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

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

data_D19081
_database_code_depnum_ccdc_archive 'CCDC 2057276'
loop_
_audit_author_name
_audit_author_address
'Jonathan Becker'
;Justus Liebig University Giessen
Germany
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT088_D19081              
;
PROBLEM: Poor Data / Parameter Ratio ....................       8.50 Note  
RESPONSE: Very weakly diffracting crystal and a lot of disorder.
;
_vrf_PLAT410_D19081              
;
PROBLEM: Short Intra H...H Contact  H27      ..H36      .       1.98 Ang.  
RESPONSE: Forced by molecular structure.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H40 Cr N6 O2'
_chemical_formula_weight         736.82

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'
N N 0.0311 0.0180 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0724(5)
_cell_length_b                   12.7579(7)
_cell_length_c                   16.0711(9)
_cell_angle_alpha                81.026(4)
_cell_angle_beta                 75.685(4)
_cell_angle_gamma                79.295(4)
_cell_volume                     1759.15(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      69.95

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    3.061
_shelx_estimated_absorpt_T_min   0.758
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5670
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   
'I\mS micro-focus sealed tube, multilayer optics'
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            47080
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.549
_diffrn_reflns_theta_max         66.586
_diffrn_reflns_theta_full        66.586
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6152
_reflns_number_gt                5043
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'APEX3 v2017.3-0 (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Bruker D8 Venture Dual I\mS fixed chi instrument. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0911P)²+1.0881P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6152
_refine_ls_number_parameters     724
_refine_ls_number_restraints     2210
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1548
_refine_ls_wR_factor_gt          0.1444
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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 0.35229(5) 0.60988(4) 0.25478(3) 0.02925(17) Uani 1 1 d . U . . .
N1 N 0.1599(15) 0.5510(11) 0.3297(15) 0.028(3) Uani 0.54(2) 1 d D U P A 1
N2 N 0.4434(13) 0.4594(13) 0.280(2) 0.033(3) Uani 0.54(2) 1 d D U P A 1
N3 N 0.5707(15) 0.6224(14) 0.198(2) 0.030(2) Uani 0.54(2) 1 d D U P A 1
C1 C 0.0162(18) 0.6031(13) 0.3489(17) 0.034(3) Uani 0.54(2) 1 d D U P A 1
H1 H -0.003437 0.677069 0.328058 0.041 Uiso 0.54(2) 1 calc R U P A 1
C2 C -0.1078(17) 0.5521(14) 0.3991(15) 0.041(3) Uani 0.54(2) 1 d D U P A 1
H2 H -0.208414 0.591585 0.413816 0.049 Uiso 0.54(2) 1 calc R U P A 1
C3 C -0.0796(18) 0.4448(13) 0.4258(15) 0.041(3) Uani 0.54(2) 1 d D U P A 1
