#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:06:00 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/18/7241809.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_7241809
loop_
_publ_author_name
'Chahine, Ali Y.'
'Turner, David R.'
'Batten, Stuart R.'
_publ_section_title
;
 Crystal engineering of coordination polymers using flexible
 tetracarboxylate linkers with embedded cyclohexyldiamine cores
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              569
_journal_page_last               590
_journal_paper_doi               10.1039/D0CE01620A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety
'C39.5 H40.5 Co2.5 N2.5 O10.5, 0.25(C3 H7 N O)'
_chemical_formula_sum            'C40.25 H42.25 Co2.5 N2.75 O10.75'
_chemical_formula_weight         883.84
_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_creation_date             2020-04-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.06(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.898(4)
_cell_length_b                   21.113(4)
_cell_length_c                   32.881(7)
_cell_measurement_reflns_used    14622
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.380
_cell_measurement_theta_min      1.374
_cell_volume                     14451(5)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            92439
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.380
_diffrn_reflns_theta_min         1.374
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.813
_exptl_crystal_description       plate
_exptl_crystal_F_000             3652
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.4348
_exptl_transmission_factor_min   0.2999
_refine_diff_density_max         1.421
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         14622
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      2.315
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.1000
_refine_ls_shift/su_max          0.001
_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          0.3111
_refine_ls_wR_factor_ref         0.3520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8350
_reflns_number_total             14622
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01620a2.cif
_cod_data_source_block           6Co
_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 7241796--7241816.cif.
;
_cod_original_formula_sum        'C40.25 H42.25 Co2.50 N2.75 O10.75'
_cod_database_code               7241809
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N3-C39
 1.45 with sigma of 0.02
 N4-C44
 1.4 with sigma of 0.02
 N4-C42
 1.43 with sigma of 0.02
 N3-C41A
 1.5 with sigma of 0.02
 O12-C42
 1.2 with sigma of 0.02
 O3_$1-H10B
 2.041 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C41A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.05
4. Others
 Fixed Sof: O11(0.5) N3(0.5) C39(0.5) H39(0.5) C40A(0.25) H40A(0.25)
 H40B(0.25) H40C(0.25) C41A(0.25) H41A(0.25) H41B(0.25) H41C(0.25) C40B(0.25)
 H40D(0.25) H40E(0.25) H40F(0.25) C41B(0.25) H41D(0.25) H41E(0.25) H41F(0.25)
 O12(0.25) C42(0.25) H42(0.25) N4(0.25) C43(0.25) H43A(0.25) H43B(0.25)
 H43C(0.25) C44(0.25) H44A(0.25) H44B(0.25) H44C(0.25)
5.a Rotating group:
 O10(H10A,H10B)
5.b Ternary CH refined with riding coordinates:
 N2(H2), C1(H1), C4(H4)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C15(H15A,
 H15B), C23(H23A,H23B), C31(H31A,H31B)
5.d Me refined with riding coordinates:
 C40A(H40A,H40B,H40C), C41A(H41A,H41B,H41C), C40B(H40D,H40E,H40F), C41B(H41D,
 H41E,H41F)
5.e Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13), C17(H17), C18(H18), C20(H20), C21(H21),
 C25(H25), C26(H26), C28(H28), C29(H29), C33(H33), C34(H34), C36(H36), C37(H37),
  C39(H39), C42(H42)
5.f Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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_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 0.38358(4) 0.26201(3) 0.24303(2) 0.0888(3) Uani 1 1 d . . . . .
Co2 Co 0.65535(4) 0.58539(3) 0.76040(2) 0.0887(3) Uani 1 1 d . . . . .
Co3 Co 0.500000 0.64302(4) 0.750000 0.0854(3) Uani 1 2 d S T P . .
O1 O 0.5568(2) 0.22421(19) 0.29752(12) 0.1016(11) Uani 1 1 d . . . . .
O2 O 0.46626(18) 0.28179(16) 0.28783(10) 0.0862(9) Uani 1 1 d . . . . .
O3 O 0.1910(3) -0.1182(2) 0.34183(18) 0.161(2) Uani 1 1 d . . . . .
O4 O 0.1783(2) -0.0289(2) 0.30747(13) 0.1034(11) Uani 1 1 d . . . . .
O5 O 0.2350(2) 0.11909(18) 0.74041(12) 0.1018(11) Uani 1 1 d . . . . .
O6 O 0.1785(2) 0.2021(2) 0.71649(11) 0.1025(11) Uani 1 1 d . . . . .
O7 O 0.6163(2) 0.53093(18) 0.71656(11) 0.0954(10) Uani 1 1 d . . . . .
