#------------------------------------------------------------------------------
#$Date: 2022-09-06 12:58:49 +0300 (Tue, 06 Sep 2022) $
#$Revision: 277665 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/73/1567312.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1567312
loop_
_publ_author_name
'Reid, Amelia G.'
'Moreno, Juan J.'
'Hooe, Shelby L.'
'Baugh, Kira R.'
'Thomas, Isobel H.'
'Dickie, Diane A.'
'Machan, Charles W.'
_publ_section_title
;
 Inverse potential scaling in co-electrocatalytic activity for CO2
 reduction through redox mediator tuning and catalyst design
;
_journal_issue                   33
_journal_name_full               'Chemical Science'
_journal_page_first              9595
_journal_page_last               9606
_journal_paper_doi               10.1039/D2SC03258A
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C54 H84 Cl Cr N2 O5'
_chemical_formula_weight         928.68
_chemical_name_common            Cr_snow
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_update_record
;
2022-02-08 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.556(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.514(2)
_cell_length_b                   12.1313(11)
_cell_length_c                   32.252(4)
_cell_measurement_reflns_used    2439
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      51.3709
_cell_measurement_theta_min      2.7788
_cell_volume                     10615.7(18)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2457
_diffrn_reflns_av_unetI/netI     0.2051
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33794
_diffrn_reflns_theta_full        54.42
_diffrn_reflns_theta_max         54.42
_diffrn_reflns_theta_min         1.39
_diffrn_source                   'Incoatec Microfocus I\mS'
_exptl_absorpt_coefficient_mu    2.586
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4024
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         6496
_refine_ls_number_restraints     568
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.2037
_refine_ls_R_factor_gt           0.1291
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3138
_refine_ls_wR_factor_ref         0.3808
_reflns_number_gt                3516
_reflns_number_total             6496
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc03258a3.cif
_cod_data_source_block           Machan_Cr_snow
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1567306--1567312.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1567312
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr Cr1 0.27442(8) 0.62843(17) 0.36601(8) 0.0374(7) Uani d . . . 1.0 . .
Cl Cl1 0.26381(13) 0.4848(2) 0.31783(12) 0.0454(10) Uani d . . . 1.0 . .
O O1 0.2310(3) 0.5668(7) 0.3990(3) 0.043(2) Uani d . . . 1.0 . .
O O2 0.3325(3) 0.5659(7) 0.3978(3) 0.039(2) Uani d . . . 1.0 . .
O O3 0.2842(4) 0.7624(7) 0.4058(4) 0.051(3) Uani d . . D 1.0 . .
H H3A 0.261(4) 0.805(12) 0.393(5) 0.076 Uiso d U . D 1.0 . .
H H3B 0.305(5) 0.763(15) 0.430(3) 0.076 Uiso d U . D 1.0 . .
O O4 0.3634(7) 0.7784(17) 0.4684(9) 0.151(8) Uani d . . . 1.0 . .
N N1 0.2187(4) 0.7105(8) 0.3308(4) 0.037(3) Uani d . . . 1.0 . .
N N2 0.3152(4) 0.7110(8) 0.3297(4) 0.037(3) Uani d . . . 1.0 . .
C C1 0.1821(5) 0.5638(10) 0.3950(5) 0.043(3) Uani d . . . 1.0 . .
C C2 0.1593(5) 0.4870(11) 0.4190(5) 0.044(3) Uani d . . . 1.0 . .
C C3 0.1106(5) 0.4848(12) 0.4153(6) 0.050(4) Uani d . . . 1.0 . .
H H3 0.096284 0.435595 0.432703 0.06 Uiso calc U . R 1.0 . .
C C4 0.0785(5) 0.5523(11) 0.3864(5) 0.040(3) Uani d . . . 1.0 . .
C C5 0.0985(5) 0.6233(11) 0.3629(5) 0.036(3) Uani d . . . 1.0 . .
H H5 0.077576 0.670279 0.344307 0.044 Uiso calc U . R 1.0 . .
C C6 0.1520(5) 0.6314(10) 0.3650(5) 0.037(3) Uani d . . . 1.0 . .
C C7 0.1695(5) 0.7062(9) 0.3350(5) 0.035(3) Uani d . . . 1.0 . .
C C8 0.1373(5) 0.7709(11) 0.3058(5) 0.044(4) Uani d . . . 1.0 . .
H H8 0.103496 0.773236 0.308736 0.053 Uiso calc U . R 1.0 . .
C C9 0.1512(5) 0.8297(11) 0.2740(5) 0.041(3) Uani d . . . 1.0 . .
C C10 0.2011(5) 0.8302(11) 0.2710(5) 0.040(3) Uani d . . . 1.0 . .
H H10 0.212974 0.870308 0.249403 0.048 Uiso calc U . R 1.0 . .
C C11 0.2323(4) 0.7713(10) 0.2998(5) 0.036(3) Uani d . . . 1.0 . .
C C12 0.2877(5) 0.7737(12) 0.2992(6) 0.043(4) Uani d . . . 1.0 . .
C C13 0.3081(5) 0.8340(11) 0.2702(5) 0.040(3) Uani d . . . 1.0 . .
H H13 0.287776 0.875713 0.249178 0.048 Uiso calc U . R 1.0 . .
C C14 0.3591(5) 0.8327(10) 0.2722(5) 0.042(3) Uani d . . . 1.0 . .