H3 H -0.161513 0.409860 0.460503 0.049 Uiso 0.54(2) 1 calc R U P A 1
C4 C 0.0675(16) 0.3854(11) 0.4032(17) 0.037(2) Uani 0.54(2) 1 d D U P A 1
C5 C 0.1056(18) 0.2742(10) 0.4290(12) 0.045(3) Uani 0.54(2) 1 d D U P A 1
H5 H 0.029418 0.234953 0.464995 0.054 Uiso 0.54(2) 1 calc R U P A 1
C6 C 0.2506(18) 0.2246(11) 0.4021(12) 0.043(3) Uani 0.54(2) 1 d D U P A 1
H6 H 0.273231 0.149284 0.416857 0.051 Uiso 0.54(2) 1 calc R U P A 1
C7 C 0.3698(18) 0.2799(11) 0.3531(18) 0.039(3) Uani 0.54(2) 1 d D U P A 1
H7 H 0.470427 0.241130 0.336316 0.047 Uiso 0.54(2) 1 calc R U P A 1
C8 C 0.3439(13) 0.3895(10) 0.3286(10) 0.0321(9) Uani 0.54(2) 1 d D U P A 1
C9 C 0.1876(14) 0.4416(9) 0.3532(10) 0.0321(9) Uani 0.54(2) 1 d D U P A 1
C10 C 0.6293(17) 0.7093(12) 0.1524(15) 0.036(3) Uani 0.54(2) 1 d D U P A 1
H10 H 0.561079 0.771943 0.138100 0.043 Uiso 0.54(2) 1 calc R U P A 1
C11 C 0.7895(17) 0.7093(13) 0.1255(14) 0.042(3) Uani 0.54(2) 1 d D U P A 1
H11 H 0.827507 0.772852 0.096337 0.050 Uiso 0.54(2) 1 calc R U P A 1
C12 C 0.8881(16) 0.6211(13) 0.1407(13) 0.040(3) Uani 0.54(2) 1 d D U P A 1
H12 H 0.995762 0.621763 0.121570 0.048 Uiso 0.54(2) 1 calc R U P A 1
C13 C 0.8326(14) 0.5260(12) 0.1853(16) 0.032(2) Uani 0.54(2) 1 d D U P A 1
C14 C 0.9279(14) 0.4288(12) 0.2027(12) 0.037(3) Uani 0.54(2) 1 d D U P A 1
H14 H 1.036612 0.424483 0.185365 0.044 Uiso 0.54(2) 1 calc R U P A 1
C15 C 0.8645(12) 0.3411(12) 0.2443(13) 0.036(3) Uani 0.54(2) 1 d D U P A 1
H15 H 0.929955 0.274747 0.252226 0.044 Uiso 0.54(2) 1 calc R U P A 1
C16 C 0.7049(11) 0.3458(10) 0.2760(8) 0.0315(16) Uani 0.54(2) 1 d D U P A 1
H16 H 0.665706 0.284303 0.308785 0.038 Uiso 0.54(2) 1 calc R U P A 1
C17 C 0.6029(13) 0.4387(12) 0.2604(16) 0.0315(16) Uani 0.54(2) 1 d D U P A 1
C18 C 0.6697(14) 0.5306(14) 0.213(2) 0.030(2) Uani 0.54(2) 1 d D U P A 1
N1A N 0.1514(19) 0.5608(13) 0.3150(18) 0.029(3) Uani 0.46(2) 1 d D U P A 2
N2A N 0.4322(15) 0.4552(14) 0.290(2) 0.029(3) Uani 0.46(2) 1 d D U P A 2
N3A N 0.5818(18) 0.6090(17) 0.206(3) 0.031(4) Uani 0.46(2) 1 d D U P A 2
C1A C 0.015(2) 0.6226(17) 0.334(2) 0.037(4) Uani 0.46(2) 1 d D U P A 2
H1A H 0.005927 0.696545 0.311756 0.044 Uiso 0.46(2) 1 calc R U P A 2
C2A C -0.117(2) 0.5826(17) 0.3848(18) 0.044(4) Uani 0.46(2) 1 d D U P A 2
H2A H -0.213659 0.627920 0.395380 0.052 Uiso 0.46(2) 1 calc R U P A 2
C3A C -0.1030(18) 0.4770(17) 0.4192(17) 0.041(4) Uani 0.46(2) 1 d D U P A 2
H3A H -0.191153 0.449041 0.454041 0.049 Uiso 0.46(2) 1 calc R U P A 2
C4A C 0.039(2) 0.4100(14) 0.404(2) 0.038(3) Uani 0.46(2) 1 d D U P A 2
C5A C 0.064(2) 0.2993(14) 0.4352(13) 0.042(3) Uani 0.46(2) 1 d D U P A 2
H5A H -0.019996 0.265392 0.468589 0.051 Uiso 0.46(2) 1 calc R U P A 2
C6A C 0.205(2) 0.2427(13) 0.4183(14) 0.048(4) Uani 0.46(2) 1 d D U P A 2
H6A H 0.218592 0.169174 0.441294 0.058 Uiso 0.46(2) 1 calc R U P A 2
C7A C 0.334(2) 0.2864(13) 0.3680(19) 0.042(3) Uani 0.46(2) 1 d D U P A 2
H7A H 0.431805 0.242234 0.356795 0.051 Uiso 0.46(2) 1 calc R U P A 2
C8A C 0.3196(16) 0.3939(12) 0.3346(12) 0.0321(9) Uani 0.46(2) 1 d D U P A 2
