# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_lig_nno
_audit_block_doi                 10.5517/ccdc.csd.cc25hnw7
_database_code_depnum_ccdc_archive 'CCDC 2011059'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D0CC05348A 2020
loop_
_audit_author_name
_audit_author_address
'Arpan Das'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2020-06-21 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H14 N2 O'
_chemical_formula_sum            'C19 H14 N2 O'
_chemical_formula_weight         286.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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'
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      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                   6.1633(9)
_cell_length_b                   10.2878(14)
_cell_length_c                   11.0233(16)
_cell_angle_alpha                88.901(11)
_cell_angle_beta                 81.769(12)
_cell_angle_gamma                81.501(12)
_cell_volume                     684.16(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1398
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.3730
_cell_measurement_theta_min      1.8340
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3749
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.319
_diffrn_reflns_theta_min         1.867
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  66.00   1.00   17.78    --   27.17 -57.00  30.00  116
  2  ω    -19.00  30.00   1.00   17.78    --  -25.76 -99.00 -30.00   49
  3  ω    -45.00  75.00   1.00   17.78    --   27.17 -38.00-120.00  120
  4  ω    -49.00  66.00   1.00   17.78    --   27.17 -78.00 177.00  115
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0225780000
_diffrn_orient_matrix_UB_12      0.0582283000
_diffrn_orient_matrix_UB_13      0.0260145000
_diffrn_orient_matrix_UB_21      -0.0899046000
_diffrn_orient_matrix_UB_22      -0.0027552000
_diffrn_orient_matrix_UB_23      0.0475101000
_diffrn_orient_matrix_UB_31      0.0722897000
_diffrn_orient_matrix_UB_32      -0.0382304000
_diffrn_orient_matrix_UB_33      0.0359589000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1992
_reflns_number_total             2679
_reflns_odcompleteness_completeness 98.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2679
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0742
_refine_ls_restrained_S_all      1.033
_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)+(0.1395P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2178
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C9(H9), C7(H7), C18(H18), C10(H10), C2(H2), C19(H19), C3(H3), C6(H6),
 C17(H17), C16(H16), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2103(3) 0.12588(14) 0.90997(14) 0.0277(4) Uani 1 1 d . . . . .
N1 N 0.4169(3) 0.30704(17) 0.79769(18) 0.0243(5) Uani 1 1 d . . . . .
H1 H 0.3884 0.2602 0.8619 0.029 Uiso 1 1 calc R . . . .
C12 C 0.0191(4) 0.2017(2) 0.6143(2) 0.0228(5) Uani 1 1 d . . . . .
C13 C 0.1423(3) 0.2083(2) 0.7136(2) 0.0223(5) Uani 1 1 d . . . . .
C8 C 0.0548(4) 0.2808(2) 0.5080(2) 0.0248(5) Uani 1 1 d . . . . .
N2 N 0.6748(3) 0.60400(18) 0.82634(18) 0.0270(5) Uani 1 1 d . . . . .
C9 C 0.2111(4) 0.3698(2) 0.5055(2) 0.0275(6) Uani 1 1 d . . . . .
H9 H 0.2361 0.4221 0.4366 0.033 Uiso 1 1 calc R . . . .
C11 C 0.2986(4) 0.2987(2) 0.7059(2) 0.0237(5) Uani 1 1 d . . . . .
C4 C -0.1469(4) 0.1183(2) 0.6212(2) 0.0263(5) Uani 1 1 d . . . . .
C15 C 0.5097(4) 0.5310(2) 0.8340(2) 0.0231(5) Uani 1 1 d . . . . .
C1 C 0.1029(4) 0.1270(2) 0.8207(2) 0.0239(5) Uani 1 1 d . . . . .
C7 C -0.0684(4) 0.2723(2) 0.4121(2) 0.0288(6) Uani 1 1 d . . . . .
H7 H -0.0433 0.3233 0.3423 0.035 Uiso 1 1 calc R . . . .
C18 C 0.2385(4) 0.7104(2) 0.9087(2) 0.0315(6) Uani 1 1 d . . . . .
H18 H 0.0926 0.7460 0.9365 0.038 Uiso 1 1 calc R . . . .
C10 C 0.3246(4) 0.3807(2) 0.6001(2) 0.0268(5) Uani 1 1 d . . . . .
H10 H 0.4212 0.4425 0.5964 0.032 Uiso 1 1 calc R . . . .
C2 C -0.0720(4) 0.0460(2) 0.8239(2) 0.0272(6) Uani 1 1 d . . . . .
H2 H -0.1040 -0.0051 0.8929 0.033 Uiso 1 1 calc R . . . .
C19 C 0.2917(4) 0.5796(2) 0.8736(2) 0.0269(5) Uani 1 1 d . . . . .
H19 H 0.1822 0.5258 0.8769 0.032 Uiso 1 1 calc R . . . .
C14 C 0.5895(4) 0.3889(2) 0.7971(2) 0.0249(5) Uani 1 1 d . . . . .
H14A H 0.6727 0.3872 0.7154 0.030 Uiso 1 1 calc R . . . .
H14B H 0.6906 0.3506 0.8523 0.030 Uiso 1 1 calc R . . . .
C3 C -0.1887(4) 0.0427(2) 0.7304(2) 0.0288(6) Uani 1 1 d . . . . .
H3 H -0.2999 -0.0102 0.7367 0.035 Uiso 1 1 calc R . . . .
C6 C -0.2264(4) 0.1896(2) 0.4191(2) 0.0330(6) Uani 1 1 d . . . . .
H6 H -0.3063 0.1843 0.3543 0.040 Uiso 1 1 calc R . . . .
C17 C 0.4064(4) 0.7870(2) 0.9014(2) 0.0324(6) Uani 1 1 d . . . . .
H17 H 0.3757 0.8753 0.9238 0.039 Uiso 1 1 calc R . . . .
C16 C 0.6191(4) 0.7299(2) 0.8606(2) 0.0308(6) Uani 1 1 d . . . . .
H16 H 0.7314 0.7818 0.8564 0.037 Uiso 1 1 calc R . . . .
C5 C -0.2655(4) 0.1141(2) 0.5238(2) 0.0319(6) Uani 1 1 d . . . . .
H5 H -0.3738 0.0595 0.5286 0.038 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
O1 C1 1.262(2) . ?
N1 H1 0.8600 . ?
N1 C11 1.340(3) . ?
N1 C14 1.450(3) . ?
C12 C13 1.426(3) . ?
C12 C8 1.423(3) . ?
C12 C4 1.422(3) . ?
C13 C11 1.428(3) . ?
C13 C1 1.447(3) . ?
C8 C9 1.421(3) . ?
C8 C7 1.399(3) . ?
N2 C15 1.343(3) . ?
N2 C16 1.337(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.351(3) . ?
C11 C10 1.430(3) . ?
C4 C3 1.434(3) . ?
C4 C5 1.387(3) . ?
C15 C19 1.374(3) . ?
C15 C14 1.515(3) . ?
C1 C2 1.453(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.378(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(3) . ?
C18 C17 1.383(3) . ?
C10 H10 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.342(3) . ?
C19 H19 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C3 H3 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.391(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.372(4) . ?
C16 H16 0.9300 . ?
C5 H5 0.9300 . ?

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
C11 N1 H1 117.5 . . ?
C11 N1 C14 125.03(19) . . ?
C14 N1 H1 117.5 . . ?
C8 C12 C13 120.9(2) . . ?
C4 C12 C13 120.5(2) . . ?
C4 C12 C8 118.6(2) . . ?
C12 C13 C11 118.7(2) . . ?
C12 C13 C1 119.90(19) . . ?
C11 C13 C1 121.39(19) . . ?
C9 C8 C12 118.1(2) . . ?
C7 C8 C12 119.7(2) . . ?
C7 C8 C9 122.2(2) . . ?
C16 N2 C15 116.8(2) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.0(2) . . ?
C10 C9 H9 119.0 . . ?
N1 C11 C13 120.1(2) . . ?
N1 C11 C10 120.8(2) . . ?
C13 C11 C10 119.1(2) . . ?
C12 C4 C3 118.5(2) . . ?
C5 C4 C12 119.4(2) . . ?
C5 C4 C3 122.1(2) . . ?
N2 C15 C19 123.4(2) . . ?
N2 C15 C14 113.04(19) . . ?
C19 C15 C14 123.49(19) . . ?
O1 C1 C13 122.90(19) . . ?
O1 C1 C2 119.8(2) . . ?
C13 C1 C2 117.25(18) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 C8 121.1(2) . . ?
C6 C7 H7 119.4 . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.8(2) . . ?
C9 C10 C11 121.1(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 121.9(2) . . ?
C3 C2 H2 119.0 . . ?
C15 C19 C18 118.6(2) . . ?
C15 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
N1 C14 C15 115.42(18) . . ?
N1 C14 H14A 108.4 . . ?
N1 C14 H14B 108.4 . . ?
C15 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C4 C3 H3 119.1 . . ?
C2 C3 C4 121.9(2) . . ?
C2 C3 H3 119.1 . . ?
C7 C6 H6 120.3 . . ?
C7 C6 C5 119.5(2) . . ?