O8 O 0.5173(2) 0.57307(18) 0.70622(11) 0.0978(10) Uani 1 1 d . . . . .
O9 O 0.59235(18) 0.64839(17) 0.77654(11) 0.0928(9) Uani 1 1 d . . . . .
O10 O 0.3069(2) 0.2584(2) 0.19673(13) 0.1150(13) Uani 1 1 d . . . . .
H10A H 0.262262 0.268625 0.204096 0.172 Uiso 1 1 d R U . . .
H10B H 0.306451 0.289920 0.173967 0.172 Uiso 1 1 d DR U . . .
O11 O 0.3664(3) 0.1737(2) 0.26504(17) 0.0598(13) Uani 0.5 1 d . . P . .
N1 N 0.3535(2) 0.1317(2) 0.46051(13) 0.0929(12) Uani 1 1 d . . . . .
N2 N 0.4312(2) 0.2929(2) 0.59956(13) 0.0927(11) Uani 1 1 d . . . . .
H2 H 0.397214 0.323818 0.603258 0.111 Uiso 1 1 calc R U . . .
N3 N 0.3412(8) 0.0705(4) 0.2591(5) 0.165(7) Uani 0.5 1 d D . P . .
C1 C 0.4041(3) 0.2460(3) 0.56875(17) 0.0928(14) Uani 1 1 d . . . . .
H1 H 0.371017 0.222624 0.581800 0.111 Uiso 1 1 calc R U . . .
C2 C 0.3709(3) 0.2769(3) 0.53222(17) 0.0962(14) Uani 1 1 d . . . . .
H2A H 0.401976 0.299834 0.517651 0.115 Uiso 1 1 calc R U . . .
H2B H 0.339774 0.307112 0.540749 0.115 Uiso 1 1 calc R U . . .
C3 C 0.3362(3) 0.2273(3) 0.50334(16) 0.0947(14) Uani 1 1 d . . . . .
H3A H 0.302034 0.207508 0.516966 0.114 Uiso 1 1 calc R U . . .
H3B H 0.316955 0.248360 0.479063 0.114 Uiso 1 1 calc R U . . .
C4 C 0.3823(3) 0.1767(3) 0.49107(15) 0.0873(13) Uani 1 1 d . . . . .
H4 H 0.415865 0.199186 0.477811 0.105 Uiso 1 1 calc R U . . .
C5 C 0.4166(3) 0.1456(3) 0.52997(18) 0.1006(15) Uani 1 1 d . . . . .
H5A H 0.385223 0.124804 0.545453 0.121 Uiso 1 1 calc R U . . .
H5B H 0.446827 0.113832 0.522174 0.121 Uiso 1 1 calc R U . . .
C6 C 0.4522(3) 0.1964(3) 0.55624(17) 0.1003(15) Uani 1 1 d . . . . .
H6A H 0.484280 0.216499 0.540957 0.120 Uiso 1 1 calc R U . . .
H6B H 0.474005 0.177105 0.580419 0.120 Uiso 1 1 calc R U . . .
C7 C 0.4013(3) 0.0995(3) 0.43897(16) 0.0913(14) Uani 1 1 d . . . . .
H7A H 0.382335 0.061339 0.426641 0.110 Uiso 1 1 calc R U . . .
H7B H 0.436351 0.086621 0.458555 0.110 Uiso 1 1 calc R U . . .
C8 C 0.4284(3) 0.1388(3) 0.40598(16) 0.0918(14) Uani 1 1 d . . . . .
C9 C 0.3919(3) 0.1866(3) 0.38631(16) 0.0942(14) Uani 1 1 d . . . . .
H9 H 0.352195 0.197421 0.395066 0.113 Uiso 1 1 calc R U . . .
C10 C 0.4153(3) 0.2187(3) 0.35288(16) 0.0957(15) Uani 1 1 d . . . . .
H10 H 0.390171 0.249395 0.338918 0.115 Uiso 1 1 calc R U . . .
C11 C 0.4756(3) 0.2046(2) 0.34087(15) 0.0894(13) Uani 1 1 d . . . . .
C12 C 0.5126(3) 0.1574(3) 0.36177(19) 0.1066(17) Uani 1 1 d . . . . .
H12 H 0.553341 0.147622 0.354265 0.128 Uiso 1 1 calc R U . . .
C13 C 0.4879(3) 0.1257(3) 0.39355(19) 0.1093(18) Uani 1 1 d . . . . .
H13 H 0.512593 0.094165 0.407069 0.131 Uiso 1 1 calc R U . . .
