#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:32:23 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/09/7230978.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_7230978
loop_
_publ_author_name
'Kyratzis, Nicholas'
'Cao, Winnie'
'Izgorodina, Ekaterina I.'
'Turner, David R.'
_publ_section_title
;
 Structural changes in coordination polymers in response to small changes
 in steric bulk (H vs. Me): an experimental and theoretical study
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              4115
_journal_paper_doi               10.1039/C8CE00744F
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C90 H77 Co4 N14 O39.5'
_chemical_formula_sum            'C90 H77 Co4 N14 O39.5'
_chemical_formula_weight         2222.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-01-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-04-30 deposited with the CCDC.
2018-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                92.09(3)
_cell_angle_beta                 100.49(3)
_cell_angle_gamma                115.21(3)
_cell_formula_units_Z            2
_cell_length_a                   15.060(3)
_cell_length_b                   17.240(3)
_cell_length_c                   18.790(4)
_cell_measurement_reflns_used    128774
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      1.111
_cell_volume                     4304(2)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluICE (McPhillips et al, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            128774
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.244
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.111
_diffrn_source                   'MX1 Beamline Asutralian Synchrotron'
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       block
_exptl_crystal_F_000             2278
_exptl_crystal_recrystallization_method
'Crystallised at elevated temperature from synthesis'
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.839
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1387
_refine_ls_number_reflns         19677
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0880
_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)+(0.1807P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2352
_refine_ls_wR_factor_ref         0.2699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12145
_reflns_number_total             19677
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00744f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7230978--7230987.cif.'
_cod_original_cell_volume        4304.1(18)
_cod_original_formula_sum        'C90 H77 Co4 N14 O39.50'
_cod_database_code               7230978
_shelx_shelxl_version_number     2017/1
_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   0.991
_shelx_estimated_absorpt_t_min   0.983
_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
2. Restrained distances
 C79-O35
 1.3 with sigma of 0.02
 C84-N10
 1.45 with sigma of 0.02
 N10-O35
 2.27 with sigma of 0.04
3. Rigid body (RIGU) restrains
 N10, C79, C83, C84
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(N9)=Sof(C80)=Sof(H80)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C82)=
 Sof(H82A)=Sof(H82B)=Sof(H82C)=1-FVAR(1)
 Sof(N10)=Sof(C79)=Sof(H79)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=Sof(C84)=
 Sof(H84A)=Sof(H84B)=Sof(H84C)=FVAR(1)
 Fixed Sof: O34(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C17(H17A,H17B), C20(H20A,H20B), C35(H35A,H35B), C38(H38A,H38B),
 C53(H53A,H53B), C56(H56A,H56B), C71(H71A,H71B)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C12(H12), C25(H25), C27(H27), C28(H28), C30(H30),
 C43(H43), C45(H45), C46(H46), C48(H48), C61(H61), C63(H63), C64(H64), C66(H66),
  C74(H74), C79(H79), C80(H80), C85(H85), C88(H88), C91(H91), C94(H94)
5.c Idealised Me refined as rotating group:
 C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C81(H81A,H81B,H81C), C82(H82A,H82B,
 H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C87(H87A,
 H87B,H87C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C),
 C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 1.000000 0.500000 0.000000 0.03658(19) Uani 1 2 d S T P . .
Co2 Co 1.00019(4) 0.46784(4) 0.25004(3) 0.04466(17) Uani 1 1 d . . . . .
Co3 Co 1.000000 0.500000 0.500000 0.0465(2) Uani 1 2 d S T P . .
Co4 Co -0.00185(4) 0.03000(4) 0.62268(3) 0.03676(16) Uani 1 1 d . . . . .
Co5 Co -0.00218(4) 0.02234(3) 0.87425(3) 0.03473(16) Uani 1 1 d . . . . .
O1 O 0.9282(2) 0.5127(2) 0.08295(16) 0.0445(7) Uani 1 1 d . . . . .
O2 O 0.8683(2) 0.4375(2) 0.17116(17) 0.0497(7) Uani 1 1 d . . . . .
O3 O 0.6339(3) 0.4688(2) 0.12035(19) 0.0574(9) Uani 1 1 d . . . . .
O4 O 0.7183(3) 0.2518(2) 0.06854(19) 0.0572(9) Uani 1 1 d . . . . .
O5 O 0.2750(2) 0.1904(2) 0.30734(16) 0.0432(7) Uani 1 1 d . . . . .
O6 O 0.3664(2) -0.02293(19) 0.25842(17) 0.0436(7) Uani 1 1 d . . . . .
O7 O 0.1303(2) -0.0094(2) 0.20619(15) 0.0434(7) Uani 1 1 d . . . . .
O8 O 0.0723(2) -0.0640(2) 0.30448(16) 0.0441(7) Uani 1 1 d . . . . .
O9 O 0.9328(2) 0.5079(2) 0.31914(17) 0.0478(7) Uani 1 1 d . . . . .
O10 O 0.8680(2) 0.4628(2) 0.41657(16) 0.0498(7) Uani 1 1 d . . . . .
O11 O 0.6456(2) 0.47672(19) 0.35185(17) 0.0441(7) Uani 1 1 d . . . . .
O12 O 0.7175(2) 0.2474(2) 0.32079(18) 0.0481(7) Uani 1 1 d . . . . .
O13 O 0.2889(2) 0.2387(2) 0.55437(17) 0.0477(7) Uani 1 1 d . . . . .
O14 O 0.3595(2) 0.0092(2) 0.52332(17) 0.0451(7) Uani 1 1 d . . . . .
O15 O 0.1342(2) 0.02353(19) 0.45815(15) 0.0387(6) Uani 1 1 d . . . . .
O16 O 0.0695(2) -0.01305(19) 0.55736(15) 0.0392(6) Uani 1 1 d . . . . .
O17 O 0.9335(3) 0.5356(2) 0.57581(18) 0.0543(8) Uani 1 1 d . . . . .
O18 O 0.8675(2) 0.4853(2) 0.67191(17) 0.0493(7) Uani 1 1 d . . . . .
O19 O 0.6464(3) 0.5149(2) 0.61044(19) 0.0534(8) Uani 1 1 d . . . . .
O20 O 0.7097(2) 0.2834(2) 0.56785(17) 0.0478(7) Uani 1 1 d . . . . .
O21 O 0.2829(2) 0.2682(2) 0.80582(18) 0.0498(8) Uani 1 1 d . . . . .
O22 O 0.3507(2) 0.0383(2) 0.76624(18) 0.0470(7) Uani 1 1 d . . . . .
O23 O 0.1320(2) 0.0728(2) 0.70309(15) 0.0426(7) Uani 1 1 d . . . . .
O24 O 0.0640(2) 0.00326(19) 0.79163(15) 0.0406(6) Uani 1 1 d . . . . .
O25 O 0.9299(2) 0.5467(2) 0.82886(18) 0.0538(8) Uani 1 1 d . . . . .
O26 O 0.8696(2) 0.4816(2) 0.92196(16) 0.0454(7) Uani 1 1 d . . . . .
O27 O 0.6353(2) 0.5096(2) 0.87453(18) 0.0488(7) Uani 1 1 d . . . . .
O28 O 0.7205(2) 0.2948(2) 0.81767(16) 0.0447(7) Uani 1 1 d . . . . .
O29 O 0.2762(2) 0.2275(2) 1.05609(17) 0.0500(7) Uani 1 1 d . . . . .
