# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_Cr3
_database_code_depnum_ccdc_archive 'CCDC 1918424'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-05-24 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2018-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H50 Cl3 Cr N4 O2, 2(C H2 Cl2)'
_chemical_formula_sum            'C55 H54 Cl7 Cr N4 O2'
_chemical_formula_weight         1103.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.1414(5)
_cell_length_b                   20.4161(6)
_cell_length_c                   18.0041(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.579(4)
_cell_angle_gamma                90
_cell_volume                     5395.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16496
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4846
_cell_measurement_theta_min      1.2448
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1529
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            89130
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.606
_diffrn_reflns_theta_min         1.594
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10504
_reflns_number_total             16907
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.054
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         16907
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0776
_refine_ls_restrained_S_all      1.027
_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)+(0.0860P)²+4.7530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.2203
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C28(H28), C41(H41), C19(H19), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C54(H54A,H54B)
2.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C4(H4), C24(H24), C30(H30), C5(H5), C47(H47), C43(H43), C34(H34),
 C6(H6), C14(H14), C40(H40), C53(H53), C12(H12), C13(H13), C45(H45), C49(H49),
 C46(H46), C36(H36), C44(H44), C39(H39), C38(H38), C31(H31), C33(H33), C37(H37),
  C50(H50), C32(H32), C52(H52), C51(H51)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.85148(3) 0.21586(2) 0.54638(3) 0.02374(12) Uani 1 1 d . . . . .
Cl3 Cl 0.78148(5) 0.12445(4) 0.46675(5) 0.03118(17) Uani 1 1 d . . . . .
Cl2 Cl 0.94319(5) 0.30088(4) 0.61818(5) 0.03398(18) Uani 1 1 d . . . . .
Cl1 Cl 0.77673(5) 0.20593(4) 0.62893(5) 0.03514(19) Uani 1 1 d . . . . .
Cl7 Cl 0.66077(11) 0.55359(7) 0.89583(11) 0.0905(5) Uani 1 1 d . . . . .
Cl5 Cl 0.17522(12) 0.29759(8) 0.54610(10) 0.0928(5) Uani 1 1 d . . . . .
Cl4 Cl 0.28189(14) 0.21085(9) 0.49456(10) 0.1140(6) Uani 1 1 d . . . . .
Cl6 Cl 0.52124(17) 0.52292(15) 0.73790(18) 0.1747(11) Uani 1 1 d . . . . .
N1 N 0.75523(15) 0.28241(11) 0.45896(15) 0.0235(5) Uani 1 1 d . . . . .
O2 O 0.36642(15) 0.35748(13) 0.44073(17) 0.0476(7) Uani 1 1 d . . . . .
N2 N 0.90208(16) 0.22700(12) 0.46386(15) 0.0251(5) Uani 1 1 d . . . . .
N3 N 0.97475(16) 0.16161(12) 0.59909(16) 0.0257(5) Uani 1 1 d . . . . .
N4 N 0.43877(17) 0.38540(14) 0.47764(18) 0.0350(6) Uani 1 1 d . . . . .
O1 O 0.44713(18) 0.43369(15) 0.5199(2) 0.0636(9) Uani 1 1 d . . . . .
C26 C 0.51406(19) 0.30108(14) 0.43108(19) 0.0262(6) Uani 1 1 d . . . . .
H26 H 0.457458 0.278674 0.406893 0.031 Uiso 1 1 calc R . . . .
C27 C 0.59163(19) 0.27509(14) 0.42594(18) 0.0248(6) Uani 1 1 d . . . . .
C2 C 0.77575(19) 0.29807(14) 0.39865(19) 0.0253(6) Uani 1 1 d . . . . .
C42 C 0.77709(19) 0.43381(15) 0.6280(2) 0.0285(6) Uani 1 1 d . . . . .
C25 C 0.52033(19) 0.35927(15) 0.47137(19) 0.0278(6) Uani 1 1 d . . . . .
C8 C 1.0150(2) 0.15453(15) 0.5511(2) 0.0292(6) Uani 1 1 d . . . . .
C3 C 0.85802(19) 0.26492(15) 0.39855(19) 0.0269(6) Uani 1 1 d . . . . .
C28 C 0.58479(19) 0.21225(14) 0.37867(19) 0.0266(6) Uani 1 1 d . . . . .
H28 H 0.646557 0.191642 0.403390 0.032 Uiso 1 1 calc R . . . .
C48 C 0.7823(2) 0.45502(15) 0.4882(2) 0.0296(6) Uani 1 1 d . . . . .
C23 C 0.67960(18) 0.36875(14) 0.50485(18) 0.0241(6) Uani 1 1 d . . . . .
C29 C 0.5655(2) 0.22666(16) 0.29012(19) 0.0300(6) Uani 1 1 d . . . . .
C22 C 0.67373(18) 0.30974(14) 0.46257(18) 0.0233(6) Uani 1 1 d . . . . .
C4 C 0.8883(2) 0.26896(17) 0.3371(2) 0.0333(7) Uani 1 1 d . . . . .
H4 H 0.858759 0.296801 0.291391 0.040 Uiso 1 1 calc R . . . .
