# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_S18013
_database_code_depnum_ccdc_archive 'CCDC 1906015'
loop_
_audit_author_name
_audit_author_address
'Nicholas Labrum'
;Indiana University
United States of America
;
_audit_update_record             
;
2019-03-27 deposited with the CCDC.	2019-07-10 downloaded from the CCDC.
;
_audit_creation_date             2018-08-03
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'Data_0m in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   15.7688(17)
_cell_length_b                   15.4878(16)
_cell_length_c                   26.500(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.1594(17)
_cell_angle_gamma                90
_cell_volume                     6389.3(12)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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'
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'
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'


_cell_formula_units_Z            4

# Given Formula = C72 H64.50 Cr3 N18 O1.50 
# Dc =      1.42 Fooo =   2826.00 Mu =      5.64 M =   1361.91
# Found Formula = C65 H86 Cr2 N14 O1 
# Dc =      1.23 FOOO =   2520.00 Mu =      3.92 M =   1183.48

_chemical_formula_sum            'C65 H86 Cr2 N14 O1'
_chemical_formula_moiety         'C65 H86 Cr2 N14 O1'
_chemical_compound_source        ?
_chemical_formula_weight         1183.48


_cell_measurement_reflns_used    6128
_cell_measurement_theta_min      2
_cell_measurement_theta_max      11
_cell_measurement_temperature    100

_exptl_crystal_description       'block fragment'
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_max          0.070

_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2520
_exptl_absorpt_coefficient_mu    0.100

# Sheldrick geometric approximatio 0.98 0.99 
_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  0.98
_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    'Superflip (Palatinus & Chapuis, 2007)'
_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            129860
_reflns_number_total             11249
_diffrn_reflns_av_R_equivalents  0.168
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 11249 
# Theoretical number of reflections is about 22734 


_diffrn_reflns_theta_min         0.905
_diffrn_reflns_theta_max         14.274
_diffrn_measured_fraction_theta_max 0.989

_diffrn_reflns_theta_full        12.990
_diffrn_measured_fraction_theta_full 0.992


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -18
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_oxford_diffrn_Wilson_B_factor   2.98
_oxford_diffrn_Wilson_scale      164.07

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

_refine_diff_density_min         -0.86
_refine_diff_density_max         1.41


# 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         11206
_refine_ls_number_restraints     78
_refine_ls_number_parameters     734
_oxford_refine_ls_R_factor_ref   0.1326
_refine_ls_wR_factor_ref         0.2567
_refine_ls_goodness_of_fit_ref   1.0097
_refine_ls_shift/su_max          0.0209278
_refine_ls_shift/su_mean         0.0006526


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        11207
_refine_ls_R_factor_all          0.1326
_refine_ls_wR_factor_all         0.2568

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7007
_refine_ls_R_factor_gt           0.0854
_refine_ls_wR_factor_gt          0.2161

