# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_CrptbudhbpyCl_2_6DMF
_database_code_depnum_ccdc_archive 'CCDC 2330314'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-08-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77.95 H101.89 Cl2 Cr2 N9.98 O9.98'
_chemical_formula_iupac          ?
_chemical_formula_weight         1513.28

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4779(5)
_cell_length_b                   12.8869(7)
_cell_length_c                   14.3534(8)
_cell_angle_alpha                81.222(4)
_cell_angle_beta                 87.557(4)
_cell_angle_gamma                67.474(3)
_cell_volume                     1937.84(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7832
_cell_measurement_theta_min      3.1158
_cell_measurement_theta_max      68.2384
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.039
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             801

_exptl_absorpt_coefficient_mu    3.453
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_power             0.06
_diffrn_source_current           1.1
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'HELIOS MX double bounce multilayer mirror'

_diffrn_measurement_device       'Kappa four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon III'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            37038
_diffrn_reflns_av_R_equivalents  0.1131
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         68.39
_diffrn_reflns_theta_full        67.68
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             7082
_reflns_number_gt                5157
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0882
_refine_ls_wR_factor_gt          0.2463
_refine_ls_wR_factor_ref         0.2707
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.031
_refine_ls_number_reflns         7082
_refine_ls_number_parameters     615
_refine_ls_number_restraints     385
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1530P)²+2.5539P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.781
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker Instrument Service v8.5.1.2 Release'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr Cr1 0.91470(7) 0.43126(6) 0.50044(6) 0.0405(3) Uani d . . . 1.000000 . .
Cl Cl1 0.91280(11) 0.25465(10) 0.55682(10) 0.0513(4) Uani d . . . 1.000000 . .
O O1 0.9679(3) 0.3907(3) 0.3809(3) 0.0436(8) Uani d . . . 1.000000 . .
O O2 1.0838(3) 0.4087(3) 0.5461(2) 0.0399(7) Uani d . . . 1.000000 . .
N N1 0.7305(4) 0.4962(3) 0.4630(3) 0.0421(9) Uani d . . . 1.000000 . .
N N2 0.8439(4) 0.4852(3) 0.6244(3) 0.0423(9) Uani d . . . 1.000000 . .
C C1 0.8980(5) 0.3790(4) 0.3158(4) 0.0441(11) Uani d . . . 1.000000 . .
C C2 0.9634(4) 0.3157(4) 0.2428(4) 0.0458(11) Uani d . . . 1.000000 . .
H H2 1.053002 0.285336 0.243694 0.055000 Uiso calc U . R 1.000000 . .
C C3 0.9014(5) 0.2978(5) 0.1722(4) 0.0487(12) Uani d . . . 1.000000 . .
H H3 0.948815 0.254828 0.125518 0.058000 Uiso calc U . R 1.000000 . .
C C4 0.7691(5) 0.3410(4) 0.1664(4) 0.0467(11) Uani d . . . 1.000000 . .
C C5 0.7055(4) 0.4025(4) 0.2355(4) 0.0461(11) Uani d . . . 1.000000 . .
H H5 0.615952 0.431908 0.233014 0.055000 Uiso calc U . R 1.000000 . .
C C6 0.7647(5) 0.4252(4) 0.3103(4) 0.0440(11) Uani d . . . 1.000000 . .
C C7 0.6836(4) 0.4968(4) 0.3774(4) 0.0416(11) Uani d . . . 1.000000 . .
C C8 0.5567(5) 0.5674(4) 0.3550(4) 0.0481(12) Uani d . . . 1.000000 . .
H H8 0.522298 0.569896 0.295272 0.058000 Uiso calc U . R 1.000000 . .
C C9 0.4823(5) 0.6323(5) 0.4186(4) 0.0506(13) Uani d . . . 1.000000 . .
H H9 0.396689 0.678721 0.402700 0.061000 Uiso calc U . R 1.000000 . .
C C10 0.5310(5) 0.6308(4) 0.5058(4) 0.0498(12) Uani d . . . 1.000000 . .
H H10 0.479997 0.675286 0.550340 0.060000 Uiso calc U . R 1.000000 . .
C C11 0.6569(4) 0.5619(4) 0.5260(4) 0.0437(11) Uani d . . . 1.000000 . .
C C12 0.7194(5) 0.5537(5) 0.6169(4) 0.0488(12) Uani d . . . 1.000000 . .
C C13 0.6562(5) 0.6083(5) 0.6909(4) 0.0556(14) Uani d . . . 1.000000 . .
H H13 0.568548 0.654000 0.685858 0.067000 Uiso calc U . R 1.000000 . .
C C14 0.7245(5) 0.5945(6) 0.7731(4) 0.0595(15) Uani d . . . 1.000000 . .
H H14 0.684277 0.633892 0.823715 0.071000 Uiso calc U . R 1.000000 . .
C C15 0.8495(5) 0.5244(5) 0.7811(4) 0.0531(13) Uani d . . . 1.000000 . .
H H15 0.895527 0.514164 0.837495 0.064000 Uiso calc U . R 1.000000 . .
C C16 0.9098(4) 0.4675(4) 0.7054(4) 0.0449(11) Uani d . . . 1.000000 . .
C C17 1.0428(5) 0.3861(4) 0.7142(4) 0.0461(11) Uani d . . . 1.000000 . .
C C18 1.1219(4) 0.3603(4) 0.6366(4) 0.0414(11) Uani d . . . 1.000000 . .
C C19 1.2455(5) 0.2831(4) 0.6514(4) 0.0452(11) Uani d . . . 1.000000 . .
H H19 1.297818 0.262735 0.598717 0.054000 Uiso calc U . R 1.000000 . .
C C20 1.2939(5) 0.2352(4) 0.7411(4) 0.0495(12) Uani d . . . 1.000000 . .
H H20 1.379292 0.183704 0.748736 0.059000 Uiso calc U . R 1.000000 . .
C C21 1.2200(5) 0.2607(5) 0.8217(4) 0.0481(12) Uani d . . . 1.000000 . .
C C22 1.0958(5) 0.3348(5) 0.8052(4) 0.0492(12) Uani d . . . 1.000000 . .
H H22 1.042899 0.352333 0.858072 0.059000 Uiso calc U . R 1.000000 . .
C C23 1.2773(5) 0.2103(5) 0.9201(5) 0.0575(14) Uani d . . . 1.000000 . .
C C24 1.3281(6) 0.0811(5) 0.9312(5) 0.0638(15) Uani d . . . 1.000000 . .
H H24A 1.258108 0.056134 0.927164 0.096000 Uiso calc U . R 1.000000 . .
H H24B 1.371124 0.049162 0.992578 0.096000 Uiso calc U . R 1.000000 . .
H H24C 1.387922 0.054808 0.880893 0.096000 Uiso calc U . R 1.000000 . .
C C25 1.3869(8) 0.2480(7) 0.9329(6) 0.082(2) Uani d . . . 1.000000 . .
H H25A 1.449430 0.223014 0.883957 0.123000 Uiso calc U . R 1.000000 . .
H H25B 1.426569 0.213951 0.995161 0.123000 Uiso calc U . R 1.000000 . .
H H25C 1.354614 0.330929 0.927693 0.123000 Uiso calc U . R 1.000000 . .
C C26 1.1810(7) 0.2497(6) 0.9976(5) 0.0711(18) Uani d . . . 1.000000 . .
H H26A 1.142819 0.332884 0.988474 0.107000 Uiso calc U . R 1.000000 . .
H H26B 1.223614 0.221954 1.059422 0.107000 Uiso calc U . R 1.000000 . .
H H26C 1.115124 0.219445 0.994427 0.107000 Uiso calc U . R 1.000000 . .
C C27 0.7039(5) 0.3211(5) 0.0835(4) 0.0512(12) Uani d . . . 1.000000 . .
C C28 0.7485(6) 0.1938(5) 0.0782(5) 0.0626(15) Uani d . . . 1.000000 . .
H H28A 0.839960 0.162383 0.069604 0.094000 Uiso calc U . R 1.000000 . .
H H28B 0.706332 0.182700 0.024722 0.094000 Uiso calc U . R 1.000000 . .
H H28C 0.727566 0.154951 0.136684 0.094000 Uiso calc U . R 1.000000 . .
C C29 0.7370(6) 0.3833(6) -0.0080(5) 0.0618(15) Uani d . . . 1.000000 . .
H H29A 0.708660 0.464418 -0.003811 0.093000 Uiso calc U . R 1.000000 . .
H H29B 0.694736 0.373044 -0.061852 0.093000 Uiso calc U . R 1.000000 . .
H H29C 0.828453 0.351818 -0.016616 0.093000 Uiso calc U . R 1.000000 . .
C C30 0.5612(5) 0.3671(6) 0.0936(5) 0.0634(16) Uani d . . . 1.000000 . .
H H30A 0.539384 0.328948 0.152128 0.095000 Uiso calc U . R 1.000000 . .
H H30B 0.522562 0.353111 0.039798 0.095000 Uiso calc U . R 1.000000 . .
H H30C 0.529925 0.449006 0.095506 0.095000 Uiso calc U . R 1.000000 . .
O O3 0.3872(5) 0.8213(4) 0.6406(4) 0.0848(15) Uani d . . . 1.000000 . .
N N3 0.1819(6) 0.9341(4) 0.6487(5) 0.0736(16) Uani d . . . 1.000000 . .
C C31 0.0493(8) 0.9482(7) 0.6357(8) 0.092(3) Uani d . . . 1.000000 . .
H H31A 0.008945 0.947230 0.697210 0.137000 Uiso calc U . R 1.000000 . .
H H31B 0.046893 0.885896 0.605281 0.137000 Uiso calc U . R 1.000000 . .
H H31C 0.004111 1.020781 0.595923 0.137000 Uiso calc U . R 1.000000 . .
C C32 0.2015(10) 1.0222(6) 0.6862(7) 0.097(3) Uani d . . . 1.000000 . .
H H32A 0.161829 1.094222 0.644158 0.146000 Uiso calc U . R 1.000000 . .
H H32B 0.292256 1.004321 0.691403 0.146000 Uiso calc U . R 1.000000 . .