O30 O 0.3620(3) 0.0121(2) 1.00106(19) 0.0523(8) Uani 1 1 d . . . . .
O31 O 0.1288(2) 0.0361(2) 0.95022(15) 0.0400(6) Uani 1 1 d . . . . .
O32 O 0.0682(2) -0.03319(19) 1.04159(15) 0.0388(6) Uani 1 1 d . . . . .
O33 O 1.0661(2) 0.6341(2) 0.00472(19) 0.0511(8) Uani 1 1 d . . . . .
O34 O 1.0630(7) 0.6049(6) 0.2175(6) 0.097(3) Uani 0.5 1 d . . . . .
O35 O 0.9425(3) 0.3388(2) 0.2622(2) 0.0637(10) Uani 1 1 d D . . . .
O36 O 0.0567(2) 0.1583(2) 0.59814(18) 0.0496(7) Uani 1 1 d . . . . .
O37 O -0.0617(3) -0.0964(2) 0.66527(18) 0.0524(8) Uani 1 1 d . . . . .
O38 O 1.0633(3) 0.6321(3) 0.4851(2) 0.0749(13) Uani 1 1 d . . . . .
O39 O 0.0685(2) 0.1583(2) 0.88262(17) 0.0446(7) Uani 1 1 d . . . . .
O40 O -0.0756(3) -0.1118(2) 0.8540(2) 0.0599(9) Uani 1 1 d . . . . .
N1 N 0.6750(3) 0.3591(3) 0.0929(2) 0.0480(9) Uani 1 1 d . . . . .
N2 N 0.3228(3) 0.0848(2) 0.28407(18) 0.0370(7) Uani 1 1 d . . . . .
N3 N 0.6810(3) 0.3618(2) 0.33559(19) 0.0404(8) Uani 1 1 d . . . . .
N4 N 0.3235(2) 0.1235(2) 0.53802(18) 0.0378(7) Uani 1 1 d . . . . .
N5 N 0.6778(3) 0.3992(2) 0.5894(2) 0.0423(8) Uani 1 1 d . . . . .
N6 N 0.3186(3) 0.1541(2) 0.78780(18) 0.0383(7) Uani 1 1 d . . . . .
N7 N 0.6752(3) 0.4008(2) 0.84394(18) 0.0397(7) Uani 1 1 d . . . . .
N8 N 0.3214(3) 0.1216(2) 1.03107(19) 0.0411(8) Uani 1 1 d . . . . .
N9 N 0.8836(10) 0.2018(9) 0.2808(8) 0.052(3) Uani 0.447(10) 1 d . . . A 2
N10 N 0.8688(7) 0.1951(6) 0.2285(7) 0.054(2) Uani 0.553(10) 1 d D U . A 1
N11 N 1.1323(4) 0.7680(3) 0.0685(4) 0.0801(16) Uani 1 1 d . . . . .
N12 N 1.1207(4) 0.7517(3) 0.4345(5) 0.098(2) Uani 1 1 d . . . . .
N13 N 0.1116(3) 0.2679(2) 0.5272(3) 0.0542(10) Uani 1 1 d . . . . .
N14 N 0.1140(3) 0.2910(3) 0.8421(2) 0.0501(9) Uani 1 1 d . . . . .
N15 N -0.1065(4) -0.2486(3) 0.8700(3) 0.0730(14) Uani 1 1 d . . . . .
C0AA C 0.4515(3) 0.1098(3) 0.2130(2) 0.0362(8) Uani 1 1 d . . . . .
C1 C 0.8600(3) 0.4575(3) 0.1084(2) 0.0438(9) Uani 1 1 d . . . . .
C2 C 0.7539(3) 0.4160(3) 0.0577(2) 0.0513(11) Uani 1 1 d . . . . .
H2A H 0.736887 0.462468 0.040261 0.062 Uiso 1 1 calc R . . . .
H2B H 0.755252 0.382105 0.014522 0.062 Uiso 1 1 calc R . . . .
C3 C 0.6197(3) 0.3932(3) 0.1244(2) 0.0461(10) Uani 1 1 d . . . . .
C4 C 0.6663(3) 0.2753(3) 0.0974(2) 0.0444(9) Uani 1 1 d . . . . .
C5 C 0.5435(4) 0.3358(3) 0.1630(2) 0.0461(10) Uani 1 1 d . . . . .
C6 C 0.5918(3) 0.2186(3) 0.1375(2) 0.0393(8) Uani 1 1 d . . . . .
C7 C 0.4831(3) 0.3631(3) 0.1925(2) 0.0434(9) Uani 1 1 d . . . . .
H7 H 0.489066 0.419597 0.187280 0.052 Uiso 1 1 calc R . . . .
C8 C 0.5326(3) 0.2496(3) 0.1687(2) 0.0352(8) Uani 1 1 d . . . . .
C9 C 0.5804(3) 0.1350(3) 0.1435(2) 0.0421(9) Uani 1 1 d . . . . .
H9 H 0.619593 0.114277 0.121577 0.051 Uiso 1 1 calc R . . . .
C10 C 0.4125(3) 0.3090(3) 0.2304(2) 0.0414(9) Uani 1 1 d . . . . .
H10 H 0.372021 0.329562 0.250804 0.050 Uiso 1 1 calc R . . . .
C11 C 0.4610(3) 0.1948(2) 0.2065(2) 0.0330(7) Uani 1 1 d . . . . .
C12 C 0.5114(3) 0.0811(3) 0.1818(2) 0.0399(9) Uani 1 1 d . . . . .
H12 H 0.505224 0.024419 0.186690 0.048 Uiso 1 1 calc R . . . .
C13 C 0.4018(3) 0.2254(3) 0.2382(2) 0.0342(8) Uani 1 1 d . . . . .
C15 C 0.3282(3) 0.1684(3) 0.2787(2) 0.0381(8) Uani 1 1 d . . . . .
C16 C 0.3788(3) 0.0514(3) 0.2524(2) 0.0376(8) Uani 1 1 d . . . . .
C17 C 0.2468(3) 0.0264(3) 0.3211(2) 0.0411(9) Uani 1 1 d . . . . .
H17A H 0.245164 0.060012 0.364295 0.049 Uiso 1 1 calc R . . . .
H17B H 0.267321 -0.018203 0.338713 0.049 Uiso 1 1 calc R . . . .
C18 C 0.1400(3) -0.0189(3) 0.2723(2) 0.0392(8) Uani 1 1 d . . . . .
C19 C 0.8638(3) 0.4646(3) 0.3504(2) 0.0413(9) Uani 1 1 d . . . . .
C20 C 0.7606(3) 0.4121(3) 0.2980(2) 0.0419(9) Uani 1 1 d . . . . .
H20A H 0.740795 0.452256 0.270584 0.050 Uiso 1 1 calc R . . . .
H20B H 0.767055 0.372195 0.262287 0.050 Uiso 1 1 calc R . . . .
C21 C 0.6295(3) 0.4027(3) 0.3632(2) 0.0383(8) Uani 1 1 d . . . . .
C22 C 0.6682(3) 0.2772(3) 0.3463(2) 0.0382(8) Uani 1 1 d . . . . .
C23 C 0.5556(3) 0.3526(3) 0.4062(2) 0.0373(8) Uani 1 1 d . . . . .
C24 C 0.5922(3) 0.2280(3) 0.3877(2) 0.0341(8) Uani 1 1 d . . . . .