C C15 0.3865(5) 0.7725(10) 0.3045(6) 0.044(4) Uani d . . . 1.0 . .
H H15 0.42148 0.776082 0.308066 0.052 Uiso calc U . R 1.0 . .
C C16 0.3650(5) 0.7072(9) 0.3320(5) 0.033(3) Uani d . . . 1.0 . .
C C17 0.3958(4) 0.6315(10) 0.3608(5) 0.033(3) Uani d . . . 1.0 . .
C C18 0.4483(5) 0.6230(11) 0.3585(5) 0.035(3) Uani d . . . 1.0 . .
H H18 0.461444 0.6718 0.340102 0.042 Uiso calc U . R 1.0 . .
C C19 0.4786(5) 0.5522(11) 0.3802(5) 0.038(3) Uani d . . . 1.0 . .
C C20 0.4597(5) 0.4850(11) 0.4081(5) 0.038(3) Uani d . . . 1.0 . .
H H20 0.481377 0.433646 0.423881 0.046 Uiso calc U . R 1.0 . .
C C21 0.4109(5) 0.4871(11) 0.4149(5) 0.041(3) Uani d . . . 1.0 . .
C C22 0.3777(5) 0.5623(10) 0.3900(4) 0.032(3) Uani d . . . 1.0 . .
C C23 0.1918(6) 0.4065(10) 0.4491(5) 0.046(3) Uani d . . . 1.0 . .
C C24 0.1606(6) 0.3326(14) 0.4742(6) 0.063(5) Uani d . . . 1.0 . .
H H24A 0.143516 0.379173 0.49208 0.095 Uiso calc U . R 1.0 . .
H H24B 0.182338 0.281025 0.491869 0.095 Uiso calc U . R 1.0 . .
H H24C 0.136309 0.291265 0.454564 0.095 Uiso calc U . R 1.0 . .
C C25 0.2204(6) 0.3312(13) 0.4225(6) 0.059(4) Uani d . . . 1.0 . .
H H25A 0.196958 0.287048 0.403085 0.088 Uiso calc U . R 1.0 . .
H H25B 0.242326 0.282098 0.441164 0.088 Uiso calc U . R 1.0 . .
H H25C 0.240008 0.37692 0.406395 0.088 Uiso calc U . R 1.0 . .
C C26 0.2285(6) 0.4689(14) 0.4818(6) 0.060(4) Uani d . . . 1.0 . .
H H26A 0.250281 0.513712 0.467448 0.09 Uiso calc U . R 1.0 . .
H H26B 0.24826 0.41603 0.500466 0.09 Uiso calc U . R 1.0 . .
H H26C 0.210479 0.516954 0.49841 0.09 Uiso calc U . R 1.0 . .
C C27 0.0221(5) 0.5407(12) 0.3845(7) 0.059(4) Uani d . . . 1.0 . .
C C28 0.0080(5) 0.5729(13) 0.4271(6) 0.064(3) Uani d . . . 1.0 . .
H H28A 0.023588 0.52188 0.448868 0.096 Uiso calc U . R 1.0 . .
H H28B -0.027904 0.569239 0.425195 0.096 Uiso calc U . R 1.0 . .
H H28C 0.019261 0.648171 0.434388 0.096 Uiso calc U . R 1.0 . .
C C29 -0.0063(5) 0.6147(13) 0.3502(6) 0.064(3) Uani d . . . 1.0 . .
H H29A 0.004466 0.691291 0.355074 0.096 Uiso calc U . R 1.0 . .
H H29B -0.041702 0.609434 0.350916 0.096 Uiso calc U . R 1.0 . .
H H29C 0.000116 0.590707 0.322562 0.096 Uiso calc U . R 1.0 . .
C C30 0.0054(5) 0.4196(13) 0.3727(7) 0.064(3) Uani d . . . 1.0 . .
H H30A 0.014414 0.400377 0.345429 0.096 Uiso calc U . R 1.0 . .
H H30B -0.03039 0.413785 0.370959 0.096 Uiso calc U . R 1.0 . .
H H30C 0.021764 0.369017 0.394268 0.096 Uiso calc U . R 1.0 . .
C C31 0.1140(5) 0.8924(13) 0.2420(6) 0.047(3) Uani d . . . 1.0 . .
C C32 0.0608(5) 0.8789(16) 0.2490(6) 0.059(5) Uani d . . . 1.0 . .
H H32A 0.053241 0.800294 0.251078 0.088 Uiso calc U . R 1.0 . .
H H32B 0.038436 0.911455 0.225344 0.088 Uiso calc U . R 1.0 . .
H H32C 0.056463 0.916149 0.275109 0.088 Uiso calc U . R 1.0 . .
C C33 0.1273(6) 1.0165(13) 0.2449(6) 0.060(5) Uani d . . . 1.0 . .
H H33A 0.127621 1.042251 0.273737 0.089 Uiso calc U . R 1.0 . .
H H33B 0.102681 1.058245 0.225644 0.089 Uiso calc U . R 1.0 . .
H H33C 0.159891 1.02744 0.237148 0.089 Uiso calc U . R 1.0 . .
C C34 0.1173(6) 0.8534(14) 0.1976(5) 0.057(4) Uani d . . . 1.0 . .
H H34A 0.150479 0.868177 0.191582 0.085 Uiso calc U . R 1.0 . .
H H34B 0.092994 0.892902 0.17736 0.085 Uiso calc U . R 1.0 . .
