# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_S18001
_database_code_depnum_ccdc_archive 'CCDC 1848665'
_audit_update_record             
;
2018-06-11 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;
_audit_creation_date             2018-03-27
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 's18001 in C2/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   30.214(13)
_cell_length_b                   10.381(4)
_cell_length_c                   23.797(10)
_cell_angle_alpha                90
_cell_angle_beta                 113.791(5)
_cell_angle_gamma                90
_cell_volume                     6830(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C -0.0001 0.0005 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0005 0.0010 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0017 0.0018 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cr 0.1622 0.2225 10.6406 6.1038 7.3537 0.3920 3.3240 20.2626 1.4922 98.7399
1.1832 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C27 H41 Cr1 N8 O9 
# Dc =      1.31 Fooo =   2840.00 Mu =      3.94 M =    673.67
# Found Formula = C27 H41 Cr1 N8 O9 
# Dc =      1.31 FOOO =   2840.00 Mu =      3.94 M =    673.67

_chemical_formula_sum            'C27 H41 Cr1 N8 O9'
_chemical_formula_moiety         'C27 H41 Cr1 N8 O9'
_chemical_compound_source        ?
_chemical_formula_weight         673.67


_cell_measurement_reflns_used    9300
_cell_measurement_theta_min      2
_cell_measurement_theta_max      14
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_max          0.060

_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2840
_exptl_absorpt_coefficient_mu    0.101

# Sheldrick geometric approximatio 0.99 0.99 
# No experimental values of Tmin/max available 
_diffrn_detector                 'Pilatus1M(CdTe) pixel array detector'
_diffrn_detector_type            'CMOS pixel array detector'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_T_max  0.99
_diffrn_radiation_wavelength     0.41328
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  'silicon  1 1 1 and 3 1 1'
_diffrn_measurement_device       'huber three-circle diffractometer'
_diffrn_measurement_device_type  'Pilatus1M(CdTe) pixel array detector'
_diffrn_measurement_method       'φ scans'
# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            26934
_reflns_number_total             5931
_diffrn_reflns_av_R_equivalents  0.067
# Number of reflections without Friedels Law is 22007 
# Number of reflections with Friedels Law is 5931 
# Theoretical number of reflections is about 40723 


_diffrn_reflns_theta_min         1.079
_diffrn_reflns_theta_max         15.554
_diffrn_measured_fraction_theta_max 0.515

_diffrn_reflns_theta_full        11.977
_diffrn_measured_fraction_theta_full 0.519


_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_reflns_limit_h_min              -39
_reflns_limit_h_max              35
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              30

_oxford_diffrn_Wilson_B_factor   2.82
_oxford_diffrn_Wilson_scale      649.66

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.15
_refine_diff_density_max         2.33


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         5908
_refine_ls_number_restraints     90
_refine_ls_number_parameters     432
_oxford_refine_ls_R_factor_ref   0.1538
_refine_ls_wR_factor_ref         0.3578
_refine_ls_goodness_of_fit_ref   0.9998
_refine_ls_shift/su_max          0.0174473
_refine_ls_shift/su_mean         0.0010238


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5909
_refine_ls_R_factor_all          0.1539
_refine_ls_wR_factor_all         0.3578

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4254
_refine_ls_R_factor_gt           0.1283
_refine_ls_wR_factor_gt          0.3321