C5 C6 H6 120.3 . . ?
C18 C17 H17 120.8 . . ?
C16 C17 C18 118.5(2) . . ?
C16 C17 H17 120.8 . . ?
N2 C16 C17 123.9(2) . . ?
N2 C16 H16 118.1 . . ?
C17 C16 H16 118.1 . . ?
C4 C5 C6 121.7(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -179.1(2) . . . . ?
N1 C11 C10 C9 177.8(2) . . . . ?
C12 C13 C11 N1 -179.92(19) . . . . ?
C12 C13 C11 C10 0.8(3) . . . . ?
C12 C13 C1 O1 178.12(19) . . . . ?
C12 C13 C1 C2 -3.1(3) . . . . ?
C12 C8 C9 C10 0.0(3) . . . . ?
C12 C8 C7 C6 0.8(4) . . . . ?
C12 C4 C3 C2 -1.8(4) . . . . ?
C12 C4 C5 C6 0.0(4) . . . . ?
C13 C12 C8 C9 -2.1(3) . . . . ?
C13 C12 C8 C7 180.0(2) . . . . ?
C13 C12 C4 C3 0.7(3) . . . . ?
C13 C12 C4 C5 179.6(2) . . . . ?
C13 C11 C10 C9 -2.9(3) . . . . ?
C13 C1 C2 C3 2.1(3) . . . . ?
C8 C12 C13 C11 1.7(3) . . . . ?
C8 C12 C13 C1 180.0(2) . . . . ?
C8 C12 C4 C3 -177.5(2) . . . . ?
C8 C12 C4 C5 1.4(3) . . . . ?
C8 C9 C10 C11 2.5(4) . . . . ?
C8 C7 C6 C5 0.6(4) . . . . ?
N2 C15 C19 C18 -0.6(3) . . . . ?
N2 C15 C14 N1 -177.01(17) . . . . ?
C9 C8 C7 C6 -176.9(2) . . . . ?
C11 N1 C14 C15 83.5(3) . . . . ?
C11 C13 C1 O1 -3.6(3) . . . . ?
C11 C13 C1 C2 175.13(19) . . . . ?
C4 C12 C13 C11 -176.50(19) . . . . ?
C4 C12 C13 C1 1.8(3) . . . . ?
C4 C12 C8 C9 176.09(19) . . . . ?
C4 C12 C8 C7 -1.8(3) . . . . ?
C15 N2 C16 C17 -0.4(3) . . . . ?
C1 C13 C11 N1 1.8(3) . . . . ?
C1 C13 C11 C10 -177.4(2) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C7 C8 C9 C10 177.8(2) . . . . ?
C7 C6 C5 C4 -1.0(4) . . . . ?
C18 C17 C16 N2 0.4(4) . . . . ?
C19 C15 C14 N1 4.3(3) . . . . ?
C19 C18 C17 C16 -0.4(3) . . . . ?
C14 N1 C11 C13 176.03(19) . . . . ?
C14 N1 C11 C10 -4.7(3) . . . . ?
C14 C15 C19 C18 178.0(2) . . . . ?
C3 C4 C5 C6 178.9(2) . . . . ?
C17 C18 C19 C15 0.5(3) . . . . ?
C16 N2 C15 C19 0.5(3) . . . . ?
C16 N2 C15 C14 -178.21(19) . . . . ?
C5 C4 C3 C2 179.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.351
_oxdiff_exptl_absorpt_empirical_full_min 0.390
####################################################################### 
# 
# 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_cr_nno
_audit_block_doi                 10.5517/ccdc.csd.cc25mvsg
_database_code_depnum_ccdc_archive 'CCDC 2015086'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D0CC05348A 2020
loop_
_audit_author_name
_audit_author_address
'Arpan Das'
;Senior Research Fellow
India
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_cr_nno              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.754 Why?
RESPONSE: Due to the poor crystalline quality and weakly diffracting nature, the diffraction peaks were found to be very weak and practically unobservable especially at higher angle. The data collection is also limited by one rotation axis. Similar problems were also encountered with these crystals multiple times and up to now, this is the best data collection that we could achieve.
;
_vrf_PLAT911_cr_nno              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595       2902 Report
RESPONSE: Due to the poor crystalline quality and weakly diffracting nature, the diffraction peaks were found to be very weak and practically unobservable especially at higher angle. The data collection is also limited by one rotation axis. Similar problems were also encountered with these crystals multiple times and up to now, this is the best data collection that we could achieve.
;
# Added during the CSD deposition process: Wednesday 08 July 2020 05:28 PM
# end Validation Reply Form

_audit_creation_date             2020-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C38 H26 Cr N4 O2), 2(Cl), 4(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C80 H72 Cl2 Cr2 N8 O10'
_chemical_formula_weight         1480.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cu Cl'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8879(7)
_cell_length_b                   16.9397(10)
_cell_length_c                   20.5976(14)
_cell_angle_alpha                83.383(5)
_cell_angle_beta                 76.246(6)
_cell_angle_gamma                89.429(5)
_cell_volume                     3328.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5420
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      25.0760
_cell_measurement_theta_min      2.1080
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_Laue_measured_fraction_full 0.754
_diffrn_reflns_Laue_measured_fraction_max 0.753
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10387
_diffrn_reflns_point_group_measured_fraction_full 0.754
_diffrn_reflns_point_group_measured_fraction_max 0.753
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         1.674
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.754
_diffrn_measured_fraction_theta_max 0.753
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -33.00   66.00   1.0000  125.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1679  -57.0000  -60.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega  -44.00  -18.00   1.0000  125.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1679  -57.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega   18.00   63.00   1.0000  125.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1679  -57.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega  -11.00   64.00   1.0000  125.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1679   57.0000  150.0000 75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0227104000
_diffrn_orient_matrix_UB_12      -0.0228021000
_diffrn_orient_matrix_UB_13      0.0318418000
_diffrn_orient_matrix_UB_21      -0.0580312000
_diffrn_orient_matrix_UB_22      -0.0142418000
_diffrn_orient_matrix_UB_23      -0.0101880000
_diffrn_orient_matrix_UB_31      0.0396564000
_diffrn_orient_matrix_UB_32      -0.0324768000
_diffrn_orient_matrix_UB_33      -0.0125088000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7820
_reflns_number_total             8861
_reflns_odcompleteness_completeness 70.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         8861
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.1025
_refine_ls_restrained_S_all      1.168
_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)+(0.0925P)²+32.1170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2616
_refine_ls_wR_factor_ref         0.2673
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H5A of O5, H7A of O7, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H8 of O8, H10A of O10, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C20) = Uanis(C21) = Uanis(C22)
Uanis(C36) = Uanis(C45) = Uanis(C37)
3.a Free rotating group:
 O6(H6A,H6B), O9(H9A,H9B)
3.b Rotating group:
 O7(H7A)
3.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C52(H52A,H52B), C46(H46A,H46B), C71(H71A,H71B)
3.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C28(H28),
  C29(H29), C54(H54), C55(H55), C56(H56), C57(H57), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C48(H48), C49(H49), C50(H50),
  C51(H51), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C66(H66),
 C67(H67), C73(H73), C74(H74), C75(H75), C76(H76)
3.e Idealised Me refined as rotating group:
 C80(H80B,H80C,H80A), C79(H79A,H79B,H79C), C78(H78A,H78B,H78C), C77(H77A,H77B,
 H77C)
3.f Idealised tetrahedral OH refined as rotating group:
 O8(H8), O10(H10A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.21268(13) 0.63724(7) 0.26089(6) 0.0139(3) Uani 1 1 d . . . . .
O1 O 0.3260(6) 0.6141(3) 0.3245(3) 0.0178(12) Uani 1 1 d . . . . .
O2 O 0.0472(6) 0.6045(3) 0.3274(3) 0.0185(12) Uani 1 1 d . . . . .
N1 N 0.2011(7) 0.7507(4) 0.2800(3) 0.0180(15) Uani 1 1 d . . . . .
N2 N 0.0990(7) 0.6778(4) 0.1927(3) 0.0171(15) Uani 1 1 d . . . . .
N3 N 0.2292(7) 0.5277(4) 0.2324(3) 0.0146(14) Uani 1 1 d . . . . .
N4 N 0.3873(7) 0.6580(4) 0.1841(3) 0.0167(15) Uani 1 1 d . . . . .
C1 C 0.3712(8) 0.6605(4) 0.3611(4) 0.0154(17) Uani 1 1 d . . . . .
C2 C 0.4599(9) 0.6233(5) 0.4016(4) 0.0177(18) Uani 1 1 d . . . . .
H2 H 0.4798 0.5697 0.3997 0.021 Uiso 1 1 calc R . . . .
C3 C 0.5141(9) 0.6634(5) 0.4415(4) 0.0206(18) Uani 1 1 d . . . . .
H3 H 0.5717 0.6375 0.4665 0.025 Uiso 1 1 calc R . . . .
C4 C 0.4851(9) 0.7458(5) 0.4465(4) 0.0195(18) Uani 1 1 d . . . . .
C5 C 0.5406(9) 0.7878(5) 0.4904(4) 0.0202(18) Uani 1 1 d . . . . .