C9A C 0.1686(17) 0.4560(11) 0.3524(12) 0.0321(9) Uani 0.46(2) 1 d D U P A 2
C10A C 0.651(2) 0.6946(15) 0.1684(17) 0.033(3) Uani 0.46(2) 1 d D U P A 2
H10A H 0.590752 0.763239 0.161275 0.040 Uiso 0.46(2) 1 calc R U P A 2
C11A C 0.813(2) 0.6836(15) 0.1394(17) 0.044(4) Uani 0.46(2) 1 d D U P A 2
H11A H 0.860092 0.744057 0.111152 0.053 Uiso 0.46(2) 1 calc R U P A 2
C12A C 0.8999(19) 0.5880(14) 0.1518(15) 0.040(3) Uani 0.46(2) 1 d D U P A 2
H12A H 1.008544 0.581618 0.131790 0.048 Uiso 0.46(2) 1 calc R U P A 2
C13A C 0.8339(17) 0.4970(14) 0.194(2) 0.035(3) Uani 0.46(2) 1 d D U P A 2
C14A C 0.9181(17) 0.3954(14) 0.2101(14) 0.035(3) Uani 0.46(2) 1 d D U P A 2
H14A H 1.027289 0.383929 0.193360 0.042 Uiso 0.46(2) 1 calc R U P A 2
C15A C 0.8403(16) 0.3132(14) 0.2507(15) 0.040(3) Uani 0.46(2) 1 d D U P A 2
H15A H 0.897727 0.245159 0.264397 0.049 Uiso 0.46(2) 1 calc R U P A 2
C16A C 0.6803(14) 0.3247(11) 0.2730(10) 0.0315(16) Uani 0.46(2) 1 d D U P A 2
H16A H 0.632258 0.263173 0.296844 0.038 Uiso 0.46(2) 1 calc R U P A 2
C17A C 0.5886(15) 0.4239(13) 0.261(2) 0.0315(16) Uani 0.46(2) 1 d D U P A 2
C18A C 0.6697(17) 0.5112(16) 0.220(3) 0.031(3) Uani 0.46(2) 1 d D U P A 2
N21 N 0.3077(3) 0.5982(2) 0.13913(16) 0.0341(5) Uani 1 1 d D U . . .
N22 N 0.2625(3) 0.7616(2) 0.22608(16) 0.0364(6) Uani 1 1 d D U . . .
N23 N 0.3723(3) 0.67229(19) 0.35794(15) 0.0310(5) Uani 1 1 d D U . . .
C21 C 0.3283(3) 0.5110(3) 0.0992(2) 0.0391(7) Uani 1 1 d D U . . .
H21 H 0.362775 0.443184 0.127709 0.047 Uiso 1 1 calc R U . . .
C22 C 0.3009(4) 0.5156(3) 0.0163(2) 0.0474(8) Uani 1 1 d D U . . .
H22 H 0.315856 0.451647 -0.010155 0.057 Uiso 1 1 calc R U . . .
C23 C 0.2527(4) 0.6121(3) -0.0259(2) 0.0502(9) Uani 1 1 d D U . . .
H23 H 0.234302 0.615796 -0.082021 0.060 Uiso 1 1 calc R U . . .
C24 C 0.2304(4) 0.7064(3) 0.0137(2) 0.0461(8) Uani 1 1 d D U . . .
C25 C 0.1827(5) 0.8098(4) -0.0253(2) 0.0581(10) Uani 1 1 d D U . . .
H25 H 0.162521 0.818768 -0.081438 0.070 Uiso 1 1 calc R U . . .
C26 C 0.1656(5) 0.8964(4) 0.0174(3) 0.0625(11) Uani 1 1 d D U . . .
H26 H 0.136016 0.965662 -0.010654 0.075 Uiso 1 1 calc R U . . .
C27 C 0.1899(5) 0.8881(3) 0.1014(2) 0.0544(9) Uani 1 1 d D U . . .
H27 H 0.177571 0.950907 0.128872 0.065 Uiso 1 1 calc R U . . .
C28 C 0.2318(4) 0.7879(3) 0.1442(2) 0.0406(7) Uani 1 1 d D U . . .
C29 C 0.2570(3) 0.6962(3) 0.09810(19) 0.0374(7) Uani 1 1 d D U . . .
C30 C 0.4443(4) 0.6256(2) 0.42028(19) 0.0351(7) Uani 1 1 d D U . . .
H30 H 0.498607 0.554667 0.416281 0.042 Uiso 1 1 calc R U . . .
C31 C 0.4429(4) 0.6769(3) 0.4914(2) 0.0403(7) Uani 1 1 d D U . . .
H31 H 0.499298 0.642056 0.533156 0.048 Uiso 1 1 calc R U . . .
C32 C 0.3606(4) 0.7771(3) 0.5008(2) 0.0441(8) Uani 1 1 d D U . . .
H32 H 0.355211 0.810864 0.550416 0.053 Uiso 1 1 calc R U . . .
C33 C 0.2831(4) 0.8303(2) 0.4357(2) 0.0405(7) Uani 1 1 d D U . . .
C34 C 0.1920(5) 0.9332(3) 0.4400(2) 0.0526(9) Uani 1 1 d D U . . .
H34 H 0.178224 0.970386 0.488831 0.063 Uiso 1 1 calc R U . . .
C35 C 0.1244(5) 0.9781(3) 0.3734(3) 0.0586(10) Uani 1 1 d D U . . .
