT232_rakk18_abs          
;
PROBLEM: Hirshfeld Test Diff (M-X)  Mo       --O1       .       28.0 s.u.  
RESPONSE: Atom identities consistent with synthetic method.
;
####################################################################### 
# 
# 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_rakk26_abs
_database_code_depnum_ccdc_archive 'CCDC 2154283'
loop_
_audit_author_name
_audit_author_address
'Samantha MacMillan'
;Cornell University
United States of America
;
_audit_update_record             
;
2022-02-23 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_audit_creation_date             2021-11-22
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H36 Cl Cr N2 O2'
_chemical_formula_sum            'C18 H36 Cl Cr N2 O2'
_chemical_formula_weight         399.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         C18H36ClCrN2O2
_chemical_oxdiff_usercomment     'Crystallized from hexanes.'
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'
Cl Cl 0.3639 0.7018 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.19810(10)
_cell_length_b                   14.66290(10)
_cell_length_c                   27.4065(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4098.20(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19061
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      77.9840
_cell_measurement_theta_min      3.2270
_shelx_estimated_absorpt_T_max   0.719
_shelx_estimated_absorpt_T_min   0.333
_exptl_absorpt_coefficient_mu    5.883
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.316
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear purple'
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -4 4 0.0825
0 3 17 0.0451
-5 -3 11 0.0720
6 5 1 0.1421
1 -2 -17 0.0442
0 9 -3 0.0730
-6 -3 -2 0.0719
-1 -9 2 0.1278
0 0 18 0.0264
4 -4 11 0.0638
4 -3 -14 0.0413
1 3 -16 0.0383
-2 1 -17 0.0234

_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.059
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.6818 -4.3462 4.1716 0.2044 0.8524 0.4813
0.0448 2.5727 17.1268 0.9477 -0.2271 0.2244
-4.8921 -2.8778 10.7115 0.6569 -0.1576 -0.7373
5.5320 5.1976 1.0333 -0.0150 0.0038 0.9999
0.6099 -2.0033 -17.3137 -0.9666 0.2317 -0.1099
0.2979 9.4065 -2.5829 -0.1915 -0.7995 0.5693
-6.1170 -3.4563 -2.1278 -0.0494 -0.2048 -0.9776
-1.4595 -9.2248 1.9352 0.1645 0.6872 -0.7076
-0.1619 0.0791 17.7844 0.9980 -0.0258 0.0573
4.4134 -4.3322 10.5026 0.5703 0.7438 0.3485
3.5931 -3.3386 -13.5757 -0.7769 0.5957 0.2037
1.1901 3.1919 -16.4527 -0.9477 -0.1760 0.2662
-1.5668 0.5977 -17.2490 -0.9560 -0.1775 -0.2335

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30256
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.304
_diffrn_reflns_theta_min         3.225
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    107.00 153.00   0.50    1.75    --  107.75  45.00 -90.00   92
  2  ω    103.00 150.00   0.50    1.75    --  107.75  30.00-120.00   94
  3  ω    102.00 142.00   0.50    1.75    --  107.75  15.00-150.00   80
  4  ω    137.00 178.00   0.50    1.75    --  107.75  78.00  15.55   82
  5  ω    119.00 145.00   0.50    1.75    --  107.75  77.00 150.00   52
  6  ω     97.00 163.00   0.50    1.75    --  107.75  30.00 150.00  132
  7  ω    123.00 149.00   0.50    1.75    --  107.75 125.00-150.00   52
  8  ω     47.00 105.00   0.50    1.75    --  107.75 -77.00  23.00  116
  9  ω     43.00  69.00   0.50    1.75    --  107.75 -77.00   0.00   52
 10  ω     44.00  71.00   0.50    1.75    --  107.75 -61.00  30.00   54