# 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= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.12P)² +15.09P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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
C55 C 0.6418(6) 0.5074(6) 0.6380(4) 0.0858 1.0000 Uani . . . . . .
C56 C 0.7303(5) 0.5181(5) 0.6380(3) 0.0674 1.0000 Uani . . . . . .
C57 C 1.1475(5) 0.8247(5) 0.8053(3) 0.0709 1.0000 Uani . . . . . .
C58 C 1.1515(5) 0.9172(5) 0.7880(3) 0.0756 1.0000 Uani . . . . . .
C59 C 1.0801(6) 0.9288(6) 0.7450(3) 0.0916 1.0000 Uani . . . . . .
C60 C 1.0403(5) 0.8418(5) 0.7358(3) 0.0680 1.0000 Uani . . . . . .
C61 C 0.3806(11) 0.2921(8) 0.5444(6) 0.201(5) 1.0000 Uiso D . . . . .
C62 C 0.4179(10) 0.3841(9) 0.5571(6) 0.217(5) 1.0000 Uiso D . . . . .
C63 C 0.3669(13) 0.4391(8) 0.5163(5) 0.220(5) 1.0000 Uiso D . . . . .
C64 C 0.3740(12) 0.5235(9) 0.5435(5) 0.249(6) 1.0000 Uiso D . . . . .
C65 C 0.3437(13) 0.5891(9) 0.4997(7) 0.253(6) 1.0000 Uiso D . . . . .
Cr1 Cr 1.07829(6) 0.37391(6) 0.75495(3) 0.0413 1.0000 Uani D . . . . .
Cr2 Cr 0.95096(6) 0.53946(6) 0.73476(3) 0.0390 1.0000 Uani D . . . . .
O1 O 1.0677(4) 0.7914(4) 0.7793(2) 0.0887 1.0000 Uani . . . . . .
N1 N 1.0165(3) 0.2885(3) 0.70388(17) 0.0435 1.0000 Uani . . . . . .
N2 N 0.9513(3) 0.2990(3) 0.66427(17) 0.0443 1.0000 Uani . . . . . .
N3 N 1.1552(3) 0.2679(3) 0.76595(18) 0.0443 1.0000 Uani . . . . . .
N4 N 1.1818(3) 0.4861(3) 0.84010(17) 0.0434 1.0000 Uani . . . . . .
N5 N 1.1732(3) 0.4145(3) 0.81032(18) 0.0447 1.0000 Uani . . . . . .
N6 N 0.9300(3) 0.4454(3) 0.78378(17) 0.0418 1.0000 Uani . . . . . .
N7 N 0.9803(3) 0.3771(3) 0.80251(18) 0.0444 1.0000 Uani . . . . . .
N8 N 0.8411(3) 0.5771(3) 0.75988(17) 0.0403 1.0000 Uani . . . . . .
N9 N 0.9505(3) 0.6862(3) 0.65352(17) 0.0424 1.0000 Uani . . . . . .
N10 N 0.9212(3) 0.6489(3) 0.69439(17) 0.0397 1.0000 Uani . . . . . .
N11 N 1.1042(3) 0.4442(3) 0.69768(17) 0.0432 1.0000 Uani D . . . . .
N12 N 1.0480(3) 0.4860(3) 0.71939(18) 0.0443 1.0000 Uani D . . . . .
N13 N 1.0256(3) 0.6062(3) 0.79703(18) 0.0448 1.0000 Uani D . . . . .
N14 N 0.8796(3) 0.4724(3) 0.67079(17) 0.0465 1.0000 Uani D . . . . .
C1 C 0.8928(5) 0.2269(5) 0.5818(2) 0.0601 1.0000 Uani . U . . . .
C2 C 0.9534(4) 0.2303(4) 0.6325(2) 0.0440 1.0000 Uani . . . . . .
C3 C 1.0194(4) 0.1741(4) 0.6529(2) 0.0467 1.0000 Uani . . . . . .
C4 C 1.0597(4) 0.2132(4) 0.6975(2) 0.0436 1.0000 Uani . . . . . .
C5 C 1.1378(4) 0.2001(4) 0.7342(2) 0.0469 1.0000 Uani . . . . . .
C6 C 1.1951(5) 0.1302(4) 0.7386(3) 0.0573 1.0000 Uani . . . . . .
C7 C 1.2670(5) 0.1330(4) 0.7750(3) 0.0627 1.0000 Uani . . . . . .
C8 C 1.2851(5) 0.2030(4) 0.8074(3) 0.0610 1.0000 Uani . . . . . .
C9 C 1.2273(4) 0.2718(4) 0.8018(2) 0.0496 1.0000 Uani . . . . . .
C10 C 1.2329(4) 0.3545(4) 0.8291(2) 0.0479 1.0000 Uani . . . . . .
C11 C 1.2835(4) 0.3887(4) 0.8720(2) 0.0540 1.0000 Uani . . . . . .
C12 C 1.2491(4) 0.4699(4) 0.8780(2) 0.0490 1.0000 Uani . . . . . .
C13 C 1.2734(4) 0.5360(4) 0.9202(2) 0.0505 1.0000 Uani . . . . . .
C14 C 1.3698(4) 0.5249(4) 0.9431(2) 0.0554 1.0000 Uani . . . . . .
C15 C 1.2192(5) 0.5195(5) 0.9620(3) 0.0673 1.0000 Uani . . . . . .
C16 C 1.2588(5) 0.6277(4) 0.9000(3) 0.0639 1.0000 Uani . . . . . .
C17 C 0.8036(5) 0.2528(6) 0.5880(3) 0.0874 1.0000 Uani . U . . . .
C18 C 0.9270(7) 0.2898(7) 0.5458(3) 0.1022 1.0000 Uani . U . . . .
C19 C 0.8906(6) 0.1388(6) 0.5591(3) 0.0948 1.0000 Uani . U . . . .
C20 C 0.9856(4) 0.2686(4) 0.8739(2) 0.0547 1.0000 Uani . . . . . .
C21 C 0.9440(4) 0.3430(4) 0.8415(2) 0.0476 1.0000 Uani . . . . . .
C22 C 0.8717(4) 0.3899(4) 0.8476(2) 0.0483 1.0000 Uani . . . . . .
C23 C 0.8643(4) 0.4542(4) 0.8105(2) 0.0442 1.0000 Uani . . . . . .
C24 C 0.8082(4) 0.5287(4) 0.7948(2) 0.0449 1.0000 Uani . . . . . .
C25 C 0.7315(4) 0.5516(4) 0.8099(2) 0.0517 1.0000 Uani . . . . . .
C26 C 0.6889(4) 0.6243(4) 0.7889(3) 0.0570 1.0000 Uani . . . . . .
C27 C 0.7228(4) 0.6742(4) 0.7532(2) 0.0482 1.0000 Uani . . . . . .
C28 C 0.8003(4) 0.6484(4) 0.7393(2) 0.0426 1.0000 Uani . . . . . .
C29 C 0.8461(3) 0.6881(4) 0.7014(2) 0.0402 1.0000 Uani . . . . . .
C30 C 0.8277(4) 0.7519(4) 0.6652(2) 0.0441 1.0000 Uani . . . . . .
C31 C 0.8934(4) 0.7486(4) 0.6364(2) 0.0447 1.0000 Uani . . . . . .
C32 C 0.9048(5) 0.8003(4) 0.5888(2) 0.0564 1.0000 Uani . U . . . .
C33 C 0.8804(7) 0.8932(5) 0.5960(3) 0.0904 1.0000 Uani . U . . . .
C34 C 0.8465(7) 0.7625(6) 0.5439(3) 0.0940 1.0000 Uani . U . . . .
C35 C 0.9954(6) 0.7961(7) 0.5791(4) 0.0990 1.0000 Uani . U . . . .
C36 C 1.0693(5) 0.3017(5) 0.9057(3) 0.0793 1.0000 Uani . . . . . .
C37 C 0.9256(5) 0.2390(5) 0.9101(3) 0.0709 1.0000 Uani . . . . . .
C38 C 1.0037(5) 0.1929(4) 0.8403(3) 0.0619 1.0000 Uani . . . . . .
C39 C 1.1086(4) 0.4516(4) 0.6453(2) 0.0433 1.0000 Uani D . . . . .
C40 C 1.0751(4) 0.5217(4) 0.6163(2) 0.0539 1.0000 Uani . . . . . .
C41 C 1.0791(5) 0.5243(5) 0.5642(3) 0.0681 1.0000 Uani . . . . . .