H35 H 0.061834 1.046509 0.377261 0.070 Uiso 1 1 calc R U . . .
C36 C 0.1437(5) 0.9271(3) 0.2994(2) 0.0513(9) Uani 1 1 d D U . . .
H36 H 0.095941 0.962223 0.254034 0.062 Uiso 1 1 calc R U . . .
C37 C 0.2318(4) 0.8260(2) 0.2912(2) 0.0382(7) Uani 1 1 d D U . . .
C38 C 0.2955(3) 0.7758(2) 0.36348(19) 0.0341(6) Uani 1 1 d D U . . .
O41 O 0.2876(13) 0.9555(7) 0.6556(6) 0.069(2) Uani 0.545(9) 1 d D U P B 1
C41 C 0.3043(16) 1.0644(9) 0.6196(6) 0.081(3) Uani 0.545(9) 1 d D U P B 1
H41A H 0.205943 1.105502 0.608398 0.097 Uiso 0.545(9) 1 calc R U P B 1
H41B H 0.384472 1.066701 0.565193 0.097 Uiso 0.545(9) 1 calc R U P B 1
C42 C 0.3523(16) 1.1076(11) 0.6908(7) 0.090(3) Uani 0.545(9) 1 d D U P B 1
H42A H 0.459780 1.078472 0.694653 0.109 Uiso 0.545(9) 1 calc R U P B 1
H42B H 0.336441 1.187013 0.685191 0.109 Uiso 0.545(9) 1 calc R U P B 1
C43 C 0.2362(10) 1.0601(6) 0.7638(5) 0.059(2) Uani 0.545(9) 1 d D U P B 1
H43A H 0.268301 1.053180 0.819254 0.071 Uiso 0.545(9) 1 calc R U P B 1
H43B H 0.133771 1.105354 0.769275 0.071 Uiso 0.545(9) 1 calc R U P B 1
C44 C 0.2319(12) 0.9517(9) 0.7400(8) 0.064(2) Uani 0.545(9) 1 d D U P B 1
H44A H 0.295540 0.894996 0.771038 0.077 Uiso 0.545(9) 1 calc R U P B 1
H44B H 0.124968 0.936054 0.755129 0.077 Uiso 0.545(9) 1 calc R U P B 1
O41A O 0.3421(14) 0.9351(8) 0.6637(8) 0.071(3) Uani 0.455(9) 1 d D U P B 2
C41A C 0.4083(16) 1.0273(7) 0.6254(7) 0.073(3) Uani 0.455(9) 1 d D U P B 2
H41C H 0.414519 1.038775 0.562375 0.087 Uiso 0.455(9) 1 calc R U P B 2
H41D H 0.512799 1.021586 0.635710 0.087 Uiso 0.455(9) 1 calc R U P B 2
C42A C 0.2922(16) 1.1229(9) 0.6730(8) 0.077(3) Uani 0.455(9) 1 d D U P B 2
H42C H 0.326203 1.194227 0.657232 0.092 Uiso 0.455(9) 1 calc R U P B 2
H42D H 0.182999 1.126760 0.671327 0.092 Uiso 0.455(9) 1 calc R U P B 2
C43A C 0.338(2) 1.0579(9) 0.7555(8) 0.095(3) Uani 0.455(9) 1 d D U P B 2
H43C H 0.450199 1.047204 0.751702 0.114 Uiso 0.455(9) 1 calc R U P B 2
H43D H 0.281537 1.089802 0.809013 0.114 Uiso 0.455(9) 1 calc R U P B 2
C44A C 0.282(2) 0.9559(11) 0.7466(9) 0.085(4) Uani 0.455(9) 1 d D U P B 2
H44C H 0.317005 0.895552 0.787393 0.102 Uiso 0.455(9) 1 calc R U P B 2
H44D H 0.167666 0.966558 0.758866 0.102 Uiso 0.455(9) 1 calc R U P B 2
O51 O 0.2899(9) 1.1280(6) 0.0428(4) 0.085(2) Uani 0.508(7) 1 d D U P C 1
C51 C 0.1885(15) 1.1953(16) 0.0992(9) 0.076(3) Uani 0.508(7) 1 d D U P C 1
H51A H 0.091530 1.165305 0.123262 0.091 Uiso 0.508(7) 1 calc R U P C 1
H51B H 0.163603 1.267079 0.067698 0.091 Uiso 0.508(7) 1 calc R U P C 1
C52 C 0.2633(16) 1.2051(13) 0.1718(8) 0.087(3) Uani 0.508(7) 1 d D U P C 1
H52A H 0.278897 1.279913 0.171461 0.104 Uiso 0.508(7) 1 calc R U P C 1
H52B H 0.200786 1.180600 0.228893 0.104 Uiso 0.508(7) 1 calc R U P C 1
C53 C 0.4116(15) 1.1333(15) 0.1507(10) 0.119(4) Uani 0.508(7) 1 d D U P C 1
H53A H 0.497264 1.169536 0.153751 0.143 Uiso 0.508(7) 1 calc R U P C 1
H53B H 0.411516 1.066977 0.191984 0.143 Uiso 0.508(7) 1 calc R U P C 1
C54 C 0.4289(12) 1.1078(12) 0.0636(9) 0.110(3) Uani 0.508(7) 1 d D U P C 1
H54A H 0.500279 1.151719 0.022392 0.132 Uiso 0.508(7) 1 calc R U P C 1