 11  ω     37.00  69.00   0.50    1.75    --  107.75 -61.00  90.00   64
 12  ω     73.00  99.00   0.50    1.75    --  107.75 -77.00 150.00   52
 13  ω     59.00  84.00   0.50    1.75    --  107.75 -77.00  90.00   50
 14  ω    -14.00  25.00   0.50    0.44    --   48.30 -19.00-150.00   78
 15  ω     96.00 122.00   0.50    1.75    --  107.75 -83.00 -91.72   52
 16  ω     36.00 111.00   0.50    1.75    --  107.75-125.00-120.00  150
 17  ω     75.00 109.00   0.50    1.75    --  107.75-114.00-118.14   68
 18  ω     39.00  64.00   0.50    1.75    --  107.75-114.00-118.14   50
 19  ω     55.00  87.00   0.50    1.75    --  107.75-146.00 -25.00   64
 20  ω     37.00  94.00   0.50    1.75    --  107.75 -94.00-120.00  114
 21  ω     44.00  70.00   0.50    1.75    --  107.75 -84.00 -47.93   52
 22  ω     49.00  74.00   0.50    1.75    --  107.75-125.00 140.00   50
 23  ω     42.00  67.00   0.50    1.75    --  107.75-106.00  62.92   50
 24  ω     91.00 127.00   0.50    1.75    --  107.75 -84.00 -47.93   72
 25  ω     34.00  62.00   0.50    0.44    --   48.30-125.00 140.00   56
 26  ω    -50.00 -24.00   0.50    1.75    --  -86.25  44.00  -8.00   52
 27  ω   -114.00 -39.00   0.50    0.44    --  -48.30 -44.00-159.00  150
 28  ω    -99.00 -73.00   0.50    0.44    --  -48.30-125.00-180.00   52
 29  ω   -118.00 -93.00   0.50    0.44    --  -48.30-125.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0087735000
_diffrn_orient_matrix_UB_12      -0.0046844000
_diffrn_orient_matrix_UB_13      0.0560591000
_diffrn_orient_matrix_UB_21      0.0831510000
_diffrn_orient_matrix_UB_22      -0.0877153000
_diffrn_orient_matrix_UB_23      -0.0003030000
_diffrn_orient_matrix_UB_31      0.1257985000
_diffrn_orient_matrix_UB_32      0.0576642000
_diffrn_orient_matrix_UB_33      0.0041091000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4043
_reflns_number_total             4352
_reflns_odcompleteness_completeness 98.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     78.89
_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       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         4352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.062
_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)+(0.0393P)²+1.1257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0721
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cr Cr 0.50314(2) 0.71320(2) 0.63003(2) 0.01173(7) Uani 1 1 d . . . . .
Cl Cl 0.35674(3) 0.80022(2) 0.58503(2) 0.01679(8) Uani 1 1 d . . . . .
O1 O 0.49370(7) 0.62052(6) 0.67822(3) 0.01624(18) Uani 1 1 d . . . . .
O2 O 0.68797(8) 0.70435(6) 0.63635(3) 0.01793(18) Uani 1 1 d . . . . .
N1 N 0.36351(9) 0.63425(7) 0.66393(4) 0.01357(19) Uani 1 1 d . . . . .
N2 N 0.66892(10) 0.77727(7) 0.60405(4) 0.0143(2) Uani 1 1 d . . . . .
C1 C 0.34249(12) 0.76599(9) 0.71875(5) 0.0197(2) Uani 1 1 d . . . . .
H1A H 0.430204 0.756660 0.732481 0.029 Uiso 1 1 calc R U . . .
H1B H 0.286770 0.796398 0.742922 0.029 Uiso 1 1 calc R U . . .
H1C H 0.348876 0.804037 0.689453 0.029 Uiso 1 1 calc R U . . .
C2 C 0.28520(13) 0.61330(9) 0.75112(5) 0.0217(3) Uani 1 1 d . . . . .
H2A H 0.225185 0.561769 0.746678 0.033 Uiso 1 1 calc R U . . .
H2B H 0.257683 0.649149 0.779510 0.033 Uiso 1 1 calc R U . . .
H2C H 0.374369 0.590380 0.756362 0.033 Uiso 1 1 calc R U . . .
C3 C 0.28266(11) 0.67382(8) 0.70536(4) 0.0163(2) Uani 1 1 d . . . . .
C4 C 0.14305(12) 0.68897(9) 0.68636(5) 0.0206(3) Uani 1 1 d . . . . .