C42 C 1.1176(6) 0.4560(6) 0.5417(3) 0.0782 1.0000 Uani . . . . . .
C43 C 1.1523(5) 0.3876(5) 0.5709(3) 0.0674 1.0000 Uani . . . . . .
C44 C 1.1473(4) 0.3846(4) 0.6228(2) 0.0492 1.0000 Uani . . . . . .
C45 C 0.9919(5) 0.6236(5) 0.8446(3) 0.0675 1.0000 Uani D . . . . .
C46 C 0.9982(5) 0.5627(5) 0.8843(3) 0.0704 1.0000 Uani . . . . . .
C47 C 0.9575(6) 0.5775(6) 0.9265(3) 0.0773 1.0000 Uani . . . . . .
C48 C 0.9150(6) 0.6545(7) 0.9318(4) 0.0939 1.0000 Uani . . . . . .
C49 C 0.9132(6) 0.7152(6) 0.8931(3) 0.0779 1.0000 Uani . . . . . .
C50 C 0.9474(5) 0.6998(6) 0.8498(3) 0.0816 1.0000 Uani . . . . . .
C51 C 0.7872(4) 0.4631(4) 0.6674(2) 0.0539 1.0000 Uani D . . . . .
C52 C 0.7551(4) 0.3979(4) 0.6954(3) 0.0576 1.0000 Uani . . . . . .
C53 C 0.6701(6) 0.3886(6) 0.6961(3) 0.0796 1.0000 Uani . . . . . .
C54 C 0.6132(6) 0.4433(7) 0.6668(4) 0.0947 1.0000 Uani . . . . . .
H31 H 1.0337 0.1202 0.6393 0.0574 1.0000 Uiso R . . . . .
H61 H 1.1836 0.0817 0.7166 0.0705 1.0000 Uiso R . . . . .
H71 H 1.3057 0.0855 0.7781 0.0760 1.0000 Uiso R . . . . .
H81 H 1.3354 0.2049 0.8324 0.0734 1.0000 Uiso R . . . . .
H111 H 1.3311 0.3623 0.8929 0.0654 1.0000 Uiso R . . . . .
H141 H 1.3854 0.5663 0.9694 0.0691 1.0000 Uiso R . . . . .
H142 H 1.3787 0.4685 0.9570 0.0691 1.0000 Uiso R . . . . .
H143 H 1.4041 0.5329 0.9171 0.0691 1.0000 Uiso R . . . . .
H151 H 1.2333 0.5603 0.9888 0.0838 1.0000 Uiso R . . . . .
H152 H 1.2304 0.4628 0.9751 0.0838 1.0000 Uiso R . . . . .
H153 H 1.1601 0.5247 0.9480 0.0838 1.0000 Uiso R . . . . .
H161 H 1.2745 0.6679 0.9270 0.0785 1.0000 Uiso R . . . . .
H162 H 1.2933 0.6370 0.8742 0.0785 1.0000 Uiso R . . . . .
H163 H 1.2000 0.6355 0.8859 0.0785 1.0000 Uiso R . . . . .
H171 H 0.7667 0.2503 0.5560 0.1046 1.0000 Uiso R . . . . .
H172 H 0.8043 0.3099 0.6011 0.1046 1.0000 Uiso R . . . . .
H173 H 0.7834 0.2142 0.6113 0.1046 1.0000 Uiso R . . . . .
H181 H 0.8903 0.2890 0.5137 0.1230 1.0000 Uiso R . . . . .
H182 H 0.9281 0.3463 0.5598 0.1230 1.0000 Uiso R . . . . .
H183 H 0.9834 0.2736 0.5413 0.1230 1.0000 Uiso R . . . . .
H191 H 0.8524 0.1387 0.5276 0.1120 1.0000 Uiso R . . . . .
H192 H 0.9465 0.1232 0.5534 0.1120 1.0000 Uiso R . . . . .
H193 H 0.8712 0.0984 0.5818 0.1120 1.0000 Uiso R . . . . .
H221 H 0.8349 0.3804 0.8722 0.0590 1.0000 Uiso R . . . . .
H251 H 0.7086 0.5178 0.8345 0.0644 1.0000 Uiso R . . . . .
H261 H 0.6357 0.6401 0.7989 0.0698 1.0000 Uiso R . . . . .
H271 H 0.6942 0.7245 0.7388 0.0583 1.0000 Uiso R . . . . .
H301 H 0.7802 0.7904 0.6611 0.0522 1.0000 Uiso R . . . . .
H331 H 0.8876 0.9254 0.5664 0.1074 1.0000 Uiso R . . . . .
H332 H 0.9152 0.9174 0.6251 0.1074 1.0000 Uiso R . . . . .
H333 H 0.8219 0.8951 0.6005 0.1074 1.0000 Uiso R . . . . .
H341 H 0.8526 0.7937 0.5139 0.1141 1.0000 Uiso R . . . . .
H342 H 0.7889 0.7668 0.5500 0.1141 1.0000 Uiso R . . . . .
H343 H 0.8605 0.7035 0.5397 0.1141 1.0000 Uiso R . . . . .
H351 H 1.0008 0.8286 0.5494 0.1147 1.0000 Uiso R . . . . .
H352 H 1.0324 0.8194 0.6077 0.1147 1.0000 Uiso R . . . . .
H353 H 1.0107 0.7377 0.5742 0.1147 1.0000 Uiso R . . . . .
H361 H 1.0964 0.2562 0.9263 0.0964 1.0000 Uiso R . . . . .
H362 H 1.0568 0.3478 0.9269 0.0964 1.0000 Uiso R . . . . .
H363 H 1.1065 0.3216 0.8833 0.0964 1.0000 Uiso R . . . . .
H371 H 0.9514 0.1925 0.9303 0.0880 1.0000 Uiso R . . . . .
H372 H 0.9157 0.2857 0.9317 0.0880 1.0000 Uiso R . . . . .
H373 H 0.8724 0.2206 0.8911 0.0880 1.0000 Uiso R . . . . .
H381 H 1.0294 0.1471 0.8612 0.0759 1.0000 Uiso R . . . . .
H382 H 1.0415 0.2109 0.8177 0.0759 1.0000 Uiso R . . . . .
H383 H 0.9512 0.1735 0.8209 0.0759 1.0000 Uiso R . . . . .
H401 H 1.0493 0.5677 0.6321 0.0664 1.0000 Uiso R . . . . .
H411 H 1.0557 0.5718 0.5439 0.0831 1.0000 Uiso R . . . . .
H421 H 1.1197 0.4570 0.5061 0.0930 1.0000 Uiso R . . . . .
H431 H 1.1795 0.3421 0.5555 0.0832 1.0000 Uiso R . . . . .
H441 H 1.1710 0.3372 0.6431 0.0584 1.0000 Uiso R . . . . .
H461 H 1.0305 0.5115 0.8821 0.0859 1.0000 Uiso R . . . . .
H471 H 0.9584 0.5334 0.9515 0.0993 1.0000 Uiso R . . . . .
H481 H 0.8892 0.6657 0.9612 0.1165 1.0000 Uiso R . . . . .
H491 H 0.8866 0.7694 0.8966 0.0970 1.0000 Uiso R . . . . .
H501 H 0.9407 0.7405 0.8227 0.1027 1.0000 Uiso R . . . . .
H521 H 0.7943 0.3586 0.7142 0.0690 1.0000 Uiso R . . . . .
H531 H 0.6497 0.3453 0.7164 0.0970 1.0000 Uiso R . . . . .
H541 H 0.5532 0.4369 0.6664 0.1177 1.0000 Uiso R . . . . .
H551 H 0.7511 0.5619 0.6181 0.0818 1.0000 Uiso R . . . . .
H561 H 1.1489 0.8217 0.8413 0.0893 1.0000 Uiso R . . . . .
H562 H 1.1941 0.7926 0.7962 0.0893 1.0000 Uiso R . . . . .
H571 H 1.1448 0.9551 0.8153 0.0976 1.0000 Uiso R . . . . .
H572 H 1.2049 0.9282 0.7770 0.0976 1.0000 Uiso R . . . . .
H581 H 1.0392 0.9687 0.7539 0.1166 1.0000 Uiso R . . . . .
H582 H 1.1010 0.9486 0.7153 0.1166 1.0000 Uiso R . . . . .
H591 H 0.9794 0.8460 0.7305 0.0878 1.0000 Uiso R . . . . .
H592 H 1.0583 0.8160 0.7068 0.0878 1.0000 Uiso R . . . . .
H601 H 0.4086 0.2521 0.5687 0.1983 1.0000 Uiso R . . . . .