H H32C 0.164043 1.028935 0.748685 0.146000 Uiso calc U . R 1.000000 . .
C C33 0.2721(7) 0.8421(6) 0.6290(5) 0.0716(18) Uani d . . . 1.000000 . .
H H33 0.249629 0.787750 0.604491 0.086000 Uiso calc U . R 1.000000 . .
O O4 0.0577(11) 1.0383(10) 0.0588(9) 0.076(4) Uani d U P . 0.435(16) A 1
N N4 0.172(6) 0.882(6) 0.167(5) 0.072(9) Uani d U P . 0.435(16) A 1
C C34 0.100(3) 0.814(3) 0.175(3) 0.069(8) Uani d U P . 0.435(16) A 1
H H34A 0.156559 0.733461 0.190253 0.104000 Uiso calc U P R 0.435(16) A 1
H H34B 0.055479 0.825530 0.115753 0.104000 Uiso calc U P R 0.435(16) A 1
H H34C 0.039430 0.834144 0.225949 0.104000 Uiso calc U P R 0.435(16) A 1
C C35 0.2699(17) 0.822(3) 0.2274(18) 0.106(9) Uani d U P . 0.435(16) A 1
H H35A 0.238531 0.796773 0.287574 0.158000 Uiso calc U P R 0.435(16) A 1
H H35B 0.314686 0.870855 0.237984 0.158000 Uiso calc U P R 0.435(16) A 1
H H35C 0.327678 0.756191 0.200551 0.158000 Uiso calc U P R 0.435(16) A 1
C C36 0.131(4) 0.988(4) 0.120(3) 0.060(6) Uani d U P . 0.435(16) A 1
H H36 0.170654 1.032447 0.141703 0.072000 Uiso calc U P R 0.435(16) A 1
O O5 0.653(3) 0.914(4) 0.7817(17) 0.186(15) Uani d . P D 0.46(2) B 1
N N5 0.691(2) 0.922(3) 0.6382(18) 0.088(7) Uani d . P D 0.46(2) B 1
C C37 0.757(2) 0.8535(18) 0.5733(16) 0.101(7) Uani d . P . 0.46(2) B 1
H H37A 0.788840 0.774012 0.603247 0.152000 Uiso calc U P R 0.46(2) B 1
H H37B 0.827229 0.874498 0.550033 0.152000 Uiso calc U P R 0.46(2) B 1
H H37C 0.700096 0.863372 0.520506 0.152000 Uiso calc U P R 0.46(2) B 1
C C38 0.684(4) 1.048(2) 0.608(3) 0.146(12) Uani d . P . 0.46(2) B 1
H H38A 0.616006 1.099862 0.642584 0.219000 Uiso calc U P R 0.46(2) B 1
H H38B 0.666903 1.070742 0.540381 0.219000 Uiso calc U P R 0.46(2) B 1
H H38C 0.764378 1.052260 0.623684 0.219000 Uiso calc U P R 0.46(2) B 1
C C39 0.600(4) 0.932(4) 0.7033(17) 0.089(7) Uani d . P D 0.46(2) B 1
H H39 0.513006 0.949815 0.691694 0.107000 Uiso calc U P R 0.46(2) B 1
O O4A 0.3563(18) 0.7144(16) 0.2027(12) 0.141(8) Uani d U P . 0.475(17) C 2
N N4A 0.172(4) 0.872(5) 0.166(4) 0.057(5) Uani d U P . 0.475(17) C 2
C C34A 0.063(3) 0.838(3) 0.161(3) 0.072(8) Uani d U P . 0.475(17) C 2
H H34D -0.012997 0.904949 0.140815 0.109000 Uiso calc U P R 0.475(17) C 2
H H34E 0.049160 0.801499 0.223697 0.109000 Uiso calc U P R 0.475(17) C 2
H H34F 0.079913 0.783821 0.116096 0.109000 Uiso calc U P R 0.475(17) C 2
C C35A 0.160(4) 0.985(4) 0.121(4) 0.078(10) Uani d U P . 0.475(17) C 2
H H35D 0.163706 0.987591 0.052499 0.118000 Uiso calc U P R 0.475(17) C 2
H H35E 0.230041 1.002237 0.142720 0.118000 Uiso calc U P R 0.475(17) C 2
H H35F 0.079935 1.041354 0.138052 0.118000 Uiso calc U P R 0.475(17) C 2
C C36A 0.303(2) 0.8112(19) 0.1806(19) 0.090(6) Uani d U P . 0.475(17) C 2
H H36A 0.353391 0.855341 0.171209 0.108000 Uiso calc U P R 0.475(17) C 2
O O5A 0.5949(13) 0.9851(14) 0.7687(12) 0.100(5) Uani d . P D 0.54(2) B 2
N N5A 0.6524(19) 0.932(2) 0.6249(15) 0.082(5) Uani d . P D 0.54(2) B 2
C C37A 0.635(4) 0.889(3) 0.5485(17) 0.172(14) Uani d . P . 0.54(2) B 2
H H37D 0.705249 0.882701 0.505049 0.258000 Uiso calc U P R 0.54(2) B 2
H H37E 0.555649 0.939392 0.516583 0.258000 Uiso calc U P R 0.54(2) B 2
H H37F 0.633251 0.813563 0.568621 0.258000 Uiso calc U P R 0.54(2) B 2
C C38A 0.768(3) 0.959(3) 0.6180(19) 0.135(9) Uani d . P . 0.54(2) B 2
H H38D 0.842892 0.888264 0.619938 0.203000 Uiso calc U P R 0.54(2) B 2
H H38E 0.771897 0.997360 0.670905 0.203000 Uiso calc U P R 0.54(2) B 2
H H38F 0.765669 1.008471 0.558479 0.203000 Uiso calc U P R 0.54(2) B 2
C C39A 0.618(4) 0.912(4) 0.7151(15) 0.098(10) Uani d . P D 0.54(2) B 2
H H39A 0.611830 0.841125 0.738103 0.118000 Uiso calc U P R 0.54(2) B 2
O O4B -0.002(4) 0.888(6) 0.090(5) 0.093(18) Uani d U P D 0.082(9) D 3
N N4B 0.172(5) 0.886(5) 0.155(4) 0.074(12) Uani d U P D 0.082(9) D 3
C C34B 0.070(5) 0.933(5) 0.097(4) 0.084(12) Uani d U P D 0.082(9) D 3
H H34G 0.054605 1.004638 0.060641 0.101000 Uiso calc U P R 0.082(9) D 3
C C35B 0.202(7) 0.779(5) 0.211(5) 0.062(12) Uani d U P D 0.082(9) D 3
H H35G 0.278988 0.760586 0.248029 0.093000 Uiso calc U P R 0.082(9) D 3
H H35H 0.132302 0.781524 0.253722 0.093000 Uiso calc U P R 0.082(9) D 3
H H35I 0.215143 0.721610 0.170178 0.093000 Uiso calc U P R 0.082(9) D 3
C C36B 0.253(7) 0.944(7) 0.163(6) 0.087(18) Uani d U P D 0.082(9) D 3
H H36B 0.321351 0.897374 0.207904 0.131000 Uiso calc U P R 0.082(9) D 3
H H36C 0.288075 0.957378 0.100970 0.131000 Uiso calc U P R 0.082(9) D 3
H H36D 0.204962 1.016441 0.184760 0.131000 Uiso calc U P R 0.082(9) D 3


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 O1 . 1.879(4) ?
Cr1 O2 . 1.974(3) ?
Cr1 N1 . 2.016(4) ?
Cr1 N2 . 2.032(4) ?
Cr1 O2 2_766 2.075(3) ?
Cr1 Cl1 . 2.3044(14) ?
O1 C1 . 1.318(6) ?
O2 C18 . 1.364(6) ?
N1 C7 . 1.360(7) ?
N1 C11 . 1.367(6) ?
N2 C16 . 1.356(7) ?
N2 C12 . 1.361(6) ?
C1 C6 . 1.415(7) ?
C1 C2 . 1.433(7) ?
C2 C3 . 1.358(8) ?
C2 H2 . 0.950000 ?
C3 C4 . 1.404(7) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.371(7) ?
C4 C27 . 1.535(8) ?
C5 C6 . 1.418(8) ?
C5 H5 . 0.950000 ?
C6 C7 . 1.477(7) ?
C7 C8 . 1.410(7) ?
C8 C9 . 1.371(8) ?
C8 H8 . 0.950000 ?
C9 C10 . 1.388(8) ?
C9 H9 . 0.950000 ?
C10 C11 . 1.391(7) ?
C10 H10 . 0.950000 ?
C11 C12 . 1.485(8) ?
C12 C13 . 1.387(8) ?
C13 C14 . 1.395(9) ?
C13 H13 . 0.950000 ?
C14 C15 . 1.370(8) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.409(8) ?
C15 H15 . 0.950000 ?
C16 C17 . 1.482(7) ?
C17 C18 . 1.404(7) ?
C17 C22 . 1.418(8) ?
C18 C19 . 1.388(7) ?
C19 C20 . 1.379(8) ?
C19 H19 . 0.950000 ?
C20 C21 . 1.409(8) ?
C20 H20 . 0.950000 ?
C21 C22 . 1.384(7) ?
C21 C23 . 1.523(8) ?
C22 H22 . 0.950000 ?
C23 C24 . 1.523(9) ?
C23 C26 . 1.535(10) ?
C23 C25 . 1.539(9) ?
C24 H24A . 0.980000 ?
C24 H24B . 0.980000 ?
C24 H24C . 0.980000 ?
C25 H25A . 0.980000 ?
C25 H25B . 0.980000 ?
C25 H25C . 0.980000 ?
C26 H26A . 0.980000 ?
C26 H26B . 0.980000 ?
C26 H26C . 0.980000 ?
C27 C30 . 1.522(7) ?
C27 C28 . 1.533(8) ?
C27 C29 . 1.544(9) ?
C28 H28A . 0.980000 ?
C28 H28B . 0.980000 ?
C28 H28C . 0.980000 ?
C29 H29A . 0.980000 ?
C29 H29B . 0.980000 ?
C29 H29C . 0.980000 ?
C30 H30A . 0.980000 ?
C30 H30B . 0.980000 ?