C14 C 0.5014(3) 0.2383(3) 0.30636(16) 0.0890(13) Uani 1 1 d . . . . .
C15 C 0.3078(3) 0.0876(3) 0.47790(16) 0.1057(18) Uani 1 1 d . . . . .
H15A H 0.277309 0.111353 0.492508 0.127 Uiso 1 1 calc R U . . .
H15B H 0.330952 0.058997 0.497007 0.127 Uiso 1 1 calc R U . . .
C16 C 0.2719(3) 0.0497(3) 0.44332(17) 0.0998(15) Uani 1 1 d . . . . .
C17 C 0.2449(3) 0.0795(3) 0.40882(17) 0.1003(16) Uani 1 1 d . . . . .
H17 H 0.245122 0.123494 0.407626 0.120 Uiso 1 1 calc R U . . .
C18 C 0.2175(3) 0.0453(3) 0.37581(19) 0.1055(17) Uani 1 1 d . . . . .
H18 H 0.198761 0.066444 0.352955 0.127 Uiso 1 1 calc R U . . .
C19 C 0.2179(3) -0.0212(3) 0.37682(16) 0.0978(15) Uani 1 1 d . . . . .
C20 C 0.2433(4) -0.0510(3) 0.4115(2) 0.133(3) Uani 1 1 d . . . . .
H20 H 0.241880 -0.094934 0.413099 0.159 Uiso 1 1 calc R U . . .
C21 C 0.2717(4) -0.0156(4) 0.44497(19) 0.131(3) Uani 1 1 d . . . . .
H21 H 0.290155 -0.036316 0.468037 0.157 Uiso 1 1 calc R U . . .
C22 C 0.1945(3) -0.0590(3) 0.34007(19) 0.1073(17) Uani 1 1 d . . . . .
C23 C 0.4864(3) 0.3286(3) 0.58627(18) 0.1028(16) Uani 1 1 d . . . . .
H23A H 0.475214 0.345419 0.559115 0.123 Uiso 1 1 calc R U . . .
H23B H 0.522449 0.299978 0.584743 0.123 Uiso 1 1 calc R U . . .
C24 C 0.5064(3) 0.3822(3) 0.61457(17) 0.0961(15) Uani 1 1 d . . . . .
C25 C 0.5684(3) 0.3909(3) 0.63018(18) 0.0978(15) Uani 1 1 d . . . . .
H25 H 0.599787 0.363128 0.622618 0.117 Uiso 1 1 calc R U . . .
C26 C 0.5864(3) 0.4403(3) 0.65718(17) 0.0958(14) Uani 1 1 d . . . . .
H26 H 0.629250 0.444923 0.667106 0.115 Uiso 1 1 calc R U . . .
C27 C 0.5405(3) 0.4823(3) 0.66923(16) 0.0906(14) Uani 1 1 d . . . . .
C28 C 0.4779(3) 0.4723(3) 0.65442(19) 0.1045(17) Uani 1 1 d . . . . .
H28 H 0.446013 0.498044 0.663575 0.125 Uiso 1 1 calc R U . . .
C29 C 0.4604(3) 0.4247(3) 0.6259(3) 0.120(2) Uani 1 1 d . . . . .
H29 H 0.418154 0.421446 0.614657 0.144 Uiso 1 1 calc R U . . .
C30 C 0.5584(3) 0.5326(3) 0.69963(17) 0.0911(14) Uani 1 1 d . . . . .
C31 C 0.4483(3) 0.2631(3) 0.64001(17) 0.1005(16) Uani 1 1 d . . . . .
H31A H 0.470485 0.293984 0.657997 0.121 Uiso 1 1 calc R U . . .
H31B H 0.477603 0.228236 0.636720 0.121 Uiso 1 1 calc R U . . .
C32 C 0.3899(3) 0.2385(3) 0.65988(17) 0.0941(14) Uani 1 1 d . . . . .
C33 C 0.3327(3) 0.2726(3) 0.65843(17) 0.0973(15) Uani 1 1 d . . . . .
H33 H 0.329081 0.310538 0.644040 0.117 Uiso 1 1 calc R U . . .
C34 C 0.2818(3) 0.2508(3) 0.67804(16) 0.0906(14) Uani 1 1 d . . . . .
H34 H 0.244277 0.274682 0.677222 0.109 Uiso 1 1 calc R U . . .
C35 C 0.2851(3) 0.1946(3) 0.69874(15) 0.0926(14) Uani 1 1 d . . . . .
C36 C 0.3422(3) 0.1596(3) 0.7000(2) 0.1076(17) Uani 1 1 d . . . . .
H36 H 0.345184 0.120984 0.713599 0.129 Uiso 1 1 calc R U . . .