H602 H 0.3208 0.2927 0.5460 0.1983 1.0000 Uiso R . . . . .
H603 H 0.3891 0.2754 0.5111 0.1983 1.0000 Uiso R . . . . .
H611 H 0.4092 0.4027 0.5901 0.2428 1.0000 Uiso R . . . . .
H612 H 0.4775 0.3853 0.5551 0.2428 1.0000 Uiso R . . . . .
H621 H 0.3933 0.4413 0.4865 0.2343 1.0000 Uiso R . . . . .
H622 H 0.3093 0.4196 0.5074 0.2343 1.0000 Uiso R . . . . .
H631 H 0.4306 0.5344 0.5606 0.3043 1.0000 Uiso R . . . . .
H632 H 0.3351 0.5254 0.5674 0.3043 1.0000 Uiso R . . . . .
H641 H 0.3448 0.6459 0.5133 0.2982 1.0000 Uiso R . . . . .
H642 H 0.3829 0.5852 0.4761 0.2982 1.0000 Uiso DR . . . . .
H643 H 0.2873 0.5762 0.4828 0.2982 1.0000 Uiso R . . . . .
H711 H 0.6019 0.5445 0.6179 0.1014 1.0000 Uiso R . . . . .
H5 H 1.0741(16) 0.5771(19) 0.8048(9) 0.067(2) 1.0000 Uiso D . . . . .
H11 H 0.9029(15) 0.4212(15) 0.6675(12) 0.071(2) 1.0000 Uiso D . . . . .
H28 H 1.043(2) 0.6561(15) 0.7855(9) 0.067(2) 1.0000 Uiso D . . . . .
H82 H 0.8925(17) 0.495(2) 0.6417(8) 0.071(2) 1.0000 Uiso D . . . . .
H112 H 1.1556(14) 0.463(2) 0.7104(8) 0.067(2) 1.0000 Uiso D . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.09905(5)
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
C55 . C56 . 1.405(12) yes
C55 . C54 . 1.370(14) yes
C55 . H711 . 0.950 no
C56 . C51 . 1.383(9) yes
C56 . H551 . 0.950 no
C57 . C58 . 1.508(10) yes
C57 . O1 . 1.431(8) yes
C57 . H561 . 0.950 no
C57 . H562 . 0.950 no
C58 . C59 . 1.480(10) yes
C58 . H571 . 0.950 no
C58 . H572 . 0.950 no
C59 . C60 . 1.489(10) yes
C59 . H581 . 0.950 no
C59 . H582 . 0.950 no
C60 . O1 . 1.401(8) yes
C60 . H591 . 0.950 no
C60 . H592 . 0.950 no
C61 . C62 . 1.558(7) yes
C61 . H601 . 0.950 no
C61 . H602 . 0.950 no
C61 . H603 . 0.950 no
C62 . C63 . 1.506(7) yes
C62 . H611 . 0.950 no
C62 . H612 . 0.950 no
C63 . C64 . 1.488(7) yes
C63 . H621 . 0.950 no
C63 . H622 . 0.950 no
C64 . C65 . 1.558(7) yes
C64 . H631 . 0.950 no
C64 . H632 . 0.950 no
C65 . H641 . 0.950 no
C65 . H642 . 0.950 no
C65 . H643 . 0.950 no
Cr1 . Cr2 . 3.2481(13) yes
Cr1 . N1 . 2.028(5) yes
Cr1 . N3 . 2.034(5) yes
Cr1 . N5 . 2.022(5) yes
Cr1 . N7 . 2.145(5) yes
Cr1 . N11 . 1.963(5) yes
Cr1 . N12 . 1.996(5) yes
Cr2 . N6 . 2.014(5) yes
Cr2 . N8 . 2.038(5) yes
Cr2 . N10 . 2.020(5) yes
Cr2 . N12 . 1.842(5) yes
Cr2 . N13 . 2.135(5) yes
Cr2 . N14 . 2.147(5) yes
N1 . N2 . 1.357(6) yes
N1 . C4 . 1.375(7) yes
N2 . C2 . 1.359(7) yes
N3 . C5 . 1.348(7) yes
N3 . C9 . 1.361(7) yes
N4 . N5 . 1.355(6) yes
N4 . C12 . 1.364(7) yes
N5 . C10 . 1.360(7) yes
N6 . N7 . 1.366(6) yes
N6 . C23 . 1.351(7) yes
N7 . C21 . 1.364(7) yes
N8 . C24 . 1.356(7) yes
N8 . C28 . 1.349(7) yes
N9 . N10 . 1.371(6) yes
N9 . C31 . 1.349(7) yes
N10 . C29 . 1.369(7) yes
N11 . N12 . 1.303(6) yes
N11 . C39 . 1.406(7) yes
N11 . H112 . 0.88(2) no
N13 . C45 . 1.470(9) yes
N13 . H5 . 0.88(2) no
N13 . H28 . 0.89(2) no
N14 . C51 . 1.453(8) yes
N14 . H11 . 0.88(2) no
N14 . H82 . 0.90(2) no
C1 . C2 . 1.520(8) yes
C1 . C17 . 1.495(10) yes
C1 . C18 . 1.522(11) yes
C1 . C19 . 1.490(10) yes
C2 . C3 . 1.399(8) yes
C3 . C4 . 1.389(8) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.455(8) yes
C5 . C6 . 1.403(8) yes
C6 . C7 . 1.368(9) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.385(9) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.394(9) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.468(8) yes
C10 . C11 . 1.387(8) yes
C11 . C12 . 1.389(9) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.519(8) yes
C13 . C14 . 1.553(8) yes
C13 . C15 . 1.525(9) yes
C13 . C16 . 1.524(9) yes
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 . H161 . 0.950 no
C16 . H162 . 0.950 no
C16 . H163 . 0.950 no
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 . 1.522(9) yes
C20 . C36 . 1.536(9) yes
C20 . C37 . 1.522(9) yes
C20 . C38 . 1.526(10) yes
C21 . C22 . 1.383(9) yes
C22 . C23 . 1.391(8) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.473(8) yes
C24 . C25 . 1.379(8) yes
C25 . C26 . 1.383(9) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.392(9) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.389(8) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.465(8) yes
C29 . C30 . 1.374(8) yes
C30 . C31 . 1.383(8) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.529(8) yes
C32 . C33 . 1.509(10) yes
C32 . C34 . 1.501(10) yes
C32 . C35 . 1.493(10) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C39 . C40 . 1.384(8) yes
C39 . C44 . 1.386(8) yes
C40 . C41 . 1.394(9) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.400(10) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.371(10) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.393(9) yes
C43 . H431 . 0.950 no
C44 . H441 . 0.950 no
C45 . C46 . 1.404(10) yes
C45 . C50 . 1.391(11) yes
C46 . C47 . 1.394(11) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.386(12) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.388(12) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.363(11) yes
C49 . H491 . 0.950 no
C50 . H501 . 0.950 no