H54B H 0.472763 1.031112 0.060039 0.132 Uiso 0.508(7) 1 calc R U P C 1
O51A O 0.1646(7) 1.1502(5) 0.1554(4) 0.0669(19) Uani 0.492(7) 1 d D U P C 2
C51A C 0.2683(16) 1.1770(14) 0.1953(8) 0.083(3) Uani 0.492(7) 1 d D U P C 2
H51C H 0.285983 1.120246 0.242899 0.100 Uiso 0.492(7) 1 calc R U P C 2
H51D H 0.224329 1.244970 0.220680 0.100 Uiso 0.492(7) 1 calc R U P C 2
C52A C 0.4207(12) 1.1900(11) 0.1327(8) 0.081(3) Uani 0.492(7) 1 d D U P C 2
H52C H 0.453369 1.258963 0.135644 0.097 Uiso 0.492(7) 1 calc R U P C 2
H52D H 0.502673 1.130100 0.143744 0.097 Uiso 0.492(7) 1 calc R U P C 2
C53A C 0.3822(12) 1.1880(13) 0.0491(7) 0.098(3) Uani 0.492(7) 1 d D U P C 2
H53C H 0.433483 1.120943 0.023875 0.117 Uiso 0.492(7) 1 calc R U P C 2
H53D H 0.413944 1.250117 0.007681 0.117 Uiso 0.492(7) 1 calc R U P C 2
C54A C 0.2115(14) 1.1938(16) 0.0706(8) 0.074(3) Uani 0.492(7) 1 d D U P C 2
H54C H 0.161728 1.269484 0.062917 0.089 Uiso 0.492(7) 1 calc R U P C 2
H54D H 0.180815 1.153372 0.031415 0.089 Uiso 0.492(7) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N2 1.967(14) . ?
Cr1 N22 1.986(3) . ?
Cr1 N3 1.991(13) . ?
Cr1 N1A 2.003(15) . ?
Cr1 N23 2.007(2) . ?
Cr1 N2A 2.014(14) . ?
Cr1 N21 2.030(3) . ?
Cr1 N3A 2.034(15) . ?
Cr1 N1 2.056(12) . ?
N1 C1 1.334(10) . ?
N1 C9 1.380(10) . ?
N2 C17 1.386(9) . ?
N2 C8 1.397(9) . ?
N3 C10 1.349(10) . ?
N3 C18 1.368(10) . ?
C1 C2 1.414(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.365(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.418(10) . ?
C4 C9 1.423(9) . ?
C5 C6 1.346(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.406(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.437(8) . ?
C10 C11 1.410(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.332(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.420(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.406(10) . ?
C13 C18 1.427(9) . ?
C14 C15 1.358(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.404(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.441(9) . ?
N1A C1A 1.334(11) . ?
N1A C9A 1.376(10) . ?
N2A C17A 1.381(11) . ?
N2A C8A 1.390(10) . ?
N3A C10A 1.348(11) . ?
N3A C18A 1.370(11) . ?
C1A C2A 1.403(12) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.369(12) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.395(11) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.421(11) . ?
C4A C9A 1.428(10) . ?
C5A C6A 1.333(12) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.405(12) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.388(11) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.435(9) . ?
C10A C11A 1.412(12) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.339(12) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.406(11) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.399(11) . ?
C13A C18A 1.429(11) . ?
C14A C15A 1.362(11) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.392(11) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.394(9) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.433(11) . ?
N21 C21 1.331(4) . ?
N21 C29 1.375(4) . ?
N22 C37 1.373(4) . ?
N22 C28 1.390(4) . ?
N23 C30 1.333(4) . ?
N23 C38 1.379(4) . ?