C37 C 0.3937(3) 0.1819(3) 0.68127(19) 0.1038(16) Uani 1 1 d . . . . .
H37 H 0.431771 0.158792 0.682960 0.125 Uiso 1 1 calc R U . . .
C38 C 0.2293(3) 0.1717(3) 0.72024(16) 0.0912(14) Uani 1 1 d . . . . .
C39 C 0.3526(6) 0.1347(8) 0.2454(4) 0.129(6) Uani 0.5 1 d D . P A .
H39 H 0.347636 0.142417 0.217462 0.155 Uiso 0.5 1 calc R U P . .
C40A C 0.3465(16) 0.0631(11) 0.3068(7) 0.081(7) Uani 0.25 1 d . . P A 1
H40A H 0.338426 0.019835 0.313745 0.122 Uiso 0.25 1 calc R U P A 1
H40B H 0.388826 0.074972 0.317877 0.122 Uiso 0.25 1 calc R U P A 1
H40C H 0.315378 0.089996 0.318000 0.122 Uiso 0.25 1 calc R U P A 1
C41A C 0.305(2) 0.0257(15) 0.2275(12) 0.168(17) Uani 0.25 1 d D U P A 1
H41A H 0.300398 -0.015103 0.239696 0.252 Uiso 0.25 1 calc R U P A 1
H41B H 0.263752 0.043013 0.219138 0.252 Uiso 0.25 1 calc R U P A 1
H41C H 0.329567 0.021536 0.204200 0.252 Uiso 0.25 1 calc R U P A 1
C40B C 0.329(3) 0.0488(16) 0.2940(15) 0.148(18) Uani 0.25 1 d . . P A 2
H40D H 0.324201 0.003633 0.292377 0.223 Uiso 0.25 1 calc R U P A 2
H40E H 0.364222 0.058909 0.313892 0.223 Uiso 0.25 1 calc R U P A 2
H40F H 0.290426 0.067521 0.302021 0.223 Uiso 0.25 1 calc R U P A 2
C41B C 0.348(2) 0.0053(13) 0.2351(11) 0.140(13) Uani 0.25 1 d . . P A 2
H41D H 0.357356 0.014112 0.207552 0.210 Uiso 0.25 1 calc R U P A 2
H41E H 0.382417 -0.019173 0.248512 0.210 Uiso 0.25 1 calc R U P A 2
H41F H 0.308663 -0.018045 0.234766 0.210 Uiso 0.25 1 calc R U P A 2
O12 O 0.1793(12) 0.2162(14) 0.2106(8) 0.168(8) Uiso 0.25 1 d D . P C .
C42 C 0.1246(12) 0.2063(10) 0.2244(8) 0.118(8) Uiso 0.25 1 d D . P . .
H42 H 0.088205 0.231878 0.221512 0.141 Uiso 0.25 1 calc R U P B 1
N4 N 0.1319(5) 0.1513(6) 0.2436(4) 0.059(3) Uiso 0.25 1 d D . P C 1
C43 C 0.0974(7) 0.1146(7) 0.2682(4) 0.056(3) Uiso 0.25 1 d . . P C 1
H43A H 0.053215 0.113795 0.257419 0.084 Uiso 0.25 1 calc R U P C 1
H43B H 0.100576 0.132042 0.295241 0.084 Uiso 0.25 1 calc R U P C 1
H43C H 0.114327 0.072326 0.269046 0.084 Uiso 0.25 1 calc R U P C 1
C44 C 0.1940(9) 0.1231(13) 0.2468(9) 0.114(7) Uiso 0.25 1 d D . P C 1
H44A H 0.189898 0.078066 0.249630 0.171 Uiso 0.25 1 calc R U P C 1
H44B H 0.218979 0.139798 0.270312 0.171 Uiso 0.25 1 calc R U P C 1
H44C H 0.214991 0.132433 0.222714 0.171 Uiso 0.25 1 calc R U P C 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 O2 91.28(15) 2_655 . ?
O1 Co1 O6 178.27(17) 2_655 7_556 ?
O1 Co1 O9 88.59(15) 2_655 5_666 ?
O1 Co1 O10 89.05(17) 2_655 . ?
O6 Co1 O2 89.99(15) 7_556 . ?
O6 Co1 O10 89.89(18) 7_556 . ?
O9 Co1 O2 80.65(14) 5_666 . ?
O9 Co1 O6 92.78(16) 5_666 7_556 ?
O9 Co1 O10 89.92(17) 5_666 . ?
O10 Co1 O2 170.55(16) . . ?