C51 . C52 . 1.396(9) yes
C52 . C53 . 1.351(10) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.379(13) yes
C53 . H531 . 0.950 no
C54 . H541 . 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
C56 . C55 . C54 . 120.0(8) yes
C56 . C55 . H711 . 119.9 no
C54 . C55 . H711 . 120.2 no
C55 . C56 . C51 . 118.9(8) yes
C55 . C56 . H551 . 121.0 no
C51 . C56 . H551 . 120.1 no
C58 . C57 . O1 . 105.7(6) yes
C58 . C57 . H561 . 110.8 no
O1 . C57 . H561 . 110.2 no
C58 . C57 . H562 . 110.4 no
O1 . C57 . H562 . 110.2 no
H561 . C57 . H562 . 109.5 no
C57 . C58 . C59 . 106.6(6) yes
C57 . C58 . H571 . 110.0 no
C59 . C58 . H571 . 110.4 no
C57 . C58 . H572 . 110.3 no
C59 . C58 . H572 . 110.1 no
H571 . C58 . H572 . 109.5 no
C58 . C59 . C60 . 105.4(6) yes
C58 . C59 . H581 . 110.6 no
C60 . C59 . H581 . 110.0 no
C58 . C59 . H582 . 110.8 no
C60 . C59 . H582 . 110.5 no
H581 . C59 . H582 . 109.5 no
C59 . C60 . O1 . 107.6(6) yes
C59 . C60 . H591 . 110.7 no
O1 . C60 . H591 . 109.5 no
C59 . C60 . H592 . 109.9 no
O1 . C60 . H592 . 109.7 no
H591 . C60 . H592 . 109.5 no
C62 . C61 . H601 . 109.3 no
C62 . C61 . H602 . 108.9 no
H601 . C61 . H602 . 109.5 no
C62 . C61 . H603 . 110.2 no
H601 . C61 . H603 . 109.5 no
H602 . C61 . H603 . 109.5 no
C61 . C62 . C63 . 102.83(7) yes
C61 . C62 . H611 . 111.8 no
C63 . C62 . H611 . 110.5 no
C61 . C62 . H612 . 110.5 no
C63 . C62 . H612 . 111.6 no
H611 . C62 . H612 . 109.5 no
C62 . C63 . C64 . 99.15(7) yes
C62 . C63 . H621 . 111.2 no
C64 . C63 . H621 . 111.2 no
C62 . C63 . H622 . 112.3 no
C64 . C63 . H622 . 113.2 no
H621 . C63 . H622 . 109.5 no
C63 . C64 . C65 . 102.80(7) yes
C63 . C64 . H631 . 112.4 no
C65 . C64 . H631 . 113.2 no
C63 . C64 . H632 . 110.1 no
C65 . C64 . H632 . 108.7 no
H631 . C64 . H632 . 109.5 no
C64 . C65 . H641 . 109.7 no
C64 . C65 . H642 . 107.2 no
H641 . C65 . H642 . 109.5 no
C64 . C65 . H643 . 111.5 no
H641 . C65 . H643 . 109.5 no
H642 . C65 . H643 . 109.5 no
Cr2 . Cr1 . N1 . 100.74(14) yes
Cr2 . Cr1 . N3 . 178.10(14) yes
N1 . Cr1 . N3 . 77.37(19) yes
Cr2 . Cr1 . N5 . 103.93(14) yes
N1 . Cr1 . N5 . 155.33(19) yes
N3 . Cr1 . N5 . 77.96(19) yes
Cr2 . Cr1 . N7 . 66.05(13) yes
N1 . Cr1 . N7 . 95.30(19) yes
N3 . Cr1 . N7 . 113.79(19) yes
N5 . Cr1 . N7 . 94.91(19) yes
Cr2 . Cr1 . N11 . 68.54(14) yes
N1 . Cr1 . N11 . 89.02(19) yes
N3 . Cr1 . N11 . 111.5(2) yes
N5 . Cr1 . N11 . 99.66(19) yes
N7 . Cr1 . N11 . 134.40(19) yes
Cr2 . Cr1 . N12 . 30.78(14) yes
N1 . Cr1 . N12 . 101.47(19) yes
N3 . Cr1 . N12 . 149.5(2) yes
N5 . Cr1 . N12 . 99.56(19) yes
N7 . Cr1 . N12 . 96.70(19) yes
N11 . Cr1 . N12 . 38.40(19) yes
Cr1 . Cr2 . N6 . 58.87(14) yes
Cr1 . Cr2 . N8 . 135.03(14) yes
N6 . Cr2 . N8 . 76.18(19) yes
Cr1 . Cr2 . N10 . 146.66(14) yes
N6 . Cr2 . N10 . 154.3(2) yes
N8 . Cr2 . N10 . 78.15(19) yes
Cr1 . Cr2 . N12 . 33.68(15) yes
N6 . Cr2 . N12 . 92.6(2) yes
N8 . Cr2 . N12 . 168.7(2) yes
N10 . Cr2 . N12 . 113.1(2) yes
Cr1 . Cr2 . N13 . 90.26(14) yes
N6 . Cr2 . N13 . 88.79(19) yes
N8 . Cr2 . N13 . 90.13(18) yes
N10 . Cr2 . N13 . 93.21(18) yes
N12 . Cr2 . N13 . 90.8(2) yes
Cr1 . Cr2 . N14 . 88.88(14) yes
N6 . Cr2 . N14 . 92.29(18) yes
N8 . Cr2 . N14 . 91.74(18) yes
N10 . Cr2 . N14 . 86.53(18) yes
N12 . Cr2 . N14 . 87.5(2) yes
N13 . Cr2 . N14 . 178.02(19) yes
C57 . O1 . C60 . 109.2(5) yes
Cr1 . N1 . N2 . 131.5(4) yes
Cr1 . N1 . C4 . 116.1(4) yes
N2 . N1 . C4 . 109.7(4) yes
N1 . N2 . C2 . 107.1(5) yes
Cr1 . N3 . C5 . 118.8(4) yes
Cr1 . N3 . C9 . 118.5(4) yes
C5 . N3 . C9 . 122.3(5) yes
N5 . N4 . C12 . 105.8(5) yes
N4 . N5 . Cr1 . 132.2(4) yes
N4 . N5 . C10 . 110.2(5) yes
Cr1 . N5 . C10 . 116.3(4) yes
Cr2 . N6 . N7 . 130.5(4) yes
Cr2 . N6 . C23 . 118.8(4) yes
N7 . N6 . C23 . 109.7(4) yes
Cr1 . N7 . N6 . 103.6(3) yes
Cr1 . N7 . C21 . 149.8(4) yes
N6 . N7 . C21 . 106.6(5) yes
Cr2 . N8 . C24 . 120.1(4) yes
Cr2 . N8 . C28 . 118.6(4) yes
C24 . N8 . C28 . 121.2(5) yes
N10 . N9 . C31 . 106.0(5) yes
N9 . N10 . Cr2 . 133.8(4) yes
N9 . N10 . C29 . 109.1(4) yes
Cr2 . N10 . C29 . 115.7(4) yes
Cr1 . N11 . N12 . 72.2(3) yes
Cr1 . N11 . C39 . 149.1(4) yes
N12 . N11 . C39 . 122.7(5) yes
Cr1 . N11 . H112 . 100.5(15) no
N12 . N11 . H112 . 108.2(18) no
C39 . N11 . H112 . 99.5(13) no
Cr1 . N12 . N11 . 69.4(3) yes
Cr1 . N12 . Cr2 . 115.5(2) yes
N11 . N12 . Cr2 . 165.6(4) yes
Cr2 . N13 . C45 . 121.4(4) yes
Cr2 . N13 . H5 . 106.5(16) no
C45 . N13 . H5 . 108.1(16) no
Cr2 . N13 . H28 . 108.5(16) no
C45 . N13 . H28 . 108.1(16) no
H5 . N13 . H28 . 102.6(18) no
Cr2 . N14 . C51 . 119.4(4) yes
Cr2 . N14 . H11 . 109.8(16) no
C51 . N14 . H11 . 109.5(16) no
Cr2 . N14 . H82 . 109.2(16) no
C51 . N14 . H82 . 110.2(16) no
H11 . N14 . H82 . 96.2(18) no
C2 . C1 . C17 . 111.3(5) yes
C2 . C1 . C18 . 107.3(6) yes
C17 . C1 . C18 . 109.3(8) yes
C2 . C1 . C19 . 111.1(6) yes
C17 . C1 . C19 . 109.1(7) yes
C18 . C1 . C19 . 108.7(7) yes
C1 . C2 . N2 . 120.0(5) yes
C1 . C2 . C3 . 130.1(5) yes
N2 . C2 . C3 . 109.8(5) yes
C2 . C3 . C4 . 105.6(5) yes
C2 . C3 . H31 . 127.4 no
