#------------------------------------------------------------------------------
#$Date: 2024-09-06 01:48:31 +0200 (Fri 06 de Sep de 2024) $
#$Revision: 294473 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/20/1572090.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_1572090
loop_
_publ_author_name
'Chen, Zhao-Nian'
'Zhang, Le-Ping'
'Wu, Huai-Li'
'Qi, Qiao-Yan'
'Yan, Meng'
'Tian, Jia'
'Yang, Guan-Yu'
'Li, Zhan-Ting'
'Yang, Bo'
_publ_section_title
;
 Accurate construction of monolayer, bilayer, sandwich bilayer,
 four-layer, multi-layer and chiral bilayer 2D pillararene-type
 supramolecular networks.
;
_journal_issue                   33
_journal_name_full               'Chemical science'
_journal_page_first              13191
_journal_page_last               13200
_journal_paper_doi               10.1039/d4sc03022b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'C85 H72 Co N5 O10, C3 H7 N O, 1(N1 O3), 4[C3H7NO], 1[H2O]'
_chemical_formula_sum            'C100 H109 Co N11 O19'
_chemical_formula_weight         1827.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-18
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-25 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                112.3290(10)
_cell_angle_beta                 103.5880(10)
_cell_angle_gamma                92.9400(10)
_cell_formula_units_Z            2
_cell_length_a                   13.9766(5)
_cell_length_b                   18.8234(8)
_cell_length_c                   24.3526(9)
_cell_measurement_reflns_used    8287
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.36
_cell_volume                     5689.8(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.1122
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44378
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_min         1.772
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6690
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0897 before and 0.0610 after correction.
The Ratio of minimum to maximum transmission is 0.8977.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_description       block
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1134
_refine_ls_number_reflns         20744
_refine_ls_number_restraints     238
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1359P)²+1.7927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2301
_refine_ls_wR_factor_ref         0.2653
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11900
_reflns_number_total             20744
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03022b2.cif
_cod_data_source_block           230106_wqangz_038351_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1572083--1572100.cif.
;
_cod_database_code               1572090
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.973
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N6-O13 = N6-O14
 1.25 with sigma of 0.02
 N6-O12
 1.24 with sigma of 0.02
 N6A-O13A = N6A-O12A
 1.25 with sigma of 0.02
 N6A-O14A
 1.24 with sigma of 0.02
 O9A-C59A \\sim O9-C59 \\sim O10A-C60A \\sim O10-C60
 with sigma of 0.02
 O13A-O14A \\sim O14A-O12A \\sim O12A-O13A
 with sigma of 0.04
 N6-O13 \\sim N6-O12 \\sim N6-O14
 with sigma of 0.02
 O13-O12 \\sim O12-O14 \\sim O14-O13
 with sigma of 0.04
 N6A-O13A \\sim N6A-O14A \\sim N6A-O12A
 with sigma of 0.02
 O3A-N5 \\sim O3B-N5
 with sigma of 0.02
3. Restrained planarity
 O12A, O13A, O14A, N6A
 with sigma of 0.1
 O12, O13, O14, N6
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O9 \\sim O9A \\sim O10 \\sim O10A \\sim C59 \\sim C59A \\sim C60 \\sim C60A:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
O12A \\sim O13A \\sim N6A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O12 \\sim O13 \\sim O14 \\sim N6: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
O12 \\sim O13 \\sim O14 \\sim N6 \\sim O14A \\sim O12A \\sim O13A \\sim N6A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C45 \\sim C45A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O12A \\sim O14A \\sim N6A \\sim O13A \\sim N6B \\sim O13B \\sim O14B \\sim
O12B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
O3A \\sim O3B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(O13A) \\sim Ueq, Uanis(N6A) \\sim Ueq, Uanis(O14A) \\sim Ueq, Uanis(O12A)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Rigid body (RIGU) restrains
 O12, O13, O14, N6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O12A, O13A, N6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{O13B, O14B, O12B, N6B} sigma for 1-2: 0.02, 1-3: 0.02
as in
{O14A, O12A, O13A, N6A}
7. Others
 1*[Sof(O12)+Sof(O13)+Sof(O14)+Sof(N6)]+1*[Sof(O14A)+Sof(O12A)+Sof(O13A)+
 Sof(N6A)]+1*[Sof(O13B)+Sof(O14B)+Sof(O12B)+Sof(N6B)]=1 with esd of 0
 Sof(O9)=Sof(O10)=Sof(H54)=Sof(H57)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=1-FVAR(1)
 Sof(O9A)=Sof(O10A)=Sof(H55)=Sof(H58)=Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=
 Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=FVAR(1)
 Sof(O12)=Sof(O13)=Sof(O14)=Sof(N6)=FVAR(2)
 Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(3)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(3)
 Sof(O14A)=Sof(O12A)=Sof(O13A)=Sof(N6A)=FVAR(4)
 Sof(O13B)=Sof(O14B)=Sof(O12B)=Sof(N6B)=FVAR(5)
 Sof(O3B)=1-FVAR(6)
 Sof(O3A)=FVAR(6)
8.a Riding coordinates:
 C59(H59A,H59B,H59C)
8.b Rotating group:
 O4(H4A,H4B)
8.c Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C38(H38A,H38B), C47(H47A,H47B), C52(H52A,H52B), C61(H61A,H61B)
8.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14),
 C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27),
  C28(H28), C31(H31), C34(H34), C40(H40), C43(H43), C49(H49), C54(H54),
 C55(H55), C57(H57), C58(H58), C62(H62), C65(H65), C66(H66), C68(H68), C69(H69),
  C71(H71), C72(H72), C73(H73), C74(H74), C76(H76), C77(H77), C79(H79),
 C80(H80), C82(H82), C83(H83), C84(H84), C85(H85), C88(H88)
8.e Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C45(H45A,H45B,H45C), C45A(H45D,H45E,
 H45F), C46(H46A,H46B,H46C), C59A(H59D,H59E,H59F), C60(H60A,H60B,H60C),
 C60A(H60D,H60E,H60F), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 348 electrons were 
found in a volume of 2244Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
4[C3H7NO], 1[H2O] per formula unit 
which account for 340 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.93321(4) 0.76500(3) -0.13281(2) 0.03232(18) Uani 1 1 d . . . . .
O1 O 1.0667(2) 0.84901(18) -0.08242(13) 0.0402(7) Uani 1 1 d . . . . .
O2 O 1.0811(3) 0.9576(2) -0.09236(16) 0.0593(9) Uani 1 1 d . . . . .
O3B O 1.177(2) 0.8760(14) -0.1232(17) 0.077(5) Uani 0.71(9) 1 d D U P A 2
O4 O 0.8047(3) 0.68076(19) -0.17839(14) 0.0531(9) Uani 1 1 d . . . . .
H4A H 0.758583 0.695160 -0.159650 0.080 Uiso 1 1 d R U . . .
H4B H 0.817272 0.637851 -0.174296 0.080 Uiso 1 1 d R U . . .
O5 O 0.6720(3) 0.9496(2) 0.26613(14) 0.0568(9) Uani 1 1 d . . . . .
O6 O 0.6555(2) 0.87184(19) 0.02128(13) 0.0475(8) Uani 1 1 d . . . . .
O7 O 0.9553(3) 0.9678(2) 0.42122(14) 0.0642(10) Uani 1 1 d . . . . .
O8 O 0.9727(2) 0.9759(2) 0.19979(13) 0.0485(8) Uani 1 1 d . . . . .
O9 O 0.4828(11) 0.7264(6) 0.2544(5) 0.120(5) Uani 0.446(5) 1 d D U P B 1
O9A O 0.6629(6) 0.7713(4) 0.3472(3) 0.084(2) Uani 0.554(5) 1 d D U P B 2
O10 O 0.6957(7) 0.5000(7) 0.2869(4) 0.087(3) Uani 0.446(5) 1 d D U P B 1
O10A O 0.5223(5) 0.4637(4) 0.1950(3) 0.0632(19) Uani 0.554(5) 1 d D U P B 2
N1 N 0.9320(3) 0.7641(2) -0.04438(15) 0.0350(8) Uani 1 1 d . . . . .