C7 C 0.97482(19) 0.19100(15) 0.4724(2) 0.0282(6) Uani 1 1 d . . . . .
C35 C 0.5196(2) 0.16341(14) 0.3909(2) 0.0289(6) Uani 1 1 d . . . . .
C24 C 0.60104(19) 0.39326(15) 0.50854(19) 0.0270(6) Uani 1 1 d . . . . .
H24 H 0.602947 0.433111 0.536457 0.032 Uiso 1 1 calc R . . . .
C41 C 0.76862(19) 0.40629(14) 0.54607(19) 0.0261(6) Uani 1 1 d . . . . .
H41 H 0.818332 0.373113 0.559376 0.031 Uiso 1 1 calc R . . . .
C10 C 1.0180(2) 0.14121(15) 0.68451(19) 0.0276(6) Uani 1 1 d . . . . .
C15 C 0.9775(2) 0.09029(16) 0.7117(2) 0.0330(7) Uani 1 1 d . . . . .
C30 C 0.6109(2) 0.19156(17) 0.2527(2) 0.0383(8) Uani 1 1 d . . . . .
H30 H 0.650508 0.157015 0.281766 0.046 Uiso 1 1 calc R . . . .
C5 C 0.9626(2) 0.23157(18) 0.3439(2) 0.0370(7) Uani 1 1 d . . . . .
H5 H 0.983514 0.232995 0.301764 0.044 Uiso 1 1 calc R . . . .
C1 C 0.7254(2) 0.34440(16) 0.33122(19) 0.0312(6) Uani 1 1 d . . . . .
H1A H 0.673893 0.363020 0.339474 0.047 Uiso 1 1 calc GR . . . .
H1B H 0.702752 0.321034 0.278958 0.047 Uiso 1 1 calc GR . . . .
H1C H 0.766322 0.379697 0.330762 0.047 Uiso 1 1 calc GR . . . .
C47 C 0.8031(2) 0.39219(17) 0.6942(2) 0.0348(7) Uani 1 1 d . . . . .
H47 H 0.818602 0.348161 0.688463 0.042 Uiso 1 1 calc R . . . .
C43 C 0.7556(2) 0.49836(16) 0.6383(2) 0.0385(8) Uani 1 1 d . . . . .
H43 H 0.738852 0.528398 0.594094 0.046 Uiso 1 1 calc R . . . .
C34 C 0.5068(2) 0.27695(17) 0.2457(2) 0.0389(8) Uani 1 1 d . . . . .
H34 H 0.474045 0.301534 0.269494 0.047 Uiso 1 1 calc R . . . .
C6 C 1.0067(2) 0.19210(17) 0.4115(2) 0.0351(7) Uani 1 1 d . . . . .
H6 H 1.057628 0.166314 0.416179 0.042 Uiso 1 1 calc R . . . .
C11 C 1.0947(2) 0.17562(16) 0.7398(2) 0.0311(7) Uani 1 1 d . . . . .
C14 C 1.0143(2) 0.07644(18) 0.7946(2) 0.0407(8) Uani 1 1 d . . . . .
H14 H 0.988843 0.041797 0.813635 0.049 Uiso 1 1 calc R . . . .
C19 C 1.1475(2) 0.22769(17) 0.7166(2) 0.0363(7) Uani 1 1 d . . . . .
H19 H 1.114270 0.236455 0.656794 0.044 Uiso 1 1 calc R . . . .
C9 C 1.0971(2) 0.11327(18) 0.5676(2) 0.0396(8) Uani 1 1 d . . . . .
H9A H 1.118537 0.094426 0.622474 0.059 Uiso 1 1 calc GR . . . .
H9B H 1.145358 0.140374 0.563862 0.059 Uiso 1 1 calc GR . . . .
H9C H 1.081357 0.077932 0.527171 0.059 Uiso 1 1 calc GR . . . .
C40 C 0.4363(2) 0.14563(17) 0.3300(2) 0.0379(8) Uani 1 1 d . . . . .
H40 H 0.416737 0.164307 0.277045 0.045 Uiso 1 1 calc R . . . .
C53 C 0.8665(2) 0.45787(19) 0.4847(2) 0.0412(8) Uani 1 1 d . . . . .
H53 H 0.914939 0.430952 0.519846 0.049 Uiso 1 1 calc R . . . .
C12 C 1.1270(2) 0.15913(18) 0.8229(2) 0.0389(8) Uani 1 1 d . . . . .
H12 H 1.178439 0.181755 0.861246 0.047 Uiso 1 1 calc R . . . .
C13 C 1.0869(3) 0.11155(19) 0.8506(2) 0.0440(8) Uani 1 1 d . . . . .
H13 H 1.108614 0.102754 0.907389 0.053 Uiso 1 1 calc R . . . .
C45 C 0.7851(2) 0.47652(18) 0.7782(2) 0.0423(8) Uani 1 1 d . . . . .
H45 H 0.787901 0.491165 0.829303 0.051 Uiso 1 1 calc R . . . .
C49 C 0.7125(2) 0.49484(17) 0.4359(2) 0.0400(8) Uani 1 1 d . . . . .