C4 . C3 . H31 . 127.0 no
C3 . C4 . N1 . 107.8(5) yes
C3 . C4 . C5 . 137.0(6) yes
N1 . C4 . C5 . 114.8(5) yes
C4 . C5 . N3 . 112.0(5) yes
C4 . C5 . C6 . 128.9(6) yes
N3 . C5 . C6 . 119.0(6) yes
C5 . C6 . C7 . 119.1(6) yes
C5 . C6 . H61 . 120.1 no
C7 . C6 . H61 . 120.9 no
C6 . C7 . C8 . 121.9(6) yes
C6 . C7 . H71 . 119.1 no
C8 . C7 . H71 . 119.1 no
C7 . C8 . C9 . 117.7(6) yes
C7 . C8 . H81 . 121.6 no
C9 . C8 . H81 . 120.7 no
C8 . C9 . N3 . 120.1(6) yes
C8 . C9 . C10 . 128.8(6) yes
N3 . C9 . C10 . 111.1(5) yes
C9 . C10 . N5 . 115.6(5) yes
C9 . C10 . C11 . 136.1(6) yes
N5 . C10 . C11 . 108.3(5) yes
C10 . C11 . C12 . 104.8(5) yes
C10 . C11 . H111 . 127.7 no
C12 . C11 . H111 . 127.5 no
C11 . C12 . N4 . 110.8(5) yes
C11 . C12 . C13 . 129.5(5) yes
N4 . C12 . C13 . 119.6(5) yes
C12 . C13 . C14 . 109.3(5) yes
C12 . C13 . C15 . 108.5(5) yes
C14 . C13 . C15 . 108.9(5) yes
C12 . C13 . C16 . 111.3(5) yes
C14 . C13 . C16 . 108.9(5) yes
C15 . C13 . C16 . 109.9(6) yes
C13 . C14 . H141 . 109.6 no
C13 . C14 . H142 . 109.1 no
H141 . C14 . H142 . 109.5 no
C13 . C14 . H143 . 109.7 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C13 . C15 . H151 . 109.9 no
C13 . C15 . H152 . 109.2 no
H151 . C15 . H152 . 109.5 no
C13 . C15 . H153 . 109.3 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C13 . C16 . H161 . 109.8 no
C13 . C16 . H162 . 108.8 no
H161 . C16 . H162 . 109.5 no
C13 . C16 . H163 . 109.8 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
C1 . C17 . H171 . 110.1 no
C1 . C17 . H172 . 109.5 no
H171 . C17 . H172 . 109.5 no
C1 . C17 . H173 . 108.8 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
C1 . C18 . H181 . 109.2 no
C1 . C18 . H182 . 109.3 no
H181 . C18 . H182 . 109.5 no
C1 . C18 . H183 . 110.0 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C1 . C19 . H191 . 109.2 no
C1 . C19 . H192 . 109.6 no
H191 . C19 . H192 . 109.5 no
C1 . C19 . H193 . 109.7 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
C21 . C20 . C36 . 108.2(5) yes
C21 . C20 . C37 . 109.1(6) yes
C36 . C20 . C37 . 108.7(6) yes
C21 . C20 . C38 . 110.9(5) yes
C36 . C20 . C38 . 110.7(6) yes
C37 . C20 . C38 . 109.2(6) yes
C20 . C21 . N7 . 121.7(6) yes
C20 . C21 . C22 . 128.5(6) yes
N7 . C21 . C22 . 109.7(5) yes
C21 . C22 . C23 . 105.7(5) yes
C21 . C22 . H221 . 127.0 no
C23 . C22 . H221 . 127.2 no
C22 . C23 . N6 . 108.2(5) yes
C22 . C23 . C24 . 137.6(6) yes
N6 . C23 . C24 . 114.1(5) yes
C23 . C24 . N8 . 110.3(5) yes
C23 . C24 . C25 . 129.4(6) yes
N8 . C24 . C25 . 120.3(6) yes
C24 . C25 . C26 . 119.0(6) yes
C24 . C25 . H251 . 120.3 no
C26 . C25 . H251 . 120.7 no
C25 . C26 . C27 . 120.7(6) yes
C25 . C26 . H261 . 119.4 no
C27 . C26 . H261 . 119.8 no
C26 . C27 . C28 . 118.0(6) yes
C26 . C27 . H271 . 121.4 no
C28 . C27 . H271 . 120.6 no
C27 . C28 . N8 . 120.8(5) yes
C27 . C28 . C29 . 127.8(5) yes
N8 . C28 . C29 . 111.4(5) yes
C28 . C29 . N10 . 116.0(5) yes
C28 . C29 . C30 . 135.1(5) yes
N10 . C29 . C30 . 108.4(5) yes
C29 . C30 . C31 . 105.3(5) yes
C29 . C30 . H301 . 127.4 no
C31 . C30 . H301 . 127.4 no
C30 . C31 . N9 . 111.1(5) yes
C30 . C31 . C32 . 129.2(5) yes
N9 . C31 . C32 . 119.6(5) yes
C31 . C32 . C33 . 109.3(6) yes
C31 . C32 . C34 . 108.2(6) yes
C33 . C32 . C34 . 109.6(7) yes
C31 . C32 . C35 . 111.1(5) yes
C33 . C32 . C35 . 109.4(7) yes
C34 . C32 . C35 . 109.2(7) yes
C32 . C33 . H331 . 109.3 no
C32 . C33 . H332 . 110.6 no
H331 . C33 . H332 . 109.5 no
C32 . C33 . H333 . 108.4 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C32 . C34 . H341 . 109.6 no
C32 . C34 . H342 . 108.7 no
H341 . C34 . H342 . 109.5 no
C32 . C34 . H343 . 110.1 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
C32 . C35 . H351 . 109.5 no
C32 . C35 . H352 . 109.3 no
H351 . C35 . H352 . 109.5 no
C32 . C35 . H353 . 109.6 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
C20 . C36 . H361 . 109.7 no
C20 . C36 . H362 . 109.6 no
H361 . C36 . H362 . 109.5 no
C20 . C36 . H363 . 109.1 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C20 . C37 . H371 . 109.3 no
C20 . C37 . H372 . 109.2 no
H371 . C37 . H372 . 109.5 no
C20 . C37 . H373 . 110.0 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C20 . C38 . H381 . 109.5 no
C20 . C38 . H382 . 109.5 no
H381 . C38 . H382 . 109.5 no
C20 . C38 . H383 . 109.3 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
N11 . C39 . C40 . 122.5(5) yes
N11 . C39 . C44 . 117.2(5) yes
C40 . C39 . C44 . 120.3(5) yes
C39 . C40 . C41 . 120.0(6) yes
C39 . C40 . H401 . 119.8 no
C41 . C40 . H401 . 120.2 no
C40 . C41 . C42 . 119.4(6) yes
C40 . C41 . H411 . 120.6 no
C42 . C41 . H411 . 120.1 no
C41 . C42 . C43 . 120.3(6) yes
C41 . C42 . H421 . 119.7 no
C43 . C42 . H421 . 119.9 no
C42 . C43 . C44 . 120.2(6) yes
C42 . C43 . H431 . 119.9 no
C44 . C43 . H431 . 119.9 no
C43 . C44 . C39 . 119.8(6) yes
C43 . C44 . H441 . 120.5 no
C39 . C44 . H441 . 119.7 no
N13 . C45 . C46 . 121.8(7) yes
N13 . C45 . C50 . 119.9(7) yes
C46 . C45 . C50 . 118.2(8) yes
C45 . C46 . C47 . 120.3(8) yes