N2 N 0.9380(3) 0.7650(2) 0.77916(15) 0.0351(8) Uani 1 1 d . . . . .
N3 N 0.9696(3) 0.3220(2) 0.14289(15) 0.0362(8) Uani 1 1 d . . . . .
N4 N 0.1489(3) 1.1386(2) 0.11761(15) 0.0361(8) Uani 1 1 d . . . . .
N5 N 1.1079(3) 0.8937(2) -0.09726(16) 0.0415(9) Uani 1 1 d D . . . .
C1 C 0.8471(3) 0.7614(3) -0.02819(19) 0.0384(11) Uani 1 1 d . . . . .
H1 H 0.786925 0.761784 -0.055971 0.046 Uiso 1 1 calc R U . . .
C2 C 0.8426(3) 0.7579(3) 0.02658(19) 0.0416(11) Uani 1 1 d . . . . .
H2 H 0.780134 0.755757 0.035488 0.050 Uiso 1 1 calc R U . . .
C3 C 0.9280(3) 0.7575(3) 0.06878(18) 0.0353(10) Uani 1 1 d . . . . .
C4 C 1.0157(3) 0.7596(3) 0.05104(19) 0.0430(11) Uani 1 1 d . . . . .
H4 H 1.076914 0.758597 0.077677 0.052 Uiso 1 1 calc R U . . .
C5 C 1.0148(3) 0.7630(3) -0.00397(18) 0.0392(11) Uani 1 1 d . . . . .
H5 H 1.076148 0.764675 -0.014187 0.047 Uiso 1 1 calc R U . . .
C6 C 0.9248(3) 0.7552(3) 0.12882(18) 0.0387(10) Uani 1 1 d . . . . .
C7 C 0.8541(3) 0.7859(3) 0.15806(18) 0.0384(10) Uani 1 1 d . . . . .
H7 H 0.803442 0.807152 0.138549 0.046 Uiso 1 1 calc R U . . .
C8 C 0.8552(3) 0.7866(3) 0.21486(19) 0.0410(11) Uani 1 1 d . . . . .
H8 H 0.805028 0.807879 0.233706 0.049 Uiso 1 1 calc R U . . .
C9 C 0.9280(4) 0.7569(3) 0.24492(19) 0.0442(11) Uani 1 1 d . . . . .
C10 C 0.9993(4) 0.7237(3) 0.2159(2) 0.0537(13) Uani 1 1 d . . . . .
H10 H 1.048852 0.701665 0.235496 0.064 Uiso 1 1 calc R U . . .
C11 C 0.9982(4) 0.7227(3) 0.1589(2) 0.0483(13) Uani 1 1 d . . . . .
H11 H 1.047145 0.699952 0.139487 0.058 Uiso 1 1 calc R U . . .
C12 C 0.9323(4) 0.7605(3) 0.30831(19) 0.0439(11) Uani 1 1 d . . . . .
C13 C 1.0046(4) 0.8105(3) 0.3611(2) 0.0479(12) Uani 1 1 d . . . . .
C14 C 1.0037(4) 0.8063(3) 0.4171(2) 0.0481(12) Uani 1 1 d . . . . .
H14 H 1.053745 0.839012 0.453458 0.058 Uiso 1 1 calc R U . . .
C15 C 0.9321(4) 0.7560(3) 0.4218(2) 0.0489(12) Uani 1 1 d . . . . .
C16 C 0.8569(4) 0.7094(3) 0.3692(2) 0.0497(12) Uani 1 1 d . . . . .
C17 C 0.8599(4) 0.7120(3) 0.3137(2) 0.0536(13) Uani 1 1 d . . . . .
H17 H 0.809983 0.678917 0.277441 0.064 Uiso 1 1 calc R U . . .
C18 C 0.9348(4) 0.7572(3) 0.48415(19) 0.0477(12) Uani 1 1 d . . . . .
C19 C 0.9342(4) 0.8259(3) 0.5328(2) 0.0570(14) Uani 1 1 d . . . . .
H19 H 0.933606 0.872825 0.526785 0.068 Uiso 1 1 calc R U . . .
C20 C 0.9345(4) 0.8274(3) 0.5903(2) 0.0542(14) Uani 1 1 d . . . . .
H20 H 0.932613 0.874907 0.622851 0.065 Uiso 1 1 calc R U . . .
C21 C 0.9375(4) 0.7589(3) 0.60057(19) 0.0438(11) Uani 1 1 d . . . . .
C22 C 0.9405(4) 0.6907(3) 0.5519(2) 0.0540(14) Uani 1 1 d . . . . .
H22 H 0.944227 0.643904 0.558086 0.065 Uiso 1 1 calc R U . . .
C23 C 0.9382(4) 0.6898(3) 0.4948(2) 0.0553(14) Uani 1 1 d . . . . .
H23 H 0.939043 0.642111 0.462085 0.066 Uiso 1 1 calc R U . . .
C24 C 0.9391(3) 0.7605(3) 0.66252(18) 0.0402(11) Uani 1 1 d . . . . .
C25 C 0.9239(4) 0.6929(3) 0.6718(2) 0.0599(15) Uani 1 1 d . . . . .
H25 H 0.913525 0.643538 0.638391 0.072 Uiso 1 1 calc R U . . .
C26 C 0.9241(4) 0.6979(3) 0.7298(2) 0.0525(13) Uani 1 1 d . . . . .
H26 H 0.913704 0.650861 0.734964 0.063 Uiso 1 1 calc R U . . .
C27 C 0.9515(3) 0.8297(3) 0.77003(19) 0.0391(10) Uani 1 1 d . . . . .
H27 H 0.961997 0.878329 0.804262 0.047 Uiso 1 1 calc R U . . .
C28 C 0.9511(3) 0.8298(3) 0.71359(18) 0.0423(11) Uani 1 1 d . . . . .
H28 H 0.959098 0.877772 0.709481 0.051 Uiso 1 1 calc R U . . .
C29 C 1.0776(4) 0.8729(3) 0.3608(2) 0.0528(13) Uani 1 1 d . . . . .
H29A H 1.120847 0.902902 0.403203 0.063 Uiso 1 1 calc R U . . .
H29B H 1.120704 0.847978 0.334288 0.063 Uiso 1 1 calc R U . . .
C30 C 1.0238(3) 0.9278(3) 0.3370(2) 0.0456(12) Uani 1 1 d . . . . .
C31 C 1.0333(3) 0.9339(3) 0.2833(2) 0.0441(11) Uani 1 1 d . . . . .
H31 H 1.084894 0.912344 0.266093 0.053 Uiso 1 1 calc R U . . .
C32 C 0.9697(3) 0.9705(3) 0.25459(19) 0.0423(11) Uani 1 1 d . . . . .
C33 C 0.8945(4) 1.0041(3) 0.2785(2) 0.0454(12) Uani 1 1 d . . . . .
C34 C 0.8901(4) 1.0029(3) 0.3359(2) 0.0485(12) Uani 1 1 d . . . . .
H34 H 0.841437 1.027364 0.354675 0.058 Uiso 1 1 calc R U . . .
C35 C 0.9541(4) 0.9674(3) 0.3644(2) 0.0479(12) Uani 1 1 d . . . . .
C36 C 1.0562(4) 0.9535(3) 0.1777(2) 0.0559(14) Uani 1 1 d . . . . .
H36A H 1.050971 0.961912 0.139858 0.084 Uiso 1 1 calc R U . . .
H36B H 1.058050 0.898348 0.168850 0.084 Uiso 1 1 calc R U . . .
H36C H 1.117287 0.984761 0.209099 0.084 Uiso 1 1 calc R U . . .
C37 C 0.8655(5) 0.9729(5) 0.4382(3) 0.096(2) Uani 1 1 d . . . . .
H37A H 0.816814 0.926532 0.410003 0.144 Uiso 1 1 calc R U . . .
H37B H 0.839391 1.019309 0.435742 0.144 Uiso 1 1 calc R U . . .
H37C H 0.877729 0.976514 0.480500 0.144 Uiso 1 1 calc R U . . .