O11 Co1 O1 90.64(19) . 2_655 ?
O11 Co1 O2 95.06(19) . . ?
O11 Co1 O6 88.08(19) . 7_556 ?
O11 Co1 O9 175.6(2) . 5_666 ?
O11 Co1 O10 94.4(2) . . ?
O5 Co2 O4 108.92(18) 3 8_556 ?
O5 Co2 O9 116.59(16) 3 . ?
O7 Co2 O4 106.09(18) . 8_556 ?
O7 Co2 O5 105.95(16) . 3 ?
O7 Co2 O9 110.30(17) . . ?
O9 Co2 O4 108.49(16) . 8_556 ?
O2 Co3 O2 86.10(18) 6_566 5_666 ?
O8 Co3 O2 92.13(14) . 5_666 ?
O8 Co3 O2 169.50(15) 2_656 5_666 ?
O8 Co3 O2 92.13(14) 2_656 6_566 ?
O8 Co3 O2 169.50(15) . 6_566 ?
O8 Co3 O8 91.4(2) 2_656 . ?
O9 Co3 O2 93.26(14) . 6_566 ?
O9 Co3 O2 82.09(14) . 5_666 ?
O9 Co3 O2 82.09(14) 2_656 6_566 ?
O9 Co3 O2 93.25(14) 2_656 5_666 ?
O9 Co3 O8 96.75(16) 2_656 2_656 ?
O9 Co3 O8 96.75(15) . . ?
O9 Co3 O8 87.69(15) . 2_656 ?
O9 Co3 O8 87.69(15) 2_656 . ?
O9 Co3 O9 173.7(2) 2_656 . ?
C14 O1 Co1 132.9(3) . 2_655 ?
Co3 O2 Co1 91.76(13) 5_666 . ?
C14 O2 Co1 123.9(3) . . ?
C14 O2 Co3 126.0(3) . 5_666 ?
C22 O4 Co2 112.8(4) . 8_455 ?
C38 O5 Co2 115.9(4) . 3_445 ?
C38 O6 Co1 134.6(4) . 7_556 ?
C30 O7 Co2 128.0(4) . . ?
C30 O8 Co3 139.4(4) . . ?
Co2 O9 Co1 110.18(18) . 5_666 ?
Co2 O9 Co3 118.22(18) . . ?
Co3 O9 Co1 99.40(16) . 5_666 ?
Co1 O10 H10A 118.6 . . ?
Co1 O10 H10B 118.1 . . ?
H10A O10 H10B 95.1 . . ?
C39 O11 Co1 122.3(7) . . ?
C4 N1 C15 112.4(4) . . ?
C7 N1 C4 112.3(4) . . ?
C7 N1 C15 112.9(5) . . ?
C1 N2 H2 106.9 . . ?
C23 N2 H2 106.9 . . ?
C23 N2 C1 113.4(4) . . ?
C23 N2 C31 110.4(5) . . ?
C31 N2 H2 106.9 . . ?
C31 N2 C1 112.0(4) . . ?
C39 N3 C40A 113.7(12) . . ?
C39 N3 C41A 116(2) . . ?
C39 N3 C41B 128.7(18) . . ?
C41A N3 C40A 126.5(19) . . ?
C40B N3 C39 131.3(18) . . ?
C40B N3 C41B 100(2) . . ?
N2 C1 H1 106.1 . . ?
N2 C1 C6 114.7(5) . . ?
C2 C1 N2 112.4(5) . . ?
C2 C1 H1 106.1 . . ?
C2 C1 C6 110.7(5) . . ?
C6 C1 H1 106.1 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111.1(5) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.4(5) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
N1 C4 C3 113.8(4) . . ?
N1 C4 H4 105.9 . . ?
N1 C4 C5 114.8(4) . . ?
C3 C4 H4 105.9 . . ?
C3 C4 C5 109.7(4) . . ?
C5 C4 H4 105.9 . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 C4 109.5(5) . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
C1 C6 H6A 109.8 . . ?
C1 C6 H6B 109.8 . . ?
C5 C6 C1 109.5(5) . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N1 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
N1 C7 C8 114.2(5) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C9 C8 C7 120.5(5) . . ?
C13 C8 C7 120.5(5) . . ?
C13 C8 C9 118.9(5) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(5) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 119.2(5) . . ?
C10 C11 C14 121.2(5) . . ?
C12 C11 C14 119.6(5) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(6) . . ?
C13 C12 H12 120.3 . . ?
C8 C13 C12 122.5(6) . . ?
C8 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
O1 C14 O2 123.8(5) . . ?
O1 C14 C11 118.1(5) . . ?