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 17.7 26.8 12.0 2.72 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cr1 Cr 0.40338(4) 0.24911(13) 0.45859(5) 0.0335 1.0000 Uani . . . . . .
O1 O 0.2996(2) 0.2339(9) 0.4156(4) 0.0737 1.0000 Uani . . . . . .
O2 O 0.41693(18) 0.1250(7) 0.5288(2) 0.0449 1.0000 Uani . . . . . .
O3 O 0.4079(3) 0.0374(10) 0.6049(4) 0.0732 1.0000 Uani . . . . . .
O4 O 0.3677(3) 0.2125(9) 0.5658(4) 0.0657 1.0000 Uani . . . . . .
O5 O 0.40833(18) 0.3733(6) 0.3970(2) 0.0397 1.0000 Uani . . . . . .
O6 O 0.3899(3) 0.4615(10) 0.3086(3) 0.0719 1.0000 Uani . . . . . .
O7 O 0.3487(3) 0.2939(10) 0.3164(3) 0.0740 1.0000 Uani . . . . . .
O8 O 0.3050(7) 0.497(2) 0.5056(11) 0.036(6) 0.23(3) Uiso D . P 1 1 .
O9 O 0.29464(17) -0.0015(8) 0.3252(3) 0.0644 1.0000 Uani D . . . . .
O81 O 0.3038(2) 0.4980(9) 0.4861(4) 0.0527 0.77(3) Uani D U P 1 2 .
N1 N 0.40254(19) 0.4809(7) 0.5472(3) 0.0361 1.0000 Uani D . . . . .
N2 N 0.42380(18) 0.3999(7) 0.5211(2) 0.0321 1.0000 Uani . . . . . .
N3 N 0.47839(18) 0.2506(7) 0.4916(2) 0.0309 1.0000 Uani . . . . . .
N4 N 0.41883(19) 0.1024(7) 0.4102(2) 0.0325 1.0000 Uani D . . . . .
N5 N 0.3934(2) 0.0290(8) 0.3612(3) 0.0393 1.0000 Uani D . . . . .
N6 N 0.3412(2) 0.2432(8) 0.4320(3) 0.0478 1.0000 Uani . . . . . .
N7 N 0.3970(3) 0.1255(10) 0.5679(3) 0.0529 1.0000 Uani . . . . . .
N8 N 0.3808(3) 0.3773(9) 0.3389(3) 0.0518 1.0000 Uani . . . . . .
C1 C 0.4350(2) 0.5493(8) 0.5936(3) 0.0328 1.0000 Uani . . . . . .
C2 C 0.4807(3) 0.5149(8) 0.5986(3) 0.0363 1.0000 Uani . . . . . .
C3 C 0.4722(2) 0.4174(8) 0.5529(3) 0.0314 1.0000 Uani . . . . . .
C4 C 0.5040(2) 0.3339(8) 0.5349(3) 0.0290 1.0000 Uani . . . . . .
C5 C 0.5543(2) 0.3392(8) 0.5598(3) 0.0344 1.0000 Uani . . . . . .
C6 C 0.5772(2) 0.2463(10) 0.5384(4) 0.0458 1.0000 Uani . . . . . .
C7 C 0.5508(2) 0.1592(8) 0.4924(3) 0.0314 1.0000 Uani . . . . . .
C8 C 0.5009(2) 0.1635(7) 0.4697(3) 0.0285 1.0000 Uani . . . . . .
C9 C 0.4661(2) 0.0826(8) 0.4213(3) 0.0324 1.0000 Uani . . . . . .
C10 C 0.4706(3) -0.0001(9) 0.3790(4) 0.0394 1.0000 Uani . . . . . .
C11 C 0.4238(3) -0.0360(9) 0.3406(3) 0.0375 1.0000 Uani D . . . . .
C12 C 0.4204(3) 0.6379(9) 0.6340(3) 0.0395 1.0000 Uani . . . . . .
C13 C 0.3743(3) 0.7159(11) 0.5953(4) 0.0560 1.0000 Uani . . . . . .
C14 C 0.4118(4) 0.5541(12) 0.6821(4) 0.0587 1.0000 Uani . . . . . .
C15 C 0.4623(3) 0.7352(9) 0.6672(4) 0.0425 1.0000 Uani . . . . . .
C16 C 0.4040(3) -0.1128(10) 0.2810(4) 0.0478 1.0000 Uani . . . . . .
C17 C 0.3644(4) -0.2055(13) 0.2776(5) 0.0659 1.0000 Uani . . . . . .
C18 C 0.3829(5) -0.0146(15) 0.2285(5) 0.0819 1.0000 Uani . . . . . .
C19 C 0.4442(4) -0.1900(17) 0.2763(6) 0.0931 1.0000 Uani . . . . . .
C20 C 0.2838(2) -0.0942(11) 0.3631(5) 0.0767 1.0000 Uani D . . . . .
C21 C 0.2287(3) -0.0945(11) 0.3398(5) 0.0885 1.0000 Uani D . . . . .
C22 C 0.2154(2) 0.0348(12) 0.3153(5) 0.0821 1.0000 Uani D . . . . .
C23 C 0.2513(3) 0.0645(11) 0.2874(4) 0.0821 1.0000 Uani D . . . . .
C24 C 0.2843(10) 0.572(4) 0.4501(17) 0.12(3) 0.23(3) Uiso D . P 1 1 .
C25 C 0.2328(8) 0.523(3) 0.4176(12) 0.036(6) 0.23(3) Uiso D . P 1 1 .
C26 C 0.2209(7) 0.479(4) 0.4678(13) 0.036(6) 0.23(3) Uiso D . P 1 1 .
C27 C 0.2679(10) 0.422(4) 0.5128(13) 0.069(13) 0.23(3) Uiso D . P 1 1 .
C241 C 0.2912(4) 0.5676(15) 0.4295(6) 0.0793 0.77(3) Uani D U P 1 2 .