C30 H30C . 0.980000 ?
O3 C33 . 1.256(9) ?
N3 C33 . 1.301(9) ?
N3 C32 . 1.422(10) ?
N3 C31 . 1.479(11) ?
C31 H31A . 0.980000 ?
C31 H31B . 0.980000 ?
C31 H31C . 0.980000 ?
C32 H32A . 0.980000 ?
C32 H32B . 0.980000 ?
C32 H32C . 0.980000 ?
C33 H33 . 0.950000 ?
O4 C36 . 1.17(4) ?
N4 C36 . 1.34(9) ?
N4 C35 . 1.35(7) ?
N4 C34 . 1.40(7) ?
C34 H34A . 0.980000 ?
C34 H34B . 0.980000 ?
C34 H34C . 0.980000 ?
C35 H35A . 0.980000 ?
C35 H35B . 0.980000 ?
C35 H35C . 0.980000 ?
C36 H36 . 0.950000 ?
O5 C39 . 1.25(3) ?
N5 C39 . 1.35(2) ?
N5 C37 . 1.38(3) ?
N5 C38 . 1.59(5) ?
C37 H37A . 0.980000 ?
C37 H37B . 0.980000 ?
C37 H37C . 0.980000 ?
C38 H38A . 0.980000 ?
C38 H38B . 0.980000 ?
C38 H38C . 0.980000 ?
C39 H39 . 0.950000 ?
O4A C36A . 1.16(3) ?
N4A C36A . 1.41(5) ?
N4A C35A . 1.46(8) ?
N4A C34A . 1.49(5) ?
C34A H34D . 0.980000 ?
C34A H34E . 0.980000 ?
C34A H34F . 0.980000 ?
C35A H35D . 0.980000 ?
C35A H35E . 0.980000 ?
C35A H35F . 0.980000 ?
C36A H36A . 0.950000 ?
O5A C39A . 1.25(3) ?
N5A C39A . 1.35(2) ?
N5A C37A . 1.35(3) ?
N5A C38A . 1.49(4) ?
C37A H37D . 0.980000 ?
C37A H37E . 0.980000 ?
C37A H37F . 0.980000 ?
C38A H38D . 0.980000 ?
C38A H38E . 0.980000 ?
C38A H38F . 0.980000 ?
C39A H39A . 0.950000 ?
O4B C34B . 1.19(2) ?
N4B C34B . 1.35(2) ?
N4B C35B . 1.40(2) ?
N4B C36B . 1.41(2) ?
C34B H34G . 0.950000 ?
C35B H35G . 0.980000 ?
C35B H35H . 0.980000 ?
C35B H35I . 0.980000 ?
C36B H36B . 0.980000 ?
C36B H36C . 0.980000 ?
C36B H36D . 0.980000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cr1 O2 . . 95.32(14) ?
O1 Cr1 N1 . . 93.38(16) ?
O2 Cr1 N1 . . 164.61(15) ?
O1 Cr1 N2 . . 175.22(15) ?
O2 Cr1 N2 . . 88.46(15) ?
N1 Cr1 N2 . . 82.30(17) ?
O1 Cr1 O2 . 2_766 89.24(15) ?
O2 Cr1 O2 . 2_766 80.02(14) ?
N1 Cr1 O2 . 2_766 87.43(14) ?
N2 Cr1 O2 . 2_766 88.53(15) ?
O1 Cr1 Cl1 . . 92.46(12) ?
O2 Cr1 Cl1 . . 99.34(10) ?
N1 Cr1 Cl1 . . 92.94(12) ?
N2 Cr1 Cl1 . . 89.80(12) ?
O2 Cr1 Cl1 2_766 . 178.23(11) ?
C1 O1 Cr1 . . 126.3(3) ?
C18 O2 Cr1 . . 120.5(3) ?
C18 O2 Cr1 . 2_766 118.3(3) ?
Cr1 O2 Cr1 . 2_766 99.98(14) ?
C7 N1 C11 . . 121.1(4) ?
C7 N1 Cr1 . . 125.5(3) ?
C11 N1 Cr1 . . 112.1(3) ?
C16 N2 C12 . . 120.6(4) ?
C16 N2 Cr1 . . 126.7(3) ?
C12 N2 Cr1 . . 112.4(4) ?
O1 C1 C6 . . 126.1(5) ?
O1 C1 C2 . . 116.9(4) ?
C6 C1 C2 . . 117.0(5) ?
C3 C2 C1 . . 122.2(4) ?
C3 C2 H2 . . 118.900000 ?
C1 C2 H2 . . 118.900000 ?
C2 C3 C4 . . 121.8(5) ?
C2 C3 H3 . . 119.100000 ?
C4 C3 H3 . . 119.100000 ?
C5 C4 C3 . . 116.6(5) ?
C5 C4 C27 . . 123.8(4) ?
C3 C4 C27 . . 119.6(5) ?
C4 C5 C6 . . 124.3(5) ?
C4 C5 H5 . . 117.800000 ?
C6 C5 H5 . . 117.800000 ?
C1 C6 C5 . . 118.1(5) ?
C1 C6 C7 . . 123.7(5) ?
C5 C6 C7 . . 118.2(4) ?
N1 C7 C8 . . 118.3(5) ?
N1 C7 C6 . . 120.3(4) ?
C8 C7 C6 . . 121.5(5) ?
C9 C8 C7 . . 120.7(5) ?
C9 C8 H8 . . 119.600000 ?
C7 C8 H8 . . 119.600000 ?
C8 C9 C10 . . 120.6(5) ?
C8 C9 H9 . . 119.700000 ?
C10 C9 H9 . . 119.700000 ?
C9 C10 C11 . . 117.8(5) ?
C9 C10 H10 . . 121.100000 ?
C11 C10 H10 . . 121.100000 ?
N1 C11 C10 . . 121.6(5) ?
N1 C11 C12 . . 115.8(4) ?
C10 C11 C12 . . 122.6(5) ?
N2 C12 C13 . . 121.4(5) ?
N2 C12 C11 . . 115.3(5) ?
C13 C12 C11 . . 123.3(5) ?
C12 C13 C14 . . 118.3(5) ?
C12 C13 H13 . . 120.800000 ?
C14 C13 H13 . . 120.800000 ?
C15 C14 C13 . . 120.2(5) ?
C15 C14 H14 . . 119.900000 ?
C13 C14 H14 . . 119.900000 ?
C14 C15 C16 . . 119.9(5) ?
C14 C15 H15 . . 120.000000 ?
C16 C15 H15 . . 120.000000 ?
N2 C16 C15 . . 119.4(4) ?
N2 C16 C17 . . 119.6(5) ?
C15 C16 C17 . . 121.0(5) ?
C18 C17 C22 . . 117.6(5) ?
C18 C17 C16 . . 123.2(5) ?
C22 C17 C16 . . 119.1(5) ?
O2 C18 C19 . . 117.6(4) ?
O2 C18 C17 . . 123.1(4) ?
C19 C18 C17 . . 119.3(5) ?
C20 C19 C18 . . 121.3(5) ?
C20 C19 H19 . . 119.300000 ?
C18 C19 H19 . . 119.300000 ?
C19 C20 C21 . . 121.8(5) ?
C19 C20 H20 . . 119.100000 ?
C21 C20 H20 . . 119.100000 ?
C22 C21 C20 . . 116.0(5) ?
C22 C21 C23 . . 123.4(5) ?
C20 C21 C23 . . 120.6(5) ?
C21 C22 C17 . . 123.9(5) ?
C21 C22 H22 . . 118.000000 ?
C17 C22 H22 . . 118.000000 ?
C21 C23 C24 . . 109.9(5) ?
C21 C23 C26 . . 112.1(5) ?
C24 C23 C26 . . 108.6(6) ?
C21 C23 C25 . . 108.6(5) ?
C24 C23 C25 . . 108.9(5) ?
C26 C23 C25 . . 108.6(6) ?
C23 C24 H24A . . 109.500000 ?
C23 C24 H24B . . 109.500000 ?
H24A C24 H24B . . 109.500000 ?
C23 C24 H24C . . 109.500000 ?
H24A C24 H24C . . 109.500000 ?
H24B C24 H24C . . 109.500000 ?
C23 C25 H25A . . 109.500000 ?
C23 C25 H25B . . 109.500000 ?
H25A C25 H25B . . 109.500000 ?
C23 C25 H25C . . 109.500000 ?
H25A C25 H25C . . 109.500000 ?
H25B C25 H25C . . 109.500000 ?
C23 C26 H26A . . 109.500000 ?
C23 C26 H26B . . 109.500000 ?
H26A C26 H26B . . 109.500000 ?
C23 C26 H26C . . 109.500000 ?
H26A C26 H26C . . 109.500000 ?
H26B C26 H26C . . 109.500000 ?
C30 C27 C28 . . 107.8(5) ?
C30 C27 C4 . . 111.5(5) ?
C28 C27 C4 . . 110.6(5) ?
C30 C27 C29 . . 108.9(5) ?
C28 C27 C29 . . 110.0(5) ?
C4 C27 C29 . . 108.1(5) ?
C27 C28 H28A . . 109.500000 ?
C27 C28 H28B . . 109.500000 ?
H28A C28 H28B . . 109.500000 ?
C27 C28 H28C . . 109.500000 ?
H28A C28 H28C . . 109.500000 ?
H28B C28 H28C . . 109.500000 ?
C27 C29 H29A . . 109.500000 ?
C27 C29 H29B . . 109.500000 ?
H29A C29 H29B . . 109.500000 ?
C27 C29 H29C . . 109.500000 ?
H29A C29 H29C . . 109.500000 ?
H29B C29 H29C . . 109.500000 ?
C27 C30 H30A . . 109.500000 ?
C27 C30 H30B . . 109.500000 ?
H30A C30 H30B . . 109.500000 ?
C27 C30 H30C . . 109.500000 ?
H30A C30 H30C . . 109.500000 ?
H30B C30 H30C . . 109.500000 ?
C33 N3 C32 . . 124.3(8) ?
C33 N3 C31 . . 119.2(7) ?
C32 N3 C31 . . 116.5(6) ?
N3 C31 H31A . . 109.500000 ?