O2 C14 C11 118.1(5) . . ?
N1 C15 H15A 109.8 . . ?
N1 C15 H15B 109.8 . . ?
N1 C15 C16 109.4(4) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C17 C16 C15 120.7(5) . . ?
C17 C16 C21 119.2(6) . . ?
C21 C16 C15 119.8(6) . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.3(6) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(6) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C22 120.9(6) . . ?
C20 C19 C18 118.7(6) . . ?
C20 C19 C22 120.3(6) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(6) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 120.0(6) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
O3 C22 O4 121.8(6) . . ?
O3 C22 C19 120.7(6) . . ?
O4 C22 C19 117.5(6) . . ?
N2 C23 H23A 109.1 . . ?
N2 C23 H23B 109.1 . . ?
N2 C23 C24 112.5(5) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C25 C24 C23 122.6(5) . . ?
C25 C24 C29 117.9(6) . . ?
C29 C24 C23 119.5(6) . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.3(6) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(6) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C30 120.6(5) . . ?
C28 C27 C26 117.4(5) . . ?
C28 C27 C30 121.7(5) . . ?
C27 C28 H28 118.9 . . ?
C27 C28 C29 122.2(6) . . ?
C29 C28 H28 118.9 . . ?
C24 C29 C28 119.8(6) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
O7 C30 C27 116.4(5) . . ?
O8 C30 O7 125.5(5) . . ?
O8 C30 C27 118.1(6) . . ?
N2 C31 H31A 109.0 . . ?
N2 C31 H31B 109.0 . . ?
N2 C31 C32 112.9(5) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C33 C32 C31 121.7(5) . . ?
C37 C32 C31 119.9(5) . . ?
C37 C32 C33 118.4(6) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(5) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(5) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C36 118.6(5) . . ?
C34 C35 C38 120.5(5) . . ?
C36 C35 C38 120.9(5) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.5(6) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.7(6) . . ?
C36 C37 H37 119.6 . . ?
O5 C38 C35 118.6(5) . . ?
O6 C38 O5 122.5(5) . . ?
O6 C38 C35 118.8(5) . . ?
O11 C39 N3 125.0(13) . . ?
O11 C39 H39 117.5 . . ?
N3 C39 H39 117.5 . . ?
N3 C40A H40A 109.5 . . ?
N3 C40A H40B 109.5 . . ?
N3 C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
N3 C41A H41A 109.5 . . ?
N3 C41A H41B 109.5 . . ?
N3 C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
N3 C40B H40D 109.5 . . ?
N3 C40B H40E 109.5 . . ?
N3 C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
N3 C41B H41D 109.5 . . ?
N3 C41B H41E 109.5 . . ?
N3 C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
O12 C42 H42 128.0 . . ?
O12 C42 N4 104(2) . . ?
N4 C42 H42 128.0 . . ?
C42 N4 C43 137.2(16) . . ?
C42 N4 C44 117.9(18) . . ?
C43 N4 C44 104.1(15) . . ?
N4 C43 H43A 109.5 . . ?
N4 C43 H43B 109.5 . . ?
N4 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
N4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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 2.065(4) 2_655 ?
Co1 O2 2.209(4) . ?
Co1 O6 2.082(4) 7_556 ?
Co1 O9 2.074(4) 5_666 ?
Co1 O10 2.112(4) . ?
Co1 O11 2.044(5) . ?
Co2 O4 1.980(4) 8_556 ?
Co2 O5 1.975(4) 3 ?
Co2 O7 1.965(4) . ?
Co2 O9 1.977(4) . ?
Co3 O2 2.172(3) 6_566 ?
Co3 O2 2.172(3) 5_666 ?
Co3 O8 2.115(4) 2_656 ?
Co3 O8 2.115(4) . ?
Co3 O9 2.050(4) . ?
Co3 O9 2.050(4) 2_656 ?
O1 C14 1.252(7) . ?
O2 C14 1.295(6) . ?
O3 C22 1.255(8) . ?
O4 C22 1.267(7) . ?
O5 C38 1.293(7) . ?
O6 C38 1.237(6) . ?
O7 C30 1.286(7) . ?
O8 C30 1.245(7) . ?
O10 H10A 1.0079 . ?
O10 H10B 1.0009 . ?
O11 C39 1.070(18) . ?
N1 C4 1.473(7) . ?
N1 C7 1.446(7) . ?
N1 C15 1.484(7) . ?
N2 H2 0.9800 . ?
N2 C1 1.491(7) . ?
N2 C23 1.477(7) . ?
N2 C31 1.486(7) . ?
N3 C39 1.453(15) . ?