H4A H 0.087002 0.709767 0.713673 0.025 Uiso 1 1 calc R U . . .
H4B H 0.144591 0.738045 0.661553 0.025 Uiso 1 1 calc R U . . .
C5 C 0.08247(12) 0.60392(9) 0.66388(5) 0.0222(3) Uani 1 1 d . . . . .
H5A H 0.075505 0.555289 0.688802 0.027 Uiso 1 1 calc R U . . .
H5B H -0.006769 0.617834 0.651762 0.027 Uiso 1 1 calc R U . . .
C6 C 0.16848(12) 0.57180(9) 0.62190(5) 0.0210(3) Uani 1 1 d . . . . .
H6A H 0.169491 0.619372 0.596270 0.025 Uiso 1 1 calc R U . . .
H6B H 0.129593 0.516031 0.607584 0.025 Uiso 1 1 calc R U . . .
C7 C 0.31008(12) 0.55128(8) 0.63738(5) 0.0168(2) Uani 1 1 d . . . . .
C8 C 0.39272(13) 0.53677(8) 0.59149(5) 0.0203(3) Uani 1 1 d . . . . .
H8A H 0.387734 0.591218 0.570834 0.030 Uiso 1 1 calc R U . . .
H8B H 0.359225 0.484002 0.573428 0.030 Uiso 1 1 calc R U . . .
H8C H 0.484153 0.525798 0.600790 0.030 Uiso 1 1 calc R U . . .
C9 C 0.31946(13) 0.46533(8) 0.66904(5) 0.0222(3) Uani 1 1 d . . . . .
H9A H 0.405027 0.463651 0.685288 0.033 Uiso 1 1 calc R U . . .
H9B H 0.309585 0.411168 0.648411 0.033 Uiso 1 1 calc R U . . .
H9C H 0.249764 0.466217 0.693652 0.033 Uiso 1 1 calc R U . . .
C10 C 0.64018(12) 0.67407(8) 0.53363(5) 0.0189(2) Uani 1 1 d . . . . .
H10A H 0.652984 0.620730 0.554642 0.028 Uiso 1 1 calc R U . . .
H10B H 0.669411 0.659707 0.500444 0.028 Uiso 1 1 calc R U . . .
H10C H 0.547020 0.690423 0.533086 0.028 Uiso 1 1 calc R U . . .
C11 C 0.86450(12) 0.72516(10) 0.55465(5) 0.0240(3) Uani 1 1 d . . . . .
H11A H 0.919769 0.778807 0.560291 0.036 Uiso 1 1 calc R U . . .
H11B H 0.888080 0.697129 0.523399 0.036 Uiso 1 1 calc R U . . .
H11C H 0.877970 0.681009 0.581028 0.036 Uiso 1 1 calc R U . . .
C12 C 0.71994(11) 0.75416(8) 0.55346(4) 0.0164(2) Uani 1 1 d . . . . .
C13 C 0.69659(12) 0.83662(8) 0.52033(4) 0.0184(2) Uani 1 1 d . . . . .
H13A H 0.737028 0.824520 0.488132 0.022 Uiso 1 1 calc R U . . .
H13B H 0.601057 0.843937 0.515231 0.022 Uiso 1 1 calc R U . . .
C14 C 0.75188(14) 0.92558(9) 0.54050(5) 0.0233(3) Uani 1 1 d . . . . .
H14A H 0.848235 0.920783 0.544069 0.028 Uiso 1 1 calc R U . . .
H14B H 0.732349 0.976396 0.517849 0.028 Uiso 1 1 calc R U . . .
C15 C 0.68897(14) 0.94372(9) 0.59001(5) 0.0231(3) Uani 1 1 d . . . . .
H15A H 0.593554 0.952622 0.585362 0.028 Uiso 1 1 calc R U . . .
H15B H 0.725284 1.001066 0.603458 0.028 Uiso 1 1 calc R U . . .
C16 C 0.71040(12) 0.86699(9) 0.62721(4) 0.0190(3) Uani 1 1 d . . . . .
C17 C 0.62104(13) 0.88426(10) 0.67098(5) 0.0227(3) Uani 1 1 d . . . . .