C251 C 0.2384(4) 0.5370(17) 0.3921(6) 0.0904 0.77(3) Uani D . P 1 2 .
C261 C 0.2196(3) 0.5135(15) 0.4386(9) 0.0713 0.77(3) Uani D U P 1 2 .
C271 C 0.2609(3) 0.4459(14) 0.4889(7) 0.0685 0.77(3) Uani D U P 1 2 .
H1 H 0.3716 0.4864 0.5341 0.0432 0.23(3) Uiso DR . P 1 1 .
H2 H 0.3647(11) 0.051(5) 0.3365(14) 0.046(2) 1.0000 Uiso D . . . . .
H11 H 0.3716 0.4864 0.5282 0.0432 0.77(3) Uiso DR . P 1 2 .
H21 H 0.5109 0.5477 0.6264 0.0434 1.0000 Uiso R . . . . .
H51 H 0.5720 0.4006 0.5901 0.0421 1.0000 Uiso R . . . . .
H61 H 0.6116 0.2445 0.5548 0.0532 1.0000 Uiso R . . . . .
H71 H 0.5669 0.0981 0.4776 0.0383 1.0000 Uiso R . . . . .
H101 H 0.4998 -0.0279 0.3767 0.0459 1.0000 Uiso R . . . . .
H131 H 0.3660 0.7706 0.6216 0.0672 1.0000 Uiso R . . . . .
H132 H 0.3801 0.7665 0.5657 0.0672 1.0000 Uiso R . . . . .
H133 H 0.3484 0.6577 0.5750 0.0672 1.0000 Uiso R . . . . .
H141 H 0.4026 0.6069 0.7082 0.0688 1.0000 Uiso R . . . . .
H142 H 0.4408 0.5093 0.7060 0.0688 1.0000 Uiso R . . . . .
H143 H 0.3869 0.4937 0.6616 0.0688 1.0000 Uiso R . . . . .
H151 H 0.4534 0.7911 0.6925 0.0514 1.0000 Uiso R . . . . .
H152 H 0.4907 0.6890 0.6919 0.0514 1.0000 Uiso R . . . . .
H153 H 0.4685 0.7845 0.6375 0.0514 1.0000 Uiso R . . . . .
H171 H 0.3531 -0.2519 0.2400 0.0754 1.0000 Uiso R . . . . .
H172 H 0.3762 -0.2643 0.3110 0.0754 1.0000 Uiso R . . . . .
H173 H 0.3386 -0.1567 0.2799 0.0754 1.0000 Uiso R . . . . .
H181 H 0.3703 -0.0581 0.1901 0.1104 1.0000 Uiso R . . . . .
H182 H 0.4078 0.0426 0.2296 0.1104 1.0000 Uiso R . . . . .
H183 H 0.3579 0.0329 0.2334 0.1104 1.0000 Uiso R . . . . .
H191 H 0.4321 -0.2381 0.2392 0.1146 1.0000 Uiso R . . . . .
H192 H 0.4689 -0.1334 0.2763 0.1146 1.0000 Uiso R . . . . .
H193 H 0.4571 -0.2473 0.3102 0.1146 1.0000 Uiso R . . . . .
H201 H 0.2978 -0.0695 0.4051 0.0912 1.0000 Uiso R . . . . .
H202 H 0.2958 -0.1763 0.3586 0.0912 1.0000 Uiso R . . . . .
H211 H 0.2193 -0.1101 0.3727 0.0968 1.0000 Uiso R . . . . .
H212 H 0.2152 -0.1587 0.3091 0.0968 1.0000 Uiso R . . . . .
H221 H 0.2176 0.0938 0.3469 0.1023 1.0000 Uiso R . . . . .
H222 H 0.1833 0.0345 0.2847 0.1023 1.0000 Uiso R . . . . .
H231 H 0.2559 0.1551 0.2882 0.1027 1.0000 Uiso R . . . . .
H232 H 0.2405 0.0345 0.2462 0.1027 1.0000 Uiso R . . . . .
H241 H 0.2844 0.6623 0.4566 0.1096 0.23(3) Uiso R . P 1 1 .
H242 H 0.3001 0.5540 0.4237 0.1096 0.23(3) Uiso R . P 1 1 .
H251 H 0.2106 0.5868 0.3941 0.0528 0.23(3) Uiso R . P 1 1 .
H252 H 0.2303 0.4493 0.3927 0.0528 0.23(3) Uiso R . P 1 1 .
H261 H 0.2121 0.5526 0.4847 0.0531 0.23(3) Uiso R . P 1 1 .
H262 H 0.1962 0.4155 0.4582 0.0531 0.23(3) Uiso R . P 1 1 .
H271 H 0.2725 0.4364 0.5543 0.0859 0.23(3) Uiso R . P 1 1 .
H272 H 0.2701 0.3328 0.5061 0.0859 0.23(3) Uiso R . P 1 1 .
H2411 H 0.2964 0.6573 0.4371 0.0852 0.77(3) Uiso R . P 1 2 .
H2412 H 0.3096 0.5381 0.4077 0.0852 0.77(3) Uiso R . P 1 2 .
H2511 H 0.2224 0.6086 0.3674 0.1082 0.77(3) Uiso R . P 1 2 .
H2512 H 0.2340 0.4632 0.3668 0.1082 0.77(3) Uiso R . P 1 2 .
H2611 H 0.2133 0.5923 0.4543 0.0829 0.77(3) Uiso R . P 1 2 .
H2612 H 0.1911 0.4624 0.4236 0.0829 0.77(3) Uiso R . P 1 2 .
H2711 H 0.2615 0.4615 0.5285 0.0770 0.77(3) Uiso R . P 1 2 .
H2712 H 0.2583 0.3559 0.4809 0.0770 0.77(3) Uiso R . P 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.04389(2)