C21 C22 1.404(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.362(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.406(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.408(5) . ?
C24 C29 1.419(4) . ?
C25 C26 1.355(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.406(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.433(5) . ?
C30 C31 1.400(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.365(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.419(5) . ?
C32 H32 0.9500 . ?
C33 C38 1.415(4) . ?
C33 C34 1.417(5) . ?
C34 C35 1.361(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.402(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.434(4) . ?
O41 C44 1.322(10) . ?
O41 C41 1.439(10) . ?
C41 C42 1.528(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.503(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.501(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O41A C44A 1.358(12) . ?
O41A C41A 1.406(10) . ?
C41A C42A 1.612(13) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C42A C43A 1.556(13) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C43A C44A 1.523(14) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
O51 C54 1.353(12) . ?
O51 C51 1.393(12) . ?
C51 C52 1.519(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.476(14) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.450(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O51A C51A 1.378(13) . ?
O51A C54A 1.383(12) . ?
C51A C52A 1.515(14) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C52A C53A 1.474(13) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C53A C54A 1.492(13) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cr1 N22 178.5(9) . . ?
N2 Cr1 N3 81.6(5) . . ?
N22 Cr1 N3 97.6(4) . . ?
N22 Cr1 N1A 95.5(4) . . ?
N2 Cr1 N23 100.8(10) . . ?
N22 Cr1 N23 80.44(10) . . ?
N3 Cr1 N23 90.5(13) . . ?
N1A Cr1 N23 93.7(10) . . ?
N22 Cr1 N2A 176.6(6) . . ?
N1A Cr1 N2A 81.3(5) . . ?
N23 Cr1 N2A 98.4(12) . . ?
N2 Cr1 N21 98.0(10) . . ?
N22 Cr1 N21 80.79(10) . . ?
N3 Cr1 N21 90.5(12) . . ?
N1A Cr1 N21 89.6(9) . . ?
N23 Cr1 N21 161.17(10) . . ?
N2A Cr1 N21 100.5(12) . . ?
N22 Cr1 N3A 103.2(5) . . ?
N1A Cr1 N3A 161.3(6) . . ?
N23 Cr1 N3A 88.7(15) . . ?
N2A Cr1 N3A 79.9(5) . . ?
N21 Cr1 N3A 94.1(15) . . ?
N2 Cr1 N1 80.6(4) . . ?
N22 Cr1 N1 100.3(3) . . ?
N3 Cr1 N1 161.7(5) . . ?
N23 Cr1 N1 88.7(8) . . ?
N21 Cr1 N1 96.1(8) . . ?
C1 N1 C9 119.3(10) . . ?
C1 N1 Cr1 127.8(8) . . ?
C9 N1 Cr1 112.5(7) . . ?
C17 N2 C8 126.5(11) . . ?
C17 N2 Cr1 115.6(8) . . ?
C8 N2 Cr1 117.0(7) . . ?
C10 N3 C18 118.8(9) . . ?
C10 N3 Cr1 128.4(9) . . ?
C18 N3 Cr1 112.7(8) . . ?
N1 C1 C2 122.3(10) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 118.5(9) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 121.3(9) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 124.5(9) . . ?
C3 C4 C9 117.5(8) . . ?
C5 C4 C9 118.0(8) . . ?
C6 C5 C4 119.4(9) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 122.7(9) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C8 C7 C6 121.5(9) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 N2 131.0(9) . . ?
C7 C8 C9 115.9(7) . . ?
N2 C8 C9 113.0(8) . . ?
N1 C9 C4 121.0(8) . . ?
N1 C9 C8 116.7(8) . . ?
C4 C9 C8 122.3(7) . . ?
N3 C10 C11 121.4(10) . . ?
N3 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 120.8(10) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 120.1(9) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 124.0(8) . . ?
C14 C13 C18 118.7(8) . . ?
C12 C13 C18 117.2(8) . . ?
C15 C14 C13 120.0(9) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 121.8(9) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 121.5(7) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
N2 C17 C16 131.4(8) . . ?
N2 C17 C18 112.0(9) . . ?
C16 C17 C18 116.6(7) . . ?
N3 C18 C13 121.6(8) . . ?
N3 C18 C17 117.2(8) . . ?
C13 C18 C17 121.2(9) . . ?
C1A N1A C9A 119.3(11) . . ?
C1A N1A Cr1 126.6(11) . . ?
C9A N1A Cr1 113.0(8) . . ?
C17A N2A C8A 129.4(11) . . ?
C17A N2A Cr1 115.7(8) . . ?
C8A N2A Cr1 114.8(8) . . ?