H H34C 0.11071 0.774079 0.195439 0.085 Uiso calc U . R 1.0 . .
C C35 0.3817(5) 0.8987(13) 0.2398(6) 0.054(4) Uani d . . . 1.0 . .
C C36 0.3700(6) 1.0219(12) 0.2438(6) 0.057(4) Uani d . . . 1.0 . .
H H36A 0.33762 1.038174 0.227329 0.086 Uiso calc U . R 1.0 . .
H H36B 0.395204 1.066136 0.233298 0.086 Uiso calc U . R 1.0 . .
H H36C 0.369897 1.039821 0.273426 0.086 Uiso calc U . R 1.0 . .
C C37 0.3612(5) 0.8591(12) 0.1953(6) 0.052(4) Uani d . . . 1.0 . .
H H37A 0.37048 0.781944 0.19223 0.078 Uiso calc U . R 1.0 . .
H H37B 0.374698 0.904504 0.174818 0.078 Uiso calc U . R 1.0 . .
H H37C 0.325162 0.865498 0.190392 0.078 Uiso calc U . R 1.0 . .
C C38 0.4389(5) 0.8867(17) 0.2466(6) 0.070(6) Uani d . . . 1.0 . .
H H38A 0.45346 0.925933 0.272188 0.105 Uiso calc U . R 1.0 . .
H H38B 0.451528 0.918042 0.222411 0.105 Uiso calc U . R 1.0 . .
H H38C 0.447802 0.808451 0.249325 0.105 Uiso calc U . R 1.0 . .
C C39 0.5338(5) 0.5487(11) 0.3771(6) 0.047(3) Uani d . . . 1.0 . .
C C40 0.5635(5) 0.5911(14) 0.4160(6) 0.062(4) Uani d . . . 1.0 . .
H H40A 0.556974 0.669912 0.418757 0.092 Uiso calc U . R 1.0 . .
H H40B 0.598586 0.580034 0.414968 0.092 Uiso calc U . R 1.0 . .
H H40C 0.554798 0.551479 0.440226 0.092 Uiso calc U . R 1.0 . .
C C41 0.5453(5) 0.6141(12) 0.3391(6) 0.053(4) Uani d . . . 1.0 . .
H H41A 0.52523 0.585936 0.313383 0.079 Uiso calc U . R 1.0 . .
H H41B 0.580333 0.606003 0.337196 0.079 Uiso calc U . R 1.0 . .
H H41C 0.537805 0.692235 0.342578 0.079 Uiso calc U . R 1.0 . .
C C42 0.5484(5) 0.4249(11) 0.3710(6) 0.048(4) Uani d . . . 1.0 . .
H H42A 0.541363 0.380841 0.394754 0.072 Uiso calc U . R 1.0 . .
H H42B 0.583641 0.420367 0.369499 0.072 Uiso calc U . R 1.0 . .
H H42C 0.529265 0.396343 0.344828 0.072 Uiso calc U . R 1.0 . .
C C43 0.3907(6) 0.4036(12) 0.4441(5) 0.047(3) Uani d . . . 1.0 . .
C C44 0.3665(6) 0.4625(13) 0.4765(5) 0.057(4) Uani d . . . 1.0 . .
H H44A 0.390369 0.512091 0.493022 0.085 Uiso calc U . R 1.0 . .
H H44B 0.354972 0.408325 0.495222 0.085 Uiso calc U . R 1.0 . .
H H44C 0.338397 0.505455 0.462331 0.085 Uiso calc U . R 1.0 . .
C C45 0.3546(6) 0.3266(12) 0.4174(6) 0.055(4) Uani d . . . 1.0 . .
H H45A 0.329743 0.370184 0.399175 0.082 Uiso calc U . R 1.0 . .
H H45B 0.338394 0.279772 0.435792 0.082 Uiso calc U . R 1.0 . .
H H45C 0.372437 0.28019 0.400093 0.082 Uiso calc U . R 1.0 . .
C C46 0.4333(6) 0.3285(14) 0.4678(6) 0.058(5) Uani d . . . 1.0 . .
H H46A 0.449616 0.290038 0.44715 0.087 Uiso calc U . R 1.0 . .
H H46B 0.419441 0.274433 0.485105 0.087 Uiso calc U . R 1.0 . .
H H46C 0.457434 0.374561 0.485781 0.087 Uiso calc U . R 1.0 . .
C C47 0.3181(10) 0.724(3) 0.5233(12) 0.172(13) Uani d . . . 1.0 . .
H H47A 0.295037 0.719323 0.49669 0.259 Uiso calc U . R 1.0 . .
H H47B 0.305113 0.775083 0.54228 0.259 Uiso calc U . R 1.0 . .
H H47C 0.322332 0.650942 0.536239 0.259 Uiso calc U . R 1.0 . .
C C48 0.3690(9) 0.767(2) 0.5146(11) 0.143(10) Uani d . . . 1.0 . .
H H48A 0.377019 0.83901 0.528495 0.172 Uiso calc U . R 1.0 . .
H H48B 0.395479 0.713925 0.52508 0.172 Uiso calc U . R 1.0 . .
C C49 0.4039(9) 0.836(2) 0.4541(12) 0.146(10) Uani d . . . 1.0 . .
H H49A 0.408494 0.909002 0.467718 0.176 Uiso calc U . R 1.0 . .