C25 C 0.5003(3) 0.3890(3) 0.4345(2) 0.0392(9) Uani 1 1 d . . . . .
H25 H 0.511143 0.446216 0.426782 0.047 Uiso 1 1 calc R . . . .
C26 C 0.5381(3) 0.2665(2) 0.41639(19) 0.0311(7) Uani 1 1 d . . . . .
C27 C 0.5742(3) 0.1428(3) 0.3988(2) 0.0366(8) Uani 1 1 d . . . . .
H27 H 0.610003 0.116702 0.378915 0.044 Uiso 1 1 calc R . . . .
C28 C 0.4293(3) 0.3419(3) 0.4740(2) 0.0392(9) Uani 1 1 d . . . . .
H28 H 0.392296 0.367465 0.493033 0.047 Uiso 1 1 calc R . . . .
C29 C 0.4660(3) 0.2189(2) 0.4567(2) 0.0322(7) Uani 1 1 d . . . . .
C30 C 0.5038(3) 0.0966(3) 0.4391(2) 0.0360(8) Uani 1 1 d . . . . .
H30 H 0.492855 0.039330 0.446714 0.043 Uiso 1 1 calc R . . . .
C31 C 0.4120(3) 0.2578(3) 0.4857(2) 0.0361(8) Uani 1 1 d . . . . .
C32 C 0.4494(3) 0.1327(3) 0.4682(2) 0.0345(8) Uani 1 1 d . . . . .
C33 C 0.3373(3) 0.2089(3) 0.5283(2) 0.0370(8) Uani 1 1 d . . . . .
C34 C 0.3752(3) 0.0831(3) 0.5107(2) 0.0373(8) Uani 1 1 d . . . . .
C35 C 0.2449(3) 0.0741(3) 0.5764(2) 0.0386(8) Uani 1 1 d . . . . .
H35A H 0.241418 0.114234 0.613681 0.046 Uiso 1 1 calc R . . . .
H35B H 0.263511 0.032299 0.602113 0.046 Uiso 1 1 calc R . . . .
C36 C 0.1402(3) 0.0247(3) 0.5253(2) 0.0345(8) Uani 1 1 d . . . . .
C37 C 0.8623(3) 0.4937(3) 0.6048(2) 0.0443(9) Uani 1 1 d . . . . .
C38 C 0.7585(3) 0.4510(3) 0.5532(2) 0.0482(10) Uani 1 1 d . . . . .
H38A H 0.742944 0.496404 0.531447 0.058 Uiso 1 1 calc R . . . .
H38B H 0.760244 0.413262 0.512972 0.058 Uiso 1 1 calc R . . . .
C39 C 0.6278(3) 0.4395(3) 0.6192(2) 0.0414(9) Uani 1 1 d . . . . .
C40 C 0.6633(3) 0.3135(3) 0.5969(2) 0.0385(9) Uani 1 1 d . . . . .
C41 C 0.5511(3) 0.3874(3) 0.6597(2) 0.0371(8) Uani 1 1 d . . . . .
C42 C 0.5902(3) 0.2638(3) 0.6399(2) 0.0342(8) Uani 1 1 d . . . . .
C43 C 0.4971(3) 0.4234(3) 0.6894(2) 0.0390(8) Uani 1 1 d . . . . .
H43 H 0.508886 0.481203 0.683487 0.047 Uiso 1 1 calc R . . . .
C44 C 0.5353(3) 0.3016(2) 0.6695(2) 0.0331(8) Uani 1 1 d . . . . .
C45 C 0.5744(3) 0.1800(3) 0.6512(2) 0.0383(8) Uani 1 1 d . . . . .
H45 H 0.612356 0.155537 0.632022 0.046 Uiso 1 1 calc R . . . .
C46 C 0.4252(3) 0.3745(3) 0.7281(2) 0.0393(9) Uani 1 1 d . . . . .
H46 H 0.387891 0.399340 0.747612 0.047 Uiso 1 1 calc R . . . .
C47 C 0.4628(3) 0.2522(3) 0.70884(19) 0.0328(7) Uani 1 1 d . . . . .
C48 C 0.5029(3) 0.1310(3) 0.6906(2) 0.0381(8) Uani 1 1 d . . . . .
H48 H 0.492922 0.073843 0.697981 0.046 Uiso 1 1 calc R . . . .
C49 C 0.4079(3) 0.2898(3) 0.7384(2) 0.0353(8) Uani 1 1 d . . . . .
C50 C 0.4469(3) 0.1661(3) 0.7189(2) 0.0351(8) Uani 1 1 d . . . . .
C51 C 0.3316(3) 0.2390(3) 0.7791(2) 0.0377(8) Uani 1 1 d . . . . .
C52 C 0.3699(3) 0.1138(3) 0.7588(2) 0.0375(8) Uani 1 1 d . . . . .
C53 C 0.2375(3) 0.1020(3) 0.8228(2) 0.0395(8) Uani 1 1 d . . . . .
H53A H 0.231835 0.139592 0.861059 0.047 Uiso 1 1 calc R . . . .
H53B H 0.253915 0.058047 0.846622 0.047 Uiso 1 1 calc R . . . .
C54 C 0.1359(3) 0.0564(3) 0.7675(2) 0.0362(8) Uani 1 1 d . . . . .
C55 C 0.8604(3) 0.4974(3) 0.8575(2) 0.0449(10) Uani 1 1 d . . . . .
C56 C 0.7540(3) 0.4593(3) 0.8092(2) 0.0440(9) Uani 1 1 d . . . . .
H56A H 0.737874 0.507391 0.795060 0.053 Uiso 1 1 calc R . . . .
H56B H 0.753053 0.427388 0.764012 0.053 Uiso 1 1 calc R . . . .
C57 C 0.6678(3) 0.3167(3) 0.8477(2) 0.0400(9) Uani 1 1 d . . . . .
C58 C 0.6205(3) 0.4344(3) 0.8773(2) 0.0412(9) Uani 1 1 d . . . . .
C59 C 0.5948(3) 0.2596(3) 0.8873(2) 0.0355(8) Uani 1 1 d . . . . .
C60 C 0.5456(3) 0.3747(3) 0.9152(2) 0.0390(8) Uani 1 1 d . . . . .
C61 C 0.5843(3) 0.1759(3) 0.8940(2) 0.0411(9) Uani 1 1 d . . . . .
H61 H 0.625165 0.156219 0.873190 0.049 Uiso 1 1 calc R . . . .
C62 C 0.5350(3) 0.2889(3) 0.9196(2) 0.0348(8) Uani 1 1 d . . . . .
C63 C 0.4855(3) 0.4020(3) 0.9460(2) 0.0409(9) Uani 1 1 d . . . . .
H63 H 0.491617 0.458754 0.941991 0.049 Uiso 1 1 calc R . . . .
C64 C 0.5139(3) 0.1204(3) 0.9311(2) 0.0406(9) Uani 1 1 d . . . . .
H64 H 0.508149 0.063828 0.935414 0.049 Uiso 1 1 calc R . . . .
C65 C 0.4636(3) 0.2328(3) 0.9566(2) 0.0347(8) Uani 1 1 d . . . . .
C66 C 0.4150(3) 0.3464(3) 0.9833(2) 0.0405(9) Uani 1 1 d . . . . .
H66 H 0.374786 0.366194 1.004732 0.049 Uiso 1 1 calc R . . . .