H49 H 0.654322 0.493233 0.437165 0.048 Uiso 1 1 calc R . . . .
C46 C 0.8071(2) 0.41319(19) 0.7687(2) 0.0404(8) Uani 1 1 d . . . . .
H46 H 0.825244 0.383598 0.813394 0.049 Uiso 1 1 calc R . . . .
C36 C 0.5471(2) 0.13459(17) 0.4676(2) 0.0373(7) Uani 1 1 d . . . . .
H36 H 0.604601 0.145662 0.509687 0.045 Uiso 1 1 calc R . . . .
C44 C 0.7587(3) 0.51867(18) 0.7125(3) 0.0475(9) Uani 1 1 d . . . . .
H44 H 0.742435 0.562439 0.718437 0.057 Uiso 1 1 calc R . . . .
C16 C 0.9022(2) 0.04847(17) 0.6527(2) 0.0403(8) Uani 1 1 d . . . . .
H16 H 0.869789 0.075073 0.602186 0.048 Uiso 1 1 calc R . . . .
C39 C 0.3810(2) 0.1004(2) 0.3459(3) 0.0490(9) Uani 1 1 d . . . . .
H39 H 0.324070 0.088309 0.303649 0.059 Uiso 1 1 calc R . . . .
C38 C 0.4081(3) 0.0734(2) 0.4221(3) 0.0512(10) Uani 1 1 d . . . . .
H38 H 0.369622 0.043339 0.432901 0.061 Uiso 1 1 calc R . . . .
C21 C 1.1543(3) 0.29297(18) 0.7626(3) 0.0474(9) Uani 1 1 d . . . . .
H21A H 1.092992 0.308667 0.751706 0.071 Uiso 1 1 calc GR . . . .
H21B H 1.185749 0.325656 0.743746 0.071 Uiso 1 1 calc GR . . . .
H21C H 1.188608 0.285910 0.821389 0.071 Uiso 1 1 calc GR . . . .
C20 C 1.2439(2) 0.2045(2) 0.7329(3) 0.0476(9) Uani 1 1 d . . . . .
H20A H 1.277219 0.194251 0.791056 0.071 Uiso 1 1 calc GR . . . .
H20B H 1.275817 0.239214 0.717732 0.071 Uiso 1 1 calc GR . . . .
H20C H 1.240142 0.165229 0.700391 0.071 Uiso 1 1 calc GR . . . .
C31 C 0.6000(3) 0.2055(2) 0.1743(2) 0.0489(10) Uani 1 1 d . . . . .
H31 H 0.631867 0.180647 0.149972 0.059 Uiso 1 1 calc R . . . .
C33 C 0.4965(3) 0.29076(19) 0.1670(2) 0.0487(9) Uani 1 1 d . . . . .
H33 H 0.456944 0.325129 0.137261 0.058 Uiso 1 1 calc R . . . .
C37 C 0.4919(3) 0.09015(19) 0.4832(3) 0.0475(9) Uani 1 1 d . . . . .
H37 H 0.511309 0.071035 0.535876 0.057 Uiso 1 1 calc R . . . .
C50 C 0.7270(3) 0.5369(2) 0.3819(3) 0.0521(10) Uani 1 1 d . . . . .
H50 H 0.678919 0.564275 0.346971 0.063 Uiso 1 1 calc R . . . .
C32 C 0.5428(3) 0.2554(2) 0.1313(2) 0.0534(10) Uani 1 1 d . . . . .
H32 H 0.535394 0.265389 0.077393 0.064 Uiso 1 1 calc R . . . .
C52 C 0.8806(3) 0.4996(2) 0.4303(3) 0.0518(10) Uani 1 1 d . . . . .
H52 H 0.938572 0.501076 0.428500 0.062 Uiso 1 1 calc R . . . .
C51 C 0.8109(3) 0.5392(2) 0.3787(3) 0.0569(11) Uani 1 1 d . . . . .
H51 H 0.820685 0.567624 0.341342 0.068 Uiso 1 1 calc R . . . .
C17 C 0.8315(3) 0.0274(3) 0.6836(3) 0.0736(15) Uani 1 1 d . . . . .
H17A H 0.859266 -0.003417 0.728933 0.110 Uiso 1 1 calc GR . . . .
H17B H 0.780282 0.006221 0.639191 0.110 Uiso 1 1 calc GR . . . .
H17C H 0.809573 0.065997 0.702421 0.110 Uiso 1 1 calc GR . . . .
C18 C 0.9400(4) -0.0108(3) 0.6286(4) 0.090(2) Uani 1 1 d . . . . .
H18A H 0.976121 0.002817 0.599018 0.135 Uiso 1 1 calc GR . . . .
H18B H 0.889830 -0.038957 0.593434 0.135 Uiso 1 1 calc GR . . . .
H18C H 0.978864 -0.035176 0.677757 0.135 Uiso 1 1 calc GR . . . .
C55 C 0.5917(4) 0.4926(2) 0.8332(4) 0.0849(18) Uani 1 1 d . . . . .
H55A H 0.630357 0.457316 0.826847 0.102 Uiso 1 1 calc R . . . .