loop_
_oxford_twin_element_scale_factors
0.747(4)
0.253(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 . O2 . 2.017(6) yes
Cr1 . O5 . 2.003(6) yes
Cr1 . N2 . 2.075(7) yes
Cr1 . N3 . 2.078(5) yes
Cr1 . N4 . 2.074(6) yes
Cr1 . N6 . 1.724(6) yes
O1 . N6 . 1.160(9) yes
O2 . N7 . 1.295(8) yes
O3 . N7 . 1.220(12) yes
O4 . N7 . 1.252(12) yes
O5 . N8 . 1.295(8) yes
O6 . N8 . 1.234(12) yes
O7 . N8 . 1.247(11) yes
O8 . C24 . 1.439(6) yes
O8 . C27 . 1.430(6) yes
O9 . C20 . 1.445(5) yes
O9 . C23 . 1.428(5) yes
O81 . C241 . 1.439(5) yes
O81 . C271 . 1.430(5) yes
N1 . N2 . 1.352(8) yes
N1 . C1 . 1.346(9) yes
N1 . H1 . 0.860 no
N1 . N2 . 1.352(8) yes
N1 . C1 . 1.346(9) yes
N1 . H11 . 0.860 no
N2 . C3 . 1.361(8) yes
N3 . C4 . 1.329(10) yes
N3 . C8 . 1.355(9) yes
N4 . N5 . 1.344(9) yes
N4 . C9 . 1.360(8) yes
N5 . C11 . 1.381(10) yes
N5 . H2 . 0.860(19) no
C1 . C2 . 1.382(10) yes
C1 . C12 . 1.521(10) yes
C2 . C3 . 1.432(11) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.477(9) yes
C4 . C5 . 1.392(9) yes
C5 . C6 . 1.398(12) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.396(12) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.384(9) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.469(10) yes
C9 . C10 . 1.371(11) yes
C10 . C11 . 1.391(10) yes
C10 . H101 . 0.950 no
C11 . C16 . 1.523(10) yes
C12 . C13 . 1.552(12) yes
C12 . C14 . 1.539(12) yes
C12 . C15 . 1.564(11) yes
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C13 . H133 . 0.950 no
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C14 . H143 . 0.950 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H153 . 0.950 no
C16 . C17 . 1.513(14) yes
C16 . C18 . 1.539(16) yes
C16 . C19 . 1.497(13) yes
C17 . H171 . 0.950 no
C17 . H172 . 0.950 no
C17 . H173 . 0.950 no
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . C21 . 1.526(5) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C21 . C22 . 1.453(5) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C22 . C23 . 1.518(5) yes
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C24 . C25 . 1.520(7) yes
C24 . H241 . 0.950 no
C24 . H242 . 0.950 no
C25 . C26 . 1.452(6) yes
C25 . H251 . 0.950 no
C25 . H252 . 0.950 no
C26 . C27 . 1.511(7) yes
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C241 . C251 . 1.514(6) yes
C241 . H2411 . 0.950 no
C241 . H2412 . 0.950 no
C251 . C261 . 1.454(5) yes
C251 . H2511 . 0.950 no
C251 . H2512 . 0.950 no
C261 . C271 . 1.508(6) yes
C261 . H2611 . 0.950 no
C261 . H2612 . 0.950 no
C271 . H2711 . 0.950 no
C271 . H2712 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . Cr1 . O5 . 165.4(2) yes
O2 . Cr1 . N2 . 89.2(3) yes
O5 . Cr1 . N2 . 87.2(2) yes
O2 . Cr1 . N3 . 82.3(2) yes
O5 . Cr1 . N3 . 83.1(2) yes
N2 . Cr1 . N3 . 76.1(2) yes
O2 . Cr1 . N4 . 88.6(3) yes