H17A H 0.529702 0.887347 0.659997 0.034 Uiso 1 1 calc R U . . .
H17B H 0.645312 0.942062 0.686495 0.034 Uiso 1 1 calc R U . . .
H17C H 0.630792 0.834434 0.694542 0.034 Uiso 1 1 calc R U . . .
C18 C 0.85261(13) 0.86322(11) 0.64544(5) 0.0279(3) Uani 1 1 d . . . . .
H18A H 0.866838 0.806179 0.663313 0.042 Uiso 1 1 calc R U . . .
H18B H 0.869276 0.915074 0.667131 0.042 Uiso 1 1 calc R U . . .
H18C H 0.912520 0.865989 0.617522 0.042 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
Cr Cl 2.3191(3) . ?
Cr O1 1.8974(9) . ?
Cr O2 1.8972(9) . ?
Cr N1 2.0569(10) . ?
Cr N2 2.0611(10) . ?
O1 N1 1.3987(12) . ?
O2 N2 1.4015(13) . ?
N1 C3 1.5185(15) . ?
N1 C7 1.5186(15) . ?
N2 C12 1.5192(15) . ?
N2 C16 1.5206(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C3 1.5275(17) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.5365(16) . ?
C3 C4 1.5323(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5220(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5214(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5349(17) . ?
C7 C8 1.5289(17) . ?
C7 C9 1.5330(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C12 1.5285(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.5347(17) . ?
C12 C13 1.5308(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5248(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5243(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5339(18) . ?
C16 C17 1.5277(17) . ?
C16 C18 1.5350(18) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
O1 Cr Cl 137.02(3) . . ?
O1 Cr O2 86.45(3) . . ?
O1 Cr N1 41.18(4) . . ?
O1 Cr N2 127.49(4) . . ?
O2 Cr Cl 136.52(3) . . ?
O2 Cr N1 127.45(4) . . ?
O2 Cr N2 41.21(4) . . ?
N1 Cr Cl 95.98(3) . . ?
N1 Cr N2 168.65(4) . . ?
N2 Cr Cl 95.37(3) . . ?
N1 O1 Cr 75.54(6) . . ?
N2 O2 Cr 75.68(5) . . ?
O1 N1 Cr 63.28(5) . . ?
O1 N1 C3 111.17(9) . . ?
O1 N1 C7 111.06(9) . . ?
C3 N1 Cr 119.91(7) . . ?
C3 N1 C7 118.01(9) . . ?
C7 N1 Cr 118.87(7) . . ?
O2 N2 Cr 63.11(5) . . ?
O2 N2 C12 111.02(9) . . ?
O2 N2 C16 110.98(9) . . ?
C12 N2 Cr 119.64(7) . . ?
C12 N2 C16 118.59(9) . . ?
C16 N2 Cr 118.58(7) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
N1 C3 C1 107.51(9) . . ?
N1 C3 C2 112.36(10) . . ?
N1 C3 C4 107.80(9) . . ?
C1 C3 C2 107.95(10) . . ?
C1 C3 C4 108.94(10) . . ?
C4 C3 C2 112.14(10) . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 C3 113.33(11) . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C4 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 C4 109.01(10) . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
C5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
C5 C6 C7 113.21(10) . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
N1 C7 C6 108.24(10) . . ?
N1 C7 C8 107.93(9) . . ?
N1 C7 C9 111.41(10) . . ?
C8 C7 C6 108.57(10) . . ?
C8 C7 C9 108.47(10) . . ?
C9 C7 C6 112.11(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C10 H10A 109.5 . . ?
C12 C10 H10B 109.5 . . ?
C12 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N2 C12 C10 108.28(9) . . ?
N2 C12 C11 111.80(10) . . ?
N2 C12 C13 108.18(9) . . ?
C10 C12 C11 107.81(10) . . ?
C10 C12 C13 108.24(10) . . ?
C13 C12 C11 112.39(10) . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C12 113.77(10) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 C13 108.44(10) . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C14 C15 C16 113.81(11) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
N2 C16 C15 108.51(9) . . ?
N2 C16 C17 107.77(10) . . ?
N2 C16 C18 111.56(11) . . ?
C15 C16 C18 112.17(11) . . ?