N3 C40A 1.57(3) . ?
N3 C41A 1.547(19) . ?
N3 C40B 1.28(5) . ?
N3 C41B 1.60(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.484(8) . ?
C1 C6 1.533(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.550(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.516(8) . ?
C4 H4 0.9800 . ?
C4 C5 1.556(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.529(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.515(8) . ?
C8 C9 1.390(8) . ?
C8 C13 1.372(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.415(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(8) . ?
C11 C12 1.403(8) . ?
C11 C14 1.480(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(8) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.532(8) . ?
C16 C17 1.374(8) . ?
C16 C21 1.378(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.406(9) . ?
C19 C20 1.366(9) . ?
C19 C22 1.493(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.418(9) . ?
C21 H21 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.500(8) . ?
C24 C25 1.363(9) . ?
C24 C29 1.390(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.399(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.391(8) . ?
C27 C28 1.372(8) . ?
C27 C30 1.483(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.401(9) . ?
C29 H29 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.526(8) . ?
C32 C33 1.391(8) . ?
C32 C37 1.385(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.373(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.367(8) . ?
C35 C36 1.401(8) . ?
C35 C38 1.497(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.369(9) . ?
C37 H37 0.9300 . ?
C39 H39 0.9300 . ?
C40A H40A 0.9600 . ?
C40A H40B 0.9600 . ?
C40A H40C 0.9600 . ?
C41A H41A 0.9600 . ?
C41A H41B 0.9600 . ?
C41A H41C 0.9600 . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9600 . ?
C40B H40F 0.9600 . ?
C41B H41D 0.9600 . ?
C41B H41E 0.9600 . ?
C41B H41F 0.9600 . ?
O12 C42 1.285(18) . ?
C42 H42 0.9300 . ?
C42 N4 1.325(17) . ?
N4 C43 1.368(19) . ?
N4 C44 1.423(17) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
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 C14 O2 4.6(9) 2_655 . . . ?
Co1 O1 C14 C11 -173.3(4) 2_655 . . . ?
Co1 O2 C14 O1 104.6(6) . . . . ?
Co1 O2 C14 C11 -77.5(5) . . . . ?
Co1 O6 C38 O5 53.4(8) 7_556 . . . ?
Co1 O6 C38 C35 -130.1(5) 7_556 . . . ?
Co1 O11 C39 N3 178.5(10) . . . . ?
Co2 O4 C22 O3 -5.1(9) 8_455 . . . ?
Co2 O4 C22 C19 175.2(4) 8_455 . . . ?
Co2 O5 C38 O6 5.9(7) 3_445 . . . ?
Co2 O5 C38 C35 -170.6(4) 3_445 . . . ?
Co2 O7 C30 O8 5.6(8) . . . . ?
Co2 O7 C30 C27 -175.5(3) . . . . ?
Co3 O2 C14 O1 -17.7(8) 5_666 . . . ?
Co3 O2 C14 C11 160.2(4) 5_666 . . . ?
Co3 O8 C30 O7 -16.9(9) . . . . ?
Co3 O8 C30 C27 164.3(4) . . . . ?
N1 C4 C5 C6 172.2(5) . . . . ?
N1 C7 C8 C9 -27.5(7) . . . . ?
N1 C7 C8 C13 156.0(5) . . . . ?
N1 C15 C16 C17 -47.9(8) . . . . ?
N1 C15 C16 C21 126.1(7) . . . . ?
N2 C1 C2 C3 -173.0(5) . . . . ?
N2 C1 C6 C5 171.2(5) . . . . ?
N2 C23 C24 C25 129.3(6) . . . . ?
N2 C23 C24 C29 -50.1(8) . . . . ?
N2 C31 C32 C33 -41.0(7) . . . . ?
N2 C31 C32 C37 141.4(5) . . . . ?
C1 N2 C23 C24 171.1(5) . . . . ?
C1 N2 C31 C32 -65.8(6) . . . . ?
C1 C2 C3 C4 -55.8(6) . . . . ?
C2 C1 C6 C5 -60.3(6) . . . . ?
C2 C3 C4 N1 -174.4(4) . . . . ?
C2 C3 C4 C5 55.5(6) . . . . ?
C3 C4 C5 C6 -58.2(6) . . . . ?
C4 N1 C7 C8 -77.9(6) . . . . ?
C4 N1 C15 C16 171.1(5) . . . . ?
C4 C5 C6 C1 59.9(6) . . . . ?
C6 C1 C2 C3 57.3(6) . . . . ?
C7 N1 C4 C3 159.4(4) . . . . ?
C7 N1 C4 C5 -73.1(6) . . . . ?