C10A N3A C18A 119.5(11) . . ?
C10A N3A Cr1 126.5(11) . . ?
C18A N3A Cr1 113.9(8) . . ?
N1A C1A C2A 122.5(13) . . ?
N1A C1A H1A 118.8 . . ?
C2A C1A H1A 118.8 . . ?
C3A C2A C1A 118.8(12) . . ?
C3A C2A H2A 120.6 . . ?
C1A C2A H2A 120.6 . . ?
C2A C3A C4A 120.9(11) . . ?
C2A C3A H3A 119.6 . . ?
C4A C3A H3A 119.6 . . ?
C3A C4A C5A 125.0(10) . . ?
C3A C4A C9A 117.7(10) . . ?
C5A C4A C9A 117.3(10) . . ?
C6A C5A C4A 120.4(11) . . ?
C6A C5A H5A 119.8 . . ?
C4A C5A H5A 119.8 . . ?
C5A C6A C7A 123.2(12) . . ?
C5A C6A H6A 118.4 . . ?
C7A C6A H6A 118.4 . . ?
C8A C7A C6A 120.2(11) . . ?
C8A C7A H7A 119.9 . . ?
C6A C7A H7A 119.9 . . ?
C7A C8A N2A 129.8(11) . . ?
C7A C8A C9A 117.2(9) . . ?
N2A C8A C9A 112.8(10) . . ?
N1A C9A C4A 120.7(10) . . ?
N1A C9A C8A 117.6(9) . . ?
C4A C9A C8A 121.7(8) . . ?
N3A C10A C11A 120.8(12) . . ?
N3A C10A H10A 119.6 . . ?
C11A C10A H10A 119.6 . . ?
C12A C11A C10A 120.2(11) . . ?
C12A C11A H11A 119.9 . . ?
C10A C11A H11A 119.9 . . ?
C11A C12A C13A 121.4(11) . . ?
C11A C12A H12A 119.3 . . ?
C13A C12A H12A 119.3 . . ?
C14A C13A C12A 124.3(10) . . ?
C14A C13A C18A 119.1(10) . . ?
C12A C13A C18A 116.6(10) . . ?
C15A C14A C13A 118.7(10) . . ?
C15A C14A H14A 120.7 . . ?
C13A C14A H14A 120.7 . . ?
C14A C15A C16A 122.8(11) . . ?
C14A C15A H15A 118.6 . . ?
C16A C15A H15A 118.6 . . ?
C15A C16A C17A 121.8(8) . . ?
C15A C16A H16A 119.1 . . ?
C17A C16A H16A 119.1 . . ?
N2A C17A C16A 130.7(9) . . ?
N2A C17A C18A 113.4(10) . . ?
C16A C17A C18A 115.6(8) . . ?
N3A C18A C13A 121.5(10) . . ?
N3A C18A C17A 116.6(10) . . ?
C13A C18A C17A 121.9(10) . . ?
C21 N21 C29 118.9(3) . . ?
C21 N21 Cr1 128.4(2) . . ?
C29 N21 Cr1 112.6(2) . . ?
C37 N22 C28 128.2(3) . . ?
C37 N22 Cr1 115.8(2) . . ?
C28 N22 Cr1 115.9(2) . . ?
C30 N23 C38 118.4(3) . . ?
C30 N23 Cr1 128.5(2) . . ?
C38 N23 Cr1 113.08(19) . . ?
N21 C21 C22 122.3(3) . . ?
N21 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 124.0(3) . . ?
C23 C24 C29 117.7(3) . . ?
C25 C24 C29 118.3(3) . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 122.7(4) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 N22 129.3(3) . . ?
C27 C28 C29 117.8(3) . . ?
N22 C28 C29 112.8(3) . . ?
N21 C29 C24 121.4(3) . . ?
N21 C29 C28 117.3(3) . . ?
C24 C29 C28 121.3(3) . . ?
N23 C30 C31 122.6(3) . . ?
N23 C30 H30 118.7 . . ?
C31 C30 H30 118.7 . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 119.3(3) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C38 C33 C34 118.5(3) . . ?
C38 C33 C32 117.6(3) . . ?
C34 C33 C32 123.8(3) . . ?
C35 C34 C33 119.3(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 122.4(3) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C37 C36 C35 121.2(3) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
N22 C37 C36 130.6(3) . . ?
N22 C37 C38 112.9(3) . . ?
C36 C37 C38 116.5(3) . . ?
N23 C38 C33 121.8(3) . . ?
N23 C38 C37 116.3(3) . . ?
C33 C38 C37 121.9(3) . . ?
C44 O41 C41 109.6(8) . . ?