N3 C31 H31B . . 109.500000 ?
H31A C31 H31B . . 109.500000 ?
N3 C31 H31C . . 109.500000 ?
H31A C31 H31C . . 109.500000 ?
H31B C31 H31C . . 109.500000 ?
N3 C32 H32A . . 109.500000 ?
N3 C32 H32B . . 109.500000 ?
H32A C32 H32B . . 109.500000 ?
N3 C32 H32C . . 109.500000 ?
H32A C32 H32C . . 109.500000 ?
H32B C32 H32C . . 109.500000 ?
O3 C33 N3 . . 123.6(7) ?
O3 C33 H33 . . 118.200000 ?
N3 C33 H33 . . 118.200000 ?
C36 N4 C35 . . 133.(6) ?
C36 N4 C34 . . 123.(5) ?
C35 N4 C34 . . 104.(5) ?
N4 C34 H34A . . 109.500000 ?
N4 C34 H34B . . 109.500000 ?
H34A C34 H34B . . 109.500000 ?
N4 C34 H34C . . 109.500000 ?
H34A C34 H34C . . 109.500000 ?
H34B C34 H34C . . 109.500000 ?
N4 C35 H35A . . 109.500000 ?
N4 C35 H35B . . 109.500000 ?
H35A C35 H35B . . 109.500000 ?
N4 C35 H35C . . 109.500000 ?
H35A C35 H35C . . 109.500000 ?
H35B C35 H35C . . 109.500000 ?
O4 C36 N4 . . 135.(5) ?
O4 C36 H36 . . 112.400000 ?
N4 C36 H36 . . 112.400000 ?
C39 N5 C37 . . 141.(4) ?
C39 N5 C38 . . 104.(3) ?
C37 N5 C38 . . 111.(3) ?
N5 C37 H37A . . 109.500000 ?
N5 C37 H37B . . 109.500000 ?
H37A C37 H37B . . 109.500000 ?
N5 C37 H37C . . 109.500000 ?
H37A C37 H37C . . 109.500000 ?
H37B C37 H37C . . 109.500000 ?
N5 C38 H38A . . 109.500000 ?
N5 C38 H38B . . 109.500000 ?
H38A C38 H38B . . 109.500000 ?
N5 C38 H38C . . 109.500000 ?
H38A C38 H38C . . 109.500000 ?
H38B C38 H38C . . 109.500000 ?
O5 C39 N5 . . 106.(4) ?
O5 C39 H39 . . 127.000000 ?
N5 C39 H39 . . 127.000000 ?
C36A N4A C35A . . 104.(3) ?
C36A N4A C34A . . 134.(4) ?
C35A N4A C34A . . 119.(4) ?
N4A C34A H34D . . 109.500000 ?
N4A C34A H34E . . 109.500000 ?
H34D C34A H34E . . 109.500000 ?
N4A C34A H34F . . 109.500000 ?
H34D C34A H34F . . 109.500000 ?
H34E C34A H34F . . 109.500000 ?
N4A C35A H35D . . 109.500000 ?
N4A C35A H35E . . 109.500000 ?
H35D C35A H35E . . 109.500000 ?
N4A C35A H35F . . 109.500000 ?
H35D C35A H35F . . 109.500000 ?
H35E C35A H35F . . 109.500000 ?
O4A C36A N4A . . 128.(3) ?
O4A C36A H36A . . 115.900000 ?
N4A C36A H36A . . 115.900000 ?
C39A N5A C37A . . 129.(3) ?
C39A N5A C38A . . 113.(3) ?
C37A N5A C38A . . 112.(2) ?
N5A C37A H37D . . 109.500000 ?
N5A C37A H37E . . 109.500000 ?
H37D C37A H37E . . 109.500000 ?
N5A C37A H37F . . 109.500000 ?
H37D C37A H37F . . 109.500000 ?
H37E C37A H37F . . 109.500000 ?
N5A C38A H38D . . 109.500000 ?
N5A C38A H38E . . 109.500000 ?
H38D C38A H38E . . 109.500000 ?
N5A C38A H38F . . 109.500000 ?
H38D C38A H38F . . 109.500000 ?
H38E C38A H38F . . 109.500000 ?
O5A C39A N5A . . 121.(3) ?
O5A C39A H39A . . 119.600000 ?
N5A C39A H39A . . 119.600000 ?
C34B N4B C35B . . 121.8(16) ?
C34B N4B C36B . . 120.8(16) ?
C35B N4B C36B . . 117.4(15) ?
O4B C34B N4B . . 123.(3) ?
O4B C34B H34G . . 118.400000 ?
N4B C34B H34G . . 118.400000 ?
N4B C35B H35G . . 109.500000 ?
N4B C35B H35H . . 109.500000 ?
H35G C35B H35H . . 109.500000 ?
N4B C35B H35I . . 109.500000 ?
H35G C35B H35I . . 109.500000 ?
H35H C35B H35I . . 109.500000 ?
N4B C36B H36B . . 109.500000 ?
N4B C36B H36C . . 109.500000 ?
H36B C36B H36C . . 109.500000 ?
N4B C36B H36D . . 109.500000 ?
H36B C36B H36D . . 109.500000 ?
H36C C36B H36D . . 109.500000 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 Cr1 O1 C1 . . . . 173.9(4) ?
N1 Cr1 O1 C1 . . . . -18.8(4) ?
O2 Cr1 O1 C1 2_766 . . . -106.2(4) ?
Cl1 Cr1 O1 C1 . . . . 74.3(4) ?
Cr1 O1 C1 C6 . . . . 19.8(7) ?
Cr1 O1 C1 C2 . . . . -161.7(4) ?
O1 C1 C2 C3 . . . . 179.8(5) ?
C6 C1 C2 C3 . . . . -1.6(8) ?
C1 C2 C3 C4 . . . . 0.4(9) ?
C2 C3 C4 C5 . . . . 0.2(8) ?
C2 C3 C4 C27 . . . . 178.2(5) ?
C3 C4 C5 C6 . . . . 0.5(8) ?
C27 C4 C5 C6 . . . . -177.5(5) ?
O1 C1 C6 C5 . . . . -179.4(5) ?
C2 C1 C6 C5 . . . . 2.2(7) ?
O1 C1 C6 C7 . . . . 1.4(8) ?
C2 C1 C6 C7 . . . . -177.1(5) ?
C4 C5 C6 C1 . . . . -1.7(8) ?
C4 C5 C6 C7 . . . . 177.5(5) ?
C11 N1 C7 C8 . . . . 0.0(7) ?
Cr1 N1 C7 C8 . . . . -165.8(4) ?
C11 N1 C7 C6 . . . . 180.0(4) ?
Cr1 N1 C7 C6 . . . . 14.2(6) ?
C1 C6 C7 N1 . . . . -18.8(8) ?
C5 C6 C7 N1 . . . . 162.0(5) ?
C1 C6 C7 C8 . . . . 161.1(5) ?
C5 C6 C7 C8 . . . . -18.1(7) ?
N1 C7 C8 C9 . . . . -0.8(8) ?
C6 C7 C8 C9 . . . . 179.2(5) ?
C7 C8 C9 C10 . . . . 0.7(8) ?
C8 C9 C10 C11 . . . . 0.2(8) ?
C7 N1 C11 C10 . . . . 0.9(7) ?
Cr1 N1 C11 C10 . . . . 168.5(4) ?
C7 N1 C11 C12 . . . . -179.9(4) ?
Cr1 N1 C11 C12 . . . . -12.3(5) ?
C9 C10 C11 N1 . . . . -1.0(8) ?
C9 C10 C11 C12 . . . . 179.8(5) ?
C16 N2 C12 C13 . . . . 0.7(8) ?
Cr1 N2 C12 C13 . . . . -173.7(4) ?
C16 N2 C12 C11 . . . . -177.4(4) ?
Cr1 N2 C12 C11 . . . . 8.3(6) ?
N1 C11 C12 N2 . . . . 2.7(7) ?
C10 C11 C12 N2 . . . . -178.1(5) ?
N1 C11 C12 C13 . . . . -175.3(5) ?
C10 C11 C12 C13 . . . . 3.9(8) ?
N2 C12 C13 C14 . . . . 2.1(9) ?
C11 C12 C13 C14 . . . . 180.0(5) ?
C12 C13 C14 C15 . . . . -2.9(10) ?
C13 C14 C15 C16 . . . . 1.0(10) ?
C12 N2 C16 C15 . . . . -2.6(7) ?
Cr1 N2 C16 C15 . . . . 170.9(4) ?
C12 N2 C16 C17 . . . . 175.6(5) ?
Cr1 N2 C16 C17 . . . . -10.9(7) ?
C14 C15 C16 N2 . . . . 1.8(8) ?
C14 C15 C16 C17 . . . . -176.4(6) ?
N2 C16 C17 C18 . . . . 26.9(8) ?
C15 C16 C17 C18 . . . . -154.9(5) ?
N2 C16 C17 C22 . . . . -155.9(5) ?
C15 C16 C17 C22 . . . . 22.2(8) ?
Cr1 O2 C18 C19 . . . . 139.3(4) ?
Cr1 O2 C18 C19 2_766 . . . -97.6(4) ?
Cr1 O2 C18 C17 . . . . -41.4(6) ?
Cr1 O2 C18 C17 2_766 . . . 81.8(5) ?
C22 C17 C18 O2 . . . . -176.6(4) ?
C16 C17 C18 O2 . . . . 0.6(8) ?
C22 C17 C18 C19 . . . . 2.8(7) ?
C16 C17 C18 C19 . . . . 179.9(5) ?
O2 C18 C19 C20 . . . . 176.2(4) ?
C17 C18 C19 C20 . . . . -3.1(7) ?
C18 C19 C20 C21 . . . . 1.2(8) ?
C19 C20 C21 C22 . . . . 1.1(8) ?
C19 C20 C21 C23 . . . . -177.5(5) ?
C20 C21 C22 C17 . . . . -1.4(8) ?
C23 C21 C22 C17 . . . . 177.2(5) ?
C18 C17 C22 C21 . . . . -0.5(8) ?
C16 C17 C22 C21 . . . . -177.8(5) ?
C22 C21 C23 C24 . . . . 121.9(6) ?