H55B H 0.554008 0.473401 0.859252 0.102 Uiso 1 1 calc R . . . .
C54 C 0.2814(4) 0.2828(3) 0.5481(4) 0.100(2) Uani 1 1 d . . . . .
H54A H 0.326593 0.278634 0.605504 0.120 Uiso 1 1 calc R . . . .
H54B H 0.299490 0.320366 0.523383 0.120 Uiso 1 1 calc R . . . .


_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 Cl3 2.3382(9) . ?
Cr1 Cl2 2.2987(9) . ?
Cr1 Cl1 2.2798(8) . ?
Cr1 N1 2.169(2) . ?
Cr1 N2 1.984(2) . ?
Cr1 N3 2.125(2) . ?
Cl7 C55 1.738(6) . ?
Cl5 C54 1.726(7) . ?
Cl4 C54 1.759(7) . ?
Cl6 C55 1.732(7) . ?
N1 C2 1.300(4) . ?
N1 C22 1.455(3) . ?
O2 N4 1.218(3) . ?
N2 C3 1.339(4) . ?
N2 C7 1.339(4) . ?
N3 C8 1.286(4) . ?
N3 C10 1.460(4) . ?
N4 O1 1.218(4) . ?
N4 C25 1.468(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.398(4) . ?
C26 C25 1.374(4) . ?
C27 C28 1.518(4) . ?
C27 C22 1.402(4) . ?
C2 C3 1.491(4) . ?
C2 C1 1.486(4) . ?
C42 C41 1.531(4) . ?
C42 C47 1.379(5) . ?
C42 C43 1.394(4) . ?
C25 C24 1.379(4) . ?
C8 C7 1.490(5) . ?
C8 C9 1.493(4) . ?
C3 C4 1.385(4) . ?
C28 H28 1.0000 . ?
C28 C29 1.520(4) . ?
C28 C35 1.531(4) . ?
C48 C41 1.522(4) . ?
C48 C53 1.388(4) . ?
C48 C49 1.390(5) . ?
C23 C22 1.407(4) . ?
C23 C24 1.390(4) . ?
C23 C41 1.522(4) . ?
C29 C30 1.384(4) . ?
C29 C34 1.400(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(4) . ?
C7 C6 1.392(4) . ?
C35 C40 1.385(4) . ?
C35 C36 1.392(5) . ?
C24 H24 0.9500 . ?
C41 H41 1.0000 . ?
C10 C15 1.419(4) . ?
C10 C11 1.411(4) . ?
C15 C14 1.387(5) . ?
C15 C16 1.504(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C46 1.384(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.386(5) . ?
C6 H6 0.9500 . ?
C11 C19 1.526(4) . ?
C11 C12 1.405(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.386(5) . ?
C19 H19 1.0000 . ?
C19 C21 1.548(5) . ?
C19 C20 1.533(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C39 1.394(5) . ?
C53 H53 0.9500 . ?
C53 C52 1.386(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.371(5) . ?
C13 H13 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.371(5) . ?
C45 C44 1.379(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.388(5) . ?
C46 H46 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.380(5) . ?
C44 H44 0.9500 . ?
C16 H16 1.0000 . ?
C16 C17 1.523(5) . ?
C16 C18 1.499(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.370(6) . ?
C38 H38 0.9500 . ?
C38 C37 1.385(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.377(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.375(6) . ?
C37 H37 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.381(6) . ?
C32 H32 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.383(6) . ?
C51 H51 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 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
Cl2 Cr1 Cl3 168.95(3) . . ?
Cl1 Cr1 Cl3 94.42(3) . . ?
Cl1 Cr1 Cl2 95.29(3) . . ?
N1 Cr1 Cl3 92.15(7) . . ?
N1 Cr1 Cl2 91.97(7) . . ?
N1 Cr1 Cl1 96.62(6) . . ?
N2 Cr1 Cl3 82.92(8) . . ?
N2 Cr1 Cl2 88.00(8) . . ?
N2 Cr1 Cl1 173.12(8) . . ?
N2 Cr1 N1 77.20(9) . . ?
N2 Cr1 N3 78.08(10) . . ?
N3 Cr1 Cl3 88.96(7) . . ?
N3 Cr1 Cl2 83.00(7) . . ?
N3 Cr1 Cl1 108.28(7) . . ?
N3 Cr1 N1 154.92(9) . . ?
C2 N1 Cr1 113.94(18) . . ?
C2 N1 C22 119.5(2) . . ?
C22 N1 Cr1 126.58(18) . . ?
C3 N2 Cr1 119.36(18) . . ?
C3 N2 C7 122.6(2) . . ?
C7 N2 Cr1 117.7(2) . . ?
C8 N3 Cr1 113.5(2) . . ?
C8 N3 C10 121.4(2) . . ?
C10 N3 Cr1 124.60(18) . . ?
O2 N4 C25 118.3(3) . . ?
O1 N4 O2 123.5(3) . . ?
O1 N4 C25 118.2(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.5(3) . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 C22 118.4(3) . . ?
C22 C27 C28 121.6(2) . . ?
N1 C2 C3 115.2(3) . . ?
N1 C2 C1 126.6(3) . . ?