C67 C 0.4528(3) 0.1474(3) 0.9617(2) 0.0402(9) Uani 1 1 d . . . . .
C68 C 0.4042(3) 0.2631(3) 0.9888(2) 0.0376(8) Uani 1 1 d . . . . .
C69 C 0.3762(3) 0.0879(3) 0.9985(2) 0.0431(9) Uani 1 1 d . . . . .
C70 C 0.3287(3) 0.2054(3) 1.0272(2) 0.0411(9) Uani 1 1 d . . . . .
C71 C 0.2421(3) 0.0628(3) 1.0653(2) 0.0433(9) Uani 1 1 d . . . . .
H71A H 0.238916 0.095626 1.108268 0.052 Uiso 1 1 calc R . . . .
H71B H 0.260709 0.017133 1.082919 0.052 Uiso 1 1 calc R . . . .
C72 C 0.1364(3) 0.0192(3) 1.0139(2) 0.0360(8) Uani 1 1 d . . . . .
C74 C 1.0929(4) 0.6827(4) 0.0624(4) 0.0712(16) Uani 1 1 d . . . . .
H74 H 1.084605 0.656642 0.105973 0.085 Uiso 1 1 calc R . . . .
C77 C 1.1481(6) 0.8114(5) 0.0026(6) 0.124(4) Uani 1 1 d . . . . .
H77A H 1.121735 0.767909 -0.040468 0.186 Uiso 1 1 calc GR . . . .
H77B H 1.220216 0.847216 0.006770 0.186 Uiso 1 1 calc GR . . . .
H77C H 1.112909 0.848071 -0.002286 0.186 Uiso 1 1 calc GR . . . .
C78 C 1.1597(5) 0.8197(5) 0.1387(5) 0.124(3) Uani 1 1 d . . . . .
H78A H 1.139038 0.781557 0.175987 0.185 Uiso 1 1 calc GR . . . .
H78B H 1.125947 0.857480 0.135770 0.185 Uiso 1 1 calc GR . . . .
H78C H 1.232755 0.855073 0.151643 0.185 Uiso 1 1 calc GR . . . .
C79 C 0.9023(6) 0.2790(6) 0.2177(5) 0.053(2) Uani 0.553(10) 1 d D U . A 1
H79 H 0.891918 0.290292 0.168494 0.064 Uiso 0.553(10) 1 calc R . . A 1
C80 C 0.9230(7) 0.2873(7) 0.2988(7) 0.049(3) Uani 0.447(10) 1 d . . . A 2
H80 H 0.936129 0.306703 0.349284 0.059 Uiso 0.447(10) 1 calc R . . A 2
C81 C 0.8465(16) 0.1585(10) 0.2057(10) 0.090(7) Uani 0.447(10) 1 d . . . A 2
H81A H 0.844991 0.200379 0.172143 0.134 Uiso 0.447(10) 1 calc GR . . A 2
H81B H 0.778543 0.111872 0.200318 0.134 Uiso 0.447(10) 1 calc GR . . A 2
H81C H 0.891289 0.134306 0.194177 0.134 Uiso 0.447(10) 1 calc GR . . A 2
C82 C 0.8595(12) 0.1465(10) 0.3373(10) 0.076(5) Uani 0.447(10) 1 d . . . A 2
H82A H 0.888338 0.181758 0.385217 0.114 Uiso 0.447(10) 1 calc GR . . A 2
H82B H 0.887522 0.104851 0.334344 0.114 Uiso 0.447(10) 1 calc GR . . A 2
H82C H 0.786291 0.115375 0.330788 0.114 Uiso 0.447(10) 1 calc GR . . A 2
C83 C 0.8257(9) 0.1286(7) 0.1676(7) 0.061(3) Uani 0.553(10) 1 d . U . A 1
H83A H 0.814804 0.153527 0.122675 0.092 Uiso 0.553(10) 1 calc GR . . A 1
H83B H 0.761229 0.084173 0.174107 0.092 Uiso 0.553(10) 1 calc GR . . A 1
H83C H 0.871510 0.102509 0.164280 0.092 Uiso 0.553(10) 1 calc GR . . A 1
C84 C 0.8757(12) 0.1726(10) 0.3007(8) 0.069(4) Uani 0.553(10) 1 d D U . A 1
H84A H 0.900447 0.224731 0.335693 0.103 Uiso 0.553(10) 1 calc GR . . A 1
H84B H 0.922319 0.146351 0.309779 0.103 Uiso 0.553(10) 1 calc GR . . A 1
H84C H 0.809101 0.131319 0.306376 0.103 Uiso 0.553(10) 1 calc GR . . A 1
C85 C 1.0766(4) 0.6698(4) 0.4343(4) 0.0735(17) Uani 1 1 d . . . . .
H85 H 1.051784 0.635769 0.387852 0.088 Uiso 1 1 calc R . . . .
C86 C 1.1740(6) 0.8194(5) 0.4930(7) 0.152(5) Uani 1 1 d . . . . .
H86A H 1.169762 0.795410 0.539465 0.228 Uiso 1 1 calc GR . . . .
H86B H 1.144462 0.860376 0.490387 0.228 Uiso 1 1 calc GR . . . .
H86C H 1.244642 0.849403 0.489810 0.228 Uiso 1 1 calc GR . . . .
C87 C 1.1303(7) 0.7789(6) 0.3607(7) 0.157(5) Uani 1 1 d . . . . .
H87A H 1.200982 0.802185 0.357233 0.236 Uiso 1 1 calc GR . . . .
H87B H 1.106782 0.823548 0.353053 0.236 Uiso 1 1 calc GR . . . .
H87C H 1.089615 0.728923 0.323355 0.236 Uiso 1 1 calc GR . . . .
C88 C 0.0679(3) 0.1847(3) 0.5382(3) 0.0461(10) Uani 1 1 d . . . . .
H88 H 0.043398 0.142398 0.496664 0.055 Uiso 1 1 calc R . . . .
C89 C 0.1611(5) 0.3367(3) 0.5865(3) 0.0681(15) Uani 1 1 d . . . . .
H89A H 0.127215 0.374432 0.583600 0.102 Uiso 1 1 calc GR . . . .
H89B H 0.231398 0.370285 0.583725 0.102 Uiso 1 1 calc GR . . . .
H89C H 0.158354 0.312444 0.632896 0.102 Uiso 1 1 calc GR . . . .
C90 C 0.1241(5) 0.2914(4) 0.4542(3) 0.0720(16) Uani 1 1 d . . . . .
H90A H 0.195822 0.318208 0.453531 0.108 Uiso 1 1 calc GR . . . .
H90B H 0.096013 0.332282 0.441958 0.108 Uiso 1 1 calc GR . . . .
H90C H 0.088867 0.239295 0.418414 0.108 Uiso 1 1 calc GR . . . .
C91 C -0.0774(4) -0.1619(4) 0.8935(3) 0.0673(15) Uani 1 1 d . . . . .
H91 H -0.058216 -0.143172 0.944438 0.081 Uiso 1 1 calc R . . . .
C92 C -0.1365(4) -0.2801(4) 0.7946(4) 0.0713(16) Uani 1 1 d . . . . .
H92A H -0.209104 -0.317440 0.782028 0.107 Uiso 1 1 calc GR . . . .
H92B H -0.100542 -0.313260 0.783592 0.107 Uiso 1 1 calc GR . . . .