H5 H 0.5974 0.7619 0.5159 0.024 Uiso 1 1 calc R . . . .
C6 C 0.5102(10) 0.8670(5) 0.4952(4) 0.026(2) Uani 1 1 d . . . . .
H6 H 0.5439 0.8938 0.5252 0.031 Uiso 1 1 calc R . . . .
C7 C 0.4298(10) 0.9068(5) 0.4556(4) 0.025(2) Uani 1 1 d . . . . .
H7 H 0.4121 0.9605 0.4583 0.029 Uiso 1 1 calc R . . . .
C8 C 0.3751(10) 0.8667(5) 0.4117(4) 0.0213(19) Uani 1 1 d . . . . .
C9 C 0.2959(9) 0.9077(5) 0.3689(4) 0.0204(19) Uani 1 1 d . . . . .
H9 H 0.2823 0.9619 0.3704 0.025 Uiso 1 1 calc R . . . .
C10 C 0.2402(9) 0.8705(4) 0.3264(4) 0.0200(18) Uani 1 1 d . . . . .
H10 H 0.1902 0.8998 0.2993 0.024 Uiso 1 1 calc R . . . .
C11 C 0.2568(8) 0.7859(5) 0.3223(4) 0.0154(17) Uani 1 1 d . . . . .
C12 C 0.3409(8) 0.7424(4) 0.3634(4) 0.0143(16) Uani 1 1 d . . . . .
C13 C 0.3994(8) 0.7845(4) 0.4070(4) 0.0143(16) Uani 1 1 d . . . . .
C14 C 0.1251(9) 0.8024(4) 0.2384(4) 0.0183(18) Uani 1 1 d . . . . .
H14A H 0.1880 0.8435 0.2110 0.022 Uiso 1 1 calc R . . . .
H14B H 0.0503 0.8282 0.2676 0.022 Uiso 1 1 calc R . . . .
C15 C 0.0654(8) 0.7554(4) 0.1935(4) 0.0166(17) Uani 1 1 d . . . . .
C16 C -0.0147(9) 0.7922(5) 0.1523(4) 0.0223(19) Uani 1 1 d . . . . .
H16 H -0.0398 0.8450 0.1553 0.027 Uiso 1 1 calc R . . . .
C17 C -0.0564(9) 0.7507(5) 0.1074(5) 0.026(2) Uani 1 1 d . . . . .
H17 H -0.1087 0.7750 0.0789 0.031 Uiso 1 1 calc R . . . .
C18 C -0.0198(10) 0.6715(5) 0.1046(5) 0.027(2) Uani 1 1 d . . . . .
H18 H -0.0449 0.6423 0.0736 0.033 Uiso 1 1 calc R . . . .
C19 C 0.0556(9) 0.6371(5) 0.1495(4) 0.0222(19) Uani 1 1 d . . . . .
H19 H 0.0765 0.5834 0.1494 0.027 Uiso 1 1 calc R . . . .
C20 C -0.0254(8) 0.5394(4) 0.3398(4) 0.0158(9) Uani 1 1 d . . . . .
C21 C -0.1513(8) 0.5370(4) 0.3902(4) 0.0158(9) Uani 1 1 d . . . . .
H21 H -0.1751 0.5817 0.4125 0.019 Uiso 1 1 calc R . . . .
C22 C -0.2383(9) 0.4735(4) 0.4075(4) 0.0158(9) Uani 1 1 d . . . . .
H22 H -0.3213 0.4756 0.4399 0.019 Uiso 1 1 calc R . . . .
C23 C -0.2029(8) 0.4030(4) 0.3758(4) 0.0164(17) Uani 1 1 d . . . . .
C24 C -0.2920(9) 0.3359(5) 0.3934(4) 0.0199(18) Uani 1 1 d . . . . .
H24 H -0.3768 0.3384 0.4245 0.024 Uiso 1 1 calc R . . . .
C25 C -0.2553(9) 0.2663(5) 0.3652(4) 0.0202(18) Uani 1 1 d . . . . .
H25 H -0.3136 0.2216 0.3779 0.024 Uiso 1 1 calc R . . . .
C26 C -0.1304(9) 0.2642(4) 0.3177(4) 0.0171(17) Uani 1 1 d . . . . .
H26 H -0.1054 0.2173 0.2989 0.021 Uiso 1 1 calc R . . . .
C27 C -0.0421(8) 0.3292(4) 0.2975(4) 0.0126(16) Uani 1 1 d . . . . .
C28 C 0.0851(8) 0.3284(4) 0.2478(4) 0.0159(17) Uani 1 1 d . . . . .
H28 H 0.1089 0.2817 0.2285 0.019 Uiso 1 1 calc R . . . .
C29 C 0.1728(8) 0.3911(4) 0.2270(4) 0.0159(17) Uani 1 1 d . . . . .
H29 H 0.2547 0.3862 0.1945 0.019 Uiso 1 1 calc R . . . .
C30 C 0.1425(8) 0.4664(4) 0.2542(4) 0.0147(17) Uani 1 1 d . . . . .
C31 C 0.0147(8) 0.4697(4) 0.3063(4) 0.0136(16) Uani 1 1 d . . . . .
C32 C -0.0779(8) 0.4020(4) 0.3260(4) 0.0154(17) Uani 1 1 d . . . . .
C52 C 0.3535(8) 0.5175(4) 0.1785(4) 0.0156(16) Uani 1 1 d . . . . .
H52A H 0.3250 0.4984 0.1411 0.019 Uiso 1 1 calc R . . . .
H52B H 0.4122 0.4777 0.1950 0.019 Uiso 1 1 calc R . . . .
C53 C 0.4355(8) 0.5933(4) 0.1544(4) 0.0163(17) Uani 1 1 d . . . . .
C54 C 0.5533(8) 0.5974(5) 0.1011(4) 0.0173(17) Uani 1 1 d . . . . .
H54 H 0.5839 0.5524 0.0802 0.021 Uiso 1 1 calc R . . . .
C55 C 0.6230(9) 0.6684(5) 0.0798(4) 0.0231(19) Uani 1 1 d . . . . .
H55 H 0.7024 0.6722 0.0447 0.028 Uiso 1 1 calc R . . . .
C56 C 0.5736(9) 0.7355(5) 0.1116(4) 0.0220(18) Uani 1 1 d . . . . .
H56 H 0.6196 0.7844 0.0983 0.026 Uiso 1 1 calc R . . . .
C57 C 0.4572(9) 0.7271(5) 0.1621(4) 0.0189(18) Uani 1 1 d . . . . .
H57 H 0.4236 0.7717 0.1827 0.023 Uiso 1 1 calc R . . . .
Cr2 Cr 0.52578(13) 0.13400(7) 0.25102(6) 0.0143(3) Uani 1 1 d . . . . .
O3 O 0.3505(6) 0.1135(3) 0.3156(3) 0.0189(12) Uani 1 1 d . . . . .
O4 O 0.6289(6) 0.1058(3) 0.3176(3) 0.0170(12) Uani 1 1 d . . . . .
N5 N 0.5154(7) 0.2492(4) 0.2663(3) 0.0184(15) Uani 1 1 d . . . . .
N6 N 0.7051(7) 0.1724(4) 0.1816(3) 0.0184(15) Uani 1 1 d . . . . .
N7 N 0.5398(7) 0.0221(4) 0.2269(3) 0.0141(14) Uani 1 1 d . . . . .
N8 N 0.4251(7) 0.1489(4) 0.1740(3) 0.0154(14) Uani 1 1 d . . . . .
C33 C 0.2701(9) 0.1611(4) 0.3515(4) 0.0162(17) Uani 1 1 d . . . . .
C34 C 0.1411(9) 0.1260(5) 0.3916(4) 0.0182(18) Uani 1 1 d . . . . .
H34 H 0.1227 0.0727 0.3897 0.022 Uiso 1 1 calc R . . . .
C35 C 0.0438(9) 0.1680(5) 0.4325(4) 0.0209(18) Uani 1 1 d . . . . .
H35 H -0.0401 0.1439 0.4565 0.025 Uiso 1 1 calc R . . . .
C36 C 0.0722(9) 0.2492(5) 0.4381(4) 0.0193(10) Uani 1 1 d . . . . .
C37 C -0.0245(9) 0.2927(5) 0.4818(4) 0.0193(10) Uani 1 1 d . . . . .
H37 H -0.1072 0.2684 0.5071 0.023 Uiso 1 1 calc R . . . .
C38 C 0.0036(10) 0.3718(5) 0.4870(4) 0.026(2) Uani 1 1 d . . . . .
H38 H -0.0586 0.3998 0.5169 0.031 Uiso 1 1 calc R . . . .
C39 C 0.1241(9) 0.4087(5) 0.4476(4) 0.023(2) Uani 1 1 d . . . . .
H39 H 0.1416 0.4618 0.4506 0.028 Uiso 1 1 calc R . . . .
C40 C 0.2204(9) 0.3672(4) 0.4031(4) 0.0188(18) Uani 1 1 d . . . . .
C41 C 0.3419(9) 0.4070(4) 0.3598(4) 0.0212(19) Uani 1 1 d . . . . .