O5 . Cr1 . N4 . 88.1(3) yes
N2 . Cr1 . N4 . 152.2(2) yes
N3 . Cr1 . N4 . 76.1(2) yes
O2 . Cr1 . N6 . 96.2(3) yes
O5 . Cr1 . N6 . 98.4(3) yes
N2 . Cr1 . N6 . 104.7(3) yes
N3 . Cr1 . N6 . 178.3(4) yes
N4 . Cr1 . N6 . 103.1(3) yes
Cr1 . O2 . N7 . 126.5(6) yes
Cr1 . O5 . N8 . 126.5(6) yes
C24 . O8 . C27 . 109.37(7) yes
C20 . O9 . C23 . 109.36(7) yes
C241 . O81 . C271 . 109.37(7) yes
N2 . N1 . C1 . 112.4(5) yes
N2 . N1 . H1 . 121.6 no
C1 . N1 . H1 . 126.0 no
N2 . N1 . C1 . 112.4(5) yes
N2 . N1 . H11 . 114.7 no
C1 . N1 . H11 . 132.3 no
Cr1 . N2 . N1 . 137.7(4) yes
Cr1 . N2 . C3 . 116.1(5) yes
N1 . N2 . C3 . 105.4(6) yes
Cr1 . N3 . C4 . 120.2(5) yes
Cr1 . N3 . C8 . 119.3(5) yes
C4 . N3 . C8 . 120.5(5) yes
Cr1 . N4 . N5 . 136.0(5) yes
Cr1 . N4 . C9 . 117.2(5) yes
N5 . N4 . C9 . 105.8(6) yes
N4 . N5 . C11 . 110.8(5) yes
N4 . N5 . H2 . 120.5(18) no
C11 . N5 . H2 . 121.3(18) no
O1 . N6 . Cr1 . 176.8(9) yes
O2 . N7 . O4 . 120.1(9) yes
O2 . N7 . O3 . 116.6(8) yes
O4 . N7 . O3 . 123.3(8) yes
O5 . N8 . O7 . 119.4(8) yes
O5 . N8 . O6 . 116.6(8) yes
O7 . N8 . O6 . 123.9(8) yes
N1 . C1 . C2 . 107.8(6) yes
N1 . C1 . C12 . 122.4(6) yes
C2 . C1 . C12 . 129.6(6) yes
C1 . C2 . C3 . 104.6(6) yes
C1 . C2 . H21 . 127.9 no
C3 . C2 . H21 . 127.5 no
C2 . C3 . N2 . 109.7(6) yes
C2 . C3 . C4 . 134.2(6) yes
N2 . C3 . C4 . 116.1(6) yes
C3 . C4 . N3 . 111.3(6) yes
C3 . C4 . C5 . 125.4(7) yes
N3 . C4 . C5 . 123.3(7) yes
C4 . C5 . C6 . 115.8(7) yes
C4 . C5 . H51 . 122.3 no
C6 . C5 . H51 . 121.9 no
C5 . C6 . C7 . 121.4(6) yes
C5 . C6 . H61 . 119.0 no
C7 . C6 . H61 . 119.5 no
C6 . C7 . C8 . 118.3(7) yes
C6 . C7 . H71 . 120.5 no
C8 . C7 . H71 . 121.2 no
C7 . C8 . N3 . 120.6(7) yes
C7 . C8 . C9 . 127.5(7) yes
N3 . C8 . C9 . 111.9(6) yes
C8 . C9 . N4 . 115.4(6) yes
C8 . C9 . C10 . 133.1(6) yes
N4 . C9 . C10 . 111.0(6) yes
C9 . C10 . C11 . 106.0(6) yes
C9 . C10 . H101 . 127.1 no
C11 . C10 . H101 . 127.0 no
C10 . C11 . N5 . 106.3(7) yes
C10 . C11 . C16 . 131.7(7) yes
N5 . C11 . C16 . 121.3(6) yes
C1 . C12 . C13 . 111.1(6) yes
C1 . C12 . C14 . 107.9(8) yes
C13 . C12 . C14 . 111.0(7) yes
C1 . C12 . C15 . 109.0(6) yes
C13 . C12 . C15 . 108.2(8) yes
C14 . C12 . C15 . 109.6(7) yes
C12 . C13 . H131 . 109.4 no
C12 . C13 . H132 . 109.9 no
H131 . C13 . H132 . 109.5 no
C12 . C13 . H133 . 109.1 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
C12 . C14 . H141 . 109.9 no
C12 . C14 . H142 . 109.3 no
H141 . C14 . H142 . 109.5 no
C12 . C14 . H143 . 109.1 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C12 . C15 . H151 . 109.5 no
C12 . C15 . H152 . 109.3 no
H151 . C15 . H152 . 109.5 no
C12 . C15 . H153 . 109.6 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C11 . C16 . C17 . 112.8(7) yes
C11 . C16 . C18 . 106.7(9) yes