C38 C 0.8165(4) 1.0361(3) 0.2437(2) 0.0495(12) Uani 1 1 d . . . . .
H38A H 0.849369 1.067217 0.226497 0.059 Uiso 1 1 calc R U . . .
H38B H 0.783299 1.071078 0.272793 0.059 Uiso 1 1 calc R U . . .
C39 C 0.7387(3) 0.9721(3) 0.1917(2) 0.0437(11) Uani 1 1 d . . . . .
C40 C 0.7351(3) 0.9523(3) 0.13022(19) 0.0401(11) Uani 1 1 d . . . . .
H40 H 0.780871 0.981032 0.120057 0.048 Uiso 1 1 calc R U . . .
C41 C 0.6667(3) 0.8922(3) 0.08376(19) 0.0381(10) Uani 1 1 d . . . . .
C42 C 0.6013(3) 0.8458(3) 0.09640(19) 0.0367(10) Uani 1 1 d . . . . .
C43 C 0.6052(3) 0.8651(3) 0.1575(2) 0.0429(11) Uani 1 1 d . . . . .
H43 H 0.561934 0.834208 0.167473 0.051 Uiso 1 1 calc R U . . .
C44 C 0.6696(4) 0.9276(3) 0.2045(2) 0.0467(12) Uani 1 1 d . . . . .
C45 C 0.5853(8) 0.9855(6) 0.2794(4) 0.095(4) Uani 0.699(10) 1 d . U P C 1
H45A H 0.593777 1.038579 0.281425 0.142 Uiso 0.699(10) 1 calc R U P C 1
H45B H 0.578816 0.987135 0.318999 0.142 Uiso 0.699(10) 1 calc R U P C 1
H45C H 0.525238 0.955018 0.246554 0.142 Uiso 0.699(10) 1 calc R U P C 1
C45A C 0.6141(16) 0.9014(13) 0.2820(9) 0.077(6) Uani 0.301(10) 1 d . U P C 3
H45D H 0.543365 0.902925 0.266105 0.116 Uiso 0.301(10) 1 calc R U P C 3
H45E H 0.631276 0.919771 0.327097 0.116 Uiso 0.301(10) 1 calc R U P C 3
H45F H 0.627302 0.847985 0.264071 0.116 Uiso 0.301(10) 1 calc R U P C 3
C46 C 0.7173(4) 0.9187(3) 0.0049(2) 0.0593(14) Uani 1 1 d . . . . .
H46A H 0.704865 0.897085 -0.040049 0.089 Uiso 1 1 calc R U . . .
H46B H 0.787421 0.919326 0.024235 0.089 Uiso 1 1 calc R U . . .
H46C H 0.701960 0.971828 0.019362 0.089 Uiso 1 1 calc R U . . .
C47 C 0.5305(3) 0.7770(3) 0.04340(19) 0.0381(10) Uani 1 1 d . . . . .
H47A H 0.473991 0.796167 0.023155 0.046 Uiso 1 1 calc R U . . .
H47B H 0.566020 0.750491 0.012383 0.046 Uiso 1 1 calc R U . . .
C48 C 0.4911(3) 0.7196(3) 0.06512(18) 0.0371(10) Uani 1 1 d . . . . .
C49 C 0.5498(3) 0.6639(3) 0.07115(19) 0.0378(10) Uani 1 1 d . . . . .
H49 H 0.606154 0.659062 0.055277 0.045 Uiso 1 1 calc R U . . .
C50 C 0.5300(3) 0.6151(3) 0.09917(19) 0.0395(10) Uani 1 1 d . . . . .
C51 C 0.4461(3) 0.6206(3) 0.1224(2) 0.0386(10) Uani 1 1 d . . . . .
C52 C 0.4266(4) 0.5760(3) 0.1596(2) 0.0501(12) Uani 1 1 d . . . . .
H52A H 0.418185 0.519534 0.134116 0.060 Uiso 1 1 calc R U . . .
H52B H 0.363741 0.587377 0.170930 0.060 Uiso 1 1 calc R U . . .
C53 C 0.5106(4) 0.5968(3) 0.2177(2) 0.0441(11) Uani 1 1 d . . . . .
C54 C 0.5599(4) 0.5403(3) 0.2302(2) 0.0514(12) Uani 1 1 d . . . . .
H54 H 0.536653 0.487179 0.203484 0.062 Uiso 0.446(5) 1 calc R U P B 1
C55 C 0.6424(4) 0.5595(3) 0.2806(2) 0.0545(13) Uani 1 1 d . . . . .
H55 H 0.674997 0.519571 0.288019 0.065 Uiso 0.554(5) 1 calc R U P B 2
C56 C 0.6778(4) 0.6376(4) 0.3208(2) 0.0591(14) Uani 1 1 d . . . . .
C57 C 0.6273(5) 0.6941(3) 0.3096(3) 0.0668(16) Uani 1 1 d . . . . .
H57 H 0.649462 0.747324 0.336539 0.080 Uiso 0.446(5) 1 calc R U P B 1
C58 C 0.5445(4) 0.6735(3) 0.2593(2) 0.0589(14) Uani 1 1 d . . . . .
H58 H 0.509828 0.713108 0.253103 0.071 Uiso 0.554(5) 1 calc R U P B 2
C59 C 0.4319(19) 0.7782(13) 0.2986(10) 0.184(7) Uani 0.446(5) 1 d D U P B 1
H59A H 0.448943 0.772752 0.338030 0.276 Uiso 0.446(5) 1 d R U P B 1
H59B H 0.362763 0.754002 0.275860 0.276 Uiso 0.446(5) 1 d R U P B 1
H59C H 0.439573 0.833552 0.306330 0.276 Uiso 0.446(5) 1 d R U P B 1
C59A C 0.6224(13) 0.8245(8) 0.3207(7) 0.142(5) Uani 0.554(5) 1 d D U P B 2
H59D H 0.639827 0.814030 0.281962 0.213 Uiso 0.554(5) 1 calc R U P B 2
H59E H 0.650253 0.878182 0.349790 0.213 Uiso 0.554(5) 1 calc R U P B 2
H59F H 0.549671 0.817189 0.312546 0.213 Uiso 0.554(5) 1 calc R U P B 2
C60 C 0.6512(12) 0.4193(8) 0.2501(7) 0.094(4) Uani 0.446(5) 1 d D U P B 1
H60A H 0.653122 0.405240 0.207303 0.141 Uiso 0.446(5) 1 calc R U P B 1
H60B H 0.581891 0.412058 0.251228 0.141 Uiso 0.446(5) 1 calc R U P B 1
H60C H 0.688601 0.385958 0.266851 0.141 Uiso 0.446(5) 1 calc R U P B 1
C60A C 0.5772(10) 0.4046(6) 0.2066(6) 0.085(3) Uani 0.554(5) 1 d D U P B 2
H60D H 0.551646 0.354241 0.171670 0.127 Uiso 0.554(5) 1 calc R U P B 2
H60E H 0.568686 0.401065 0.244347 0.127 Uiso 0.554(5) 1 calc R U P B 2
H60F H 0.648105 0.418903 0.211615 0.127 Uiso 0.554(5) 1 calc R U P B 2
C61 C 0.7716(4) 0.6591(4) 0.3739(3) 0.0757(19) Uani 1 1 d . . . . .
H61A H 0.794797 0.610816 0.375209 0.091 Uiso 1 1 calc R U . . .
H61B H 0.755217 0.687616 0.413113 0.091 Uiso 1 1 calc R U . . .
C62 C 0.3869(3) 0.6753(3) 0.1153(2) 0.0435(11) Uani 1 1 d . . . . .
H62 H 0.329137 0.678519 0.129729 0.052 Uiso 1 1 calc R U . . .
C63 C 0.4067(3) 0.7255(3) 0.08843(18) 0.0348(10) Uani 1 1 d . . . . .
C64 C 0.3494(3) 0.7898(3) 0.0901(2) 0.0395(10) Uani 1 1 d . . . . .