H41 H 0.3558 0.4608 0.3618 0.025 Uiso 1 1 calc R . . . .
C42 C 0.4364(9) 0.3687(4) 0.3164(4) 0.0193(18) Uani 1 1 d . . . . .
H42 H 0.5135 0.3968 0.2892 0.023 Uiso 1 1 calc R . . . .
C43 C 0.4208(8) 0.2841(4) 0.3110(4) 0.0152(17) Uani 1 1 d . . . . .
C44 C 0.2976(8) 0.2430(4) 0.3533(4) 0.0146(16) Uani 1 1 d . . . . .
C45 C 0.1973(9) 0.2857(5) 0.3980(4) 0.0193(10) Uani 1 1 d . . . . .
C46 C 0.6291(9) 0.2989(4) 0.2228(4) 0.0202(18) Uani 1 1 d . . . . .
H46A H 0.6764 0.3259 0.2503 0.024 Uiso 1 1 calc R . . . .
H46B H 0.5911 0.3390 0.1948 0.024 Uiso 1 1 calc R . . . .
C47 C 0.7326(9) 0.2501(5) 0.1783(4) 0.0207(18) Uani 1 1 d . . . . .
C48 C 0.8523(9) 0.2873(5) 0.1353(4) 0.0240(19) Uani 1 1 d . . . . .
H48 H 0.8705 0.3410 0.1353 0.029 Uiso 1 1 calc R . . . .
C49 C 0.9422(9) 0.2424(5) 0.0931(4) 0.0250(19) Uani 1 1 d . . . . .
H49 H 1.0223 0.2654 0.0639 0.030 Uiso 1 1 calc R . . . .
C50 C 0.9113(9) 0.1616(5) 0.0947(4) 0.025(2) Uani 1 1 d . . . . .
H50 H 0.9689 0.1305 0.0657 0.030 Uiso 1 1 calc R . . . .
C51 C 0.7963(9) 0.1296(5) 0.1392(4) 0.0213(19) Uani 1 1 d . . . . .
H51 H 0.7784 0.0755 0.1410 0.026 Uiso 1 1 calc R . . . .
C58 C 0.6854(8) 0.0388(4) 0.3341(4) 0.0165(17) Uani 1 1 d . . . . .
C59 C 0.7631(9) 0.0408(4) 0.3842(4) 0.0156(17) Uani 1 1 d . . . . .
H59 H 0.7694 0.0882 0.4020 0.019 Uiso 1 1 calc R . . . .
C60 C 0.8280(8) -0.0239(5) 0.4066(4) 0.0156(17) Uani 1 1 d . . . . .
H60 H 0.8771 -0.0206 0.4395 0.019 Uiso 1 1 calc R . . . .
C61 C 0.8207(9) -0.0969(5) 0.3795(4) 0.0162(17) Uani 1 1 d . . . . .
C62 C 0.8854(9) -0.1656(5) 0.4032(4) 0.0217(19) Uani 1 1 d . . . . .
H62 H 0.9366 -0.1620 0.4353 0.026 Uiso 1 1 calc R . . . .
C63 C 0.8742(9) -0.2375(5) 0.3799(4) 0.0203(18) Uani 1 1 d . . . . .
H63 H 0.9170 -0.2822 0.3961 0.024 Uiso 1 1 calc R . . . .
C64 C 0.7988(9) -0.2427(5) 0.3321(4) 0.0183(17) Uani 1 1 d . . . . .
H64 H 0.7910 -0.2912 0.3162 0.022 Uiso 1 1 calc R . . . .
C65 C 0.7341(8) -0.1764(4) 0.3072(4) 0.0134(16) Uani 1 1 d . . . . .
C66 C 0.6578(8) -0.1810(4) 0.2567(4) 0.0158(17) Uani 1 1 d . . . . .
H66 H 0.6509 -0.2294 0.2404 0.019 Uiso 1 1 calc R . . . .
C67 C 0.5958(8) -0.1170(5) 0.2321(4) 0.0170(17) Uani 1 1 d . . . . .
H67 H 0.5471 -0.1232 0.1995 0.020 Uiso 1 1 calc R . . . .
C68 C 0.6015(8) -0.0388(4) 0.2540(4) 0.0138(16) Uani 1 1 d . . . . .
C69 C 0.6762(8) -0.0329(4) 0.3048(4) 0.0152(16) Uani 1 1 d . . . . .
C70 C 0.7443(8) -0.1019(5) 0.3303(4) 0.0147(16) Uani 1 1 d . . . . .
C71 C 0.4680(9) 0.0077(4) 0.1739(4) 0.0168(17) Uani 1 1 d . . . . .
H71A H 0.3901 -0.0289 0.1929 0.020 Uiso 1 1 calc R . . . .
H71B H 0.5318 -0.0166 0.1387 0.020 Uiso 1 1 calc R . . . .
C72 C 0.4162(8) 0.0841(4) 0.1444(4) 0.0167(17) Uani 1 1 d . . . . .
C73 C 0.3554(9) 0.0857(5) 0.0894(4) 0.0197(18) Uani 1 1 d . . . . .
H73 H 0.3505 0.0400 0.0690 0.024 Uiso 1 1 calc R . . . .
C74 C 0.3032(9) 0.1561(5) 0.0661(4) 0.0231(19) Uani 1 1 d . . . . .
H74 H 0.2624 0.1584 0.0296 0.028 Uiso 1 1 calc R . . . .
C75 C 0.3118(9) 0.2236(5) 0.0973(4) 0.0217(19) Uani 1 1 d . . . . .
H75 H 0.2752 0.2713 0.0827 0.026 Uiso 1 1 calc R . . . .
C76 C 0.3749(9) 0.2188(5) 0.1501(4) 0.0211(18) Uani 1 1 d . . . . .
H76 H 0.3837 0.2644 0.1701 0.025 Uiso 1 1 calc R . . . .
Cl1 Cl -0.2157(2) 0.93552(12) 0.06321(10) 0.0249(5) Uani 1 1 d . . . . .
Cl2 Cl 1.1835(2) 0.43012(13) 0.05115(11) 0.0293(5) Uani 1 1 d . . . . .
O5 O 0.1010(7) 0.9922(3) 0.2092(3) 0.0332(16) Uani 1 1 d . . . . .
H5A H 0.085(11) 0.995(6) 0.164(5) 0.040 Uiso 1 1 d R . . . .
C80 C 0.0639(10) 1.0662(5) 0.2339(4) 0.028(2) Uani 1 1 d . . . . .
H80B H 0.0902 1.1084 0.1978 0.042 Uiso 1 1 calc GR . . . .
H80C H 0.1112 1.0735 0.2685 0.042 Uiso 1 1 calc GR . . . .
H80A H -0.0349 1.0668 0.2521 0.042 Uiso 1 1 calc GR . . . .
O6 O 0.0780(7) 0.9803(4) 0.0784(3) 0.0269(14) Uani 1 1 d . . . . .
H6A H -0.0100 0.9772 0.0846 0.040 Uiso 1 1 d G . . . .
H6B H 0.1067 0.9985 0.0372 0.040 Uiso 1 1 d G . . . .
O7 O 0.3048(7) 0.8793(4) 0.0870(3) 0.0335(16) Uani 1 1 d . . . . .
H7A H 0.2327 0.9097 0.0921 0.040 Uiso 1 1 d GR . . . .
C79 C 0.3210(12) 0.8397(8) 0.0294(5) 0.054(3) Uani 1 1 d . . . . .
H79A H 0.3142 0.8771 -0.0084 0.081 Uiso 1 1 calc GR . . . .
H79B H 0.2493 0.7995 0.0369 0.081 Uiso 1 1 calc GR . . . .
H79C H 0.4105 0.8153 0.0203 0.081 Uiso 1 1 calc GR . . . .
O8 O 0.6841(7) 0.4868(3) 0.2100(3) 0.0288(14) Uani 1 1 d . . . . .
H8 H 0.7422 0.4887 0.1740 0.043 Uiso 1 1 calc GR . . . .
C78 C 0.6955(11) 0.5570(5) 0.2405(5) 0.032(2) Uani 1 1 d . . . . .
H78A H 0.7029 0.6025 0.2074 0.048 Uiso 1 1 calc GR . . . .
H78B H 0.7770 0.5543 0.2583 0.048 Uiso 1 1 calc GR . . . .
H78C H 0.6144 0.5613 0.2762 0.048 Uiso 1 1 calc GR . . . .
O9 O 0.8738(7) 0.4888(4) 0.0876(3) 0.0315(15) Uani 1 1 d . . . . .
H9A H 0.8599 0.5065 0.0495 0.047 Uiso 1 1 d G . . . .
H9B H 0.9589 0.4757 0.0791 0.047 Uiso 1 1 d G . . . .
O10 O 0.4894(8) 0.3974(4) 0.0802(3) 0.0401(17) Uani 1 1 d . . . . .
H10A H 0.4232 0.4034 0.0626 0.060 Uiso 1 1 calc GR . . . .
C77 C 0.6062(11) 0.3752(6) 0.0331(5) 0.037(2) Uani 1 1 d . . . . .
H77A H 0.6225 0.4130 -0.0066 0.056 Uiso 1 1 calc GR . . . .