C20 C21 C23 C24 . . . . -59.6(7) ?
C22 C21 C23 C26 . . . . 1.0(8) ?
C20 C21 C23 C26 . . . . 179.5(5) ?
C22 C21 C23 C25 . . . . -119.0(7) ?
C20 C21 C23 C25 . . . . 59.5(7) ?
C5 C4 C27 C30 . . . . -6.0(8) ?
C3 C4 C27 C30 . . . . 176.0(5) ?
C5 C4 C27 C28 . . . . -125.9(6) ?
C3 C4 C27 C28 . . . . 56.1(7) ?
C5 C4 C27 C29 . . . . 113.6(6) ?
C3 C4 C27 C29 . . . . -64.3(7) ?
C32 N3 C33 O3 . . . . -0.3(13) ?
C31 N3 C33 O3 . . . . -177.8(8) ?
C35 N4 C36 O4 . . . . 168.(5) ?
C34 N4 C36 O4 . . . . -24.(10) ?
C37 N5 C39 O5 . . . . 112.(4) ?
C38 N5 C39 O5 . . . . -94.(5) ?
C35A N4A C36A O4A . . . . -169.(3) ?
C34A N4A C36A O4A . . . . -9.(8) ?
C37A N5A C39A O5A . . . . -152.(4) ?
C38A N5A C39A O5A . . . . 58.(5) ?
C35B N4B C34B O4B . . . . 1.(4) ?
C36B N4B C34B O4B . . . . -179.(4) ?




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: N,N-dimethylformamide'
####################################################################### 
# 
# 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_CrptbudhbpyCl_2_8DMF
_database_code_depnum_ccdc_archive 'CCDC 2330315'
loop_
_audit_author_name
_audit_author_address
'Diane A. Dickie'
;University of Virginia
United States of America
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-08-16 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H116 Cl2 Cr2 N12 O12'
_chemical_formula_iupac          ?
_chemical_formula_weight         1660.78

_chemical_melting_point          ?

_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                   10.2564(11)
_cell_length_b                   12.7752(13)
_cell_length_c                   18.0002(17)
_cell_angle_alpha                76.384(3)
_cell_angle_beta                 77.776(3)
_cell_angle_gamma                68.844(3)
_cell_volume                     2116.7(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.2730
_cell_measurement_theta_max      25.6249
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.107
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             882

_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'HELIOS double bounce multilayer mirror'

_diffrn_measurement_device       'Kappa four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            41199
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             8045
_reflns_number_gt                5671
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0844
_refine_ls_wR_factor_gt          0.2254
_refine_ls_wR_factor_ref         0.2563
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_number_reflns         8045
_refine_ls_number_parameters     555
_refine_ls_number_restraints     5
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1311P)²+4.0720P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.885
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v8.5.0.27'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr Cr1 0.93584(7) 0.40840(6) 0.55018(4) 0.0351(2) Uani d . . . 1.000000 . .
Cl Cl1 0.90139(11) 0.24417(9) 0.53879(7) 0.0412(3) Uani d . . . 1.000000 . .
O O1 1.0393(3) 0.4390(2) 0.44727(16) 0.0343(7) Uani d . . . 1.000000 . .
O O2 1.0969(3) 0.3275(3) 0.59906(17) 0.0368(7) Uani d . . . 1.000000 . .
N N1 0.7538(4) 0.5001(3) 0.5053(2) 0.0341(8) Uani d . . . 1.000000 . .
N N2 0.8082(4) 0.4246(3) 0.6512(2) 0.0379(9) Uani d . . . 1.000000 . .
C C1 0.9957(4) 0.4278(4) 0.3845(3) 0.0357(10) Uani d . . . 1.000000 . .
C C2 1.0975(5) 0.3739(4) 0.3287(3) 0.0435(11) Uani d . . . 1.000000 . .
H H2 1.192773 0.339819 0.338326 0.052000 Uiso calc U . R 1.000000 . .
C C3 1.0639(5) 0.3688(4) 0.2603(3) 0.0474(12) Uani d . . . 1.000000 . .
H H3 1.135789 0.330801 0.223563 0.057000 Uiso calc U . R 1.000000 . .
C C4 0.9256(5) 0.4186(4) 0.2438(3) 0.0465(12) Uani d . . . 1.000000 . .
C C5 0.8227(5) 0.4660(4) 0.3022(3) 0.0404(11) Uani d . . . 1.000000 . .
H H5 0.726813 0.495254 0.293620 0.049000 Uiso calc U . R 1.000000 . .
C C6 0.8538(5) 0.4724(4) 0.3721(3) 0.0388(10) Uani d . . . 1.000000 . .
C C7 0.7368(4) 0.5264(4) 0.4311(3) 0.0343(10) Uani d . . . 1.000000 . .
C C8 0.6079(4) 0.6040(4) 0.4084(3) 0.0367(10) Uani d . . . 1.000000 . .
H H8 0.596075 0.625789 0.355393 0.044000 Uiso calc U . R 1.000000 . .
C C9 0.4988(4) 0.6480(4) 0.4644(3) 0.0379(10) Uani d . . . 1.000000 . .
H H9 0.411220 0.699803 0.449733 0.045000 Uiso calc U . R 1.000000 . .
C C10 0.5166(4) 0.6173(4) 0.5406(3) 0.0397(11) Uani d . . . 1.000000 . .
H H10 0.441361 0.646277 0.579168 0.048000 Uiso calc U . R 1.000000 . .
C C11 0.6467(4) 0.5430(4) 0.5608(3) 0.0361(10) Uani d . . . 1.000000 . .
C C12 0.6759(5) 0.5006(4) 0.6409(3) 0.0419(11) Uani d . . . 1.000000 . .
C C13 0.5776(5) 0.5347(5) 0.7035(3) 0.0511(13) Uani d . . . 1.000000 . .
H H13 0.486435 0.587663 0.696339 0.061000 Uiso calc U . R 1.000000 . .
C C14 0.6147(5) 0.4901(5) 0.7768(3) 0.0590(15) Uani d . . . 1.000000 . .
H H14 0.547095 0.510961 0.820365 0.071000 Uiso calc U . R 1.000000 . .
C C15 0.7472(5) 0.4163(5) 0.7875(3) 0.0518(13) Uani d . . . 1.000000 . .
H H15 0.772617 0.388188 0.837964 0.062000 Uiso calc U . R 1.000000 . .
C C16 0.8462(5) 0.3824(4) 0.7224(3) 0.0416(11) Uani d . . . 1.000000 . .
C C17 0.9898(5) 0.3018(4) 0.7338(3) 0.0422(11) Uani d . . . 1.000000 . .
C C18 1.1037(5) 0.2815(4) 0.6718(3) 0.0378(10) Uani d . . . 1.000000 . .
C C19 1.2362(5) 0.2061(4) 0.6911(3) 0.0400(11) Uani d . . . 1.000000 . .
H H19 1.313264 0.189536 0.650874 0.048000 Uiso calc U . R 1.000000 . .
C C20 1.2578(5) 0.1561(4) 0.7651(3) 0.0469(12) Uani d . . . 1.000000 . .
H H20 1.349354 0.106367 0.774788 0.056000 Uiso calc U . R 1.000000 . .
C C21 1.1491(5) 0.1759(4) 0.8274(3) 0.0473(12) Uani d . . . 1.000000 . .
C C22 1.0183(5) 0.2471(4) 0.8092(3) 0.0446(11) Uani d . . . 1.000000 . .
H H22 0.942142 0.260279 0.850227 0.054000 Uiso calc U . R 1.000000 . .
C C23 1.1786(6) 0.1189(5) 0.9098(3) 0.0559(14) Uani d . . . 1.000000 . .
C C24 1.0457(7) 0.1511(6) 0.9695(3) 0.0707(18) Uani d . . . 1.000000 . .
H H24A 0.970835 0.131141 0.956147 0.106000 Uiso calc U . R 1.000000 . .
H H24B 1.013884 0.233239 0.969451 0.106000 Uiso calc U . R 1.000000 . .
H H24C 1.067738 0.109399 1.020873 0.106000 Uiso calc U . R 1.000000 . .
C C25 1.2938(7) 0.1502(7) 0.9294(4) 0.0744(19) Uani d . . . 1.000000 . .
H H25A 1.310065 0.114859 0.982635 0.112000 Uiso calc U . R 1.000000 . .
H H25B 1.265486 0.233245 0.924104 0.112000 Uiso calc U . R 1.000000 . .
H H25C 1.380845 0.122911 0.894160 0.112000 Uiso calc U . R 1.000000 . .
C C26 1.2276(8) -0.0115(5) 0.9143(4) 0.0734(19) Uani d . . . 1.000000 . .
H H26A 1.318846 -0.036147 0.881751 0.110000 Uiso calc U . R 1.000000 . .
H H26B 1.157695 -0.031795 0.896180 0.110000 Uiso calc U . R 1.000000 . .
H H26C 1.237348 -0.049417 0.967886 0.110000 Uiso calc U . R 1.000000 . .
C C27 0.8948(6) 0.4255(5) 0.1631(3) 0.0594(15) Uani d . . . 1.000000 . .
C C28 0.7384(6) 0.4698(6) 0.1575(3) 0.0665(18) Uani d . . . 1.000000 . .
H H28A 0.693480 0.416323 0.191138 0.100000 Uiso calc U . R 1.000000 . .
H H28B 0.724570 0.477443 0.104038 0.100000 Uiso calc U . R 1.000000 . .
H H28C 0.695960 0.544392 0.173763 0.100000 Uiso calc U . R 1.000000 . .
C C29 0.9608(8) 0.5150(7) 0.1069(4) 0.086(2) Uani d . . . 1.000000 . .
H H29A 0.918817 0.588768 0.124233 0.129000 Uiso calc U . R 1.000000 . .
H H29B 0.941438 0.523510 0.054363 0.129000 Uiso calc U . R 1.000000 . .
H H29C 1.063140 0.487947 0.107253 0.129000 Uiso calc U . R 1.000000 . .
C C30 0.9625(8) 0.3114(8) 0.1369(5) 0.101(3) Uani d . . . 1.000000 . .