C17 C16 C15 108.39(11) . . ?
C17 C16 C18 108.29(10) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Cr O1 N1 C3 -113.81(8) . . . . ?
Cr O1 N1 C7 112.67(8) . . . . ?
Cr O2 N2 C12 -113.53(8) . . . . ?
Cr O2 N2 C16 112.34(8) . . . . ?
Cr N1 C3 C1 -9.26(12) . . . . ?
Cr N1 C3 C2 -127.89(9) . . . . ?
Cr N1 C3 C4 108.05(10) . . . . ?
Cr N1 C7 C6 -108.58(9) . . . . ?
Cr N1 C7 C8 8.74(12) . . . . ?
Cr N1 C7 C9 127.72(9) . . . . ?
Cr N2 C12 C10 -7.05(12) . . . . ?
Cr N2 C12 C11 -125.67(9) . . . . ?
Cr N2 C12 C13 110.05(9) . . . . ?
Cr N2 C16 C15 -110.76(10) . . . . ?
Cr N2 C16 C17 6.41(12) . . . . ?
Cr N2 C16 C18 125.16(9) . . . . ?
Cl Cr O1 N1 6.13(8) . . . . ?
Cl Cr O2 N2 3.68(8) . . . . ?
O1 Cr O2 N2 -175.13(6) . . . . ?
O1 N1 C3 C1 61.26(12) . . . . ?
O1 N1 C3 C2 -57.37(12) . . . . ?
O1 N1 C3 C4 178.56(9) . . . . ?
O1 N1 C7 C6 -178.83(9) . . . . ?
O1 N1 C7 C8 -61.51(12) . . . . ?
O1 N1 C7 C9 57.47(12) . . . . ?
O2 Cr O1 N1 -175.06(6) . . . . ?
O2 N2 C12 C10 63.14(11) . . . . ?
O2 N2 C12 C11 -55.48(12) . . . . ?
O2 N2 C12 C13 -179.76(9) . . . . ?
O2 N2 C16 C15 179.28(9) . . . . ?
O2 N2 C16 C17 -63.55(12) . . . . ?
O2 N2 C16 C18 55.20(13) . . . . ?
N1 Cr O2 N2 -179.23(6) . . . . ?
N1 C3 C4 C5 53.79(13) . . . . ?
N2 Cr O1 N1 -179.10(6) . . . . ?
N2 C12 C13 C14 53.21(13) . . . . ?
C1 C3 C4 C5 170.17(10) . . . . ?
C2 C3 C4 C5 -70.40(14) . . . . ?
C3 N1 C7 C6 51.15(13) . . . . ?
C3 N1 C7 C8 168.47(10) . . . . ?
C3 N1 C7 C9 -72.55(13) . . . . ?
C3 C4 C5 C6 -58.59(14) . . . . ?
C4 C5 C6 C7 57.92(14) . . . . ?
C5 C6 C7 N1 -52.89(14) . . . . ?
C5 C6 C7 C8 -169.80(11) . . . . ?
C5 C6 C7 C9 70.39(14) . . . . ?
C7 N1 C3 C1 -168.77(10) . . . . ?
C7 N1 C3 C2 72.60(13) . . . . ?
C7 N1 C3 C4 -51.47(13) . . . . ?
C10 C12 C13 C14 170.33(10) . . . . ?
C11 C12 C13 C14 -70.72(14) . . . . ?
C12 N2 C16 C15 49.01(13) . . . . ?
C12 N2 C16 C17 166.18(10) . . . . ?
C12 N2 C16 C18 -75.07(13) . . . . ?
C12 C13 C14 C15 -58.60(14) . . . . ?
C13 C14 C15 C16 57.88(14) . . . . ?
C14 C15 C16 N2 -52.05(14) . . . . ?
C14 C15 C16 C17 -168.82(11) . . . . ?
C14 C15 C16 C18 71.66(14) . . . . ?
C16 N2 C12 C10 -166.60(10) . . . . ?
C16 N2 C12 C11 74.78(13) . . . . ?
C16 N2 C12 C13 -49.50(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.308
_oxdiff_exptl_absorpt_empirical_full_min 0.828