C1 C2 C3 118.2(3) . . ?
C47 C42 C41 118.6(3) . . ?
C47 C42 C43 118.1(3) . . ?
C43 C42 C41 123.2(3) . . ?
C26 C25 N4 118.9(3) . . ?
C26 C25 C24 122.6(3) . . ?
C24 C25 N4 118.4(3) . . ?
N3 C8 C7 116.2(3) . . ?
N3 C8 C9 125.8(3) . . ?
C7 C8 C9 118.0(3) . . ?
N2 C3 C2 114.2(2) . . ?
N2 C3 C4 120.0(3) . . ?
C4 C3 C2 125.8(3) . . ?
C27 C28 H28 106.2 . . ?
C27 C28 C29 111.1(2) . . ?
C27 C28 C35 111.3(2) . . ?
C29 C28 H28 106.2 . . ?
C29 C28 C35 115.1(2) . . ?
C35 C28 H28 106.2 . . ?
C53 C48 C41 118.8(3) . . ?
C53 C48 C49 118.5(3) . . ?
C49 C48 C41 122.6(3) . . ?
C22 C23 C41 122.2(2) . . ?
C24 C23 C22 118.5(3) . . ?
C24 C23 C41 119.4(3) . . ?
C30 C29 C28 119.4(3) . . ?
C30 C29 C34 118.1(3) . . ?
C34 C29 C28 122.4(3) . . ?
C27 C22 N1 118.7(2) . . ?
C27 C22 C23 121.6(2) . . ?
C23 C22 N1 119.6(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
N2 C7 C8 113.4(2) . . ?
N2 C7 C6 119.6(3) . . ?
C6 C7 C8 126.9(3) . . ?
C40 C35 C28 123.8(3) . . ?
C40 C35 C36 118.6(3) . . ?
C36 C35 C28 117.6(3) . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C42 C41 H41 106.1 . . ?
C48 C41 C42 116.1(2) . . ?
C48 C41 C23 111.8(2) . . ?
C48 C41 H41 106.1 . . ?
C23 C41 C42 110.0(2) . . ?
C23 C41 H41 106.1 . . ?
C15 C10 N3 119.0(3) . . ?
C11 C10 N3 119.7(3) . . ?
C11 C10 C15 121.0(3) . . ?
C10 C15 C16 121.7(3) . . ?
C14 C15 C10 118.0(3) . . ?
C14 C15 C16 120.2(3) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(3) . . ?
C31 C30 H30 119.2 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C42 C47 H47 119.3 . . ?
C42 C47 C46 121.4(3) . . ?
C46 C47 H47 119.3 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 120.0 . . ?
C29 C34 H34 120.1 . . ?
C33 C34 C29 119.9(3) . . ?
C33 C34 H34 120.1 . . ?
C7 C6 H6 120.7 . . ?
C5 C6 C7 118.6(3) . . ?
C5 C6 H6 120.7 . . ?
C10 C11 C19 125.5(3) . . ?
C12 C11 C10 117.4(3) . . ?
C12 C11 C19 117.1(3) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 C15 122.1(3) . . ?
C13 C14 H14 119.0 . . ?
C11 C19 H19 108.0 . . ?
C11 C19 C21 112.2(3) . . ?
C11 C19 C20 111.8(3) . . ?
C21 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
C20 C19 C21 108.8(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C35 C40 H40 119.9 . . ?
C35 C40 C39 120.3(3) . . ?
C39 C40 H40 119.9 . . ?
C48 C53 H53 119.7 . . ?
C52 C53 C48 120.6(4) . . ?
C52 C53 H53 119.7 . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.3(3) . . ?
C13 C12 H12 118.8 . . ?
C14 C13 H13 120.4 . . ?
C12 C13 C14 119.1(3) . . ?
C12 C13 H13 120.4 . . ?
C46 C45 H45 120.5 . . ?
C46 C45 C44 119.0(3) . . ?
C44 C45 H45 120.5 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.8(3) . . ?
C50 C49 H49 119.6 . . ?
C47 C46 H46 119.9 . . ?
C45 C46 C47 120.2(4) . . ?
C45 C46 H46 119.9 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.9(3) . . ?
C37 C36 H36 119.6 . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.2(3) . . ?
C45 C44 H44 119.4 . . ?
C15 C16 H16 107.3 . . ?
C15 C16 C17 114.2(3) . . ?
C17 C16 H16 107.3 . . ?
C18 C16 C15 110.8(3) . . ?
C18 C16 H16 107.3 . . ?
C18 C16 C17 109.5(4) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 C40 120.5(3) . . ?
C38 C39 H39 119.8 . . ?
C39 C38 H38 120.1 . . ?
C39 C38 C37 119.8(3) . . ?
C37 C38 H38 120.1 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.9(3) . . ?
C32 C31 H31 120.0 . . ?
C34 C33 H33 119.5 . . ?
C32 C33 C34 120.9(4) . . ?
C32 C33 H33 119.5 . . ?
C36 C37 C38 120.0(4) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.2(4) . . ?
C51 C50 H50 119.9 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C53 C52 H52 119.8 . . ?
C51 C52 C53 120.5(4) . . ?