H92C H -0.120725 -0.231297 0.766060 0.107 Uiso 1 1 calc GR . . . .
C93 C -0.1107(6) -0.3063(4) 0.9239(4) 0.095(2) Uani 1 1 d . . . . .
H93A H -0.181012 -0.346491 0.921808 0.142 Uiso 1 1 calc GR . . . .
H93B H -0.080353 -0.272917 0.972471 0.142 Uiso 1 1 calc GR . . . .
H93C H -0.073673 -0.339009 0.914021 0.142 Uiso 1 1 calc GR . . . .
C94 C 0.0702(3) 0.2046(3) 0.8324(3) 0.0450(9) Uani 1 1 d . . . . .
H94 H 0.038121 0.176249 0.784126 0.054 Uiso 1 1 calc R . . . .
C95 C 0.1166(5) 0.3385(4) 0.7801(4) 0.0804(18) Uani 1 1 d . . . . .
H95A H 0.186602 0.375726 0.778644 0.121 Uiso 1 1 calc GR . . . .
H95B H 0.081203 0.374187 0.784549 0.121 Uiso 1 1 calc GR . . . .
H95C H 0.083622 0.297815 0.735128 0.121 Uiso 1 1 calc GR . . . .
C96 C 0.1740(4) 0.3393(3) 0.9109(3) 0.0638(14) Uani 1 1 d . . . . .
H96A H 0.140442 0.370011 0.930890 0.096 Uiso 1 1 calc GR . . . .
H96B H 0.239854 0.381192 0.904327 0.096 Uiso 1 1 calc GR . . . .
H96C H 0.183024 0.299913 0.944622 0.096 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.3570 0.9660 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0120 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
O1 Co1 O1 180.0 2_765 .
O1 Co1 O26 88.66(12) 2_765 2_766
O1 Co1 O26 91.34(12) . 2_766
O1 Co1 O26 88.66(12) . 1_554
O1 Co1 O26 91.34(12) 2_765 1_554
O26 Co1 O26 180.0(2) 1_554 2_766
O33 Co1 O1 88.14(12) . .
O33 Co1 O1 91.86(12) . 2_765
O33 Co1 O1 88.14(12) 2_765 2_765
O33 Co1 O1 91.86(12) 2_765 .
O33 Co1 O26 94.26(13) . 1_554
O33 Co1 O26 94.26(13) 2_765 2_766
O33 Co1 O26 85.74(13) 2_765 1_554
O33 Co1 O26 85.74(13) . 2_766
O33 Co1 O33 180.0 . 2_765
O2 Co2 O34 88.2(3) . .
O9 Co2 O2 85.39(13) . .
O9 Co2 O18 90.99(13) . 2_766
O9 Co2 O34 87.7(3) . .
O9 Co2 O35 99.81(14) . .
O18 Co2 O2 172.25(13) 2_766 .
O18 Co2 O34 84.8(3) 2_766 .
O25 Co2 O2 90.44(13) 2_766 .
O25 Co2 O9 166.74(13) 2_766 .
O25 Co2 O18 91.58(13) 2_766 2_766
O25 Co2 O34 79.6(3) 2_766 .
O25 Co2 O35 92.53(15) 2_766 .
O35 Co2 O2 87.23(15) . .
O35 Co2 O18 100.15(15) . 2_766
O35 Co2 O34 170.9(3) . .
O10 Co3 O10 180.0 . 2_766
O17 Co3 O10 88.82(13) 2_766 .
O17 Co3 O10 88.82(13) . 2_766
O17 Co3 O10 91.18(13) 2_766 2_766
O17 Co3 O10 91.18(13) . .
O17 Co3 O17 180.0(2) . 2_766
O17 Co3 O38 94.60(14) 2_766 .
O17 Co3 O38 85.40(14) . .
O17 Co3 O38 94.60(14) . 2_766
O17 Co3 O38 85.40(14) 2_766 2_766
O38 Co3 O10 95.52(15) 2_766 2_766
O38 Co3 O10 95.52(15) . .
O38 Co3 O10 84.48(15) . 2_766
O38 Co3 O10 84.48(15) 2_766 .
O38 Co3 O38 180.0 2_766 .
O8 Co4 O15 91.87(11) 2_556 2_556
O8 Co4 O23 91.17(12) 2_556 .
O8 Co4 O36 88.69(12) 2_556 .
O8 Co4 O37 83.95(12) 2_556 .
O15 Co4 O23 174.64(12) 2_556 .
O15 Co4 O36 99.01(13) 2_556 .
O15 Co4 O37 85.84(13) 2_556 .
O16 Co4 O8 174.00(11) . 2_556
O16 Co4 O15 90.40(11) . 2_556
O16 Co4 O23 86.15(11) . .
O16 Co4 O36 96.43(12) . .
O16 Co4 O37 90.69(12) . .
O23 Co4 O36 85.47(13) . .
O23 Co4 O37 90.09(13) . .
O36 Co4 O37 171.33(13) . .
O24 Co5 O7 89.76(11) . 2_556
O24 Co5 O31 87.72(11) . .
O24 Co5 O39 95.14(12) . .
O24 Co5 O40 80.69(13) . .
O31 Co5 O7 177.36(9) . 2_556
O32 Co5 O7 91.93(11) 2_557 2_556
O32 Co5 O24 175.97(11) 2_557 .
O32 Co5 O31 90.64(11) 2_557 .
O32 Co5 O39 88.39(12) 2_557 .
O32 Co5 O40 95.93(13) 2_557 .
O39 Co5 O7 93.91(13) . 2_556
O39 Co5 O31 85.55(12) . .
O40 Co5 O7 81.62(14) . 2_556
O40 Co5 O31 98.72(14) . .
O40 Co5 O39 173.86(14) . .
C1 O1 Co1 131.3(3) . .
C1 O2 Co2 128.4(3) . .
C18 O7 Co5 131.2(3) . 2_556
C18 O8 Co4 131.8(3) . 2_556
C19 O9 Co2 130.2(3) . .
C19 O10 Co3 126.6(3) . .
C36 O15 Co4 126.2(3) . 2_556
C36 O16 Co4 133.7(3) . .
C37 O17 Co3 133.1(3) . .
C37 O18 Co2 124.4(3) . 2_766
C54 O23 Co4 124.3(3) . .
C54 O24 Co5 130.0(3) . .
C55 O25 Co2 136.0(3) . 2_766
C55 O26 Co1 130.1(3) . 1_556
C72 O31 Co5 128.5(2) . .
C72 O32 Co5 134.5(3) . 2_557
C74 O33 Co1 122.6(4) . .
C79 O35 Co2 129.2(6) . .
C80 O35 Co2 149.0(8) . .
C88 O36 Co4 128.7(3) . .
C85 O38 Co3 134.7(5) . .
C94 O39 Co5 127.8(3) . .
C91 O40 Co5 129.0(4) . .
C3 N1 C2 118.9(4) . .
C3 N1 C4 124.6(4) . .
C4 N1 C2 116.3(4) . .
C15 N2 C17 117.0(3) . .
C16 N2 C15 125.1(3) . .
C16 N2 C17 117.7(3) . .
C21 N3 C20 118.1(3) . .
C21 N3 C22 124.9(3) . .
C22 N3 C20 116.7(3) . .
C33 N4 C35 116.4(3) . .
C34 N4 C33 124.8(3) . .
C34 N4 C35 118.7(3) . .