O41 C41 C42 102.5(8) . . ?
O41 C41 H41A 111.3 . . ?
C42 C41 H41A 111.3 . . ?
O41 C41 H41B 111.3 . . ?
C42 C41 H41B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
C43 C42 C41 95.4(7) . . ?
C43 C42 H42A 112.7 . . ?
C41 C42 H42A 112.7 . . ?
C43 C42 H42B 112.7 . . ?
C41 C42 H42B 112.7 . . ?
H42A C42 H42B 110.2 . . ?
C44 C43 C42 104.7(7) . . ?
C44 C43 H43A 110.8 . . ?
C42 C43 H43A 110.8 . . ?
C44 C43 H43B 110.8 . . ?
C42 C43 H43B 110.8 . . ?
H43A C43 H43B 108.9 . . ?
O41 C44 C43 106.3(8) . . ?
O41 C44 H44A 110.5 . . ?
C43 C44 H44A 110.5 . . ?
O41 C44 H44B 110.5 . . ?
C43 C44 H44B 110.5 . . ?
H44A C44 H44B 108.7 . . ?
C44A O41A C41A 102.9(9) . . ?
O41A C41A C42A 103.7(9) . . ?
O41A C41A H41C 111.0 . . ?
C42A C41A H41C 111.0 . . ?
O41A C41A H41D 111.0 . . ?
C42A C41A H41D 111.0 . . ?
H41C C41A H41D 109.0 . . ?
C43A C42A C41A 83.3(9) . . ?
C43A C42A H42C 114.8 . . ?
C41A C42A H42C 114.8 . . ?
C43A C42A H42D 114.8 . . ?
C41A C42A H42D 114.8 . . ?
H42C C42A H42D 111.8 . . ?
C44A C43A C42A 95.4(10) . . ?
C44A C43A H43C 112.7 . . ?
C42A C43A H43C 112.7 . . ?
C44A C43A H43D 112.7 . . ?
C42A C43A H43D 112.7 . . ?
H43C C43A H43D 110.1 . . ?
O41A C44A C43A 106.1(10) . . ?
O41A C44A H44C 110.5 . . ?
C43A C44A H44C 110.5 . . ?
O41A C44A H44D 110.5 . . ?
C43A C44A H44D 110.5 . . ?
H44C C44A H44D 108.7 . . ?
C54 O51 C51 109.2(9) . . ?
O51 C51 C52 109.0(10) . . ?
O51 C51 H51A 109.9 . . ?
C52 C51 H51A 109.9 . . ?
O51 C51 H51B 109.9 . . ?
C52 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
C53 C52 C51 102.3(10) . . ?
C53 C52 H52A 111.3 . . ?
C51 C52 H52A 111.3 . . ?
C53 C52 H52B 111.3 . . ?
C51 C52 H52B 111.3 . . ?
H52A C52 H52B 109.2 . . ?
C54 C53 C52 106.7(10) . . ?
C54 C53 H53A 110.4 . . ?
C52 C53 H53A 110.4 . . ?
C54 C53 H53B 110.4 . . ?
C52 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
O51 C54 C53 109.5(9) . . ?
O51 C54 H54A 109.8 . . ?
C53 C54 H54A 109.8 . . ?
O51 C54 H54B 109.8 . . ?
C53 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
C51A O51A C54A 102.9(9) . . ?
O51A C51A C52A 111.9(9) . . ?
O51A C51A H51C 109.2 . . ?
C52A C51A H51C 109.2 . . ?
O51A C51A H51D 109.2 . . ?
C52A C51A H51D 109.2 . . ?
H51C C51A H51D 107.9 . . ?
C53A C52A C51A 101.4(8) . . ?
C53A C52A H52C 111.5 . . ?
C51A C52A H52C 111.5 . . ?
C53A C52A H52D 111.5 . . ?
C51A C52A H52D 111.5 . . ?
H52C C52A H52D 109.3 . . ?
C52A C53A C54A 104.4(8) . . ?
C52A C53A H53C 110.9 . . ?
C54A C53A H53C 110.9 . . ?
C52A C53A H53D 110.9 . . ?
C54A C53A H53D 110.9 . . ?
H53C C53A H53D 108.9 . . ?
O51A C54A C53A 108.9(9) . . ?
O51A C54A H54C 109.9 . . ?
C53A C54A H54C 109.9 . . ?
O51A C54A H54D 109.9 . . ?
C53A C54A H54D 109.9 . . ?
H54C C54A H54D 108.3 . . ?

_refine_diff_density_max         0.691
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.066


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: thf'