H77B H 0.5901 0.3234 0.0215 0.056 Uiso 1 1 calc GR . . . .
H77C H 0.6861 0.3740 0.0521 0.056 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O1 1.924(5) . ?
Cr1 O2 1.907(6) . ?
Cr1 N1 2.003(6) . ?
Cr1 N2 2.054(6) . ?
Cr1 N3 2.003(6) . ?
Cr1 N4 2.047(7) . ?
O1 C1 1.299(9) . ?
O2 C20 1.288(10) . ?
N1 C11 1.330(10) . ?
N1 C14 1.478(8) . ?
N2 C15 1.355(10) . ?
N2 C19 1.334(10) . ?
N3 C30 1.321(11) . ?
N3 C52 1.470(10) . ?
N4 C53 1.344(10) . ?
N4 C57 1.341(11) . ?
C1 C2 1.441(9) . ?
C1 C12 1.420(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.330(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.433(11) . ?
C4 C5 1.420(11) . ?
C4 C13 1.415(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.397(12) . ?
C8 C9 1.430(10) . ?
C8 C13 1.421(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.353(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.451(11) . ?
C11 C12 1.460(9) . ?
C12 C13 1.434(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.510(11) . ?
C15 C16 1.387(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.363(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.396(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.416(11) . ?
C20 C31 1.441(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.344(12) . ?
C22 H22 0.9300 . ?
C22 C23 1.428(10) . ?
C23 C24 1.403(12) . ?
C23 C32 1.407(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.374(12) . ?
C27 C28 1.421(11) . ?
C27 C32 1.433(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.342(12) . ?
C29 H29 0.9300 . ?
C29 C30 1.451(10) . ?
C30 C31 1.455(11) . ?
C31 C32 1.433(12) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.495(12) . ?
C53 C54 1.394(12) . ?
C54 H54 0.9300 . ?
C54 C55 1.366(12) . ?
C55 H55 0.9300 . ?
C55 C56 1.403(12) . ?
C56 H56 0.9300 . ?
C56 C57 1.351(12) . ?
C57 H57 0.9300 . ?
Cr2 O3 1.924(6) . ?
Cr2 O4 1.912(5) . ?
Cr2 N5 2.011(6) . ?
Cr2 N6 2.053(7) . ?
Cr2 N7 2.009(6) . ?
Cr2 N8 2.055(6) . ?
O3 C33 1.294(9) . ?
O4 C58 1.306(8) . ?
N5 C43 1.333(10) . ?
N5 C46 1.464(11) . ?
N6 C47 1.336(11) . ?
N6 C51 1.364(10) . ?
N7 C68 1.328(9) . ?
N7 C71 1.479(9) . ?
N8 C72 1.329(10) . ?
N8 C76 1.366(9) . ?
C33 C34 1.437(12) . ?
C33 C44 1.423(11) . ?
C34 H34 0.9300 . ?
C34 C35 1.372(11) . ?
C35 H35 0.9300 . ?
C35 C36 1.428(11) . ?
C36 C37 1.413(11) . ?
C36 C45 1.417(13) . ?
C37 H37 0.9300 . ?
C37 C38 1.394(12) . ?
C38 H38 0.9300 . ?
C38 C39 1.381(13) . ?
C39 H39 0.9300 . ?
C39 C40 1.399(12) . ?
C40 C41 1.436(13) . ?
C40 C45 1.421(11) . ?
C41 H41 0.9300 . ?
C41 C42 1.348(12) . ?
C42 H42 0.9300 . ?
C42 C43 1.463(10) . ?
C43 C44 1.449(12) . ?
C44 C45 1.436(11) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.510(12) . ?
C47 C48 1.404(13) . ?
C48 H48 0.9300 . ?
C48 C49 1.377(12) . ?
C49 H49 0.9300 . ?
C49 C50 1.400(12) . ?
C50 H50 0.9300 . ?
C50 C51 1.353(13) . ?
C51 H51 0.9300 . ?
C58 C59 1.427(10) . ?
C58 C69 1.430(11) . ?
C59 H59 0.9300 . ?
C59 C60 1.355(10) . ?
C60 H60 0.9300 . ?
C60 C61 1.425(11) . ?
C61 C62 1.417(10) . ?
C61 C70 1.410(10) . ?
C62 H62 0.9300 . ?
C62 C63 1.375(12) . ?
C63 H63 0.9300 . ?
C63 C64 1.378(11) . ?
C64 H64 0.9300 . ?
C64 C65 1.393(10) . ?
C65 C66 1.432(10) . ?
C65 C70 1.412(10) . ?
C66 H66 0.9300 . ?
C66 C67 1.347(10) . ?
C67 H67 0.9300 . ?
C67 C68 1.455(10) . ?
C68 C69 1.429(10) . ?
C69 C70 1.450(10) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.504(9) . ?
C72 C73 1.402(11) . ?
C73 H73 0.9300 . ?
C73 C74 1.376(10) . ?
C74 H74 0.9300 . ?
C74 C75 1.388(12) . ?
C75 H75 0.9300 . ?
C75 C76 1.370(11) . ?
C76 H76 0.9300 . ?
O5 H5A 0.98(10) . ?
O5 C80 1.418(10) . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C80 H80A 0.9600 . ?
O6 H6A 0.8501 . ?
O6 H6B 0.8498 . ?
O7 H7A 0.8677 . ?
O7 C79 1.405(12) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
O8 H8 0.8200 . ?
O8 C78 1.424(10) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
O9 H9A 0.8496 . ?
O9 H9B 0.8504 . ?
O10 H10A 0.8200 . ?
O10 C77 1.400(12) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cr1 N1 90.0(2) . . ?
O1 Cr1 N2 172.3(2) . . ?
O1 Cr1 N3 93.5(2) . . ?
O1 Cr1 N4 90.5(2) . . ?
O2 Cr1 O1 91.8(2) . . ?
O2 Cr1 N1 94.3(3) . . ?
O2 Cr1 N2 91.3(3) . . ?
O2 Cr1 N3 89.8(3) . . ?
O2 Cr1 N4 172.0(2) . . ?
N1 Cr1 N2 82.7(2) . . ?
N1 Cr1 N3 174.5(3) . . ?
N1 Cr1 N4 93.4(3) . . ?
N3 Cr1 N2 93.6(2) . . ?
N3 Cr1 N4 82.4(3) . . ?
N4 Cr1 N2 87.4(3) . . ?
C1 O1 Cr1 130.1(4) . . ?
C20 O2 Cr1 131.8(5) . . ?
C11 N1 Cr1 129.2(5) . . ?
C11 N1 C14 116.4(6) . . ?
C14 N1 Cr1 114.3(5) . . ?
C15 N2 Cr1 114.0(5) . . ?
C19 N2 Cr1 127.9(5) . . ?
C19 N2 C15 118.0(6) . . ?
C30 N3 Cr1 128.6(5) . . ?
C30 N3 C52 117.7(6) . . ?
C52 N3 Cr1 113.7(5) . . ?
C53 N4 Cr1 114.3(6) . . ?
C57 N4 Cr1 127.4(6) . . ?
C57 N4 C53 118.3(7) . . ?
O1 C1 C2 115.1(6) . . ?
O1 C1 C12 125.6(6) . . ?
C12 C1 C2 119.3(6) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.0(7) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(7) . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.7(7) . . ?
C13 C4 C3 118.7(7) . . ?
C13 C4 C5 120.6(7) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(7) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.5(8) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(7) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 121.0(7) . . ?
C7 C8 C13 121.0(7) . . ?
C13 C8 C9 118.0(7) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 C8 122.5(7) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(7) . . ?
C11 C10 H10 119.3 . . ?
N1 C11 C10 120.2(6) . . ?
N1 C11 C12 121.8(7) . . ?
C10 C11 C12 117.9(7) . . ?
C1 C12 C11 123.3(7) . . ?
C1 C12 C13 118.0(6) . . ?
C13 C12 C11 118.7(6) . . ?
C4 C13 C8 117.5(7) . . ?
C4 C13 C12 121.1(7) . . ?
C8 C13 C12 121.4(7) . . ?
N1 C14 H14A 109.4 . . ?
N1 C14 H14B 109.4 . . ?
N1 C14 C15 111.3(6) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
N2 C15 C14 117.4(6) . . ?
N2 C15 C16 121.9(7) . . ?
C16 C15 C14 120.6(7) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(7) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(7) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.9 . . ?
C17 C18 C19 118.2(8) . . ?
C19 C18 H18 120.9 . . ?
N2 C19 C18 122.8(7) . . ?
N2 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
O2 C20 C21 117.2(6) . . ?
O2 C20 C31 124.0(8) . . ?
C21 C20 C31 118.8(7) . . ?
C20 C21 H21 118.2 . . ?
C22 C21 C20 123.5(7) . . ?
C22 C21 H21 118.2 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.7(8) . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.6(8) . . ?
C24 C23 C32 120.5(7) . . ?
C32 C23 C22 118.9(8) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 120.9(8) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.8(8) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 118.9 . . ?
C27 C26 C25 122.2(7) . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C28 122.8(7) . . ?