C65 C 0.3072(3) 0.8035(3) 0.0380(2) 0.0422(11) Uani 1 1 d . . . . .
H65 H 0.306366 0.766525 -0.001728 0.051 Uiso 1 1 calc R U . . .
C66 C 0.2665(3) 0.8709(3) 0.04352(19) 0.0393(11) Uani 1 1 d . . . . .
H66 H 0.238272 0.879073 0.007320 0.047 Uiso 1 1 calc R U . . .
C67 C 0.2660(3) 0.9270(3) 0.1010(2) 0.0392(10) Uani 1 1 d . . . . .
C68 C 0.3029(3) 0.9106(3) 0.1523(2) 0.0421(11) Uani 1 1 d . . . . .
H68 H 0.300231 0.946284 0.191680 0.051 Uiso 1 1 calc R U . . .
C69 C 0.3434(3) 0.8438(3) 0.1474(2) 0.0437(11) Uani 1 1 d . . . . .
H69 H 0.367533 0.834244 0.183394 0.052 Uiso 1 1 calc R U . . .
C70 C 0.2278(3) 0.9997(3) 0.10611(18) 0.0346(10) Uani 1 1 d . . . . .
C71 C 0.1500(3) 1.0035(3) 0.06025(19) 0.0360(10) Uani 1 1 d . . . . .
H71 H 0.121250 0.958222 0.023648 0.043 Uiso 1 1 calc R U . . .
C72 C 0.1143(3) 1.0721(3) 0.06733(18) 0.0353(10) Uani 1 1 d . . . . .
H72 H 0.061759 1.072369 0.034614 0.042 Uiso 1 1 calc R U . . .
C73 C 0.2268(3) 1.1362(3) 0.1620(2) 0.0410(11) Uani 1 1 d . . . . .
H73 H 0.255405 1.182631 0.197644 0.049 Uiso 1 1 calc R U . . .
C74 C 0.2664(3) 1.0684(3) 0.1573(2) 0.0434(11) Uani 1 1 d . . . . .
H74 H 0.320580 1.069499 0.189721 0.052 Uiso 1 1 calc R U . . .
C75 C 0.6030(3) 0.5624(3) 0.10661(19) 0.0386(10) Uani 1 1 d . . . . .
C76 C 0.5803(4) 0.4821(3) 0.0804(2) 0.0446(11) Uani 1 1 d . . . . .
H76 H 0.514237 0.457871 0.056472 0.054 Uiso 1 1 calc R U . . .
C77 C 0.6524(4) 0.4367(3) 0.0885(2) 0.0458(11) Uani 1 1 d . . . . .
H77 H 0.634593 0.381684 0.070545 0.055 Uiso 1 1 calc R U . . .
C78 C 0.7505(3) 0.4695(3) 0.12242(19) 0.0385(10) Uani 1 1 d . . . . .
C79 C 0.7743(3) 0.5506(3) 0.14844(19) 0.0380(10) Uani 1 1 d . . . . .
H79 H 0.840632 0.574414 0.172124 0.046 Uiso 1 1 calc R U . . .
C80 C 0.7032(3) 0.5965(3) 0.1403(2) 0.0400(10) Uani 1 1 d . . . . .
H80 H 0.721407 0.651379 0.157393 0.048 Uiso 1 1 calc R U . . .
C81 C 0.8262(3) 0.4198(2) 0.13119(19) 0.0370(10) Uani 1 1 d . . . . .
C82 C 0.8018(3) 0.3495(3) 0.1349(2) 0.0406(11) Uani 1 1 d . . . . .
H82 H 0.735214 0.332811 0.132781 0.049 Uiso 1 1 calc R U . . .
C83 C 0.8747(4) 0.3039(3) 0.1417(2) 0.0424(11) Uani 1 1 d . . . . .
H83 H 0.856477 0.257169 0.145701 0.051 Uiso 1 1 calc R U . . .
C84 C 0.9936(3) 0.3901(3) 0.14015(19) 0.0384(10) Uani 1 1 d . . . . .
H84 H 1.060716 0.404647 0.141964 0.046 Uiso 1 1 calc R U . . .
C85 C 0.9269(3) 0.4409(3) 0.1348(2) 0.0411(11) Uani 1 1 d . . . . .
H85 H 0.948508 0.488877 0.133666 0.049 Uiso 1 1 calc R U . . .
O11 O 0.8853(4) 0.4475(4) -0.1259(3) 0.130(2) Uani 1 1 d . . . . .
N7 N 0.8289(4) 0.4891(4) -0.0406(2) 0.0855(17) Uani 1 1 d . . . . .
C86 C 0.7689(7) 0.5427(5) -0.0060(4) 0.129(3) Uani 1 1 d . . . . .
H86A H 0.745736 0.576543 -0.026886 0.194 Uiso 1 1 calc R U . . .
H86B H 0.810063 0.574506 0.036074 0.194 Uiso 1 1 calc R U . . .
H86C H 0.711391 0.512349 -0.004329 0.194 Uiso 1 1 calc R U . . .
C88 C 0.8404(5) 0.4916(5) -0.0929(3) 0.092(2) Uani 1 1 d . . . . .
H88 H 0.812132 0.529765 -0.105266 0.110 Uiso 1 1 calc R U . . .
C87 C 0.8734(6) 0.4332(5) -0.0199(4) 0.115(3) Uani 1 1 d . . . . .
H87A H 0.938282 0.457774 0.010221 0.172 Uiso 1 1 calc R U . . .
H87B H 0.882408 0.389358 -0.055229 0.172 Uiso 1 1 calc R U . . .
H87C H 0.829747 0.414407 -0.000474 0.172 Uiso 1 1 calc R U . . .
O12 O 0.3801(8) 0.3001(7) 0.1291(6) 0.129(4) Uani 0.436(3) 1 d D U P D 1
O13 O 0.2925(8) 0.3844(5) 0.1272(5) 0.083(3) Uani 0.436(3) 1 d D U P D 1
O14 O 0.3869(9) 0.3602(6) 0.0713(6) 0.124(4) Uani 0.436(3) 1 d D U P D 1
N6 N 0.3593(8) 0.3509(6) 0.1101(6) 0.090(3) Uani 0.436(3) 1 d D U P D 1
O14A O 0.5266(11) 1.0660(10) 0.1415(10) 0.182(7) Uani 0.418(3) 1 d D U P E 2
O12A O 0.545(2) 1.1522(14) 0.1113(14) 0.212(7) Uani 0.418(3) 1 d D U P E 2
O13A O 0.5048(13) 1.1878(12) 0.1942(10) 0.219(7) Uani 0.418(3) 1 d D U P E 2
N6A N 0.5283(17) 1.1349(11) 0.1522(11) 0.201(7) Uani 0.418(3) 1 d D U P E 2
O13B O 0.533(6) 1.123(4) 0.125(4) 0.187(9) Uani 0.147(3) 1 d D U P F 3
O14B O 0.617(4) 1.115(3) 0.066(3) 0.213(12) Uani 0.147(3) 1 d D U P F 3
O12B O 0.588(3) 1.227(3) 0.108(3) 0.179(11) Uani 0.147(3) 1 d D U P F 3
N6B N 0.578(6) 1.159(3) 0.103(3) 0.201(8) Uani 0.147(3) 1 d D U P F 3
O3A O 1.195(2) 0.884(4) -0.100(4) 0.090(10) Uani 0.29(9) 1 d D U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N1 85.52(12) . . ?
O1 Co1 N2 93.74(13) . 1_554 ?
O1 Co1 N3 86.10(13) . 2_765 ?
O1 Co1 N4 87.52(13) . 2_675 ?
O4 Co1 O1 177.01(11) . . ?
O4 Co1 N1 91.81(13) . . ?
O4 Co1 N2 88.90(13) . 1_554 ?
O4 Co1 N3 92.49(14) . 2_765 ?
O4 Co1 N4 93.89(14) . 2_675 ?
N2 Co1 N1 178.57(13) 1_554 . ?
N2 Co1 N3 90.28(12) 1_554 2_765 ?
N3 Co1 N1 88.45(12) 2_765 . ?