C7 N1 C15 C16 -60.7(7) . . . . ?
C7 C8 C9 C10 -173.8(5) . . . . ?
C7 C8 C13 C12 175.5(6) . . . . ?
C8 C9 C10 C11 -2.8(9) . . . . ?
C9 C8 C13 C12 -1.1(10) . . . . ?
C9 C10 C11 C12 1.1(8) . . . . ?
C9 C10 C11 C14 -179.1(5) . . . . ?
C10 C11 C12 C13 0.6(9) . . . . ?
C10 C11 C14 O1 178.6(5) . . . . ?
C10 C11 C14 O2 0.6(8) . . . . ?
C11 C12 C13 C8 -0.6(10) . . . . ?
C12 C11 C14 O1 -1.6(8) . . . . ?
C12 C11 C14 O2 -179.7(5) . . . . ?
C13 C8 C9 C10 2.8(9) . . . . ?
C14 C11 C12 C13 -179.2(6) . . . . ?
C15 N1 C4 C3 -72.1(6) . . . . ?
C15 N1 C4 C5 55.4(7) . . . . ?
C15 N1 C7 C8 153.8(5) . . . . ?
C15 C16 C17 C18 174.1(6) . . . . ?
C15 C16 C21 C20 -174.6(7) . . . . ?
C16 C17 C18 C19 -1.2(9) . . . . ?
C17 C16 C21 C20 -0.6(11) . . . . ?
C17 C18 C19 C20 2.8(10) . . . . ?
C17 C18 C19 C22 -173.9(6) . . . . ?
C18 C19 C20 C21 -3.3(11) . . . . ?
C18 C19 C22 O3 -175.3(7) . . . . ?
C18 C19 C22 O4 4.4(9) . . . . ?
C19 C20 C21 C16 2.3(13) . . . . ?
C20 C19 C22 O3 8.1(11) . . . . ?
C20 C19 C22 O4 -172.2(7) . . . . ?
C21 C16 C17 C18 0.1(10) . . . . ?
C22 C19 C20 C21 173.4(7) . . . . ?
C23 N2 C1 C2 -69.8(6) . . . . ?
C23 N2 C1 C6 57.8(7) . . . . ?
C23 N2 C31 C32 166.9(5) . . . . ?
C23 C24 C25 C26 -178.7(6) . . . . ?
C23 C24 C29 C28 175.9(6) . . . . ?
C24 C25 C26 C27 0.4(9) . . . . ?
C25 C24 C29 C28 -3.6(10) . . . . ?
C25 C26 C27 C28 1.5(9) . . . . ?
C25 C26 C27 C30 176.5(5) . . . . ?
C26 C27 C28 C29 -4.5(9) . . . . ?
C26 C27 C30 O7 -6.3(8) . . . . ?
C26 C27 C30 O8 172.6(5) . . . . ?
C27 C28 C29 C24 5.7(11) . . . . ?
C28 C27 C30 O7 168.5(5) . . . . ?
C28 C27 C30 O8 -12.6(8) . . . . ?
C29 C24 C25 C26 0.7(9) . . . . ?
C30 C27 C28 C29 -179.5(6) . . . . ?
C31 N2 C1 C2 164.4(5) . . . . ?
C31 N2 C1 C6 -67.9(6) . . . . ?
C31 N2 C23 C24 -62.3(7) . . . . ?
C31 C32 C33 C34 -177.1(5) . . . . ?
C31 C32 C37 C36 178.7(6) . . . . ?
C32 C33 C34 C35 -1.4(9) . . . . ?
C33 C32 C37 C36 1.1(9) . . . . ?
C33 C34 C35 C36 0.7(8) . . . . ?
C33 C34 C35 C38 179.5(5) . . . . ?
C34 C35 C36 C37 0.9(9) . . . . ?
C34 C35 C38 O5 -178.2(5) . . . . ?
C34 C35 C38 O6 5.2(8) . . . . ?
C35 C36 C37 C32 -1.8(10) . . . . ?
C36 C35 C38 O5 0.7(8) . . . . ?
C36 C35 C38 O6 -176.0(6) . . . . ?
C37 C32 C33 C34 0.5(8) . . . . ?
C38 C35 C36 C37 -178.0(6) . . . . ?
C40A N3 C39 O11 4(2) . . . . ?
C41A N3 C39 O11 165(2) . . . . ?
C40B N3 C39 O11 19(5) . . . . ?
C41B N3 C39 O11 -153(3) . . . . ?
O12 C42 N4 C43 173(2) . . . . ?
O12 C42 N4 C44 5(3) . . . . ?