H H49B 0.396383 0.846673 0.423324 0.176 Uiso calc U . R 1.0 . .
C C50 0.4507(9) 0.768(2) 0.4654(11) 0.145(12) Uani d . . . 1.0 . .
H H50A 0.449221 0.70395 0.446627 0.218 Uiso calc U . R 1.0 . .
H H50B 0.453824 0.742562 0.494566 0.218 Uiso calc U . R 1.0 . .
H H50C 0.479319 0.813334 0.462212 0.218 Uiso calc U . R 1.0 . .
O O5 0.2728(11) 0.9771(18) 0.3722(9) 0.159(8) Uani d . P D 0.826(19) A 1
C C51 0.2752(17) 1.114(4) 0.3296(14) 0.196(9) Uani d . P D 0.826(19) A 1
H H51A 0.29144 1.171883 0.315383 0.294 Uiso calc U P R 0.826(19) A 1
H H51B 0.257338 1.064382 0.308545 0.294 Uiso calc U P R 0.826(19) A 1
H H51C 0.252051 1.148708 0.345694 0.294 Uiso calc U P R 0.826(19) A 1
C C52 0.3217(16) 1.037(5) 0.3651(18) 0.196(9) Uani d . P D 0.826(19) A 1
H H52A 0.344443 0.992033 0.35133 0.235 Uiso calc U P R 0.826(19) A 1
H H52B 0.339006 1.078764 0.389538 0.235 Uiso calc U P R 0.826(19) A 1
C C53 0.2223(17) 1.029(4) 0.3793(17) 0.196(9) Uani d . P D 0.826(19) A 1
H H53A 0.198787 1.03195 0.352553 0.235 Uiso calc U P R 0.826(19) A 1
H H53B 0.227189 1.103906 0.391046 0.235 Uiso calc U P R 0.826(19) A 1
C C54 0.1995(16) 0.937(4) 0.4164(16) 0.196(9) Uani d . P D 0.826(19) A 1
H H54A 0.167826 0.96469 0.422227 0.294 Uiso calc U P R 0.826(19) A 1
H H54B 0.195052 0.862965 0.404323 0.294 Uiso calc U P R 0.826(19) A 1
H H54C 0.223285 0.934493 0.442587 0.294 Uiso calc U P R 0.826(19) A 1
O O5A 0.299(4) 0.992(8) 0.422(3) 0.159(8) Uani d . P D 0.174(19) A 2
C C51A 0.300(7) 1.03(3) 0.357(5) 0.196(9) Uani d . P D 0.174(19) A 2
H H51D 0.315476 1.039507 0.331771 0.294 Uiso calc U P R 0.174(19) A 2
H H51E 0.274358 0.973907 0.351575 0.294 Uiso calc U P R 0.174(19) A 2
H H51F 0.285643 1.100309 0.363729 0.294 Uiso calc U P R 0.174(19) A 2
C C52A 0.347(4) 0.987(17) 0.401(6) 0.196(9) Uani d . P D 0.174(19) A 2
H H52C 0.360858 0.912696 0.398654 0.235 Uiso calc U P R 0.174(19) A 2
H H52D 0.372475 1.042812 0.411165 0.235 Uiso calc U P R 0.174(19) A 2
C C53A 0.255(4) 1.078(10) 0.412(7) 0.196(9) Uani d . P D 0.174(19) A 2
H H53C 0.262489 1.133994 0.391216 0.235 Uiso calc U P R 0.174(19) A 2
H H53D 0.249016 1.11536 0.437421 0.235 Uiso calc U P R 0.174(19) A 2
C C54A 0.202(5) 0.996(19) 0.389(8) 0.196(9) Uani d . P D 0.174(19) A 2
H H54D 0.172951 1.043607 0.381741 0.294 Uiso calc U P R 0.174(19) A 2
H H54E 0.208509 0.95862 0.363423 0.294 Uiso calc U P R 0.174(19) A 2
H H54F 0.195118 0.9401 0.409345 0.294 Uiso calc U P R 0.174(19) A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cr1 O2 . . 95.3(4) ?
O1 Cr1 N1 . . 91.2(4) ?
O2 Cr1 N1 . . 172.6(4) ?
O1 Cr1 N2 . . 172.8(4) ?
O2 Cr1 N2 . . 90.7(4) ?
N1 Cr1 N2 . . 82.6(4) ?
O1 Cr1 O3 . . 89.5(4) ?
O2 Cr1 O3 . . 88.2(4) ?
N1 Cr1 O3 . . 88.3(4) ?
N2 Cr1 O3 . . 86.7(5) ?
O1 Cr1 Cl1 . . 93.4(3) ?
O2 Cr1 Cl1 . . 93.6(3) ?
N1 Cr1 Cl1 . . 89.7(4) ?
N2 Cr1 Cl1 . . 90.2(4) ?
O3 Cr1 Cl1 . . 176.5(4) ?
C1 O1 Cr1 . . 133.0(10) ?
C22 O2 Cr1 . . 130.3(9) ?
Cr1 O3 H3A . . 99.(10) ?
Cr1 O3 H3B . . 123.(10) ?
H3A O3 H3B . . 137.(10) ?
C49 O4 C48 . . 114.(2) ?
C11 N1 C7 . . 119.5(11) ?
C11 N1 Cr1 . . 114.2(8) ?
C7 N1 Cr1 . . 126.2(9) ?
C16 N2 C12 . . 119.4(12) ?