N4 Co1 N1 91.38(12) 2_675 . ?
N4 Co1 N2 89.81(12) 2_675 1_554 ?
N4 Co1 N3 173.61(15) 2_675 2_765 ?
N5 O1 Co1 129.6(3) . . ?
Co1 O4 H4A 109.4 . . ?
Co1 O4 H4B 109.2 . . ?
H4A O4 H4B 104.4 . . ?
C44 O5 C45 111.3(5) . . ?
C44 O5 C45A 118.7(9) . . ?
C41 O6 C46 117.2(4) . . ?
C35 O7 C37 117.9(4) . . ?
C32 O8 C36 117.2(4) . . ?
C58 O9 C59 131.8(12) . . ?
C57 O9A C59A 113.7(8) . . ?
C55 O10 C60 119.5(9) . . ?
C54 O10A C60A 119.1(7) . . ?
C1 N1 Co1 121.5(3) . . ?
C5 N1 Co1 122.2(3) . . ?
C5 N1 C1 116.2(3) . . ?
C26 N2 Co1 120.4(3) . 1_556 ?
C27 N2 Co1 123.2(3) . 1_556 ?
C27 N2 C26 116.3(3) . . ?
C83 N3 Co1 119.8(3) . 2_765 ?
C84 N3 Co1 122.9(3) . 2_765 ?
C84 N3 C83 116.4(4) . . ?
C72 N4 Co1 120.5(3) . 2_675 ?
C72 N4 C73 115.9(4) . . ?
C73 N4 Co1 122.6(3) . 2_675 ?
O1 N5 O2 122.7(4) . . ?
O1 N5 O3B 121.4(10) . . ?
O1 N5 O3A 114(3) . . ?
O2 N5 O3B 115.7(10) . . ?
O2 N5 O3A 120(3) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(4) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.7(4) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 115.3(4) . . ?
C2 C3 C6 121.5(4) . . ?
C4 C3 C6 123.2(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 123.5(4) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C7 C6 C3 122.3(4) . . ?
C7 C6 C11 117.6(4) . . ?
C11 C6 C3 120.1(4) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.5(4) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C10 118.9(4) . . ?
C8 C9 C12 121.3(4) . . ?
C10 C9 C12 119.8(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C6 C11 H11 119.6 . . ?
C10 C11 C6 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C9 122.8(4) . . ?
C13 C12 C17 119.2(4) . . ?
C17 C12 C9 118.1(4) . . ?
C12 C13 C14 117.7(4) . . ?
C12 C13 C29 122.6(4) . . ?
C14 C13 C29 119.5(4) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 C13 122.7(5) . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C18 119.1(4) . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 C18 121.7(4) . . ?
C15 C16 C61 120.3(4) . . ?
C17 C16 C15 118.0(5) . . ?
C17 C16 C61 121.7(5) . . ?
C12 C17 H17 118.4 . . ?
C16 C17 C12 123.3(5) . . ?
C16 C17 H17 118.4 . . ?
C19 C18 C15 120.7(5) . . ?
C19 C18 C23 118.1(4) . . ?
C23 C18 C15 121.2(4) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(5) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.3(5) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C24 120.4(4) . . ?
C22 C21 C20 118.1(4) . . ?
C22 C21 C24 121.5(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(5) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 H23 119.3 . . ?
C22 C23 C18 121.3(5) . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C21 122.1(4) . . ?
C28 C24 C21 121.8(4) . . ?
C28 C24 C25 116.1(4) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(5) . . ?
C26 C25 H25 120.2 . . ?
N2 C26 C25 124.0(5) . . ?
N2 C26 H26 118.0 . . ?
C25 C26 H26 118.0 . . ?
N2 C27 H27 118.4 . . ?
N2 C27 C28 123.3(4) . . ?
C28 C27 H27 118.4 . . ?
C24 C28 H28 119.6 . . ?
C27 C28 C24 120.7(4) . . ?
C27 C28 H28 119.6 . . ?
C13 C29 H29A 109.3 . . ?
C13 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 C13 111.4(4) . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C31 C30 C29 121.4(4) . . ?
C31 C30 C35 117.4(5) . . ?
C35 C30 C29 120.8(4) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.4(4) . . ?
C32 C31 H31 119.3 . . ?
O8 C32 C33 114.3(4) . . ?
C31 C32 O8 124.3(4) . . ?
C31 C32 C33 121.4(4) . . ?
C32 C33 C34 116.8(4) . . ?
C32 C33 C38 122.1(4) . . ?
C34 C33 C38 121.0(4) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.3(5) . . ?
C35 C34 H34 119.3 . . ?
O7 C35 C30 115.7(4) . . ?
C34 C35 O7 123.2(4) . . ?
C34 C35 C30 121.2(4) . . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 H37A 109.5 . . ?
O7 C37 H37B 109.5 . . ?
O7 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.2 . . ?
C33 C38 H38B 109.2 . . ?
C33 C38 C39 112.0(4) . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
C40 C39 C38 122.0(4) . . ?
C40 C39 C44 117.3(4) . . ?
C44 C39 C38 120.7(4) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.3(4) . . ?
C41 C40 H40 119.4 . . ?
O6 C41 C42 114.1(4) . . ?
C40 C41 O6 124.3(4) . . ?
C40 C41 C42 121.5(4) . . ?
C41 C42 C47 119.6(4) . . ?
C43 C42 C41 117.1(4) . . ?
C43 C42 C47 123.2(4) . . ?
C42 C43 H43 118.9 . . ?
C44 C43 C42 122.1(4) . . ?
C44 C43 H43 118.9 . . ?
O5 C44 C39 116.5(4) . . ?
C43 C44 O5 122.9(4) . . ?
C43 C44 C39 120.5(4) . . ?
O5 C45 H45A 109.5 . . ?
O5 C45 H45B 109.5 . . ?
O5 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O5 C45A H45D 109.5 . . ?
O5 C45A H45E 109.5 . . ?
O5 C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
O6 C46 H46A 109.5 . . ?
O6 C46 H46B 109.5 . . ?
O6 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47A 109.2 . . ?
C42 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C48 C47 C42 112.0(3) . . ?
C48 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C49 C48 C47 117.4(4) . . ?
C49 C48 C63 117.7(4) . . ?
C63 C48 C47 124.2(4) . . ?
C48 C49 H49 118.3 . . ?
C50 C49 C48 123.3(4) . . ?
C50 C49 H49 118.3 . . ?
C49 C50 C51 119.3(4) . . ?
C49 C50 C75 117.6(4) . . ?
C51 C50 C75 123.0(4) . . ?
C50 C51 C52 122.1(4) . . ?
C62 C51 C50 117.1(4) . . ?
C62 C51 C52 120.4(4) . . ?
C51 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
C51 C52 C53 111.7(4) . . ?
H52A C52 H52B 107.9 . . ?
C53 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C54 C53 C52 121.2(5) . . ?
C54 C53 C58 117.2(5) . . ?
C58 C53 C52 121.5(4) . . ?
O10A C54 C53 119.5(5) . . ?
O10A C54 C55 118.7(5) . . ?
C53 C54 H54 119.2 . . ?
C53 C54 C55 121.7(5) . . ?
C55 C54 H54 119.2 . . ?
C54 C55 O10 118.7(7) . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.1(5) . . ?
C56 C55 O10 120.8(6) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C61 120.3(5) . . ?
C57 C56 C55 118.5(5) . . ?
C57 C56 C61 121.1(6) . . ?
O9A C57 C56 119.4(6) . . ?
O9A C57 C58 120.3(6) . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.2(6) . . ?
C58 C57 H57 119.9 . . ?
O9 C58 C53 116.4(7) . . ?
O9 C58 C57 120.6(7) . . ?
C53 C58 H58 118.9 . . ?
C57 C58 C53 122.2(5) . . ?
C57 C58 H58 118.9 . . ?
O9 C59 H59A 111.4 . . ?
O9 C59 H59B 98.7 . . ?
O9 C59 H59C 117.7 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.4 . . ?
O9A C59A H59D 109.5 . . ?