C17 . C16 . C18 . 108.6(9) yes
C11 . C16 . C19 . 108.9(7) yes
C17 . C16 . C19 . 107.7(11) yes
C18 . C16 . C19 . 112.1(11) yes
C16 . C17 . H171 . 110.4 no
C16 . C17 . H172 . 110.0 no
H171 . C17 . H172 . 109.5 no
C16 . C17 . H173 . 108.0 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
C16 . C18 . H181 . 109.9 no
C16 . C18 . H182 . 109.1 no
H181 . C18 . H182 . 109.5 no
C16 . C18 . H183 . 109.4 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C16 . C19 . H191 . 109.3 no
C16 . C19 . H192 . 109.3 no
H191 . C19 . H192 . 109.5 no
C16 . C19 . H193 . 109.8 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
O9 . C20 . C21 . 105.23(8) yes
O9 . C20 . H201 . 111.1 no
C21 . C20 . H201 . 110.0 no
O9 . C20 . H202 . 109.4 no
C21 . C20 . H202 . 111.5 no
H201 . C20 . H202 . 109.5 no
C20 . C21 . C22 . 103.31(7) yes
C20 . C21 . H211 . 110.2 no
C22 . C21 . H211 . 111.1 no
C20 . C21 . H212 . 110.5 no
C22 . C21 . H212 . 112.2 no
H211 . C21 . H212 . 109.5 no
C21 . C22 . C23 . 103.31(7) yes
C21 . C22 . H221 . 111.1 no
C23 . C22 . H221 . 112.4 no
C21 . C22 . H222 . 109.7 no
C23 . C22 . H222 . 110.7 no
H221 . C22 . H222 . 109.5 no
C22 . C23 . O9 . 105.18(8) yes
C22 . C23 . H231 . 108.4 no
O9 . C23 . H231 . 111.8 no
C22 . C23 . H232 . 111.9 no
O9 . C23 . H232 . 109.9 no
H231 . C23 . H232 . 109.5 no
O8 . C24 . C25 . 105.20(7) yes
O8 . C24 . H241 . 114.2 no
C25 . C24 . H241 . 110.4 no
O8 . C24 . H242 . 110.7 no
C25 . C24 . H242 . 106.5 no
H241 . C24 . H242 . 109.5 no
C24 . C25 . C26 . 103.30(7) yes
C24 . C25 . H251 . 113.5 no
C26 . C25 . H251 . 110.7 no
C24 . C25 . H252 . 113.3 no
C26 . C25 . H252 . 106.2 no
H251 . C25 . H252 . 109.5 no
C25 . C26 . C27 . 103.29(7) yes
C25 . C26 . H261 . 107.6 no
C27 . C26 . H261 . 110.8 no
C25 . C26 . H262 . 116.7 no
C27 . C26 . H262 . 108.8 no
H261 . C26 . H262 . 109.5 no
C26 . C27 . O8 . 105.18(8) yes
C26 . C27 . H271 . 112.2 no
O8 . C27 . H271 . 104.3 no
C26 . C27 . H272 . 111.8 no
O8 . C27 . H272 . 113.7 no
H271 . C27 . H272 . 109.5 no
O81 . C241 . C251 . 105.21(7) yes
O81 . C241 . H2411 . 110.6 no
C251 . C241 . H2411 . 111.9 no
O81 . C241 . H2412 . 110.9 no
C251 . C241 . H2412 . 108.8 no
H2411 . C241 . H2412 . 109.5 no
C241 . C251 . C261 . 103.31(7) yes
C241 . C251 . H2511 . 110.6 no
C261 . C251 . H2511 . 110.1 no
C241 . C251 . H2512 . 112.8 no
C261 . C251 . H2512 . 110.4 no
H2511 . C251 . H2512 . 109.5 no
C251 . C261 . C271 . 103.30(7) yes
C251 . C261 . H2611 . 110.9 no
C271 . C261 . H2611 . 108.8 no
C251 . C261 . H2612 . 112.4 no
C271 . C261 . H2612 . 111.8 no
H2611 . C261 . H2612 . 109.5 no
C261 . C271 . O81 . 105.18(8) yes
C261 . C271 . H2711 . 112.8 no
O81 . C271 . H2711 . 109.0 no
C261 . C271 . H2712 . 108.9 no
O81 . C271 . H2712 . 111.5 no
H2711 . C271 . H2712 . 109.5 no