H H30A 1.061453 0.279906 0.145728 0.151000 Uiso calc U . R 1.000000 . .
H H30B 0.957805 0.321228 0.081773 0.151000 Uiso calc U . R 1.000000 . .
H H30C 0.912164 0.259022 0.166251 0.151000 Uiso calc U . R 1.000000 . .
O O3 0.6886(7) -0.0847(5) 0.8518(4) 0.1069(19) Uani d . . . 1.000000 . .
N N3 0.6737(5) 0.0969(4) 0.8004(3) 0.0586(12) Uani d . . . 1.000000 . .
C C31 0.6424(9) 0.1914(6) 0.7368(4) 0.082(2) Uani d . . . 1.000000 . .
H H31A 0.598434 0.173004 0.700448 0.124000 Uiso calc U . R 1.000000 . .
H H31B 0.729993 0.205274 0.710386 0.124000 Uiso calc U . R 1.000000 . .
H H31C 0.577429 0.259772 0.756632 0.124000 Uiso calc U . R 1.000000 . .
C C32 0.7255(11) 0.1141(8) 0.8629(4) 0.100(3) Uani d . . . 1.000000 . .
H H32A 0.811622 0.134328 0.843186 0.150000 Uiso calc U . R 1.000000 . .
H H32B 0.746765 0.043885 0.901224 0.150000 Uiso calc U . R 1.000000 . .
H H32C 0.653735 0.175962 0.886946 0.150000 Uiso calc U . R 1.000000 . .
C C33 0.6593(7) -0.0022(6) 0.8009(4) 0.0715(18) Uani d . . . 1.000000 . .
H H33 0.623537 -0.009245 0.758418 0.086000 Uiso calc U . R 1.000000 . .
O O5 0.3013(4) 0.7717(4) 0.6765(3) 0.0803(14) Uani d . . . 1.000000 . .
N N5 0.0804(5) 0.8981(4) 0.6642(3) 0.0618(13) Uani d . . . 1.000000 . .
C C37 0.0820(7) 0.9691(6) 0.7162(5) 0.088(2) Uani d . . . 1.000000 . .
H H37A 0.067783 1.047302 0.688436 0.132000 Uiso calc U . R 1.000000 . .
H H37B 0.173158 0.939017 0.735679 0.132000 Uiso calc U . R 1.000000 . .
H H37C 0.006090 0.968748 0.759687 0.132000 Uiso calc U . R 1.000000 . .
C C38 -0.0508(6) 0.9256(5) 0.6340(4) 0.0643(16) Uani d . . . 1.000000 . .
H H38A -0.078854 1.005058 0.607381 0.096000 Uiso calc U . R 1.000000 . .
H H38B -0.124755 0.915129 0.676571 0.096000 Uiso calc U . R 1.000000 . .
H H38C -0.037315 0.875223 0.597500 0.096000 Uiso calc U . R 1.000000 . .
C C39 0.1898(6) 0.8048(5) 0.6510(4) 0.0624(16) Uani d . . . 1.000000 . .
H H39 0.179303 0.760203 0.618690 0.075000 Uiso calc U . R 1.000000 . .
O O6 0.3244(6) 0.6533(5) 1.0275(3) 0.1027(18) Uani d . . . 1.000000 . .
N N6 0.4747(6) 0.6997(6) 0.9208(4) 0.0826(17) Uani d . . . 1.000000 . .
C C40 0.5955(11) 0.6613(9) 0.9586(5) 0.117(3) Uani d . . . 1.000000 . .
H H40A 0.665007 0.594639 0.938624 0.176000 Uiso calc U . R 1.000000 . .
H H40B 0.568465 0.640375 1.014251 0.176000 Uiso calc U . R 1.000000 . .
H H40C 0.636818 0.722259 0.949228 0.176000 Uiso calc U . R 1.000000 . .
C C41 0.4916(9) 0.7508(7) 0.8371(5) 0.099(3) Uani d . . . 1.000000 . .
H H41A 0.518065 0.819144 0.830843 0.148000 Uiso calc U . R 1.000000 . .
H H41B 0.402269 0.771479 0.817048 0.148000 Uiso calc U . R 1.000000 . .
H H41C 0.565573 0.695277 0.808594 0.148000 Uiso calc U . R 1.000000 . .
C C42 0.3518(8) 0.6966(6) 0.9586(5) 0.0784(19) Uani d . . . 1.000000 . .
H H42 0.274031 0.731388 0.930323 0.094000 Uiso calc U . R 1.000000 . .
O O4 0.572(14) 1.066(6) 0.617(4) 0.117(6) Uani d . P D 0.646(13) A 1
N N4 0.646(2) 0.9305(11) 0.5439(8) 0.055(3) Uani d . P . 0.646(13) A 1
C C34 0.7290(10) 0.9832(9) 0.4851(7) 0.078(4) Uani d . P . 0.646(13) A 1
H H34A 0.686599 1.007094 0.437373 0.118000 Uiso calc U P R 0.646(13) A 1
H H34B 0.824509 0.929004 0.476377 0.118000 Uiso calc U P R 0.646(13) A 1
H H34C 0.733592 1.050007 0.500927 0.118000 Uiso calc U P R 0.646(13) A 1
C C35 0.6462(15) 0.8260(12) 0.5339(8) 0.066(3) Uani d . P . 0.646(13) A 1
H H35A 0.743847 0.775461 0.524859 0.099000 Uiso calc U P R 0.646(13) A 1
H H35B 0.598729 0.836969 0.489437 0.099000 Uiso calc U P R 0.646(13) A 1
H H35C 0.596332 0.791745 0.580361 0.099000 Uiso calc U P R 0.646(13) A 1
C C36 0.5804(11) 0.9722(10) 0.6100(8) 0.073(4) Uani d . P D 0.646(13) A 1
H H36 0.540286 0.926610 0.651399 0.088000 Uiso calc U P R 0.646(13) A 1
O O4A 0.58(3) 1.074(10) 0.612(7) 0.117(6) Uani d . P D 0.354(13) A 2
N N4A 0.645(4) 0.914(2) 0.5659(14) 0.055(3) Uani d . P D 0.354(13) A 2
C C34A 0.549(2) 0.882(2) 0.6313(12) 0.086(7) Uani d . P D 0.354(13) A 2
H H34D 0.510923 0.941325 0.663493 0.129000 Uiso calc U P R 0.354(13) A 2
H H34E 0.598890 0.809632 0.661945 0.129000 Uiso calc U P R 0.354(13) A 2
H H34F 0.470649 0.873187 0.612641 0.129000 Uiso calc U P R 0.354(13) A 2
C C35A 0.707(2) 0.842(2) 0.5078(14) 0.063(6) Uani d . P D 0.354(13) A 2
H H35D 0.800909 0.791059 0.518475 0.094000 Uiso calc U P R 0.354(13) A 2
H H35E 0.714463 0.889879 0.456807 0.094000 Uiso calc U P R 0.354(13) A 2
H H35F 0.646611 0.797172 0.508851 0.094000 Uiso calc U P R 0.354(13) A 2
C C36A 0.6385(17) 1.0215(13) 0.5600(12) 0.053(5) Uani d . P D 0.354(13) A 2
H H36A 0.677994 1.058042 0.512981 0.064000 Uiso calc U P R 0.354(13) A 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 O2 . 1.878(3) ?
Cr1 O1 . 1.959(3) ?
Cr1 N2 . 2.009(4) ?
Cr1 N1 . 2.031(4) ?
Cr1 O1 2_766 2.067(3) ?
Cr1 Cl1 . 2.3102(14) ?
O1 C1 . 1.353(5) ?
O2 C18 . 1.308(5) ?
N1 C7 . 1.333(6) ?
N1 C11 . 1.365(5) ?
N2 C16 . 1.348(6) ?
N2 C12 . 1.375(5) ?
C1 C2 . 1.391(6) ?
C1 C6 . 1.405(6) ?
C2 C3 . 1.369(7) ?
C2 H2 . 0.950000 ?
C3 C4 . 1.394(7) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.397(6) ?
C4 C27 . 1.527(7) ?
C5 C6 . 1.389(7) ?
C5 H5 . 0.950000 ?
C6 C7 . 1.500(6) ?
C7 C8 . 1.410(6) ?
C8 C9 . 1.385(6) ?
C8 H8 . 0.950000 ?
C9 C10 . 1.367(7) ?
C9 H9 . 0.950000 ?
C10 C11 . 1.394(6) ?
C10 H10 . 0.950000 ?
C11 C12 . 1.470(7) ?
C12 C13 . 1.381(6) ?
C13 C14 . 1.382(8) ?
C13 H13 . 0.950000 ?
C14 C15 . 1.369(7) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.417(6) ?
C15 H15 . 0.950000 ?
C16 C17 . 1.486(6) ?
C17 C22 . 1.411(7) ?
C17 C18 . 1.430(6) ?
C18 C19 . 1.412(6) ?
C19 C20 . 1.361(7) ?
C19 H19 . 0.950000 ?
C20 C21 . 1.402(7) ?
C20 H20 . 0.950000 ?
C21 C22 . 1.379(7) ?
C21 C23 . 1.530(7) ?
C22 H22 . 0.950000 ?
C23 C25 . 1.505(9) ?
C23 C24 . 1.538(8) ?
C23 C26 . 1.545(9) ?
C24 H24A . 0.980000 ?
C24 H24B . 0.980000 ?
C24 H24C . 0.980000 ?
C25 H25A . 0.980000 ?
C25 H25B . 0.980000 ?
C25 H25C . 0.980000 ?
C26 H26A . 0.980000 ?
C26 H26B . 0.980000 ?
C26 H26C . 0.980000 ?
C27 C30 . 1.512(9) ?
C27 C28 . 1.513(7) ?
C27 C29 . 1.586(10) ?
C28 H28A . 0.980000 ?
C28 H28B . 0.980000 ?
C28 H28C . 0.980000 ?
C29 H29A . 0.980000 ?
C29 H29B . 0.980000 ?
C29 H29C . 0.980000 ?
C30 H30A . 0.980000 ?
C30 H30B . 0.980000 ?
C30 H30C . 0.980000 ?
O3 C33 . 1.214(8) ?