C51 C52 H52 119.8 . . ?
C50 C51 C52 119.4(4) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
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 . . ?
Cl7 C55 H55A 109.3 . . ?
Cl7 C55 H55B 109.3 . . ?
Cl6 C55 Cl7 111.5(3) . . ?
Cl6 C55 H55A 109.3 . . ?
Cl6 C55 H55B 109.3 . . ?
H55A C55 H55B 108.0 . . ?
Cl5 C54 Cl4 111.4(3) . . ?
Cl5 C54 H54A 109.3 . . ?
Cl5 C54 H54B 109.3 . . ?
Cl4 C54 H54A 109.3 . . ?
Cl4 C54 H54B 109.3 . . ?
H54A C54 H54B 108.0 . . ?

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

data_Cr6
_database_code_depnum_ccdc_archive 'CCDC 1918425'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-05-24 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2018-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C73 H57 Cl3 Cr N5 O4'
_chemical_formula_sum            'C73 H57 Cl3 Cr N5 O4'
_chemical_formula_weight         1226.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.6448(12)
_cell_length_b                   18.5636(10)
_cell_length_c                   21.1372(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8493.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3940
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.0580
_cell_measurement_theta_min      3.5340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.959
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2548
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20047
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         3.475
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3451
_reflns_number_total             5130
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         5130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0616
_refine_ls_restrained_S_all      1.060
_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)+(0.0745P)²+7.1240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1654
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5)
3.a Riding coordinates:
 C5(H5)
3.b Ternary CH refined with riding coordinates:
 C10(H10)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C21(H21),
 C20(H20), C19(H19), C18(H18), C8(H8)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.500000 0.37499(4) 0.250000 0.02222(19) Uani 1 4 d S T P . .
Cl2 Cl 0.500000 0.38532(5) 0.14131(4) 0.0378(2) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.25239(7) 0.250000 0.0436(4) Uani 1 4 d S T P . .
O1 O 0.18940(11) 0.17522(13) 0.30086(11) 0.0618(7) Uani 1 1 d . . . . .
N2 N 0.500000 0.48172(18) 0.250000 0.0194(8) Uani 1 4 d S T P . .
N1 N 0.40295(12) 0.39959(14) 0.250000 0.0220(6) Uani 1 2 d S T P . .
N3 N 0.20949(16) 0.19549(19) 0.250000 0.0460(9) Uani 1 2 d S T P . .
C5 C 0.500000 0.6276(3) 0.250000 0.0406(14) Uani 1 4 d S T P . .
H5 H 0.500000 0.677329 0.250000 0.049 Uiso 1 4 d RS T P . .
C4 C 0.44478(17) 0.59078(19) 0.250000 0.0348(9) Uani 1 2 d S T P . .
H4 H 0.407436 0.615551 0.250000 0.042 Uiso 1 2 calc RS T P . .
C3 C 0.44587(15) 0.51629(17) 0.250000 0.0230(7) Uani 1 2 d S T P . .
C2 C 0.39097(15) 0.46817(18) 0.250000 0.0237(7) Uani 1 2 d S T P . .
C1 C 0.32859(15) 0.5014(2) 0.250000 0.0292(8) Uani 1 2 d S T P . .
H1A H 0.297915 0.464644 0.244304 0.044 Uiso 0.5 1 calc GR . . A -1
H1B H 0.325770 0.535672 0.216094 0.044 Uiso 0.5 1 calc GR . . A -1
H1C H 0.321764 0.525457 0.289602 0.044 Uiso 0.5 1 calc GR . . A -1
C6 C 0.35255(15) 0.34890(18) 0.250000 0.0264(7) Uani 1 2 d S T P . .
C7 C 0.32879(12) 0.32370(14) 0.19213(12) 0.0295(6) Uani 1 1 d . . . . .
C10 C 0.35153(13) 0.35296(14) 0.12953(12) 0.0339(6) Uani 1 1 d . . . . .
H10 H 0.394034 0.368955 0.137161 0.041 Uiso 1 1 calc R . . . .
C11 C 0.31641(13) 0.41952(15) 0.10974(13) 0.0382(6) Uani 1 1 d . . . . .
C12 C 0.35013(15) 0.47942(16) 0.08990(14) 0.0455(7) Uani 1 1 d . . . . .
H12 H 0.392901 0.476542 0.086625 0.055 Uiso 1 1 calc R . . . .
C13 C 0.32053(19) 0.54254(18) 0.07521(16) 0.0598(9) Uani 1 1 d . . . . .
H13 H 0.343313 0.582554 0.062708 0.072 Uiso 1 1 calc R . . . .
C14 C 0.2571(2) 0.5468(2) 0.07895(17) 0.0641(10) Uani 1 1 d . . . . .
H14 H 0.237109 0.589748 0.069268 0.077 Uiso 1 1 calc R . . . .
C15 C 0.22340(18) 0.4877(2) 0.09692(16) 0.0604(9) Uani 1 1 d . . . . .
H15 H 0.180515 0.490309 0.098534 0.072 Uiso 1 1 calc R . . . .
C16 C 0.25308(15) 0.42461(18) 0.11259(15) 0.0487(8) Uani 1 1 d . . . . .