C39 N5 C38 118.2(4) . .
C39 N5 C40 124.9(3) . .
C40 N5 C38 116.7(3) . .
C51 N6 C53 116.7(3) . .
C52 N6 C51 125.0(3) . .
C52 N6 C53 117.9(3) . .
C57 N7 C56 116.5(3) . .
C58 N7 C56 118.4(4) . .
C58 N7 C57 124.7(3) . .
C69 N8 C70 125.1(3) . .
C69 N8 C71 118.0(4) . .
C70 N8 C71 116.6(3) . .
C80 N9 C81 124.1(13) . .
C80 N9 C82 118.8(13) . .
C82 N9 C81 116.2(15) . .
C79 N10 C83 120.2(10) . .
C79 N10 C84 120.0(12) . .
C84 N10 C83 119.8(10) . .
C74 N11 C77 119.4(6) . .
C74 N11 C78 121.3(7) . .
C78 N11 C77 119.3(6) . .
C85 N12 C86 130.9(9) . .
C85 N12 C87 113.8(8) . .
C86 N12 C87 114.6(7) . .
C88 N13 C89 121.9(5) . .
C88 N13 C90 120.8(5) . .
C89 N13 C90 116.7(4) . .
C94 N14 C95 120.3(5) . .
C94 N14 C96 121.8(4) . .
C96 N14 C95 117.0(5) . .
C91 N15 C92 120.7(5) . .
C91 N15 C93 118.6(6) . .
C92 N15 C93 120.6(5) . .
C11 C0AA C16 120.6(3) . .
C12 C0AA C11 120.0(3) . .
C12 C0AA C16 119.5(3) . .
O1 C1 C2 115.8(4) . .
O2 C1 O1 126.4(4) . .
O2 C1 C2 117.6(4) . .
N1 C2 C1 113.6(4) . .
N1 C2 H2A 108.8 . .
N1 C2 H2B 108.8 . .
C1 C2 H2A 108.8 . .
C1 C2 H2B 108.8 . .
H2A C2 H2B 107.7 . .
O3 C3 N1 121.0(4) . .
O3 C3 C5 121.0(4) . .
N1 C3 C5 118.0(4) . .
O4 C4 N1 119.7(4) . .
O4 C4 C6 123.0(4) . .
N1 C4 C6 117.3(4) . .
C7 C5 C3 121.6(4) . .
C7 C5 C8 119.5(4) . .
C8 C5 C3 119.0(4) . .
C8 C6 C4 120.1(4) . .
C9 C6 C4 119.5(4) . .
C9 C6 C8 120.4(4) . .
C5 C7 H7 119.3 . .
C5 C7 C10 121.4(4) . .
C10 C7 H7 119.3 . .
C6 C8 C5 121.0(4) . .
C6 C8 C11 119.8(4) . .
C11 C8 C5 119.2(4) . .
C6 C9 H9 119.9 . .
C6 C9 C12 120.2(4) . .
C12 C9 H9 119.9 . .
C7 C10 H10 119.8 . .
C13 C10 C7 120.3(4) . .
C13 C10 H10 119.8 . .
C8 C11 C0AA 119.0(3) . .
C13 C11 C0AA 120.9(3) . .
C13 C11 C8 120.1(3) . .
C0AA C12 C9 120.6(4) . .
C0AA C12 H12 119.7 . .
C9 C12 H12 119.7 . .
C10 C13 C11 119.5(3) . .
C10 C13 C15 120.6(3) . .
C11 C13 C15 119.9(3) . .
O5 C15 N2 119.8(4) . .
O5 C15 C13 123.5(4) . .
N2 C15 C13 116.7(3) . .
O6 C16 N2 120.1(3) . .
O6 C16 C0AA 123.2(3) . .
N2 C16 C0AA 116.7(3) . .
N2 C17 H17A 108.8 . .
N2 C17 H17B 108.8 . .
N2 C17 C18 113.8(3) . .
H17A C17 H17B 107.7 . .
C18 C17 H17A 108.8 . .
C18 C17 H17B 108.8 . .
O7 C18 O8 127.5(4) . .
O7 C18 C17 117.6(3) . .
O8 C18 C17 114.9(3) . .
O9 C19 C20 114.1(4) . .
O10 C19 O9 128.1(4) . .
O10 C19 C20 117.7(4) . .
N3 C20 C19 113.3(3) . .
N3 C20 H20A 108.9 . .
N3 C20 H20B 108.9 . .
C19 C20 H20A 108.9 . .
C19 C20 H20B 108.9 . .
H20A C20 H20B 107.7 . .
O11 C21 N3 120.8(4) . .
O11 C21 C23 122.3(4) . .
N3 C21 C23 116.9(3) . .
O12 C22 N3 120.1(3) . .
O12 C22 C24 122.8(4) . .
N3 C22 C24 117.1(3) . .
C25 C23 C21 120.0(3) . .
C25 C23 C26 119.9(3) . .
C26 C23 C21 120.1(3) . .
C26 C24 C22 120.1(3) . .
C27 C24 C22 119.9(3) . .
C27 C24 C26 120.0(3) . .
C23 C25 H25 119.8 . .
C28 C25 C23 120.5(4) . .
C28 C25 H25 119.8 . .
C24 C26 C23 120.9(3) . .
C24 C26 C29 119.7(3) . .
C29 C26 C23 119.4(3) . .
C24 C27 H27 119.9 . .
C30 C27 C24 120.2(3) . .
C30 C27 H27 119.9 . .
C25 C28 H28 119.7 . .
C31 C28 C25 120.7(3) . .
C31 C28 H28 119.7 . .
C26 C29 C32 119.6(3) . .
C31 C29 C26 119.6(3) . .
C31 C29 C32 120.8(3) . .
C27 C30 H30 119.4 . .
C32 C30 C27 121.2(3) . .
C32 C30 H30 119.4 . .
C28 C31 C29 120.0(3) . .
C28 C31 C33 120.2(3) . .
C29 C31 C33 119.8(3) . .
C29 C32 C34 120.0(3) . .
C30 C32 C29 119.3(3) . .
C30 C32 C34 120.7(3) . .
O13 C33 N4 120.1(3) . .
O13 C33 C31 122.8(4) . .
N4 C33 C31 117.1(3) . .
O14 C34 N4 120.0(3) . .
O14 C34 C32 122.5(3) . .
N4 C34 C32 117.4(3) . .
N4 C35 H35A 108.9 . .
N4 C35 H35B 108.9 . .
N4 C35 C36 113.3(3) . .
H35A C35 H35B 107.7 . .
C36 C35 H35A 108.9 . .
C36 C35 H35B 108.9 . .
O15 C36 O16 127.1(4) . .
O15 C36 C35 118.1(3) . .
O16 C36 C35 114.8(3) . .
O17 C37 O18 126.5(5) . .
O17 C37 C38 115.5(4) . .
O18 C37 C38 117.9(4) . .
N5 C38 C37 113.2(4) . .
N5 C38 H38A 108.9 . .
N5 C38 H38B 108.9 . .
C37 C38 H38A 108.9 . .
C37 C38 H38B 108.9 . .
H38A C38 H38B 107.7 . .
O19 C39 N5 120.1(4) . .
O19 C39 C41 122.6(4) . .
N5 C39 C41 117.3(3) . .
O20 C40 N5 120.1(3) . .
O20 C40 C42 122.7(4) . .
N5 C40 C42 117.2(3) . .