O9A C59A H59E 109.5 . . ?
O9A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
O10 C60 H60A 109.5 . . ?
O10 C60 H60B 109.5 . . ?
O10 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O10A C60A H60D 109.5 . . ?
O10A C60A H60E 109.5 . . ?
O10A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C16 C61 H61A 108.8 . . ?
C16 C61 H61B 108.8 . . ?
C56 C61 C16 113.7(4) . . ?
C56 C61 H61A 108.8 . . ?
C56 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C51 C62 H62 117.9 . . ?
C63 C62 C51 124.3(4) . . ?
C63 C62 H62 117.9 . . ?
C48 C63 C64 119.8(4) . . ?
C62 C63 C48 118.2(4) . . ?
C62 C63 C64 121.6(4) . . ?
C65 C64 C63 123.1(4) . . ?
C65 C64 C69 117.5(4) . . ?
C69 C64 C63 119.1(4) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.6(4) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 119.1 . . ?
C65 C66 C67 121.7(4) . . ?
C67 C66 H66 119.1 . . ?
C66 C67 C70 120.8(4) . . ?
C68 C67 C66 117.2(4) . . ?
C68 C67 C70 122.0(4) . . ?
C67 C68 H68 119.2 . . ?
C69 C68 C67 121.6(4) . . ?
C69 C68 H68 119.2 . . ?
C64 C69 H69 119.4 . . ?
C68 C69 C64 121.2(4) . . ?
C68 C69 H69 119.4 . . ?
C71 C70 C67 122.2(4) . . ?
C74 C70 C67 121.8(4) . . ?
C74 C70 C71 116.0(4) . . ?
C70 C71 H71 119.7 . . ?
C72 C71 C70 120.7(4) . . ?
C72 C71 H71 119.7 . . ?
N4 C72 C71 124.0(4) . . ?
N4 C72 H72 118.0 . . ?
C71 C72 H72 118.0 . . ?
N4 C73 H73 118.7 . . ?
N4 C73 C74 122.7(4) . . ?
C74 C73 H73 118.7 . . ?
C70 C74 C73 120.7(4) . . ?
C70 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
C76 C75 C50 124.1(4) . . ?
C76 C75 C80 118.0(4) . . ?
C80 C75 C50 117.9(4) . . ?
C75 C76 H76 119.5 . . ?
C77 C76 C75 120.9(5) . . ?
C77 C76 H76 119.5 . . ?
C76 C77 H77 119.2 . . ?
C76 C77 C78 121.6(4) . . ?
C78 C77 H77 119.2 . . ?
C77 C78 C79 117.8(4) . . ?
C77 C78 C81 120.6(4) . . ?
C79 C78 C81 121.5(4) . . ?
C78 C79 H79 119.4 . . ?
C80 C79 C78 121.1(4) . . ?
C80 C79 H79 119.4 . . ?
C75 C80 H80 119.7 . . ?
C79 C80 C75 120.5(4) . . ?
C79 C80 H80 119.7 . . ?
C82 C81 C78 121.9(4) . . ?
C82 C81 C85 116.8(4) . . ?
C85 C81 C78 121.3(4) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 119.9(4) . . ?
C83 C82 H82 120.0 . . ?
N3 C83 C82 123.7(4) . . ?
N3 C83 H83 118.1 . . ?
C82 C83 H83 118.1 . . ?
N3 C84 H84 117.8 . . ?
N3 C84 C85 124.4(4) . . ?
C85 C84 H84 117.8 . . ?
C81 C85 H85 120.7 . . ?
C84 C85 C81 118.7(4) . . ?
C84 C85 H85 120.7 . . ?
C88 N7 C86 119.5(7) . . ?
C88 N7 C87 119.1(7) . . ?
C87 N7 C86 121.4(6) . . ?
N7 C86 H86A 109.5 . . ?
N7 C86 H86B 109.5 . . ?
N7 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O11 C88 N7 124.1(8) . . ?
O11 C88 H88 117.9 . . ?
N7 C88 H88 117.9 . . ?
N7 C87 H87A 109.5 . . ?
N7 C87 H87B 109.5 . . ?
N7 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O13 N6 O12 114.5(11) . . ?
O14 N6 O12 125.2(13) . . ?
O14 N6 O13 119.3(12) . . ?
O14A N6A O12A 113.8(18) . . ?
O14A N6A O13A 130(2) . . ?
O12A N6A O13A 115.6(18) . . ?
O14B N6B O13B 110(2) . . ?
O12B N6B O13B 135(3) . . ?
O12B N6B O14B 115(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.153(3) . ?
Co1 O4 2.099(4) . ?
Co1 N1 2.164(3) . ?
Co1 N2 2.160(3) 1_554 ?
Co1 N3 2.161(3) 2_765 ?
Co1 N4 2.156(3) 2_675 ?
O1 N5 1.205(5) . ?
O2 N5 1.248(5) . ?
O3B N5 1.267(8) . ?
O4 H4A 0.8719 . ?
O4 H4B 0.8721 . ?
O5 C44 1.389(5) . ?
O5 C45 1.460(9) . ?
O5 C45A 1.402(19) . ?
O6 C41 1.388(5) . ?
O6 C46 1.425(6) . ?
O7 C35 1.378(5) . ?
O7 C37 1.407(7) . ?
O8 C32 1.386(5) . ?
O8 C36 1.415(5) . ?
O9 C58 1.371(11) . ?
O9 C59 1.499(15) . ?
O9A C57 1.377(9) . ?
O9A C59A 1.456(13) . ?
O10 C55 1.412(10) . ?
O10 C60 1.451(13) . ?
O10A C54 1.365(8) . ?
O10A C60A 1.459(10) . ?
N1 C1 1.341(5) . ?
N1 C5 1.338(5) . ?
N2 C26 1.338(6) . ?
N2 C27 1.331(5) . ?
N3 C83 1.344(6) . ?
N3 C84 1.338(5) . ?
N4 C72 1.341(5) . ?
N4 C73 1.358(5) . ?
N5 O3A 1.256(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(6) . ?
C3 C4 1.396(6) . ?
C3 C6 1.490(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.362(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(6) . ?
C6 C11 1.420(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(6) . ?
C9 C10 1.394(6) . ?
C9 C12 1.506(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(7) . ?
C12 C17 1.391(7) . ?
C13 C14 1.399(6) . ?
C13 C29 1.521(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(7) . ?
C15 C16 1.392(7) . ?
C15 C18 1.501(6) . ?
C16 C17 1.378(6) . ?
C16 C61 1.536(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(7) . ?
C18 C23 1.390(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.403(6) . ?
C21 C22 1.389(6) . ?
C21 C24 1.492(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(6) . ?
C24 C28 1.387(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.373(5) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.516(7) . ?
C30 C31 1.391(6) . ?
C30 C35 1.396(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(6) . ?
C32 C33 1.386(6) . ?
C33 C34 1.421(6) . ?
C33 C38 1.514(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.361(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.516(7) . ?
C39 C40 1.387(6) . ?
C39 C44 1.409(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.373(6) . ?
C41 C42 1.396(6) . ?
C42 C43 1.378(6) . ?
C42 C47 1.523(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.373(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.503(6) . ?
C48 C49 1.393(6) . ?
C48 C63 1.416(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(6) . ?
C50 C51 1.408(6) . ?
C50 C75 1.488(6) . ?
C51 C52 1.508(6) . ?
C51 C62 1.389(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.511(7) . ?
C53 C54 1.386(7) . ?
C53 C58 1.388(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.403(7) . ?
C56 C57 1.384(8) . ?
C56 C61 1.518(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(8) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9798 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9806 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62 0.9500 . ?
C62 C63 1.388(6) . ?
C63 C64 1.477(6) . ?
C64 C65 1.394(6) . ?
C64 C69 1.404(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.389(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.398(6) . ?
C67 C68 1.388(6) . ?
C67 C70 1.467(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.381(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.391(6) . ?
C70 C74 1.380(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.371(6) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C73 C74 1.392(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.383(6) . ?
C75 C80 1.419(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.382(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.392(6) . ?