C45 . C46 . H461 . 119.3 no
C47 . C46 . H461 . 120.4 no
C46 . C47 . C48 . 120.9(8) yes
C46 . C47 . H471 . 118.9 no
C48 . C47 . H471 . 120.2 no
C47 . C48 . C49 . 117.5(9) yes
C47 . C48 . H481 . 121.1 no
C49 . C48 . H481 . 121.5 no
C48 . C49 . C50 . 122.6(9) yes
C48 . C49 . H491 . 118.9 no
C50 . C49 . H491 . 118.5 no
C45 . C50 . C49 . 120.3(9) yes
C45 . C50 . H501 . 118.9 no
C49 . C50 . H501 . 120.7 no
N14 . C51 . C56 . 122.0(6) yes
N14 . C51 . C52 . 118.9(6) yes
C56 . C51 . C52 . 119.1(7) yes
C51 . C52 . C53 . 121.9(7) yes
C51 . C52 . H521 . 118.8 no
C53 . C52 . H521 . 119.2 no
C52 . C53 . C54 . 119.0(9) yes
C52 . C53 . H531 . 120.6 no
C54 . C53 . H531 . 120.4 no
C53 . C54 . C55 . 121.1(9) yes
C53 . C54 . H541 . 119.9 no
C55 . C54 . H541 . 119.0 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
N3 Cr1 N1 N2 -167.4(5) . . . . no
N3 Cr1 N1 C4 -8.4(4) . . . . no
N5 Cr1 N1 N2 -166.5(4) . . . . no
N5 Cr1 N1 C4 -7.5(7) . . . . no
N7 Cr1 N1 N2 79.4(5) . . . . no
N7 Cr1 N1 C4 -121.6(4) . . . . no
N11 Cr1 N1 N2 -55.2(5) . . . . no
N11 Cr1 N1 C4 103.9(4) . . . . no
N12 Cr1 N1 N2 -18.6(5) . . . . no
N12 Cr1 N1 C4 140.4(4) . . . . no
N1 Cr1 N3 C5 6.6(4) . . . . no
N1 Cr1 N3 C9 180.0(5) . . . . no
N5 Cr1 N3 C5 -173.0(5) . . . . no
N5 Cr1 N3 C9 0.4(4) . . . . no
N7 Cr1 N3 C5 96.9(4) . . . . no
N7 Cr1 N3 C9 -89.8(4) . . . . no
N11 Cr1 N3 C5 -77.2(5) . . . . no
N11 Cr1 N3 C9 96.1(4) . . . . no
N12 Cr1 N3 C5 -84.6(6) . . . . no
N12 Cr1 N3 C9 88.8(5) . . . . no
N1 Cr1 N5 N4 -171.1(4) . . . . no
N1 Cr1 N5 C10 -5.6(7) . . . . no
N3 Cr1 N5 N4 -170.2(5) . . . . no
N3 Cr1 N5 C10 -4.7(4) . . . . no
N7 Cr1 N5 N4 -56.9(5) . . . . no
N7 Cr1 N5 C10 108.6(4) . . . . no
N11 Cr1 N5 N4 79.8(5) . . . . no
N11 Cr1 N5 C10 -114.8(4) . . . . no
N12 Cr1 N5 N4 40.8(5) . . . . no
N12 Cr1 N5 C10 -153.8(4) . . . . no
N1 Cr1 N7 N6 -93.0(3) . . . . no
N1 Cr1 N7 C21 85.2(8) . . . . no
N3 Cr1 N7 N6 -171.6(3) . . . . no
N3 Cr1 N7 C21 6.7(8) . . . . no
N5 Cr1 N7 N6 109.4(3) . . . . no
N5 Cr1 N7 C21 -72.4(8) . . . . no
N11 Cr1 N7 N6 0.8(5) . . . . no
N11 Cr1 N7 C21 179.0(7) . . . . no
N12 Cr1 N7 N6 9.2(3) . . . . no
N12 Cr1 N7 C21 -172.6(8) . . . . no
N1 Cr1 N11 N12 110.0(3) . . . . no
N1 Cr1 N11 C39 -14.5(8) . . . . no
N3 Cr1 N11 N12 -174.0(3) . . . . no
N3 Cr1 N11 C39 61.5(8) . . . . no
N5 Cr1 N11 N12 -93.3(3) . . . . no
N5 Cr1 N11 C39 142.2(8) . . . . no
N7 Cr1 N11 N12 13.5(4) . . . . no
N7 Cr1 N11 C39 -111.0(8) . . . . no
N12 Cr1 N11 C39 -124.5(9) . . . . no
N1 Cr1 N12 Cr2 91.8(3) . . . . no
N1 Cr1 N12 N11 -73.5(3) . . . . no
N3 Cr1 N12 Cr2 176.3(3) . . . . no
N3 Cr1 N12 N11 11.0(5) . . . . no
N5 Cr1 N12 Cr2 -101.2(3) . . . . no
N5 Cr1 N12 N11 93.5(3) . . . . no
N7 Cr1 N12 Cr2 -5.1(3) . . . . no
N7 Cr1 N12 N11 -170.3(3) . . . . no
N11 Cr1 N12 Cr2 165.3(5) . . . . no
N8 Cr2 N6 N7 -172.2(5) . . . . no
N8 Cr2 N6 C23 -4.9(4) . . . . no
N10 Cr2 N6 N7 -176.7(4) . . . . no
N10 Cr2 N6 C23 -9.4(7) . . . . no
N12 Cr2 N6 N7 8.9(5) . . . . no
N12 Cr2 N6 C23 176.2(4) . . . . no
N13 Cr2 N6 N7 -81.8(5) . . . . no
N13 Cr2 N6 C23 85.5(4) . . . . no
N14 Cr2 N6 N7 96.6(5) . . . . no
N14 Cr2 N6 C23 -96.2(4) . . . . no
N6 Cr2 N8 C24 1.2(4) . . . . no
N6 Cr2 N8 C28 -175.8(4) . . . . no
N10 Cr2 N8 C24 179.2(4) . . . . no
N10 Cr2 N8 C28 2.2(4) . . . . no
N13 Cr2 N8 C24 -87.6(4) . . . . no
N13 Cr2 N8 C28 95.5(4) . . . . no
N14 Cr2 N8 C24 93.1(4) . . . . no
N14 Cr2 N8 C28 -83.9(4) . . . . no
N6 Cr2 N10 N9 -163.8(4) . . . . no
N6 Cr2 N10 C29 1.4(7) . . . . no
N8 Cr2 N10 N9 -168.2(5) . . . . no
N8 Cr2 N10 C29 -3.0(4) . . . . no
N12 Cr2 N10 N9 10.2(5) . . . . no
N12 Cr2 N10 C29 175.4(4) . . . . no
N13 Cr2 N10 N9 102.4(5) . . . . no
N13 Cr2 N10 C29 -92.5(4) . . . . no
N14 Cr2 N10 N9 -75.7(5) . . . . no
N14 Cr2 N10 C29 89.5(4) . . . . no
N6 Cr2 N12 Cr1 0.5(3) . . . . no
N10 Cr2 N12 Cr1 -176.9(2) . . . . no
N13 Cr2 N12 Cr1 89.3(3) . . . . no
N14 Cr2 N12 Cr1 -91.7(3) . . . . no
N6 Cr2 N13 C45 -51.7(5) . . . . no
N8 Cr2 N13 C45 24.5(5) . . . . no
N10 Cr2 N13 C45 102.6(5) . . . . no
N12 Cr2 N13 C45 -144.3(5) . . . . no
N6 Cr2 N14 C51 68.6(4) . . . . no
N8 Cr2 N14 C51 -7.6(4) . . . . no
N10 Cr2 N14 C51 -85.7(4) . . . . no
N12 Cr2 N14 C51 161.1(4) . . . . no
C57 O1 C60 C59 -24.6(8) . . . . no
C60 O1 C57 C58 21.6(8) . . . . no
N2 N1 C4 C3 -1.2(6) . . . . no
Cr1 N1 C4 C5 9.2(6) . . . . no
C4 N1 N2 C2 -0.3(6) . . . . no
N2 N1 C4 C5 172.6(5) . . . . no
Cr1 N1 N2 C2 159.8(4) . . . . no
Cr1 N1 C4 C3 -164.6(4) . . . . no
N1 N2 C2 C3 1.6(6) . . . . no
N1 N2 C2 C1 -174.7(5) . . . . no
Cr1 N3 C9 C10 3.6(6) . . . . no
C9 N3 C5 C6 1.1(9) . . . . no
C5 N3 C9 C10 176.7(5) . . . . no
Cr1 N3 C5 C4 -3.7(7) . . . . no
Cr1 N3 C5 C6 174.1(5) . . . . no
C5 N3 C9 C8 -1.6(9) . . . . no
C9 N3 C5 C4 -176.8(5) . . . . no
Cr1 N3 C9 C8 -174.7(5) . . . . no
N5 N4 C12 C11 0.5(6) . . . . no
N5 N4 C12 C13 -176.8(5) . . . . no
C12 N4 N5 C10 0.5(6) . . . . no
C12 N4 N5 Cr1 166.6(4) . . . . no
Cr1 N5 C10 C9 8.2(7) . . . . no