C16 N2 Cr1 . . 127.1(9) ?
C12 N2 Cr1 . . 113.5(9) ?
O1 C1 C2 . . 119.8(12) ?
O1 C1 C6 . . 120.9(13) ?
C2 C1 C6 . . 119.2(13) ?
C3 C2 C1 . . 119.7(14) ?
C3 C2 C23 . . 120.8(14) ?
C1 C2 C23 . . 119.4(12) ?
C2 C3 C4 . . 123.6(15) ?
C2 C3 H3 . . 118.2 ?
C4 C3 H3 . . 118.2 ?
C5 C4 C3 . . 118.3(13) ?
C5 C4 C27 . . 122.9(14) ?
C3 C4 C27 . . 118.8(14) ?
C4 C5 C6 . . 121.8(14) ?
C4 C5 H5 . . 119.1 ?
C6 C5 H5 . . 119.1 ?
C1 C6 C7 . . 126.0(12) ?
C1 C6 C5 . . 117.2(13) ?
C7 C6 C5 . . 116.8(13) ?
N1 C7 C8 . . 115.3(13) ?
N1 C7 C6 . . 121.6(12) ?
C8 C7 C6 . . 122.9(12) ?
C9 C8 C7 . . 124.7(13) ?
C9 C8 H8 . . 117.6 ?
C7 C8 H8 . . 117.6 ?
C8 C9 C10 . . 117.4(13) ?
C8 C9 C31 . . 122.1(13) ?
C10 C9 C31 . . 120.5(14) ?
C11 C10 C9 . . 117.9(14) ?
C11 C10 H10 . . 121.1 ?
C9 C10 H10 . . 121.1 ?
N1 C11 C10 . . 125.1(12) ?
N1 C11 C12 . . 114.9(13) ?
C10 C11 C12 . . 119.9(14) ?
N2 C12 C13 . . 122.9(12) ?
N2 C12 C11 . . 114.5(13) ?
C13 C12 C11 . . 122.5(14) ?
C12 C13 C14 . . 118.8(14) ?
C12 C13 H13 . . 120.6 ?
C14 C13 H13 . . 120.6 ?
C15 C14 C13 . . 117.3(14) ?
C15 C14 C35 . . 123.8(12) ?
C13 C14 C35 . . 118.8(13) ?
C14 C15 C16 . . 122.8(12) ?
C14 C15 H15 . . 118.6 ?
C16 C15 H15 . . 118.6 ?
N2 C16 C15 . . 118.4(12) ?
N2 C16 C17 . . 121.8(12) ?
C15 C16 C17 . . 119.7(12) ?
C22 C17 C18 . . 117.0(12) ?
C22 C17 C16 . . 124.1(11) ?
C18 C17 C16 . . 118.9(12) ?
C19 C18 C17 . . 124.2(14) ?
C19 C18 H18 . . 117.9 ?
C17 C18 H18 . . 117.9 ?
C18 C19 C20 . . 117.4(13) ?
C18 C19 C39 . . 121.8(14) ?
C20 C19 C39 . . 120.7(13) ?
C19 C20 C21 . . 124.7(13) ?
C19 C20 H20 . . 117.7 ?
C21 C20 H20 . . 117.7 ?
C20 C21 C22 . . 117.5(14) ?
C20 C21 C43 . . 122.4(12) ?
C22 C21 C43 . . 119.7(12) ?
O2 C22 C17 . . 124.1(11) ?
O2 C22 C21 . . 116.6(12) ?
C17 C22 C21 . . 119.1(12) ?
C26 C23 C2 . . 111.4(11) ?
C26 C23 C25 . . 109.5(14) ?
C2 C23 C25 . . 108.4(13) ?
C26 C23 C24 . . 106.5(14) ?
C2 C23 C24 . . 112.2(13) ?
C25 C23 C24 . . 108.8(12) ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C23 C25 H25A . . 109.5 ?
C23 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C23 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C23 C26 H26A . . 109.5 ?
C23 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C23 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C29 C27 C28 . . 108.7(13) ?
C29 C27 C4 . . 111.3(13) ?
C28 C27 C4 . . 109.9(14) ?
C29 C27 C30 . . 106.2(15) ?
C28 C27 C30 . . 110.3(14) ?
C4 C27 C30 . . 110.3(12) ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C27 C29 H29A . . 109.5 ?
C27 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C27 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C27 C30 H30A . . 109.5 ?
C27 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C27 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C34 C31 C32 . . 108.3(14) ?
C34 C31 C9 . . 110.0(12) ?
C32 C31 C9 . . 113.3(13) ?
C34 C31 C33 . . 108.0(14) ?
C32 C31 C33 . . 108.5(13) ?
C9 C31 C33 . . 108.5(13) ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C31 C33 H33A . . 109.5 ?
C31 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C31 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C31 C34 H34A . . 109.5 ?
C31 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C31 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C37 C35 C14 . . 110.4(13) ?
C37 C35 C36 . . 109.6(13) ?
C14 C35 C36 . . 109.6(14) ?
C37 C35 C38 . . 108.0(14) ?
C14 C35 C38 . . 111.7(13) ?
C36 C35 C38 . . 107.4(14) ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C35 C37 H37A . . 109.5 ?
C35 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C35 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C35 C38 H38A . . 109.5 ?
C35 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C35 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C40 C39 C41 . . 109.9(13) ?