C78 C79 1.398(6) . ?
C78 C81 1.479(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.378(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.390(6) . ?
C81 C85 1.416(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.386(6) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.388(6) . ?
C85 H85 0.9500 . ?
O11 C88 1.230(8) . ?
N7 C86 1.484(9) . ?
N7 C88 1.337(8) . ?
N7 C87 1.440(9) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C88 H88 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
O12 N6 1.232(10) . ?
O13 N6 1.220(10) . ?
O14 N6 1.165(10) . ?
O14A N6A 1.220(13) . ?
O12A N6A 1.227(13) . ?
O13A N6A 1.250(13) . ?
O13B N6B 1.237(16) . ?
O14B N6B 1.230(17) . ?
O12B N6B 1.228(16) . ?
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
Co1 O1 N5 O2 82.1(5) . . . . ?
Co1 O1 N5 O3B -93(2) . . . . ?
Co1 O1 N5 O3A -119(4) . . . . ?
Co1 N1 C1 C2 177.6(4) . . . . ?
Co1 N1 C5 C4 -177.5(4) . . . . ?
Co1 N2 C26 C25 178.6(4) 1_556 . . . ?
Co1 N2 C27 C28 -177.6(3) 1_556 . . . ?
Co1 N3 C83 C82 -166.1(3) 2_765 . . . ?
Co1 N3 C84 C85 167.4(3) 2_765 . . . ?
Co1 N4 C72 C71 -166.1(3) 2_675 . . . ?
Co1 N4 C73 C74 166.1(3) 2_675 . . . ?
O6 C41 C42 C43 -177.0(4) . . . . ?
O6 C41 C42 C47 3.4(6) . . . . ?
O8 C32 C33 C34 -177.8(4) . . . . ?
O8 C32 C33 C38 6.0(7) . . . . ?
O9A C57 C58 C53 175.1(6) . . . . ?
O10 C55 C56 C57 174.7(6) . . . . ?
O10 C55 C56 C61 -3.2(8) . . . . ?
O10A C54 C55 C56 -174.6(5) . . . . ?
N1 C1 C2 C3 0.3(7) . . . . ?
N2 C27 C28 C24 -1.9(7) . . . . ?
N3 C84 C85 C81 -0.9(7) . . . . ?
N4 C73 C74 C70 0.5(7) . . . . ?
C1 N1 C5 C4 -0.3(7) . . . . ?
C1 C2 C3 C4 -1.0(7) . . . . ?
C1 C2 C3 C6 178.9(4) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C2 C3 C6 C7 -28.8(7) . . . . ?
C2 C3 C6 C11 153.3(5) . . . . ?
C3 C4 C5 N1 -0.4(7) . . . . ?
C3 C6 C7 C8 -176.8(4) . . . . ?
C3 C6 C11 C10 176.7(5) . . . . ?
C4 C3 C6 C7 151.1(5) . . . . ?
C4 C3 C6 C11 -26.8(7) . . . . ?
C5 N1 C1 C2 0.3(7) . . . . ?
C6 C3 C4 C5 -178.9(4) . . . . ?
C6 C7 C8 C9 0.5(7) . . . . ?
C7 C6 C11 C10 -1.4(7) . . . . ?
C7 C8 C9 C10 -2.0(7) . . . . ?
C7 C8 C9 C12 177.3(4) . . . . ?
C8 C9 C10 C11 1.7(8) . . . . ?
C8 C9 C12 C13 -107.5(6) . . . . ?
C8 C9 C12 C17 72.0(6) . . . . ?
C9 C10 C11 C6 0.0(8) . . . . ?
C9 C12 C13 C14 -177.3(4) . . . . ?
C9 C12 C13 C29 7.9(8) . . . . ?
C9 C12 C17 C16 179.2(5) . . . . ?
C10 C9 C12 C13 71.8(7) . . . . ?
C10 C9 C12 C17 -108.7(6) . . . . ?
C11 C6 C7 C8 1.2(7) . . . . ?
C12 C9 C10 C11 -177.6(5) . . . . ?
C12 C13 C14 C15 -1.8(8) . . . . ?
C12 C13 C29 C30 57.1(6) . . . . ?
C13 C12 C17 C16 -1.4(8) . . . . ?
C13 C14 C15 C16 -1.7(8) . . . . ?
C13 C14 C15 C18 -178.1(5) . . . . ?
C13 C29 C30 C31 -117.0(5) . . . . ?
C13 C29 C30 C35 55.6(6) . . . . ?
C14 C13 C29 C30 -117.6(5) . . . . ?
C14 C15 C16 C17 3.6(8) . . . . ?
C14 C15 C16 C61 -174.3(5) . . . . ?
C14 C15 C18 C19 54.4(7) . . . . ?
C14 C15 C18 C23 -125.4(6) . . . . ?
C15 C16 C17 C12 -2.1(8) . . . . ?
C15 C16 C61 C56 157.2(5) . . . . ?
C15 C18 C19 C20 178.6(5) . . . . ?
C15 C18 C23 C22 -179.9(5) . . . . ?
C16 C15 C18 C19 -121.8(6) . . . . ?
C16 C15 C18 C23 58.4(7) . . . . ?
C17 C12 C13 C14 3.3(7) . . . . ?
C17 C12 C13 C29 -171.5(5) . . . . ?
C17 C16 C61 C56 -20.6(9) . . . . ?
C18 C15 C16 C17 179.9(5) . . . . ?
C18 C15 C16 C61 1.9(8) . . . . ?
C18 C19 C20 C21 1.3(9) . . . . ?
C19 C18 C23 C22 0.3(8) . . . . ?
C19 C20 C21 C22 0.2(8) . . . . ?
C19 C20 C21 C24 179.2(5) . . . . ?
C20 C21 C22 C23 -1.5(8) . . . . ?
C20 C21 C24 C25 168.1(5) . . . . ?
C20 C21 C24 C28 -8.7(7) . . . . ?
C21 C22 C23 C18 1.3(9) . . . . ?
C21 C24 C25 C26 -178.6(5) . . . . ?
C21 C24 C28 C27 179.5(4) . . . . ?
C22 C21 C24 C25 -13.0(8) . . . . ?
C22 C21 C24 C28 170.2(5) . . . . ?
C23 C18 C19 C20 -1.6(8) . . . . ?
C24 C21 C22 C23 179.5(5) . . . . ?
C24 C25 C26 N2 0.1(9) . . . . ?
C25 C24 C28 C27 2.5(7) . . . . ?
C26 N2 C27 C28 0.4(7) . . . . ?
C27 N2 C26 C25 0.5(7) . . . . ?
C28 C24 C25 C26 -1.6(8) . . . . ?
C29 C13 C14 C15 173.1(5) . . . . ?
C29 C30 C31 C32 166.2(5) . . . . ?
C29 C30 C35 O7 14.6(7) . . . . ?
C29 C30 C35 C34 -165.4(5) . . . . ?
C30 C31 C32 O8 -177.3(4) . . . . ?
C30 C31 C32 C33 1.2(7) . . . . ?
C31 C30 C35 O7 -172.4(4) . . . . ?
C31 C30 C35 C34 7.5(7) . . . . ?
C31 C32 C33 C34 3.6(7) . . . . ?
C31 C32 C33 C38 -172.6(4) . . . . ?
C32 C33 C34 C35 -2.8(7) . . . . ?
C32 C33 C38 C39 76.1(6) . . . . ?
C33 C34 C35 O7 177.1(4) . . . . ?
C33 C34 C35 C30 -2.9(8) . . . . ?
C33 C38 C39 C40 -107.4(5) . . . . ?
C33 C38 C39 C44 69.6(6) . . . . ?
C34 C33 C38 C39 -100.0(5) . . . . ?
C35 C30 C31 C32 -6.7(7) . . . . ?
C36 O8 C32 C31 -10.8(7) . . . . ?
C36 O8 C32 C33 170.7(4) . . . . ?
C37 O7 C35 C30 -151.3(5) . . . . ?
C37 O7 C35 C34 28.7(8) . . . . ?
C38 C33 C34 C35 173.5(5) . . . . ?