C26 C27 C32 119.9(7) . . ?
C28 C27 C32 117.2(7) . . ?
C27 C28 H28 118.0 . . ?
C29 C28 C27 124.0(7) . . ?
C29 C28 H28 118.0 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.4(8) . . ?
C30 C29 H29 119.3 . . ?
N3 C30 C29 120.4(7) . . ?
N3 C30 C31 122.8(6) . . ?
C29 C30 C31 116.8(7) . . ?
C20 C31 C30 122.8(7) . . ?
C32 C31 C20 117.1(7) . . ?
C32 C31 C30 120.1(7) . . ?
C23 C32 C27 117.6(7) . . ?
C23 C32 C31 121.9(7) . . ?
C31 C32 C27 120.4(7) . . ?
N3 C52 H52A 109.2 . . ?
N3 C52 H52B 109.2 . . ?
N3 C52 C53 112.1(6) . . ?
H52A C52 H52B 107.9 . . ?
C53 C52 H52A 109.2 . . ?
C53 C52 H52B 109.2 . . ?
N4 C53 C52 117.2(7) . . ?
N4 C53 C54 121.5(7) . . ?
C54 C53 C52 121.2(7) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 119.0(7) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 H55 120.4 . . ?
C54 C55 C56 119.3(8) . . ?
C56 C55 H55 120.4 . . ?
C55 C56 H56 120.9 . . ?
C57 C56 C55 118.1(8) . . ?
C57 C56 H56 120.9 . . ?
N4 C57 C56 123.7(7) . . ?
N4 C57 H57 118.1 . . ?
C56 C57 H57 118.1 . . ?
O3 Cr2 N5 89.9(3) . . ?
O3 Cr2 N6 171.9(2) . . ?
O3 Cr2 N7 93.4(3) . . ?
O3 Cr2 N8 90.5(2) . . ?
O4 Cr2 O3 92.2(2) . . ?
O4 Cr2 N5 93.7(2) . . ?
O4 Cr2 N6 90.8(2) . . ?
O4 Cr2 N7 90.0(2) . . ?
O4 Cr2 N8 171.5(2) . . ?
N5 Cr2 N6 82.5(3) . . ?
N5 Cr2 N8 94.3(2) . . ?
N6 Cr2 N8 87.7(3) . . ?
N7 Cr2 N5 174.9(3) . . ?
N7 Cr2 N6 94.1(3) . . ?
N7 Cr2 N8 81.8(2) . . ?
C33 O3 Cr2 130.2(5) . . ?
C58 O4 Cr2 130.8(5) . . ?
C43 N5 Cr2 128.2(6) . . ?
C43 N5 C46 117.8(6) . . ?
C46 N5 Cr2 114.0(5) . . ?
C47 N6 Cr2 114.1(5) . . ?
C47 N6 C51 117.4(8) . . ?
C51 N6 Cr2 128.6(6) . . ?
C68 N7 Cr2 127.7(5) . . ?
C68 N7 C71 118.0(6) . . ?
C71 N7 Cr2 114.2(4) . . ?
C72 N8 Cr2 114.9(5) . . ?
C72 N8 C76 119.4(7) . . ?
C76 N8 Cr2 125.7(6) . . ?
O3 C33 C34 115.0(7) . . ?
O3 C33 C44 126.1(8) . . ?
C44 C33 C34 118.9(7) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 C33 122.6(8) . . ?
C35 C34 H34 118.7 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(8) . . ?
C36 C35 H35 120.2 . . ?
C37 C36 C35 120.5(8) . . ?
C37 C36 C45 120.6(8) . . ?
C45 C36 C35 118.9(7) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(8) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(8) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.0(8) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 C41 120.6(8) . . ?
C39 C40 C45 120.8(8) . . ?
C45 C40 C41 118.6(7) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.0(7) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 H42 119.2 . . ?
C41 C42 C43 121.7(8) . . ?
C43 C42 H42 119.2 . . ?
N5 C43 C42 119.5(8) . . ?
N5 C43 C44 123.0(7) . . ?
C44 C43 C42 117.4(7) . . ?
C33 C44 C43 122.3(7) . . ?
C33 C44 C45 118.0(8) . . ?
C45 C44 C43 119.7(7) . . ?
C36 C45 C40 117.5(7) . . ?
C36 C45 C44 121.9(7) . . ?
C40 C45 C44 120.6(8) . . ?
N5 C46 H46A 109.3 . . ?
N5 C46 H46B 109.3 . . ?
N5 C46 C47 111.5(6) . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
N6 C47 C46 117.9(8) . . ?
N6 C47 C48 122.7(8) . . ?
C48 C47 C46 119.5(7) . . ?
C47 C48 H48 120.7 . . ?
C49 C48 C47 118.5(8) . . ?
C49 C48 H48 120.7 . . ?
C48 C49 H49 120.5 . . ?
C48 C49 C50 119.0(9) . . ?
C50 C49 H49 120.5 . . ?
C49 C50 H50 120.6 . . ?
C51 C50 C49 118.9(8) . . ?
C51 C50 H50 120.6 . . ?
N6 C51 H51 118.3 . . ?
C50 C51 N6 123.5(8) . . ?
C50 C51 H51 118.3 . . ?
O4 C58 C59 115.3(7) . . ?
O4 C58 C69 124.6(7) . . ?
C59 C58 C69 120.0(6) . . ?
C58 C59 H59 118.8 . . ?
C60 C59 C58 122.4(7) . . ?
C60 C59 H59 118.8 . . ?
C59 C60 H60 120.2 . . ?
C59 C60 C61 119.6(7) . . ?
C61 C60 H60 120.2 . . ?
C62 C61 C60 120.5(7) . . ?
C70 C61 C60 119.9(6) . . ?
C70 C61 C62 119.5(7) . . ?
C61 C62 H62 119.3 . . ?
C63 C62 C61 121.4(7) . . ?
C63 C62 H62 119.3 . . ?
C62 C63 H63 120.4 . . ?
C62 C63 C64 119.2(7) . . ?
C64 C63 H63 120.4 . . ?
C63 C64 H64 119.4 . . ?
C63 C64 C65 121.2(7) . . ?
C65 C64 H64 119.4 . . ?
C64 C65 C66 121.5(7) . . ?
C64 C65 C70 120.7(7) . . ?
C70 C65 C66 117.8(6) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 C65 121.8(7) . . ?
C67 C66 H66 119.1 . . ?
C66 C67 H67 118.4 . . ?
C66 C67 C68 123.1(7) . . ?
C68 C67 H67 118.4 . . ?
N7 C68 C67 120.1(6) . . ?
N7 C68 C69 123.9(7) . . ?
C69 C68 C67 116.1(6) . . ?
C58 C69 C70 116.8(6) . . ?
C68 C69 C58 122.9(6) . . ?
C68 C69 C70 120.3(7) . . ?
C61 C70 C65 118.0(6) . . ?
C61 C70 C69 121.2(7) . . ?
C65 C70 C69 120.8(7) . . ?
N7 C71 H71A 109.5 . . ?
N7 C71 H71B 109.5 . . ?
N7 C71 C72 110.9(6) . . ?
H71A C71 H71B 108.1 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
N8 C72 C71 117.7(6) . . ?
N8 C72 C73 121.5(6) . . ?
C73 C72 C71 120.8(7) . . ?
C72 C73 H73 120.6 . . ?
C74 C73 C72 118.9(8) . . ?
C74 C73 H73 120.6 . . ?
C73 C74 H74 120.2 . . ?
C73 C74 C75 119.5(7) . . ?
C75 C74 H74 120.2 . . ?
C74 C75 H75 120.5 . . ?
C76 C75 C74 119.0(7) . . ?
C76 C75 H75 120.5 . . ?
N8 C76 C75 121.7(8) . . ?
N8 C76 H76 119.2 . . ?
C75 C76 H76 119.2 . . ?
C80 O5 H5A 108(6) . . ?
O5 C80 H80B 109.5 . . ?
O5 C80 H80C 109.5 . . ?
O5 C80 H80A 109.5 . . ?
H80B C80 H80C 109.5 . . ?
H80B C80 H80A 109.5 . . ?
H80C C80 H80A 109.5 . . ?
H6A O6 H6B 104.5 . . ?
C79 O7 H7A 111.8 . . ?
O7 C79 H79A 109.5 . . ?
O7 C79 H79B 109.5 . . ?
O7 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 O8 H8 109.5 . . ?
O8 C78 H78A 109.5 . . ?
O8 C78 H78B 109.5 . . ?
O8 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
H9A O9 H9B 104.5 . . ?
C77 O10 H10A 109.5 . . ?
O10 C77 H77A 109.5 . . ?
O10 C77 H77B 109.5 . . ?
O10 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?