H16 H 0.230004 0.384897 0.125270 0.058 Uiso 1 1 calc R . . . .
C17 C 0.35621(13) 0.29327(16) 0.07965(13) 0.0387(7) Uani 1 1 d . . . . .
C22 C 0.39634(16) 0.23573(17) 0.09073(16) 0.0519(8) Uani 1 1 d . . . . .
H22 H 0.418921 0.234084 0.128134 0.062 Uiso 1 1 calc R . . . .
C21 C 0.40275(19) 0.1821(2) 0.04742(18) 0.0669(10) Uani 1 1 d . . . . .
H21 H 0.429132 0.143812 0.056098 0.080 Uiso 1 1 calc R . . . .
C20 C 0.37148(18) 0.1833(2) -0.00813(18) 0.0663(10) Uani 1 1 d . . . . .
H20 H 0.376439 0.146247 -0.037338 0.080 Uiso 1 1 calc R . . . .
C19 C 0.33278(19) 0.2392(2) -0.02068(17) 0.0666(10) Uani 1 1 d . . . . .
H19 H 0.311428 0.240529 -0.058837 0.080 Uiso 1 1 calc R . . . .
C18 C 0.32487(15) 0.29447(18) 0.02325(14) 0.0497(8) Uani 1 1 d . . . . .
H18 H 0.298194 0.332379 0.014249 0.060 Uiso 1 1 calc R . . . .
C8 C 0.28227(12) 0.27248(14) 0.19326(13) 0.0343(6) Uani 1 1 d . . . . .
H8 H 0.266728 0.254122 0.155548 0.041 Uiso 1 1 calc R . . . .
C9 C 0.25911(18) 0.2488(2) 0.250000 0.0368(9) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 Cl2 2.3053(9) 10_556 ?
Cr1 Cl2 2.3053(9) . ?
Cr1 Cl1 2.2759(14) . ?
Cr1 N2 1.981(3) . ?
Cr1 N1 2.150(3) . ?
Cr1 N1 2.150(3) 11_655 ?
O1 N3 1.219(3) . ?
N2 C3 1.336(3) 11_655 ?
N2 C3 1.336(3) . ?
N1 C2 1.299(4) . ?
N1 C6 1.441(4) . ?
N3 C9 1.461(5) . ?
C5 H5 0.9234 . ?
C5 C4 1.377(4) . ?
C5 C4 1.377(4) 11_655 ?
C4 H4 0.9300 . ?
C4 C3 1.383(4) . ?
C3 C2 1.487(5) . ?
C2 C1 1.484(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C6 C7 1.407(3) . ?
C6 C7 1.407(3) 10_556 ?
C7 C10 1.513(3) . ?
C7 C8 1.385(4) . ?
C10 H10 0.9800 . ?
C10 C11 1.510(4) . ?
C10 C17 1.533(4) . ?
C11 C12 1.395(4) . ?
C11 C16 1.375(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(5) . ?
C16 H16 0.9300 . ?
C17 C22 1.396(4) . ?
C17 C18 1.372(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.360(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.356(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.360(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.395(5) . ?
C18 H18 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.372(3) . ?

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
Cl2 Cr1 Cl2 170.46(6) . 10_556 ?
Cl1 Cr1 Cl2 94.77(3) . 10_556 ?
Cl1 Cr1 Cl2 94.77(3) . . ?
N2 Cr1 Cl2 85.23(3) . . ?
N2 Cr1 Cl2 85.23(3) . 10_556 ?
N2 Cr1 Cl1 180.0 . . ?
N2 Cr1 N1 77.73(7) . . ?
N2 Cr1 N1 77.73(7) . 11_655 ?
N1 Cr1 Cl2 88.987(9) 11_655 . ?
N1 Cr1 Cl2 88.987(9) . . ?
N1 Cr1 Cl2 88.987(9) 11_655 10_556 ?
N1 Cr1 Cl2 88.987(9) . 10_556 ?
N1 Cr1 Cl1 102.27(7) 11_655 . ?
N1 Cr1 Cl1 102.27(7) . . ?
N1 Cr1 N1 155.46(15) . 11_655 ?
C3 N2 Cr1 118.71(18) 11_655 . ?
C3 N2 Cr1 118.71(18) . . ?
C3 N2 C3 122.6(4) 11_655 . ?
C2 N1 Cr1 113.8(2) . . ?
C2 N1 C6 119.3(3) . . ?
C6 N1 Cr1 126.9(2) . . ?
O1 N3 O1 123.7(3) 10_556 . ?
O1 N3 C9 118.13(17) . . ?
O1 N3 C9 118.13(17) 10_556 . ?
C4 C5 H5 119.8 11_655 . ?
C4 C5 H5 119.8 . . ?
C4 C5 C4 120.5(4) . 11_655 ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
N2 C3 C4 119.7(3) . . ?
N2 C3 C2 114.4(3) . . ?
C4 C3 C2 126.0(3) . . ?
N1 C2 C3 115.4(3) . . ?
N1 C2 C1 126.1(3) . . ?
C1 C2 C3 118.5(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C6 N1 119.60(16) . . ?