C38 C39 C40 C41 177.4(4) . . . . ?
C38 C39 C44 O5 4.8(7) . . . . ?
C38 C39 C44 C43 -174.0(4) . . . . ?
C39 C40 C41 O6 176.5(4) . . . . ?
C39 C40 C41 C42 -3.3(7) . . . . ?
C40 C39 C44 O5 -178.0(4) . . . . ?
C40 C39 C44 C43 3.1(7) . . . . ?
C40 C41 C42 C43 2.8(6) . . . . ?
C40 C41 C42 C47 -176.7(4) . . . . ?
C41 C42 C43 C44 0.6(7) . . . . ?
C41 C42 C47 C48 161.2(4) . . . . ?
C42 C43 C44 O5 177.6(4) . . . . ?
C42 C43 C44 C39 -3.6(7) . . . . ?
C42 C47 C48 C49 -84.6(5) . . . . ?
C42 C47 C48 C63 85.5(5) . . . . ?
C43 C42 C47 C48 -18.3(6) . . . . ?
C44 C39 C40 C41 0.3(7) . . . . ?
C45 O5 C44 C39 108.2(7) . . . . ?
C45 O5 C44 C43 -72.9(7) . . . . ?
C45A O5 C44 C39 -171.8(11) . . . . ?
C45A O5 C44 C43 7.1(12) . . . . ?
C46 O6 C41 C40 -2.2(6) . . . . ?
C46 O6 C41 C42 177.6(4) . . . . ?
C47 C42 C43 C44 -179.8(4) . . . . ?
C47 C48 C49 C50 170.1(4) . . . . ?
C47 C48 C63 C62 -170.7(4) . . . . ?
C47 C48 C63 C64 2.4(6) . . . . ?
C48 C49 C50 C51 0.7(7) . . . . ?
C48 C49 C50 C75 -175.5(4) . . . . ?
C48 C63 C64 C65 56.6(6) . . . . ?
C48 C63 C64 C69 -117.9(5) . . . . ?
C49 C48 C63 C62 -0.6(6) . . . . ?
C49 C48 C63 C64 172.5(4) . . . . ?
C49 C50 C51 C52 -172.9(4) . . . . ?
C49 C50 C51 C62 0.4(6) . . . . ?
C49 C50 C75 C76 -119.1(5) . . . . ?
C49 C50 C75 C80 57.9(5) . . . . ?
C50 C51 C52 C53 59.7(6) . . . . ?
C50 C51 C62 C63 -1.7(7) . . . . ?
C50 C75 C76 C77 179.0(4) . . . . ?
C50 C75 C80 C79 -179.6(4) . . . . ?
C51 C50 C75 C76 64.8(6) . . . . ?
C51 C50 C75 C80 -118.2(5) . . . . ?
C51 C52 C53 C54 -124.0(5) . . . . ?
C51 C52 C53 C58 53.0(6) . . . . ?
C51 C62 C63 C48 1.8(7) . . . . ?
C51 C62 C63 C64 -171.1(4) . . . . ?
C52 C51 C62 C63 171.7(4) . . . . ?
C52 C53 C54 O10A -10.7(7) . . . . ?
C52 C53 C54 C55 174.5(4) . . . . ?
C52 C53 C58 O9 16.9(9) . . . . ?
C52 C53 C58 C57 -173.8(5) . . . . ?
C53 C54 C55 O10 -173.1(6) . . . . ?
C53 C54 C55 C56 0.2(7) . . . . ?
C54 C53 C58 O9 -165.9(7) . . . . ?
C54 C53 C58 C57 3.4(8) . . . . ?
C54 C55 C56 C57 1.5(7) . . . . ?
C54 C55 C56 C61 -176.4(5) . . . . ?
C55 C56 C57 O9A -177.7(6) . . . . ?
C55 C56 C57 C58 -0.8(8) . . . . ?
C55 C56 C61 C16 116.9(6) . . . . ?
C56 C57 C58 O9 167.2(8) . . . . ?
C56 C57 C58 C53 -1.7(9) . . . . ?
C57 C56 C61 C16 -60.9(8) . . . . ?
C58 C53 C54 O10A 172.2(5) . . . . ?
C58 C53 C54 C55 -2.6(7) . . . . ?
C59 O9 C58 C53 118.2(18) . . . . ?
C59 O9 C58 C57 -51(2) . . . . ?
C59A O9A C57 C56 162.8(10) . . . . ?
C59A O9A C57 C58 -14.1(13) . . . . ?
C60 O10 C55 C54 -14.6(14) . . . . ?
C60 O10 C55 C56 172.1(10) . . . . ?
C60A O10A C54 C53 177.2(8) . . . . ?
C60A O10A C54 C55 -7.9(11) . . . . ?
C61 C16 C17 C12 175.8(5) . . . . ?
C61 C56 C57 O9A 0.2(9) . . . . ?
C61 C56 C57 C58 177.0(5) . . . . ?
C62 C51 C52 C53 -113.4(5) . . . . ?
C62 C63 C64 C65 -130.5(5) . . . . ?
C62 C63 C64 C69 55.0(6) . . . . ?
C63 C48 C49 C50 -0.6(6) . . . . ?
C63 C64 C65 C66 -170.7(4) . . . . ?
C63 C64 C69 C68 170.7(4) . . . . ?
C64 C65 C66 C67 -0.1(7) . . . . ?
C65 C64 C69 C68 -4.1(7) . . . . ?
C65 C66 C67 C68 -3.6(7) . . . . ?
C65 C66 C67 C70 176.5(4) . . . . ?
C66 C67 C68 C69 3.4(7) . . . . ?
C66 C67 C70 C71 32.9(6) . . . . ?
C66 C67 C70 C74 -147.9(4) . . . . ?
C67 C68 C69 C64 0.4(7) . . . . ?
C67 C70 C71 C72 178.2(4) . . . . ?
C67 C70 C74 C73 -177.9(4) . . . . ?
C68 C67 C70 C71 -147.0(4) . . . . ?
C68 C67 C70 C74 32.1(7) . . . . ?
C69 C64 C65 C66 3.9(7) . . . . ?
C70 C67 C68 C69 -176.7(4) . . . . ?
C70 C71 C72 N4 -1.0(6) . . . . ?
C71 C70 C74 C73 1.3(6) . . . . ?
C72 N4 C73 C74 -2.5(6) . . . . ?
C73 N4 C72 C71 2.8(6) . . . . ?
C74 C70 C71 C72 -1.0(6) . . . . ?
C75 C50 C51 C52 3.1(7) . . . . ?
C75 C50 C51 C62 176.5(4) . . . . ?
C75 C76 C77 C78 -1.0(7) . . . . ?
C76 C75 C80 C79 -2.5(6) . . . . ?
C76 C77 C78 C79 0.2(7) . . . . ?
C76 C77 C78 C81 179.2(4) . . . . ?
C77 C78 C79 C80 -0.6(6) . . . . ?
C77 C78 C81 C82 -32.1(6) . . . . ?
C77 C78 C81 C85 146.5(4) . . . . ?
C78 C79 C80 C75 1.8(6) . . . . ?
C78 C81 C82 C83 178.5(4) . . . . ?
C78 C81 C85 C84 -177.0(4) . . . . ?
C79 C78 C81 C82 146.9(4) . . . . ?
C79 C78 C81 C85 -34.5(6) . . . . ?
C80 C75 C76 C77 2.1(7) . . . . ?
C81 C78 C79 C80 -179.6(4) . . . . ?
C81 C82 C83 N3 -2.4(7) . . . . ?
C82 C81 C85 C84 1.7(6) . . . . ?
C83 N3 C84 C85 -1.5(6) . . . . ?
C84 N3 C83 C82 3.2(6) . . . . ?
C85 C81 C82 C83 -0.1(6) . . . . ?
C86 N7 C88 O11 -176.9(8) . . . . ?
C87 N7 C88 O11 1.7(11) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.850 -0.805 0.500 2201.7 345.1 '8 DMF,2 H2O'
2 0.500 0.000 1.000 42.1 2.7 ?