_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_soumi_191019
_audit_block_doi                 10.5517/ccdc.csd.cc25hnx8
_database_code_depnum_ccdc_archive 'CCDC 2011060'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D0CC05348A 2020
loop_
_audit_author_name
_audit_author_address
'Arpan Das'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2020-06-21 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H26 Cr N4 O2'
_chemical_formula_sum            'C38 H26 Cr N4 O2'
_chemical_formula_weight         622.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cr Cl Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.78070(10)
_cell_length_b                   25.3182(3)
_cell_length_c                   29.7149(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6605.96(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13306
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      66.1980
_cell_measurement_theta_min      2.9670
_shelx_estimated_absorpt_T_max   0.743
_shelx_estimated_absorpt_T_min   0.571
_exptl_absorpt_coefficient_mu    3.153
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull blackish red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37306
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.209
_diffrn_reflns_theta_max         66.209
_diffrn_reflns_theta_min         2.974
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9160
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  82.00   1.00    1.00    --   26.46 -99.00 120.00   81
  2  ω      1.00  82.00   1.00    1.00    --   26.46 -99.00 -90.00   81
  3  ω     57.00 121.00   1.00    1.00    --   26.46 178.00 120.00   64
  4  ω      1.00  82.00   1.00    1.00    --   26.46 -99.00-180.00   81
  5  ω    100.00 153.00   1.00   10.00    --   67.23 111.00  60.00   53
  6  ω    100.00 153.00   1.00   10.00    --   67.23 111.00-150.00   53
  7  ω    100.00 153.00   1.00   10.00    --   67.23 111.00 -30.00   53
  8  ω     96.00 151.00   1.00   10.00    --   67.23  78.00  79.00   55
  9  ω    100.00 153.00   1.00   10.00    --   67.23 111.00 150.00   53
 10  ω     57.00 150.00   1.00   10.00    --   67.23 178.00   0.00   93
 11  ω     21.00 113.00   1.00   24.00    --  108.00-104.00 -60.00   92
 12  ω     58.00 178.00   1.00   24.00    --  108.00  43.00-150.00  120
 13  ω     21.00 113.00   1.00   24.00    --  108.00-104.00  60.00   92
 14  ω     65.00 178.00   1.00   24.00    --  108.00  77.00 -30.00  113
 15  ω    101.00 178.00   1.00   24.00    --  108.00 104.00 150.00   77
 16  ω     21.00 113.00   1.00   24.00    --  108.00-104.00   0.00   92
 17  ω     29.00 145.00   1.00   24.00    --  108.00 -65.00-120.00  116
 18  ω    101.00 178.00   1.00   24.00    --  108.00 104.00 -60.00   77
 19  ω     19.00 178.00   1.00   24.00    --  108.00 -11.00 -60.00  159
 20  ω    -29.00 108.00   1.00    1.00    --   26.46  38.00 -90.00  137
 21  ω    -17.00 111.00   1.00    1.00    --   26.46  77.00 -60.00  128
 22  ω    -11.00 102.00   1.00    1.00    --   26.46  57.00 150.00  113
 23  ω    -11.00 102.00   1.00    1.00    --   26.46  57.00  60.00  113
 24  ω     20.00 147.00   1.00   10.00    --   67.23  45.00 150.00  127
 25  ω     30.00 144.00   1.00   10.00    --   67.23  61.00  30.00  114
 26  ω     22.00 146.00   1.00   10.00    --   67.23  47.00 -61.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0741229000
_diffrn_orient_matrix_UB_12      0.0489843000
_diffrn_orient_matrix_UB_13      0.0216137000
_diffrn_orient_matrix_UB_21      -0.1541049000
_diffrn_orient_matrix_UB_22      0.0152664000
_diffrn_orient_matrix_UB_23      0.0210711000
_diffrn_orient_matrix_UB_31      0.0390309000
_diffrn_orient_matrix_UB_32      -0.0327303000
_diffrn_orient_matrix_UB_33      0.0421565000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5017
_reflns_number_total             5789
_reflns_odcompleteness_completeness 98.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5789
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0870P)²+0.2517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1229
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C34(H34), C35(H35)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr01 Cr 0.65070(3) 0.55532(2) 0.63915(2) 0.04568(12) Uani 1 1 d . . . . .
O1 O 0.56990(16) 0.61584(5) 0.60874(4) 0.0575(3) Uani 1 1 d . . . . .
O2 O 0.45098(14) 0.52799(6) 0.64919(4) 0.0556(3) Uani 1 1 d . . . . .
N1 N 0.66542(17) 0.59642(7) 0.69645(5) 0.0531(4) Uani 1 1 d . . . . .
N2 N 0.73943(17) 0.49692(6) 0.68040(5) 0.0524(3) Uani 1 1 d . . . . .
N3 N 0.67250(16) 0.51096(6) 0.58418(5) 0.0481(3) Uani 1 1 d . . . . .
N4 N 0.87070(17) 0.57750(7) 0.62096(5) 0.0541(4) Uani 1 1 d . . . . .
C1 C 0.5196(2) 0.66020(7) 0.62532(6) 0.0537(4) Uani 1 1 d . . . . .
C2 C 0.4475(3) 0.69459(8) 0.59412(7) 0.0652(5) Uani 1 1 d . . . . .
H2 H 0.4432 0.6845 0.5634 0.078 Uiso 1 1 calc R . . . .
C3 C 0.3847(3) 0.74117(9) 0.60660(9) 0.0745(6) Uani 1 1 d . . . . .
H3 H 0.3358 0.7627 0.5848 0.089 Uiso 1 1 calc R . . . .
C4 C 0.3917(3) 0.75787(8) 0.65208(9) 0.0698(5) Uani 1 1 d . . . . .
C5 C 0.3273(3) 0.80685(10) 0.66508(12) 0.0883(8) Uani 1 1 d . . . . .
H5 H 0.2763 0.8282 0.6435 0.106 Uiso 1 1 calc R . . . .
C6 C 0.3391(3) 0.82352(11) 0.70938(12) 0.0947(9) Uani 1 1 d . . . . .
H6 H 0.2934 0.8559 0.7183 0.114 Uiso 1 1 calc R . . . .
C7 C 0.4155(3) 0.79394(10) 0.74034(10) 0.0878(8) Uani 1 1 d . . . . .
H7 H 0.4245 0.8066 0.7703 0.105 Uiso 1 1 calc R . . . .
C8 C 0.4814(3) 0.74517(8) 0.72887(8) 0.0703(6) Uani 1 1 d . . . . .
C9 C 0.5643(3) 0.71503(10) 0.76005(8) 0.0774(6) Uani 1 1 d . . . . .
H9 H 0.5775 0.7282 0.7897 0.093 Uiso 1 1 calc R . . . .
C10 C 0.6257(3) 0.66802(10) 0.74908(7) 0.0697(6) Uani 1 1 d . . . . .
H10 H 0.6823 0.6495 0.7713 0.084 Uiso 1 1 calc R . . . .
C11 C 0.6094(2) 0.64458(8) 0.70518(6) 0.0542(4) Uani 1 1 d . . . . .
C12 C 0.5309(2) 0.67559(7) 0.67150(6) 0.0540(4) Uani 1 1 d . . . . .
C13 C 0.4676(2) 0.72584(8) 0.68386(7) 0.0599(5) Uani 1 1 d . . . . .
C14 C 0.7538(3) 0.57040(9) 0.73175(6) 0.0631(5) Uani 1 1 d . . . . .
H14A H 0.6941 0.5703 0.7600 0.076 Uiso 1 1 calc R . . . .
H14B H 0.8484 0.5907 0.7372 0.076 Uiso 1 1 calc R . . . .
C15 C 0.7942(2) 0.51517(8) 0.71959(6) 0.0561(4) Uani 1 1 d . . . . .
C16 C 0.8800(3) 0.48330(11) 0.74821(7) 0.0684(6) Uani 1 1 d . . . . .
H16 H 0.9254 0.4976 0.7745 0.082 Uiso 1 1 calc R . . . .
C17 C 0.8978(3) 0.43079(11) 0.73772(8) 0.0758(6) Uani 1 1 d . . . . .
H17 H 0.9559 0.4084 0.7568 0.091 Uiso 1 1 calc R . . . .
C18 C 0.8308(3) 0.41080(10) 0.69935(8) 0.0717(6) Uani 1 1 d . . . . .
H18 H 0.8370 0.3742 0.6925 0.086 Uiso 1 1 calc R . . . .
C19 C 0.7548(2) 0.44508(8) 0.67123(7) 0.0594(5) Uani 1 1 d . . . . .
H19 H 0.7114 0.4316 0.6443 0.071 Uiso 1 1 calc R . . . .
C20 C 0.9621(3) 0.61317(10) 0.64135(7) 0.0680(6) Uani 1 1 d . . . . .
H20 H 0.9244 0.6314 0.6670 0.082 Uiso 1 1 calc R . . . .
C21 C 1.1066(3) 0.62417(11) 0.62672(9) 0.0792(7) Uani 1 1 d . . . . .
H21 H 1.1675 0.6496 0.6418 0.095 Uiso 1 1 calc R . . . .
C22 C 1.1621(3) 0.59764(12) 0.58971(10) 0.0838(7) Uani 1 1 d . . . . .
H22 H 1.2628 0.6038 0.5793 0.101 Uiso 1 1 calc R . . . .
C23 C 1.0693(3) 0.56211(10) 0.56816(8) 0.0761(6) Uani 1 1 d . . . . .
H23 H 1.1048 0.5439 0.5422 0.091 Uiso 1 1 calc R . . . .