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
N2 Cr1 O2 N7 58.6(7) . . . . no
N3 Cr1 O2 N7 134.7(7) . . . . no
N4 Cr1 O2 N7 -149.2(7) . . . . no
N6 Cr1 O2 N7 -46.2(7) . . . . no
N2 Cr1 O5 N8 -143.9(7) . . . . no
N3 Cr1 O5 N8 139.7(7) . . . . no
N4 Cr1 O5 N8 63.5(7) . . . . no
N6 Cr1 O5 N8 -39.4(7) . . . . no
O2 Cr1 N2 N1 -90.2(7) . . . . no
O2 Cr1 N2 C3 78.3(5) . . . . no
O5 Cr1 N2 N1 104.0(7) . . . . no
O5 Cr1 N2 C3 -87.6(5) . . . . no
N3 Cr1 N2 N1 -172.5(7) . . . . no
N3 Cr1 N2 C3 -4.0(5) . . . . no
N4 Cr1 N2 N1 -175.6(6) . . . . no
N4 Cr1 N2 C3 -7.1(8) . . . . no
N6 Cr1 N2 N1 6.0(8) . . . . no
N6 Cr1 N2 C3 174.5(5) . . . . no
O2 Cr1 N3 C4 -88.7(6) . . . . no
O2 Cr1 N3 C8 89.5(5) . . . . no
O5 Cr1 N3 C4 91.1(6) . . . . no
O5 Cr1 N3 C8 -90.6(5) . . . . no
N2 Cr1 N3 C4 2.4(5) . . . . no
N2 Cr1 N3 C8 -179.4(6) . . . . no
N4 Cr1 N3 C4 -179.2(6) . . . . no
N4 Cr1 N3 C8 -0.9(5) . . . . no
O2 Cr1 N4 N5 109.2(7) . . . . no
O2 Cr1 N4 C9 -84.0(5) . . . . no
O5 Cr1 N4 N5 -85.0(7) . . . . no
O5 Cr1 N4 C9 81.7(5) . . . . no
N2 Cr1 N4 N5 -165.2(6) . . . . no
N2 Cr1 N4 C9 1.5(8) . . . . no
N3 Cr1 N4 N5 -168.4(8) . . . . no
N3 Cr1 N4 C9 -1.6(5) . . . . no
N6 Cr1 N4 N5 13.2(8) . . . . no
N6 Cr1 N4 C9 179.9(5) . . . . no
Cr1 O2 N7 O3 175.7(7) . . . . no
Cr1 O2 N7 O4 -3.3(12) . . . . no
Cr1 O5 N8 O6 -179.9(7) . . . . no
Cr1 O5 N8 O7 -3.3(13) . . . . no
C20 O9 C23 C22 14.9(11) . . . . no
C23 O9 C20 C21 7.6(11) . . . . no
C241 O81 C271 C261 -13.6(14) . . . . no
C271 O81 C241 C251 -9.2(14) . . . . no
C1 N1 N2 C3 0.4(8) . . . . no
N2 N1 C1 C2 1.2(9) . . . . no
N2 N1 C1 C12 -174.3(7) . . . . no
C1 N1 N2 Cr1 169.7(5) . . . . no
Cr1 N2 C3 C2 -173.8(5) . . . . no
Cr1 N2 C3 C4 5.2(8) . . . . no
N1 N2 C3 C4 177.1(6) . . . . no
N1 N2 C3 C2 -1.8(8) . . . . no
Cr1 N3 C4 C3 -0.4(8) . . . . no
Cr1 N3 C4 C5 179.0(6) . . . . no
C4 N3 C8 C7 0.6(10) . . . . no
C4 N3 C8 C9 -178.8(6) . . . . no
C8 N3 C4 C3 -178.6(6) . . . . no
C8 N3 C4 C5 0.8(11) . . . . no
Cr1 N3 C8 C7 -177.7(5) . . . . no
Cr1 N3 C8 C9 3.0(8) . . . . no
Cr1 N4 N5 C11 167.1(6) . . . . no
Cr1 N4 C9 C10 -169.1(6) . . . . no
C9 N4 N5 C11 -0.7(9) . . . . no
Cr1 N4 C9 C8 3.8(8) . . . . no