C40 C39 C19 . . 110.5(14) ?
C41 C39 C19 . . 111.9(12) ?
C40 C39 C42 . . 108.9(13) ?
C41 C39 C42 . . 107.6(13) ?
C19 C39 C42 . . 108.0(11) ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C39 C41 H41A . . 109.5 ?
C39 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C39 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C39 C42 H42A . . 109.5 ?
C39 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C39 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C44 C43 C45 . . 111.1(14) ?
C44 C43 C21 . . 110.8(12) ?
C45 C43 C21 . . 108.9(13) ?
C44 C43 C46 . . 108.5(13) ?
C45 C43 C46 . . 106.4(12) ?
C21 C43 C46 . . 111.0(12) ?
C43 C44 H44A . . 109.5 ?
C43 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C43 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C43 C45 H45A . . 109.5 ?
C43 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C43 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C43 C46 H46A . . 109.5 ?
C43 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C43 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
C48 C47 H47A . . 109.5 ?
C48 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C48 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
O4 C48 C47 . . 105.(2) ?
O4 C48 H48A . . 110.7 ?
C47 C48 H48A . . 110.7 ?
O4 C48 H48B . . 110.7 ?
C47 C48 H48B . . 110.7 ?
H48A C48 H48B . . 108.8 ?
O4 C49 C50 . . 109.(2) ?
O4 C49 H49A . . 109.8 ?
C50 C49 H49A . . 109.8 ?
O4 C49 H49B . . 109.8 ?
C50 C49 H49B . . 109.8 ?
H49A C49 H49B . . 108.3 ?
C49 C50 H50A . . 109.5 ?
C49 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C49 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
C53 O5 C52 . . 129.(3) ?
C52 C51 H51A . . 109.5 ?
C52 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C52 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
O5 C52 C51 . . 79.(3) ?
O5 C52 H52A . . 115.4 ?
C51 C52 H52A . . 115.4 ?
O5 C52 H52B . . 115.4 ?
C51 C52 H52B . . 115.4 ?
H52A C52 H52B . . 112.5 ?
O5 C53 C54 . . 105.(3) ?
O5 C53 H53A . . 110.7 ?
C54 C53 H53A . . 110.7 ?
O5 C53 H53B . . 110.7 ?
C54 C53 H53B . . 110.7 ?
H53A C53 H53B . . 108.8 ?
C53 C54 H54A . . 109.5 ?
C53 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
C53 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
C52A O5A C53A . . 127.(5) ?
C52A C51A H51D . . 109.5 ?
C52A C51A H51E . . 109.5 ?
H51D C51A H51E . . 109.5 ?
C52A C51A H51F . . 109.5 ?
H51D C51A H51F . . 109.5 ?
H51E C51A H51F . . 109.5 ?
O5A C52A C51A . . 78.(3) ?
O5A C52A H52C . . 115.6 ?
C51A C52A H52C . . 115.6 ?
O5A C52A H52D . . 115.6 ?
C51A C52A H52D . . 115.6 ?
H52C C52A H52D . . 112.6 ?
O5A C53A C54A . . 105.(4) ?
O5A C53A H53C . . 110.7 ?
C54A C53A H53C . . 110.7 ?
O5A C53A H53D . . 110.7 ?
C54A C53A H53D . . 110.7 ?
H53C C53A H53D . . 108.8 ?
C53A C54A H54D . . 109.5 ?
C53A C54A H54E . . 109.5 ?
H54D C54A H54E . . 109.5 ?
C53A C54A H54F . . 109.5 ?
H54D C54A H54F . . 109.5 ?
H54E C54A H54F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 O1 . 1.881(10) ?
Cr1 O2 . 1.908(9) ?
Cr1 N1 . 2.014(11) ?
Cr1 N2 . 2.019(12) ?
Cr1 O3 . 2.060(10) ?
Cr1 Cl1 . 2.320(4) ?
O1 C1 . 1.331(17) ?
O2 C22 . 1.309(16) ?
O3 H3A . 0.88(2) ?
O3 H3B . 0.88(2) ?
O4 C49 . 1.45(3) ?
O4 C48 . 1.48(4) ?
N1 C11 . 1.344(18) ?
N1 C7 . 1.383(18) ?
N2 C16 . 1.361(17) ?
N2 C12 . 1.367(18) ?
C1 C2 . 1.42(2) ?
C1 C6 . 1.43(2) ?
C2 C3 . 1.32(2) ?
C2 C23 . 1.55(2) ?
C3 C4 . 1.43(2) ?
C3 H3 . 0.95 ?
C4 C5 . 1.32(2) ?
C4 C27 . 1.55(2) ?
C5 C6 . 1.466(18) ?
C5 H5 . 0.95 ?
C6 C7 . 1.46(2) ?
C7 C8 . 1.42(2) ?
C8 C9 . 1.36(2) ?
C8 H8 . 0.95 ?
C9 C10 . 1.39(2) ?
C9 C31 . 1.53(2) ?
C10 C11 . 1.36(2) ?
C10 H10 . 0.95 ?
C11 C12 . 1.529(16) ?
C12 C13 . 1.38(2) ?
C13 C14 . 1.39(2) ?
C13 H13 . 0.95 ?
C14 C15 . 1.39(2) ?
C14 C35 . 1.53(2) ?
C15 C16 . 1.391(19) ?
C15 H15 . 0.95 ?
C16 C17 . 1.470(19) ?