N3 C33 . 1.324(9) ?
N3 C32 . 1.432(8) ?
N3 C31 . 1.447(8) ?
C31 H31A . 0.980000 ?
C31 H31B . 0.980000 ?
C31 H31C . 0.980000 ?
C32 H32A . 0.980000 ?
C32 H32B . 0.980000 ?
C32 H32C . 0.980000 ?
C33 H33 . 0.950000 ?
O5 C39 . 1.216(7) ?
N5 C39 . 1.338(6) ?
N5 C38 . 1.452(7) ?
N5 C37 . 1.455(8) ?
C37 H37A . 0.980000 ?
C37 H37B . 0.980000 ?
C37 H37C . 0.980000 ?
C38 H38A . 0.980000 ?
C38 H38B . 0.980000 ?
C38 H38C . 0.980000 ?
C39 H39 . 0.950000 ?
O6 C42 . 1.250(9) ?
N6 C42 . 1.309(9) ?
N6 C40 . 1.414(10) ?
N6 C41 . 1.495(10) ?
C40 H40A . 0.980000 ?
C40 H40B . 0.980000 ?
C40 H40C . 0.980000 ?
C41 H41A . 0.980000 ?
C41 H41B . 0.980000 ?
C41 H41C . 0.980000 ?
C42 H42 . 0.950000 ?
O4 C36 . 1.21(2) ?
N4 C36 . 1.361(18) ?
N4 C35 . 1.387(17) ?
N4 C34 . 1.414(19) ?
C34 H34A . 0.980000 ?
C34 H34B . 0.980000 ?
C34 H34C . 0.980000 ?
C35 H35A . 0.980000 ?
C35 H35B . 0.980000 ?
C35 H35C . 0.980000 ?
C36 H36 . 0.950000 ?
O4A C36A . 1.20(2) ?
N4A C36A . 1.327(18) ?
N4A C35A . 1.445(18) ?
N4A C34A . 1.454(19) ?
C34A H34D . 0.980000 ?
C34A H34E . 0.980000 ?
C34A H34F . 0.980000 ?
C35A H35D . 0.980000 ?
C35A H35E . 0.980000 ?
C35A H35F . 0.980000 ?
C36A H36A . 0.950000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Cr1 O1 . . 95.65(12) ?
O2 Cr1 N2 . . 92.60(14) ?
O1 Cr1 N2 . . 164.02(14) ?
O2 Cr1 N1 . . 175.45(14) ?
O1 Cr1 N1 . . 88.23(13) ?
N2 Cr1 N1 . . 83.08(15) ?
O2 Cr1 O1 . 2_766 90.43(12) ?
O1 Cr1 O1 . 2_766 78.68(12) ?
N2 Cr1 O1 . 2_766 87.60(14) ?
N1 Cr1 O1 . 2_766 87.99(13) ?
O2 Cr1 Cl1 . . 93.14(10) ?
O1 Cr1 Cl1 . . 98.65(10) ?
N2 Cr1 Cl1 . . 94.53(12) ?
N1 Cr1 Cl1 . . 88.62(11) ?
O1 Cr1 Cl1 2_766 . 175.75(9) ?
C1 O1 Cr1 . . 120.0(3) ?
C1 O1 Cr1 . 2_766 119.0(3) ?
Cr1 O1 Cr1 . 2_766 101.32(12) ?
C18 O2 Cr1 . . 128.5(3) ?
C7 N1 C11 . . 121.3(4) ?
C7 N1 Cr1 . . 126.9(3) ?
C11 N1 Cr1 . . 111.6(3) ?
C16 N2 C12 . . 121.0(4) ?
C16 N2 Cr1 . . 126.7(3) ?
C12 N2 Cr1 . . 111.6(3) ?
O1 C1 C2 . . 118.1(4) ?
O1 C1 C6 . . 122.8(4) ?
C2 C1 C6 . . 119.1(4) ?
C3 C2 C1 . . 121.6(4) ?
C3 C2 H2 . . 119.200000 ?
C1 C2 H2 . . 119.200000 ?
C2 C3 C4 . . 120.8(4) ?
C2 C3 H3 . . 119.600000 ?
C4 C3 H3 . . 119.600000 ?
C3 C4 C5 . . 117.0(4) ?
C3 C4 C27 . . 119.5(4) ?
C5 C4 C27 . . 123.3(4) ?
C6 C5 C4 . . 123.2(4) ?
C6 C5 H5 . . 118.400000 ?
C4 C5 H5 . . 118.400000 ?
C5 C6 C1 . . 118.0(4) ?
C5 C6 C7 . . 119.6(4) ?
C1 C6 C7 . . 122.4(4) ?
N1 C7 C8 . . 119.7(4) ?
N1 C7 C6 . . 120.0(4) ?
C8 C7 C6 . . 120.3(4) ?
C9 C8 C7 . . 119.2(4) ?
C9 C8 H8 . . 120.400000 ?
C7 C8 H8 . . 120.400000 ?
C10 C9 C8 . . 120.3(4) ?
C10 C9 H9 . . 119.900000 ?
C8 C9 H9 . . 119.900000 ?
C9 C10 C11 . . 119.0(4) ?
C9 C10 H10 . . 120.500000 ?
C11 C10 H10 . . 120.500000 ?
N1 C11 C10 . . 120.4(4) ?
N1 C11 C12 . . 115.8(4) ?
C10 C11 C12 . . 123.7(4) ?
N2 C12 C13 . . 120.7(4) ?
N2 C12 C11 . . 116.5(4) ?
C13 C12 C11 . . 122.8(4) ?
C12 C13 C14 . . 118.6(4) ?
C12 C13 H13 . . 120.700000 ?
C14 C13 H13 . . 120.700000 ?
C15 C14 C13 . . 121.0(5) ?
C15 C14 H14 . . 119.500000 ?
C13 C14 H14 . . 119.500000 ?
C14 C15 C16 . . 119.3(5) ?
C14 C15 H15 . . 120.400000 ?
C16 C15 H15 . . 120.400000 ?
N2 C16 C15 . . 119.3(4) ?
N2 C16 C17 . . 121.3(4) ?
C15 C16 C17 . . 119.5(4) ?
C22 C17 C18 . . 118.0(4) ?
C22 C17 C16 . . 119.2(4) ?
C18 C17 C16 . . 122.7(4) ?
O2 C18 C19 . . 117.1(4) ?
O2 C18 C17 . . 126.0(4) ?
C19 C18 C17 . . 116.9(4) ?
C20 C19 C18 . . 122.6(4) ?
C20 C19 H19 . . 118.700000 ?
C18 C19 H19 . . 118.700000 ?
C19 C20 C21 . . 122.0(4) ?
C19 C20 H20 . . 119.000000 ?
C21 C20 H20 . . 119.000000 ?
C22 C21 C20 . . 116.1(5) ?
C22 C21 C23 . . 123.7(4) ?
C20 C21 C23 . . 120.3(4) ?
C21 C22 C17 . . 124.4(4) ?
C21 C22 H22 . . 117.800000 ?
C17 C22 H22 . . 117.800000 ?
C25 C23 C21 . . 110.2(5) ?
C25 C23 C24 . . 109.9(5) ?
C21 C23 C24 . . 112.1(4) ?
C25 C23 C26 . . 108.9(5) ?
C21 C23 C26 . . 108.2(5) ?
C24 C23 C26 . . 107.4(5) ?
C23 C24 H24A . . 109.500000 ?
C23 C24 H24B . . 109.500000 ?
H24A C24 H24B . . 109.500000 ?
C23 C24 H24C . . 109.500000 ?
H24A C24 H24C . . 109.500000 ?
H24B C24 H24C . . 109.500000 ?
C23 C25 H25A . . 109.500000 ?
C23 C25 H25B . . 109.500000 ?
H25A C25 H25B . . 109.500000 ?
C23 C25 H25C . . 109.500000 ?
H25A C25 H25C . . 109.500000 ?
H25B C25 H25C . . 109.500000 ?
C23 C26 H26A . . 109.500000 ?
C23 C26 H26B . . 109.500000 ?
H26A C26 H26B . . 109.500000 ?
C23 C26 H26C . . 109.500000 ?
H26A C26 H26C . . 109.500000 ?
H26B C26 H26C . . 109.500000 ?
C30 C27 C28 . . 110.2(5) ?
C30 C27 C4 . . 111.1(5) ?
C28 C27 C4 . . 112.7(4) ?
C30 C27 C29 . . 109.1(6) ?
C28 C27 C29 . . 106.8(5) ?
C4 C27 C29 . . 106.7(5) ?
C27 C28 H28A . . 109.500000 ?
C27 C28 H28B . . 109.500000 ?
H28A C28 H28B . . 109.500000 ?
C27 C28 H28C . . 109.500000 ?
H28A C28 H28C . . 109.500000 ?
H28B C28 H28C . . 109.500000 ?
C27 C29 H29A . . 109.500000 ?
C27 C29 H29B . . 109.500000 ?
H29A C29 H29B . . 109.500000 ?
C27 C29 H29C . . 109.500000 ?
H29A C29 H29C . . 109.500000 ?
H29B C29 H29C . . 109.500000 ?
C27 C30 H30A . . 109.500000 ?
C27 C30 H30B . . 109.500000 ?
H30A C30 H30B . . 109.500000 ?
C27 C30 H30C . . 109.500000 ?
H30A C30 H30C . . 109.500000 ?
H30B C30 H30C . . 109.500000 ?
C33 N3 C32 . . 120.8(6) ?
C33 N3 C31 . . 122.5(6) ?
C32 N3 C31 . . 116.7(6) ?
N3 C31 H31A . . 109.500000 ?
N3 C31 H31B . . 109.500000 ?
H31A C31 H31B . . 109.500000 ?
N3 C31 H31C . . 109.500000 ?
H31A C31 H31C . . 109.500000 ?
H31B C31 H31C . . 109.500000 ?
N3 C32 H32A . . 109.500000 ?
N3 C32 H32B . . 109.500000 ?
H32A C32 H32B . . 109.500000 ?
N3 C32 H32C . . 109.500000 ?
H32A C32 H32C . . 109.500000 ?
H32B C32 H32C . . 109.500000 ?