C7 C6 N1 119.60(16) 10_556 . ?
C7 C6 C7 120.8(3) 10_556 . ?
C6 C7 C10 121.5(2) . . ?
C8 C7 C6 118.6(2) . . ?
C8 C7 C10 119.9(2) . . ?
C7 C10 H10 105.7 . . ?
C7 C10 C17 111.3(2) . . ?
C11 C10 C7 111.9(2) . . ?
C11 C10 H10 105.7 . . ?
C11 C10 C17 115.7(2) . . ?
C17 C10 H10 105.7 . . ?
C12 C11 C10 118.2(3) . . ?
C16 C11 C10 123.1(3) . . ?
C16 C11 C12 118.7(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.9(3) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C22 C17 C10 118.6(3) . . ?
C18 C17 C10 123.6(3) . . ?
C18 C17 C22 117.7(3) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.7(3) . . ?
C21 C22 H22 119.6 . . ?
C22 C21 H21 119.3 . . ?
C20 C21 C22 121.4(4) . . ?
C20 C21 H21 119.3 . . ?
C21 C20 H20 120.4 . . ?
C21 C20 C19 119.3(3) . . ?
C19 C20 H20 120.4 . . ?
C20 C19 H19 119.7 . . ?
C20 C19 C18 120.5(3) . . ?
C18 C19 H19 119.7 . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 N3 119.06(17) . . ?
C8 C9 N3 119.06(17) 10_556 . ?
C8 C9 C8 121.9(3) 10_556 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 N2 C3 C4 180.0 . . . . ?
Cr1 N2 C3 C2 0.0 . . . . ?
Cr1 N1 C2 C3 0.0 . . . . ?
Cr1 N1 C2 C1 180.0 . . . . ?
Cr1 N1 C6 C7 -89.1(3) . . . . ?
Cr1 N1 C6 C7 89.1(3) . . . 10_556 ?
O1 N3 C9 C8 -179.8(3) . . . . ?
O1 N3 C9 C8 1.8(6) . . . 10_556 ?
O1 N3 C9 C8 179.8(3) 10_556 . . 10_556 ?
O1 N3 C9 C8 -1.8(6) 10_556 . . . ?
N2 C3 C2 N1 0.0 . . . . ?
N2 C3 C2 C1 180.0 . . . . ?
N1 C6 C7 C10 -4.9(4) . . . . ?
N1 C6 C7 C8 177.0(3) . . . . ?
C5 C4 C3 N2 0.0 . . . . ?
C5 C4 C3 C2 180.0 . . . . ?
C4 C5 C4 C3 0.0 11_655 . . . ?
C4 C3 C2 N1 180.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C3 N2 C3 C4 0.0 11_655 . . . ?
C3 N2 C3 C2 180.0 11_655 . . . ?
C2 N1 C6 C7 -90.9(3) . . . 10_556 ?
C2 N1 C6 C7 90.9(3) . . . . ?
C6 N1 C2 C3 180.0 . . . . ?
C6 N1 C2 C1 0.0 . . . . ?
C6 C7 C10 C11 -87.0(3) . . . . ?
C6 C7 C10 C17 141.8(3) . . . . ?
C6 C7 C8 C9 1.8(4) . . . . ?
C7 C6 C7 C10 176.9(2) 10_556 . . . ?
C7 C6 C7 C8 -1.2(5) 10_556 . . . ?
C7 C10 C11 C12 131.7(3) . . . . ?
C7 C10 C11 C16 -45.9(4) . . . . ?
C7 C10 C17 C22 -61.3(3) . . . . ?
C7 C10 C17 C18 121.4(3) . . . . ?
C7 C8 C9 N3 179.2(3) . . . . ?
C7 C8 C9 C8 -2.5(6) . . . 10_556 ?
C10 C7 C8 C9 -176.3(3) . . . . ?
C10 C11 C12 C13 -176.0(3) . . . . ?
C10 C11 C16 C15 176.8(3) . . . . ?
C10 C17 C22 C21 -179.0(3) . . . . ?
C10 C17 C18 C19 178.2(3) . . . . ?
C11 C10 C17 C22 169.5(3) . . . . ?
C11 C10 C17 C18 -7.8(4) . . . . ?
C11 C12 C13 C14 -1.1(5) . . . . ?
C12 C11 C16 C15 -0.7(5) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C13 C14 C15 C16 1.4(5) . . . . ?
C14 C15 C16 C11 -0.8(5) . . . . ?
C16 C11 C12 C13 1.7(4) . . . . ?
C17 C10 C11 C12 -99.4(3) . . . . ?
C17 C10 C11 C16 83.0(3) . . . . ?
C17 C22 C21 C20 1.2(6) . . . . ?
C22 C17 C18 C19 0.8(5) . . . . ?
C22 C21 C20 C19 -0.2(6) . . . . ?
C21 C20 C19 C18 -0.5(6) . . . . ?
C20 C19 C18 C17 0.2(6) . . . . ?
C18 C17 C22 C21 -1.5(5) . . . . ?
C8 C7 C10 C11 91.1(3) . . . . ?
C8 C7 C10 C17 -40.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#==END