C43 C41 C39 120.1(4) . .
C43 C41 C44 120.3(3) . .
C44 C41 C39 119.7(3) . .
C44 C42 C40 119.8(3) . .
C45 C42 C40 120.2(3) . .
C45 C42 C44 120.1(3) . .
C41 C43 H43 119.9 . .
C41 C43 C46 120.1(4) . .
C46 C43 H43 119.9 . .
C42 C44 C41 121.1(3) . .
C42 C44 C47 119.2(3) . .
C47 C44 C41 119.7(3) . .
C42 C45 H45 119.6 . .
C42 C45 C48 120.8(3) . .
C48 C45 H45 119.6 . .
C43 C46 H46 119.6 . .
C49 C46 C43 120.8(3) . .
C49 C46 H46 119.6 . .
C44 C47 C49 119.3(3) . .
C44 C47 C50 119.8(3) . .
C49 C47 C50 120.9(3) . .
C45 C48 H48 120.0 . .
C50 C48 C45 120.1(4) . .
C50 C48 H48 120.0 . .
C46 C49 C47 119.8(3) . .
C46 C49 C51 120.2(3) . .
C47 C49 C51 120.0(3) . .
C47 C50 C52 119.9(3) . .
C48 C50 C47 120.1(3) . .
C48 C50 C52 120.1(3) . .
O21 C51 N6 120.2(3) . .
O21 C51 C49 122.7(4) . .
N6 C51 C49 117.1(3) . .
O22 C52 N6 120.7(4) . .
O22 C52 C50 122.2(4) . .
N6 C52 C50 117.1(3) . .
N6 C53 H53A 109.3 . .
N6 C53 H53B 109.3 . .
N6 C53 C54 111.8(3) . .
H53A C53 H53B 107.9 . .
C54 C53 H53A 109.3 . .
C54 C53 H53B 109.3 . .
O23 C54 O24 125.7(4) . .
O23 C54 C53 118.4(3) . .
O24 C54 C53 115.9(3) . .
O25 C55 C56 115.8(4) . .
O26 C55 O25 126.2(4) . .
O26 C55 C56 117.8(4) . .
N7 C56 C55 114.3(3) . .
N7 C56 H56A 108.7 . .
N7 C56 H56B 108.7 . .
C55 C56 H56A 108.7 . .
C55 C56 H56B 108.7 . .
H56A C56 H56B 107.6 . .
O28 C57 N7 119.1(4) . .
O28 C57 C59 123.7(4) . .
N7 C57 C59 117.2(3) . .
O27 C58 N7 120.6(4) . .
O27 C58 C60 122.6(4) . .
N7 C58 C60 116.8(4) . .
C61 C59 C57 120.3(3) . .
C61 C59 C62 119.2(3) . .
C62 C59 C57 120.5(4) . .
C62 C60 C58 120.2(3) . .
C63 C60 C58 120.0(4) . .
C63 C60 C62 119.9(4) . .
C59 C61 H61 119.6 . .
C59 C61 C64 120.7(4) . .
C64 C61 H61 119.6 . .
C59 C62 C60 120.5(3) . .
C59 C62 C65 120.0(4) . .
C65 C62 C60 119.5(3) . .
C60 C63 H63 119.7 . .
C60 C63 C66 120.6(4) . .
C66 C63 H63 119.7 . .
C61 C64 H64 119.6 . .
C67 C64 C61 120.8(4) . .
C67 C64 H64 119.6 . .
C62 C65 C67 119.9(4) . .
C62 C65 C68 119.4(4) . .
C68 C65 C67 120.7(3) . .
C63 C66 H66 119.8 . .
C68 C66 C63 120.5(4) . .
C68 C66 H66 119.8 . .
C64 C67 C65 119.3(4) . .
C64 C67 C69 120.8(4) . .
C65 C67 C69 120.0(4) . .
C65 C68 C70 120.3(4) . .
C66 C68 C65 120.2(3) . .
C66 C68 C70 119.5(4) . .
O30 C69 N8 121.3(4) . .
O30 C69 C67 121.6(4) . .
N8 C69 C67 117.1(4) . .
O29 C70 N8 119.8(4) . .
O29 C70 C68 123.4(4) . .
N8 C70 C68 116.8(4) . .
N8 C71 H71A 108.7 . .
N8 C71 H71B 108.7 . .
N8 C71 C72 114.1(3) . .
H71A C71 H71B 107.6 . .
C72 C71 H71A 108.7 . .
C72 C71 H71B 108.7 . .
O31 C72 O32 127.3(4) . .
O31 C72 C71 117.6(3) . .
O32 C72 C71 115.0(3) . .
O33 C74 N11 125.3(6) . .
O33 C74 H74 117.4 . .
N11 C74 H74 117.4 . .
N11 C77 H77A 109.5 . .
N11 C77 H77B 109.5 . .
N11 C77 H77C 109.5 . .
H77A C77 H77B 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
N11 C78 H78A 109.5 . .
N11 C78 H78B 109.5 . .
N11 C78 H78C 109.5 . .
H78A C78 H78B 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
O35 C79 N10 126.8(10) . .
O35 C79 H79 116.6 . .
N10 C79 H79 116.6 . .
O35 C80 N9 128.3(13) . .
O35 C80 H80 115.9 . .
N9 C80 H80 115.9 . .
N9 C81 H81A 109.5 . .
N9 C81 H81B 109.5 . .
N9 C81 H81C 109.5 . .
H81A C81 H81B 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
N9 C82 H82A 109.5 . .
N9 C82 H82B 109.5 . .
N9 C82 H82C 109.5 . .
H82A C82 H82B 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
N10 C83 H83A 109.5 . .
N10 C83 H83B 109.5 . .
N10 C83 H83C 109.5 . .
H83A C83 H83B 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
N10 C84 H84A 109.5 . .
N10 C84 H84B 109.5 . .
N10 C84 H84C 109.5 . .
H84A C84 H84B 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
O38 C85 N12 127.2(8) . .
O38 C85 H85 116.4 . .
N12 C85 H85 116.4 . .
N12 C86 H86A 109.5 . .
N12 C86 H86B 109.5 . .
N12 C86 H86C 109.5 . .
H86A C86 H86B 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
N12 C87 H87A 109.5 . .
N12 C87 H87B 109.5 . .
N12 C87 H87C 109.5 . .
H87A C87 H87B 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
O36 C88 N13 125.6(5) . .
O36 C88 H88 117.2 . .
N13 C88 H88 117.2 . .
N13 C89 H89A 109.5 . .
N13 C89 H89B 109.5 . .
N13 C89 H89C 109.5 . .
H89A C89 H89B 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
N13 C90 H90A 109.5 . .
N13 C90 H90B 109.5 . .
N13 C90 H90C 109.5 . .
H90A C90 H90B 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
O40 C91 N15 123.2(6) . .
O40 C91 H91 118.4 . .
N15 C91 H91 118.4 . .
N15 C92 H92A 109.5 . .
N15 C92 H92B 109.5 . .
N15 C92 H92C 109.5 . .
H92A C92 H92B 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
N15 C93 H93A 109.5 . .
N15 C93 H93B 109.5 . .
N15 C93 H93C 109.5 . .
H93A C93 H93B 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
O39 C94 N14 124.6(5) . .
O39 C94 H94 117.7 . .
N14 C94 H94 117.7 . .
N14 C95 H95A 109.5 . .