O3 C33 N3 . . 124.6(7) ?
O3 C33 H33 . . 117.700000 ?
N3 C33 H33 . . 117.700000 ?
C39 N5 C38 . . 121.2(5) ?
C39 N5 C37 . . 121.4(5) ?
C38 N5 C37 . . 117.0(4) ?
N5 C37 H37A . . 109.500000 ?
N5 C37 H37B . . 109.500000 ?
H37A C37 H37B . . 109.500000 ?
N5 C37 H37C . . 109.500000 ?
H37A C37 H37C . . 109.500000 ?
H37B C37 H37C . . 109.500000 ?
N5 C38 H38A . . 109.500000 ?
N5 C38 H38B . . 109.500000 ?
H38A C38 H38B . . 109.500000 ?
N5 C38 H38C . . 109.500000 ?
H38A C38 H38C . . 109.500000 ?
H38B C38 H38C . . 109.500000 ?
O5 C39 N5 . . 126.3(6) ?
O5 C39 H39 . . 116.900000 ?
N5 C39 H39 . . 116.900000 ?
C42 N6 C40 . . 121.3(8) ?
C42 N6 C41 . . 121.5(7) ?
C40 N6 C41 . . 117.0(7) ?
N6 C40 H40A . . 109.500000 ?
N6 C40 H40B . . 109.500000 ?
H40A C40 H40B . . 109.500000 ?
N6 C40 H40C . . 109.500000 ?
H40A C40 H40C . . 109.500000 ?
H40B C40 H40C . . 109.500000 ?
N6 C41 H41A . . 109.500000 ?
N6 C41 H41B . . 109.500000 ?
H41A C41 H41B . . 109.500000 ?
N6 C41 H41C . . 109.500000 ?
H41A C41 H41C . . 109.500000 ?
H41B C41 H41C . . 109.500000 ?
O6 C42 N6 . . 127.8(8) ?
O6 C42 H42 . . 116.100000 ?
N6 C42 H42 . . 116.100000 ?
C36 N4 C35 . . 121.1(15) ?
C36 N4 C34 . . 123.1(13) ?
C35 N4 C34 . . 115.5(12) ?
N4 C34 H34A . . 109.500000 ?
N4 C34 H34B . . 109.500000 ?
H34A C34 H34B . . 109.500000 ?
N4 C34 H34C . . 109.500000 ?
H34A C34 H34C . . 109.500000 ?
H34B C34 H34C . . 109.500000 ?
N4 C35 H35A . . 109.500000 ?
N4 C35 H35B . . 109.500000 ?
H35A C35 H35B . . 109.500000 ?
N4 C35 H35C . . 109.500000 ?
H35A C35 H35C . . 109.500000 ?
H35B C35 H35C . . 109.500000 ?
O4 C36 N4 . . 121.3(19) ?
O4 C36 H36 . . 119.400000 ?
N4 C36 H36 . . 119.400000 ?
C36A N4A C35A . . 128.(2) ?
C36A N4A C34A . . 111.(2) ?
C35A N4A C34A . . 119.(2) ?
N4A C34A H34D . . 109.500000 ?
N4A C34A H34E . . 109.500000 ?
H34D C34A H34E . . 109.500000 ?
N4A C34A H34F . . 109.500000 ?
H34D C34A H34F . . 109.500000 ?
H34E C34A H34F . . 109.500000 ?
N4A C35A H35D . . 109.500000 ?
N4A C35A H35E . . 109.500000 ?
H35D C35A H35E . . 109.500000 ?
N4A C35A H35F . . 109.500000 ?
H35D C35A H35F . . 109.500000 ?
H35E C35A H35F . . 109.500000 ?
O4A C36A N4A . . 122.(4) ?
O4A C36A H36A . . 118.800000 ?
N4A C36A H36A . . 118.800000 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 Cr1 O2 C18 . . . . 179.4(4) ?
N2 Cr1 O2 C18 . . . . 13.1(4) ?
O1 Cr1 O2 C18 2_766 . . . 100.7(4) ?
Cl1 Cr1 O2 C18 . . . . -81.6(4) ?
Cr1 O1 C1 C2 . . . . -136.7(4) ?
Cr1 O1 C1 C2 2_766 . . . 97.9(4) ?
Cr1 O1 C1 C6 . . . . 46.1(5) ?
Cr1 O1 C1 C6 2_766 . . . -79.2(5) ?
O1 C1 C2 C3 . . . . -173.7(5) ?
C6 C1 C2 C3 . . . . 3.6(8) ?
C1 C2 C3 C4 . . . . 0.5(8) ?
C2 C3 C4 C5 . . . . -4.5(8) ?
C2 C3 C4 C27 . . . . 171.8(5) ?
C3 C4 C5 C6 . . . . 4.7(8) ?
C27 C4 C5 C6 . . . . -171.6(5) ?
C4 C5 C6 C1 . . . . -0.7(7) ?
C4 C5 C6 C7 . . . . 179.0(5) ?
O1 C1 C6 C5 . . . . 173.6(4) ?
C2 C1 C6 C5 . . . . -3.5(7) ?
O1 C1 C6 C7 . . . . -6.0(7) ?
C2 C1 C6 C7 . . . . 176.9(4) ?
C11 N1 C7 C8 . . . . 2.9(6) ?
Cr1 N1 C7 C8 . . . . -171.3(3) ?
C11 N1 C7 C6 . . . . -176.3(4) ?
Cr1 N1 C7 C6 . . . . 9.5(6) ?
C5 C6 C7 N1 . . . . 157.0(4) ?
C1 C6 C7 N1 . . . . -23.3(7) ?
C5 C6 C7 C8 . . . . -22.2(7) ?
C1 C6 C7 C8 . . . . 157.5(4) ?
N1 C7 C8 C9 . . . . -2.7(7) ?
C6 C7 C8 C9 . . . . 176.5(4) ?
C7 C8 C9 C10 . . . . 0.6(7) ?
C8 C9 C10 C11 . . . . 1.2(7) ?
C7 N1 C11 C10 . . . . -1.1(7) ?
Cr1 N1 C11 C10 . . . . 173.9(3) ?
C7 N1 C11 C12 . . . . 175.6(4) ?
Cr1 N1 C11 C12 . . . . -9.4(5) ?
C9 C10 C11 N1 . . . . -1.0(7) ?
C9 C10 C11 C12 . . . . -177.4(4) ?
C16 N2 C12 C13 . . . . -0.8(8) ?
Cr1 N2 C12 C13 . . . . -171.9(4) ?
C16 N2 C12 C11 . . . . 178.8(4) ?
Cr1 N2 C12 C11 . . . . 7.6(5) ?
N1 C11 C12 N2 . . . . 1.3(6) ?
C10 C11 C12 N2 . . . . 177.8(4) ?
N1 C11 C12 C13 . . . . -179.2(5) ?
C10 C11 C12 C13 . . . . -2.6(8) ?
N2 C12 C13 C14 . . . . -0.5(8) ?
C11 C12 C13 C14 . . . . 180.0(5) ?
C12 C13 C14 C15 . . . . 2.0(9) ?
C13 C14 C15 C16 . . . . -2.1(9) ?
C12 N2 C16 C15 . . . . 0.6(7) ?
Cr1 N2 C16 C15 . . . . 170.3(4) ?
C12 N2 C16 C17 . . . . -179.0(4) ?
Cr1 N2 C16 C17 . . . . -9.3(7) ?
C14 C15 C16 N2 . . . . 0.8(8) ?
C14 C15 C16 C17 . . . . -179.6(5) ?
N2 C16 C17 C22 . . . . -170.8(5) ?
C15 C16 C17 C22 . . . . 9.6(8) ?
N2 C16 C17 C18 . . . . 12.8(8) ?
C15 C16 C17 C18 . . . . -166.8(5) ?
Cr1 O2 C18 C19 . . . . 167.6(3) ?
Cr1 O2 C18 C17 . . . . -13.3(7) ?
C22 C17 C18 O2 . . . . -177.9(5) ?
C16 C17 C18 O2 . . . . -1.4(8) ?
C22 C17 C18 C19 . . . . 1.1(7) ?
C16 C17 C18 C19 . . . . 177.6(4) ?
O2 C18 C19 C20 . . . . 177.6(5) ?
C17 C18 C19 C20 . . . . -1.6(7) ?
C18 C19 C20 C21 . . . . 0.4(8) ?
C19 C20 C21 C22 . . . . 1.3(8) ?
C19 C20 C21 C23 . . . . -179.3(5) ?
C20 C21 C22 C17 . . . . -1.7(8) ?
C23 C21 C22 C17 . . . . 178.9(5) ?
C18 C17 C22 C21 . . . . 0.5(8) ?
C16 C17 C22 C21 . . . . -176.1(5) ?
C22 C21 C23 C25 . . . . -123.0(6) ?
C20 C21 C23 C25 . . . . 57.6(7) ?
C22 C21 C23 C24 . . . . -0.3(8) ?
C20 C21 C23 C24 . . . . -179.7(5) ?
C22 C21 C23 C26 . . . . 117.9(6) ?
C20 C21 C23 C26 . . . . -61.4(7) ?
C3 C4 C27 C30 . . . . 49.4(8) ?
C5 C4 C27 C30 . . . . -134.5(6) ?
C3 C4 C27 C28 . . . . 173.6(6) ?
C5 C4 C27 C28 . . . . -10.2(8) ?
C3 C4 C27 C29 . . . . -69.4(6) ?
C5 C4 C27 C29 . . . . 106.7(6) ?
C32 N3 C33 O3 . . . . -0.7(10) ?
C31 N3 C33 O3 . . . . 177.5(7) ?
C38 N5 C39 O5 . . . . -176.5(7) ?
C37 N5 C39 O5 . . . . -3.5(11) ?
C40 N6 C42 O6 . . . . -6.6(12) ?
C41 N6 C42 O6 . . . . 177.5(7) ?
C35 N4 C36 O4 . . . . -175.(9) ?
C34 N4 C36 O4 . . . . 11.(9) ?
C35A N4A C36A O4A . . . . 180.(17) ?
C34A N4A C36A O4A . . . . 16.(17) ?




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: N,N-dimethylformamide'