C17 C22 . 1.413(19) ?
C17 C18 . 1.463(18) ?
C18 C19 . 1.31(2) ?
C18 H18 . 0.95 ?
C19 C20 . 1.38(2) ?
C19 C39 . 1.54(2) ?
C20 C21 . 1.394(19) ?
C20 H20 . 0.95 ?
C21 C22 . 1.440(18) ?
C21 C43 . 1.55(2) ?
C23 C26 . 1.53(2) ?
C23 C25 . 1.56(2) ?
C23 C24 . 1.56(2) ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 C29 . 1.53(2) ?
C27 C28 . 1.54(3) ?
C27 C30 . 1.57(2) ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 C34 . 1.52(2) ?
C31 C32 . 1.53(2) ?
C31 C33 . 1.55(2) ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 C37 . 1.53(2) ?
C35 C36 . 1.54(2) ?
C35 C38 . 1.56(2) ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 C40 . 1.47(2) ?
C39 C41 . 1.54(2) ?
C39 C42 . 1.576(18) ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 C44 . 1.51(2) ?
C43 C45 . 1.52(2) ?
C43 C46 . 1.578(19) ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
C47 C48 . 1.56(4) ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
C49 C50 . 1.52(3) ?
C49 H49A . 0.99 ?
C49 H49B . 0.99 ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?
O5 C53 . 1.58(3) ?
O5 C52 . 1.58(3) ?
C51 C52 . 1.83(5) ?
C51 H51A . 0.98 ?
C51 H51B . 0.98 ?
C51 H51C . 0.98 ?
C52 H52A . 0.99 ?
C52 H52B . 0.99 ?
C53 C54 . 1.82(5) ?
C53 H53A . 0.99 ?
C53 H53B . 0.99 ?
C54 H54A . 0.98 ?
C54 H54B . 0.98 ?
C54 H54C . 0.98 ?
O5A C52A . 1.58(4) ?
O5A C53A . 1.58(4) ?
C51A C52A . 1.83(5) ?
C51A H51D . 0.98 ?
C51A H51E . 0.98 ?
C51A H51F . 0.98 ?
C52A H52C . 0.99 ?
C52A H52D . 0.99 ?
C53A C54A . 1.82(5) ?
C53A H53C . 0.99 ?
C53A H53D . 0.99 ?
C54A H54D . 0.98 ?
C54A H54E . 0.98 ?
C54A H54F . 0.98 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3A O5 . 0.88(2) 2.23(15) 2.82(3) 124.(14) ?
O3 H3B O4 . 0.88(2) 1.87(6) 2.72(2) 162.(17) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 Cr1 O1 C1 . . . . -172.9(12) ?
N1 Cr1 O1 C1 . . . . 10.8(12) ?
O3 Cr1 O1 C1 . . . . 99.0(12) ?
Cl1 Cr1 O1 C1 . . . . -78.9(12) ?
Cr1 O1 C1 C2 . . . . 163.5(11) ?
Cr1 O1 C1 C6 . . . . -12.(2) ?
O1 C1 C2 C3 . . . . 179.4(15) ?
C6 C1 C2 C3 . . . . -5.(2) ?
O1 C1 C2 C23 . . . . -1.(2) ?
C6 C1 C2 C23 . . . . 175.1(13) ?
C1 C2 C3 C4 . . . . 3.(2) ?
C23 C2 C3 C4 . . . . -176.4(14) ?
C2 C3 C4 C5 . . . . -2.(2) ?
C2 C3 C4 C27 . . . . 179.0(16) ?
C3 C4 C5 C6 . . . . 2.(2) ?
C27 C4 C5 C6 . . . . -179.1(14) ?
O1 C1 C6 C7 . . . . 2.(2) ?
C2 C1 C6 C7 . . . . -173.6(13) ?
O1 C1 C6 C5 . . . . -179.5(13) ?
C2 C1 C6 C5 . . . . 5.(2) ?
C4 C5 C6 C1 . . . . -3.(2) ?
C4 C5 C6 C7 . . . . 175.0(13) ?
C11 N1 C7 C8 . . . . -1.4(18) ?
Cr1 N1 C7 C8 . . . . -179.2(10) ?
C11 N1 C7 C6 . . . . 172.8(12) ?
Cr1 N1 C7 C6 . . . . -5.0(18) ?
C1 C6 C7 N1 . . . . 6.(2) ?
C5 C6 C7 N1 . . . . -172.2(12) ?
C1 C6 C7 C8 . . . . 179.7(14) ?
C5 C6 C7 C8 . . . . 2.(2) ?
N1 C7 C8 C9 . . . . 3.(2) ?
C6 C7 C8 C9 . . . . -170.8(14) ?
C7 C8 C9 C10 . . . . -3.(2) ?
C7 C8 C9 C31 . . . . 176.3(14) ?
C8 C9 C10 C11 . . . . 0.(2) ?
C31 C9 C10 C11 . . . . -178.8(14) ?
C7 N1 C11 C10 . . . . -1.(2) ?
Cr1 N1 C11 C10 . . . . 177.2(12) ?
C7 N1 C11 C12 . . . . 177.6(13) ?
Cr1 N1 C11 C12 . . . . -4.4(17) ?
C9 C10 C11 N1 . . . . 1.(2) ?
C9 C10 C11 C12 . . . . -176.9(14) ?
C16 N2 C12 C13 . . . . 0.(2) ?