N14 C95 H95B 109.5 . .
N14 C95 H95C 109.5 . .
H95A C95 H95B 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
N14 C96 H96A 109.5 . .
N14 C96 H96B 109.5 . .
N14 C96 H96C 109.5 . .
H96A C96 H96B 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.107(3) 2_765
Co1 O1 2.107(3) .
Co1 O26 2.120(3) 1_554
Co1 O26 2.120(3) 2_766
Co1 O33 2.082(3) .
Co1 O33 2.082(3) 2_765
Co2 O2 2.098(3) .
Co2 O9 2.051(3) .
Co2 O18 2.062(4) 2_766
Co2 O25 2.033(3) 2_766
Co2 O34 2.294(9) .
Co2 O35 2.054(4) .
Co3 O10 2.127(3) 2_766
Co3 O10 2.127(3) .
Co3 O17 2.095(3) .
Co3 O17 2.095(3) 2_766
Co3 O38 2.113(4) 2_766
Co3 O38 2.113(4) .
Co4 O8 2.084(3) 2_556
Co4 O15 2.088(3) 2_556
Co4 O16 2.075(3) .
Co4 O23 2.106(3) .
Co4 O36 2.109(3) .
Co4 O37 2.218(3) .
Co5 O7 2.146(3) 2_556
Co5 O24 2.078(3) .
Co5 O31 2.130(3) .
Co5 O32 2.058(3) 2_557
Co5 O39 2.107(3) .
Co5 O40 2.078(4) .
O1 C1 1.252(5) .
O2 C1 1.240(5) .
O3 C3 1.235(5) .
O4 C4 1.216(5) .
O5 C15 1.215(4) .
O6 C16 1.226(5) .
O7 C18 1.250(5) .
O8 C18 1.261(5) .
O9 C19 1.254(5) .
O10 C19 1.236(5) .
O11 C21 1.228(5) .
O12 C22 1.218(5) .
O13 C33 1.212(4) .
O14 C34 1.234(5) .
O15 C36 1.248(4) .
O16 C36 1.261(4) .
O17 C37 1.245(5) .
O18 C37 1.268(5) .
O19 C39 1.232(5) .
O20 C40 1.217(5) .
O21 C51 1.213(5) .
O22 C52 1.227(5) .
O23 C54 1.249(5) .
O24 C54 1.257(5) .
O25 C55 1.261(5) .
O26 C55 1.247(5) .
O27 C58 1.224(5) .
O28 C57 1.222(5) .
O29 C70 1.210(5) .
O30 C69 1.234(5) .
O31 C72 1.238(5) .
O32 C72 1.257(5) .
O33 C74 1.236(7) .
O35 C79 1.161(9) .
O35 C80 1.116(10) .
O36 C88 1.243(5) .
O38 C85 1.175(7) .
O39 C94 1.254(5) .
O40 C91 1.154(7) .
N1 C2 1.468(5) .
N1 C3 1.400(6) .
N1 C4 1.402(6) .
N2 C15 1.417(5) .
N2 C16 1.403(5) .
N2 C17 1.472(5) .
N3 C20 1.469(5) .
N3 C21 1.397(5) .
N3 C22 1.414(5) .
N4 C33 1.420(5) .
N4 C34 1.392(5) .
N4 C35 1.464(5) .
N5 C38 1.469(5) .
N5 C39 1.392(5) .
N5 C40 1.415(5) .
N6 C51 1.411(5) .
N6 C52 1.400(5) .
N6 C53 1.460(5) .
N7 C56 1.470(5) .
N7 C57 1.412(5) .
N7 C58 1.405(5) .
N8 C69 1.400(5) .
N8 C70 1.407(6) .
N8 C71 1.471(5) .
N9 C80 1.336(18) .
N9 C81 1.46(2) .
N9 C82 1.445(17) .
N10 C79 1.351(12) .
N10 C83 1.430(16) .
N10 C84 1.422(12) .
N11 C74 1.322(7) .
N11 C77 1.474(9) .
N11 C78 1.452(9) .
N12 C85 1.278(7) .
N12 C86 1.415(11) .
N12 C87 1.493(12) .
N13 C88 1.342(6) .
N13 C89 1.433(7) .
N13 C90 1.465(7) .
N14 C94 1.337(6) .
N14 C95 1.446(7) .
N14 C96 1.426(7) .
N15 C91 1.394(7) .
N15 C92 1.417(8) .
N15 C93 1.436(8) .
C0AA C11 1.423(5) .
C0AA C12 1.399(5) .
C0AA C16 1.472(5) .
C1 C2 1.547(6) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C5 1.486(6) .
C4 C6 1.486(6) .
C5 C7 1.374(6) .
C5 C8 1.433(6) .
C6 C8 1.415(5) .
C6 C9 1.389(6) .
C7 H7 0.9500 .
C7 C10 1.410(6) .
C8 C11 1.421(5) .
C9 H9 0.9500 .
C9 C12 1.400(5) .
C10 H10 0.9500 .
C10 C13 1.397(5) .
C11 C13 1.413(5) .
C12 H12 0.9500 .
C13 C15 1.486(5) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.542(6) .
C19 C20 1.544(6) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C23 1.483(5) .
C22 C24 1.476(5) .
C23 C25 1.397(5) .
C23 C26 1.421(5) .
C24 C26 1.409(5) .
C24 C27 1.406(5) .
C25 H25 0.9500 .
C25 C28 1.395(5) .
C26 C29 1.419(5) .
C27 H27 0.9500 .
C27 C30 1.395(5) .
C28 H28 0.9500 .
C28 C31 1.394(5) .
C29 C31 1.416(5) .
C29 C32 1.431(5) .
C30 H30 0.9500 .
C30 C32 1.390(5) .
C31 C33 1.479(5) .
C32 C34 1.475(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.542(6) .
C37 C38 1.530(7) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C41 1.484(5) .
C40 C42 1.474(5) .
C41 C43 1.388(5) .
C41 C44 1.420(5) .
C42 C44 1.419(5) .
C42 C45 1.393(5) .
C43 H43 0.9500 .
C43 C46 1.402(5) .
C44 C47 1.419(5) .
C45 H45 0.9500 .
C45 C48 1.409(5) .
C46 H46 0.9500 .
C46 C49 1.398(6) .
C47 C49 1.419(5) .
C47 C50 1.424(5) .
C48 H48 0.9500 .
C48 C50 1.391(5) .
C49 C51 1.478(5) .
C50 C52 1.483(5) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C53 C54 1.541(6) .
C55 C56 1.534(6) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C59 1.470(5) .
C58 C60 1.482(5) .
C59 C61 1.395(6) .
C59 C62 1.414(5) .
C60 C62 1.425(5) .
C60 C63 1.383(5) .
C61 H61 0.9500 .
C61 C64 1.407(6) .
C62 C65 1.418(5) .
C63 H63 0.9500 .
C63 C66 1.410(6) .
C64 H64 0.9500 .
C64 C67 1.389(6) .
C65 C67 1.419(6) .
C65 C68 1.419(5) .
C66 H66 0.9500 .
C66 C68 1.384(6) .
C67 C69 1.483(6) .
C68 C70 1.481(5) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C71 C72 1.549(6) .
C74 H74 0.9500 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79 0.9500 .
C80 H80 0.9500 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C85 H85 0.9500 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 H88 0.9500 .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 H91 0.9500 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 H94 0.9500 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