N5 N4 C9 C8 174.2(6) . . . . no
N5 N4 C9 C10 1.4(9) . . . . no
N4 N5 C11 C16 -172.4(8) . . . . no
N4 N5 C11 C10 -0.2(10) . . . . no
N1 C1 C2 C3 -2.2(8) . . . . no
C2 C1 C12 C13 143.9(9) . . . . no
C2 C1 C12 C14 -94.4(10) . . . . no
C2 C1 C12 C15 24.6(11) . . . . no
C12 C1 C2 C3 172.9(8) . . . . no
N1 C1 C12 C13 -41.7(11) . . . . no
N1 C1 C12 C15 -161.0(7) . . . . no
N1 C1 C12 C14 80.0(9) . . . . no
C1 C2 C3 N2 2.5(8) . . . . no
C1 C2 C3 C4 -176.2(8) . . . . no
N2 C3 C4 C5 177.5(7) . . . . no
N2 C3 C4 N3 -3.1(9) . . . . no
C2 C3 C4 N3 175.5(8) . . . . no
C2 C3 C4 C5 -3.9(14) . . . . no
C3 C4 C5 C6 176.5(7) . . . . no
N3 C4 C5 C6 -2.8(11) . . . . no
C4 C5 C6 C7 3.6(12) . . . . no
C5 C6 C7 C8 -2.4(12) . . . . no
C6 C7 C8 N3 0.2(11) . . . . no
C6 C7 C8 C9 179.4(7) . . . . no
C7 C8 C9 C10 -12.7(14) . . . . no
C7 C8 C9 N4 176.4(7) . . . . no
N3 C8 C9 C10 166.6(9) . . . . no
N3 C8 C9 N4 -4.3(9) . . . . no
C8 C9 C10 C11 -172.7(8) . . . . no
N4 C9 C10 C11 -1.5(10) . . . . no
C9 C10 C11 N5 1.1(10) . . . . no
C9 C10 C11 C16 172.0(9) . . . . no
N5 C11 C16 C18 68.3(12) . . . . no
N5 C11 C16 C19 -170.4(10) . . . . no
C10 C11 C16 C17 139.3(11) . . . . no
N5 C11 C16 C17 -50.9(12) . . . . no
C10 C11 C16 C18 -101.6(12) . . . . no
C10 C11 C16 C19 19.7(15) . . . . no
O9 C20 C21 C22 -27.9(11) . . . . no
C20 C21 C22 C23 36.3(10) . . . . no
C21 C22 C23 O9 -32.6(10) . . . . no
O81 C241 C251 C261 29.0(15) . . . . no
C241 C251 C261 C271 -36.7(16) . . . . no
C251 C261 C271 O81 31.8(15) . . . . no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 

# start Validation Reply Form
_vrf_PLAT027_S18001              
;
RESPONSE: The structure exhibits weak reflections at high angle.  
While the data obtained at the synchrotron has insufficient quality, 
it was sufficient to elucidate the structure's connectivity and packing feature.
;
_vrf_PLAT029_S18001              
;
RESPONSE: The structure exhibits weak reflections at high angle.  
While the data obtained at the synchrotron has insufficient quality, 
it was sufficient to elucidate the structure's connectivity and packing feature.
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_refine_special_details          Twin