Cr1 N2 C12 C13 . . . . -178.0(12) ?
C16 N2 C12 C11 . . . . 180.0(13) ?
Cr1 N2 C12 C11 . . . . 1.8(18) ?
N1 C11 C12 N2 . . . . 2.(2) ?
C10 C11 C12 N2 . . . . -179.8(12) ?
N1 C11 C12 C13 . . . . -178.5(13) ?
C10 C11 C12 C13 . . . . 0.(3) ?
N2 C12 C13 C14 . . . . -1.(2) ?
C11 C12 C13 C14 . . . . 179.2(15) ?
C12 C13 C14 C15 . . . . -2.(2) ?
C12 C13 C14 C35 . . . . 179.4(15) ?
C13 C14 C15 C16 . . . . 6.(2) ?
C35 C14 C15 C16 . . . . -175.6(14) ?
C12 N2 C16 C15 . . . . 3.(2) ?
Cr1 N2 C16 C15 . . . . -178.6(10) ?
C12 N2 C16 C17 . . . . -172.8(13) ?
Cr1 N2 C16 C17 . . . . 5.1(18) ?
C14 C15 C16 N2 . . . . -7.(2) ?
C14 C15 C16 C17 . . . . 169.7(13) ?
N2 C16 C17 C22 . . . . -4.(2) ?
C15 C16 C17 C22 . . . . 179.6(13) ?
N2 C16 C17 C18 . . . . 173.4(12) ?
C15 C16 C17 C18 . . . . -2.8(19) ?
C22 C17 C18 C19 . . . . 3.(2) ?
C16 C17 C18 C19 . . . . -174.4(13) ?
C17 C18 C19 C20 . . . . -3.(2) ?
C17 C18 C19 C39 . . . . -178.7(13) ?
C18 C19 C20 C21 . . . . 0.(2) ?
C39 C19 C20 C21 . . . . 176.0(14) ?
C19 C20 C21 C22 . . . . 2.(2) ?
C19 C20 C21 C43 . . . . 175.1(14) ?
Cr1 O2 C22 C17 . . . . 18.2(18) ?
Cr1 O2 C22 C21 . . . . -165.7(9) ?
C18 C17 C22 O2 . . . . 174.9(12) ?
C16 C17 C22 O2 . . . . -7.(2) ?
C18 C17 C22 C21 . . . . -1.1(18) ?
C16 C17 C22 C21 . . . . 176.6(13) ?
C20 C21 C22 O2 . . . . -177.7(12) ?
C43 C21 C22 O2 . . . . 9.1(19) ?
C20 C21 C22 C17 . . . . -1.4(19) ?
C43 C21 C22 C17 . . . . -174.6(13) ?
C3 C2 C23 C26 . . . . -122.2(17) ?
C1 C2 C23 C26 . . . . 58.0(19) ?
C3 C2 C23 C25 . . . . 117.2(17) ?
C1 C2 C23 C25 . . . . -62.5(17) ?
C3 C2 C23 C24 . . . . -3.(2) ?
C1 C2 C23 C24 . . . . 177.3(14) ?
C5 C4 C27 C29 . . . . 4.(2) ?
C3 C4 C27 C29 . . . . -176.9(14) ?
C5 C4 C27 C28 . . . . -116.3(17) ?
C3 C4 C27 C28 . . . . 62.6(17) ?
C5 C4 C27 C30 . . . . 121.9(17) ?
C3 C4 C27 C30 . . . . -59.(2) ?
C8 C9 C31 C34 . . . . -123.0(16) ?
C10 C9 C31 C34 . . . . 56.1(18) ?
C8 C9 C31 C32 . . . . -2.(2) ?
C10 C9 C31 C32 . . . . 177.5(15) ?
C8 C9 C31 C33 . . . . 119.0(16) ?
C10 C9 C31 C33 . . . . -61.8(19) ?
C15 C14 C35 C37 . . . . 122.2(15) ?
C13 C14 C35 C37 . . . . -59.2(18) ?
C15 C14 C35 C36 . . . . -116.9(16) ?
C13 C14 C35 C36 . . . . 61.6(19) ?
C15 C14 C35 C38 . . . . 2.(2) ?
C13 C14 C35 C38 . . . . -179.4(16) ?
C18 C19 C39 C40 . . . . 108.7(17) ?
C20 C19 C39 C40 . . . . -67.2(17) ?
C18 C19 C39 C41 . . . . -14.(2) ?
C20 C19 C39 C41 . . . . 169.9(13) ?
C18 C19 C39 C42 . . . . -132.4(15) ?
C20 C19 C39 C42 . . . . 51.7(19) ?
C20 C21 C43 C44 . . . . 126.9(15) ?
C22 C21 C43 C44 . . . . -60.3(18) ?
C20 C21 C43 C45 . . . . -110.6(16) ?
C22 C21 C43 C45 . . . . 62.3(17) ?
C20 C21 C43 C46 . . . . 6.(2) ?
C22 C21 C43 C46 . . . . 179.1(13) ?
C49 O4 C48 C47 . . . . 170.(2) ?
C48 O4 C49 C50 . . . . 65.(3) ?
C53 O5 C52 C51 . . . . -46.(4) ?
C52 O5 C53 C54 . . . . -144.(4) ?
C53A O5A C52A C51A . . . . -36.(17) ?
C52A O5A C53A C54A . . . . 115.(15) ?