C24 C 0.9235(2) 0.55278(8) 0.58437(7) 0.0560(4) Uani 1 1 d . . . . .
C25 C 0.8203(2) 0.51471(8) 0.56188(7) 0.0576(4) Uani 1 1 d . . . . .
H25A H 0.8048 0.5258 0.5303 0.069 Uiso 1 1 calc R . . . .
H25B H 0.8688 0.4794 0.5616 0.069 Uiso 1 1 calc R . . . .
C26 C 0.5697(2) 0.47826(7) 0.56548(6) 0.0501(4) Uani 1 1 d . . . . .
C27 C 0.6024(3) 0.45149(10) 0.52403(8) 0.0704(6) Uani 1 1 d . . . . .
H27 H 0.6988 0.4569 0.5103 0.084 Uiso 1 1 calc R . . . .
C28 C 0.5014(3) 0.41871(10) 0.50363(8) 0.0756(6) Uani 1 1 d . . . . .
H28 H 0.5278 0.4031 0.4756 0.091 Uiso 1 1 calc R . . . .
C29 C 0.3591(2) 0.40717(9) 0.52277(7) 0.0644(5) Uani 1 1 d . . . . .
C30 C 0.2567(3) 0.37256(10) 0.50188(9) 0.0824(7) Uani 1 1 d . . . . .
H30 H 0.2843 0.3563 0.4743 0.099 Uiso 1 1 calc R . . . .
C31 C 0.1183(3) 0.36178(11) 0.52043(10) 0.0878(8) Uani 1 1 d . . . . .
H31 H 0.0501 0.3383 0.5058 0.105 Uiso 1 1 calc R . . . .
C32 C 0.0775(3) 0.38519(11) 0.56064(10) 0.0833(7) Uani 1 1 d . . . . .
H32 H -0.0189 0.3774 0.5735 0.100 Uiso 1 1 calc R . . . .
C33 C 0.1757(2) 0.42020(9) 0.58287(8) 0.0656(5) Uani 1 1 d . . . . .
C34 C 0.1353(3) 0.44436(11) 0.62402(9) 0.0768(7) Uani 1 1 d . . . . .
H34 H 0.0404 0.4359 0.6376 0.092 Uiso 1 1 calc R . . . .
C35 C 0.2287(2) 0.47910(11) 0.64445(7) 0.0685(6) Uani 1 1 d . . . . .
H35 H 0.1967 0.4949 0.6719 0.082 Uiso 1 1 calc R . . . .
C36 C 0.3737(2) 0.49301(8) 0.62650(6) 0.0518(4) Uani 1 1 d . . . . .
C37 C 0.4231(2) 0.46836(7) 0.58593(6) 0.0494(4) Uani 1 1 d . . . . .
C38 C 0.3202(2) 0.43225(8) 0.56403(7) 0.0557(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr01 O1 1.9152(13) . ?
Cr01 O2 1.9088(13) . ?
Cr01 N1 1.9999(15) . ?
Cr01 N2 2.0727(16) . ?
Cr01 N3 1.9912(14) . ?
Cr01 N4 2.0830(16) . ?
O1 C1 1.304(2) . ?
O2 C36 1.304(2) . ?
N1 C11 1.340(3) . ?
N1 C14 1.462(3) . ?
N2 C15 1.342(2) . ?
N2 C19 1.347(2) . ?
N3 C25 1.460(2) . ?
N3 C26 1.345(2) . ?
N4 C20 1.351(3) . ?
N4 C24 1.337(2) . ?
C1 C2 1.420(3) . ?
C1 C12 1.430(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.354(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.417(3) . ?
C4 C5 1.416(3) . ?
C4 C13 1.412(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.363(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.405(3) . ?
C8 C9 1.404(4) . ?
C8 C13 1.429(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.347(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.440(3) . ?
C11 C12 1.447(3) . ?
C12 C13 1.436(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.487(3) . ?
C15 C16 1.394(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.370(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(3) . ?
C24 C25 1.482(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.435(3) . ?
C26 C37 1.445(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.357(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.404(3) . ?
C29 C30 1.400(3) . ?
C29 C38 1.422(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.362(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.402(3) . ?
C33 C34 1.412(4) . ?
C33 C38 1.420(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.347(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.424(3) . ?
C36 C37 1.425(3) . ?
C37 C38 1.441(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
O1 Cr01 N1 90.53(6) . . ?
O1 Cr01 N2 171.51(6) . . ?
O1 Cr01 N3 95.74(6) . . ?
O1 Cr01 N4 90.31(7) . . ?
O2 Cr01 O1 91.34(6) . . ?
O2 Cr01 N1 96.59(6) . . ?
O2 Cr01 N2 89.67(6) . . ?
O2 Cr01 N3 90.70(6) . . ?
O2 Cr01 N4 172.04(6) . . ?
N1 Cr01 N2 80.99(6) . . ?
N1 Cr01 N4 91.18(6) . . ?
N2 Cr01 N4 89.84(6) . . ?
N3 Cr01 N1 170.28(7) . . ?
N3 Cr01 N2 92.68(6) . . ?
N3 Cr01 N4 81.38(6) . . ?
C1 O1 Cr01 129.55(12) . . ?
C36 O2 Cr01 130.06(11) . . ?
C11 N1 Cr01 127.92(13) . . ?
C11 N1 C14 117.78(16) . . ?
C14 N1 Cr01 114.25(13) . . ?
C15 N2 Cr01 113.72(13) . . ?
C15 N2 C19 118.38(17) . . ?
C19 N2 Cr01 127.80(13) . . ?
C25 N3 Cr01 114.90(12) . . ?
C26 N3 Cr01 128.42(12) . . ?
C26 N3 C25 116.68(14) . . ?
C20 N4 Cr01 127.91(14) . . ?
C24 N4 Cr01 113.95(13) . . ?
C24 N4 C20 118.14(17) . . ?
O1 C1 C2 115.62(17) . . ?
O1 C1 C12 125.02(18) . . ?
C2 C1 C12 119.35(17) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.5(2) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.3(3) . . ?
C13 C4 C3 119.1(2) . . ?
C13 C4 C5 120.6(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.4(3) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C13 119.5(3) . . ?
C9 C8 C7 122.1(2) . . ?
C9 C8 C13 118.4(2) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.9(2) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 118.5 . . ?
C9 C10 C11 122.9(2) . . ?
C11 C10 H10 118.5 . . ?
N1 C11 C10 120.91(19) . . ?
N1 C11 C12 122.33(16) . . ?
C10 C11 C12 116.76(19) . . ?
C1 C12 C11 123.30(17) . . ?
C1 C12 C13 117.38(18) . . ?
C13 C12 C11 119.23(17) . . ?
C4 C13 C8 118.0(2) . . ?
C4 C13 C12 121.37(19) . . ?
C8 C13 C12 120.7(2) . . ?
N1 C14 H14A 109.2 . . ?
N1 C14 H14B 109.2 . . ?
N1 C14 C15 112.08(15) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
N2 C15 C14 116.71(17) . . ?
N2 C15 C16 121.6(2) . . ?
C16 C15 C14 121.66(18) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.9(2) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(2) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.5(2) . . ?
C19 C18 H18 120.8 . . ?
N2 C19 C18 122.6(2) . . ?
N2 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
N4 C20 H20 118.5 . . ?
N4 C20 C21 122.9(2) . . ?
C21 C20 H20 118.5 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.8(2) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(2) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
N4 C24 C23 121.47(19) . . ?
N4 C24 C25 117.34(17) . . ?
C23 C24 C25 121.19(18) . . ?
N3 C25 C24 112.38(15) . . ?
N3 C25 H25A 109.1 . . ?
N3 C25 H25B 109.1 . . ?
C24 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
N3 C26 C27 120.73(17) . . ?
N3 C26 C37 122.06(15) . . ?
C27 C26 C37 117.21(17) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 C26 122.8(2) . . ?
C28 C27 H27 118.6 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.9(2) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 C38 118.04(19) . . ?
C30 C29 C28 121.5(2) . . ?
C30 C29 C38 120.5(2) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.3(2) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.7(2) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.3(2) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C34 121.8(2) . . ?
C32 C33 C38 120.0(2) . . ?
C34 C33 C38 118.20(19) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.3(2) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 H35 118.8 . . ?
C34 C35 C36 122.5(2) . . ?
C36 C35 H35 118.8 . . ?
O2 C36 C35 116.06(17) . . ?
O2 C36 C37 125.21(16) . . ?
C35 C36 C37 118.73(18) . . ?
C36 C37 C26 123.43(16) . . ?
C36 C37 C38 117.98(17) . . ?
C38 C37 C26 118.59(16) . . ?
C29 C38 C37 121.49(18) . . ?
C33 C38 C29 117.29(19) . . ?
C33 C38 C37 121.23(19) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.099 0.250 0.500 362.9 84.4 ?
2 -0.622 0.250 1.000 362.9 84.4 ?
3 -0.423 0.750 0.000 362.9 84.4 ?
4 -0.396 0.750 0.500 362.9 84.4 ?

_olex2_date_sample_data_collection 2019-10-19
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.916
_oxdiff_exptl_absorpt_empirical_full_min 0.729