N4 N5 C10 C11 -1.3(7) . . . . no
N4 N5 C10 C9 176.7(5) . . . . no
Cr1 N5 C10 C11 -169.9(4) . . . . no
Cr2 N6 C23 C24 7.7(6) . . . . no
C23 N6 N7 C21 0.4(6) . . . . no
C23 N6 N7 Cr1 179.4(4) . . . . no
N7 N6 C23 C22 -0.1(6) . . . . no
Cr2 N6 C23 C22 -169.9(4) . . . . no
Cr2 N6 N7 C21 168.5(4) . . . . no
N7 N6 C23 C24 177.4(5) . . . . no
Cr2 N6 N7 Cr1 -12.4(5) . . . . no
N6 N7 C21 C20 -176.3(5) . . . . no
Cr1 N7 C21 C20 5.6(11) . . . . no
N6 N7 C21 C22 -0.5(6) . . . . no
Cr1 N7 C21 C22 -178.7(6) . . . . no
C28 N8 C24 C23 179.2(5) . . . . no
Cr2 N8 C28 C29 -1.0(6) . . . . no
C24 N8 C28 C29 -178.0(5) . . . . no
Cr2 N8 C28 C27 176.6(4) . . . . no
Cr2 N8 C24 C25 -176.6(4) . . . . no
C24 N8 C28 C27 -0.3(8) . . . . no
C28 N8 C24 C25 0.2(8) . . . . no
Cr2 N8 C24 C23 2.3(6) . . . . no
N10 N9 C31 C30 -0.4(6) . . . . no
N10 N9 C31 C32 -176.9(5) . . . . no
C31 N9 N10 Cr2 166.6(4) . . . . no
C31 N9 N10 C29 0.8(6) . . . . no
Cr2 N10 C29 C28 3.5(6) . . . . no
N9 N10 C29 C30 -0.9(6) . . . . no
Cr2 N10 C29 C30 -169.6(4) . . . . no
N9 N10 C29 C28 172.2(5) . . . . no
N12 N11 C39 C44 -157.6(5) . . . . no
Cr1 N11 C39 C40 132.8(7) . . . . no
N12 N11 C39 C40 21.6(9) . . . . no
C39 N11 N12 Cr1 149.8(5) . . . . no
Cr1 N11 C39 C44 -46.3(11) . . . . no
Cr2 N13 C45 C46 85.5(8) . . . . no
Cr2 N13 C45 C50 -90.2(8) . . . . no
Cr2 N14 C51 C52 -81.0(6) . . . . no
Cr2 N14 C51 C56 97.7(6) . . . . no
C17 C1 C2 N2 -44.6(9) . . . . no
C18 C1 C2 N2 74.9(8) . . . . no
C17 C1 C2 C3 140.0(7) . . . . no
C18 C1 C2 C3 -100.6(9) . . . . no
C19 C1 C2 N2 -166.4(6) . . . . no
C19 C1 C2 C3 18.1(10) . . . . no
C1 C2 C3 C4 173.6(6) . . . . no
N2 C2 C3 C4 -2.3(7) . . . . no
C2 C3 C4 C5 -169.6(7) . . . . no
C2 C3 C4 N1 2.1(7) . . . . no
N1 C4 C5 N3 -3.6(7) . . . . no
C3 C4 C5 N3 167.7(7) . . . . no
C3 C4 C5 C6 -9.8(12) . . . . no
N1 C4 C5 C6 178.9(6) . . . . no
C4 C5 C6 C7 177.3(7) . . . . no
N3 C5 C6 C7 0.0(10) . . . . no
C5 C6 C7 C8 -0.4(11) . . . . no
C6 C7 C8 C9 -0.2(11) . . . . no
C7 C8 C9 N3 1.1(10) . . . . no
C7 C8 C9 C10 -176.9(6) . . . . no
C8 C9 C10 C11 -12.1(12) . . . . no
N3 C9 C10 C11 169.8(7) . . . . no
N3 C9 C10 N5 -7.6(7) . . . . no
C8 C9 C10 N5 170.6(6) . . . . no
N5 C10 C11 C12 1.6(7) . . . . no
C9 C10 C11 C12 -175.9(7) . . . . no
C10 C11 C12 C13 175.7(6) . . . . no
C10 C11 C12 N4 -1.3(7) . . . . no
C11 C12 C13 C16 148.6(7) . . . . no
N4 C12 C13 C14 -154.9(5) . . . . no
C11 C12 C13 C15 -90.3(8) . . . . no
N4 C12 C13 C16 -34.6(8) . . . . no
N4 C12 C13 C15 86.5(7) . . . . no
C11 C12 C13 C14 28.3(8) . . . . no
C36 C20 C21 N7 67.8(7) . . . . no
C38 C20 C21 C22 131.4(7) . . . . no
C38 C20 C21 N7 -53.6(8) . . . . no
C37 C20 C21 C22 11.1(9) . . . . no
C37 C20 C21 N7 -174.0(6) . . . . no
C36 C20 C21 C22 -107.1(7) . . . . no
N7 C21 C22 C23 0.4(7) . . . . no
C20 C21 C22 C23 175.8(6) . . . . no
C21 C22 C23 N6 -0.2(7) . . . . no
C21 C22 C23 C24 -176.8(7) . . . . no
C22 C23 C24 C25 -10.9(12) . . . . no
C22 C23 C24 N8 170.3(7) . . . . no
N6 C23 C24 N8 -6.2(7) . . . . no
N6 C23 C24 C25 172.6(6) . . . . no
C23 C24 C25 C26 -178.6(6) . . . . no
N8 C24 C25 C26 0.1(9) . . . . no
C24 C25 C26 C27 -0.3(10) . . . . no
C25 C26 C27 C28 0.3(9) . . . . no
C26 C27 C28 N8 0.0(9) . . . . no
C26 C27 C28 C29 177.3(6) . . . . no
C27 C28 C29 C30 -8.4(11) . . . . no
C27 C28 C29 N10 -179.1(6) . . . . no
N8 C28 C29 C30 169.1(6) . . . . no
N8 C28 C29 N10 -1.6(7) . . . . no
C28 C29 C30 C31 -170.6(6) . . . . no
N10 C29 C30 C31 0.6(6) . . . . no
C29 C30 C31 N9 -0.2(7) . . . . no
C29 C30 C31 C32 176.0(6) . . . . no
C30 C31 C32 C35 163.0(7) . . . . no
N9 C31 C32 C34 98.7(8) . . . . no
C30 C31 C32 C34 -77.1(9) . . . . no
N9 C31 C32 C35 -21.2(8) . . . . no
N9 C31 C32 C33 -142.1(7) . . . . no
C30 C31 C32 C33 42.1(10) . . . . no
N11 C39 C40 C41 -178.1(6) . . . . no
C44 C39 C40 C41 1.0(10) . . . . no
C40 C39 C44 C43 -0.2(10) . . . . no
N11 C39 C44 C43 179.0(6) . . . . no
C39 C40 C41 C42 -0.4(11) . . . . no
C40 C41 C42 C43 -1.0(13) . . . . no
C41 C42 C43 C44 1.8(13) . . . . no
C42 C43 C44 C39 -1.2(11) . . . . no
C46 C45 C50 C49 1.8(12) . . . . no
C50 C45 C46 C47 2.7(12) . . . . no
N13 C45 C50 C49 177.7(7) . . . . no
N13 C45 C46 C47 -173.1(7) . . . . no
C45 C46 C47 C48 -4.3(13) . . . . no
C46 C47 C48 C49 1.2(14) . . . . no
C47 C48 C49 C50 3.4(14) . . . . no
C48 C49 C50 C45 -5.0(14) . . . . no
N14 C51 C52 C53 176.4(7) . . . . no
C52 C51 C56 C55 1.1(11) . . . . no
N14 C51 C56 C55 -177.6(7) . . . . no
C56 C51 C52 C53 -2.3(11) . . . . no
C51 C52 C53 C54 2.4(12) . . . . no
C52 C53 C54 C55 -1.2(14) . . . . no
C53 C54 C55 C56 0.1(15) . . . . no
C54 C55 C56 C51 0.0(13) . . . . no
O1 C57 C58 C59 -10.2(8) . . . . no
C57 C58 C59 C60 -4.0(9) . . . . no
C58 C59 C60 O1 17.2(9) . . . . no
C61 C62 C63 C64 154.6(14) . . . . no
C62 C63 C64 C65 165.9(14) . . . . no


# looking for ARCHIVE-HKL.CIF 

_vrf_PLAT027_S18013              
;
RESPONSE: Data was collected at a synchrotron sourse with 
rotation around the spindle axis only.
;
