# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_CoAracac2
_database_code_depnum_ccdc_archive 'CCDC 1868585'
loop_
_audit_author_name
_audit_author_address
'Michael P. Marshak'
;University of Colorado Boulder
United States of America
;
_audit_update_record             
;
2018-09-18 deposited with the CCDC.	2019-06-24 downloaded from the CCDC.
;
_audit_creation_date             2017-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            Co(Aracac)2
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H70 Co O4'
_chemical_formula_sum            'C62 H70 Co O4'
_chemical_formula_weight         938.11
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1052(4)
_cell_length_b                   14.0841(5)
_cell_length_c                   18.5379(6)
_cell_angle_alpha                90.9910(10)
_cell_angle_beta                 108.9500(10)
_cell_angle_gamma                114.4290(10)
_cell_volume                     2679.13(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9659
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30.486
_cell_measurement_theta_min      2.654
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0533 before and 0.0482 after correction. The Ratio of minimum to maximum transmission is 0.9228. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.322
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            72977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.160
_diffrn_ambient_temperature      130.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11105
_reflns_number_total             13219
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0122(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         13219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.070
_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)+(0.0290P)²+2.1380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0963
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C12(H12), C14(H14), C21(H21), C23(H23),
 C42(H42), C46(H46), C47(H47), C48(H48), C52(H52), C54(H54), C61(H61), C63(H63)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C),
 C58(H58A,H58B,H58C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.56975(2) 0.52177(2) 0.70955(2) 0.01755(6) Uani 1 1 d . . . . .
O1 O 0.47928(11) 0.43344(8) 0.60879(6) 0.0220(2) Uani 1 1 d . . . . .
O2 O 0.55200(10) 0.40616(8) 0.76625(6) 0.0194(2) Uani 1 1 d . . . . .
O3 O 0.73725(10) 0.64362(8) 0.74261(6) 0.0190(2) Uani 1 1 d . . . . .
O4 O 0.47668(10) 0.59632(8) 0.72984(6) 0.0200(2) Uani 1 1 d . . . . .
C1 C 0.42456(14) 0.33256(11) 0.59621(8) 0.0183(3) Uani 1 1 d . . . . .
C2 C 0.43409(14) 0.27032(11) 0.65421(8) 0.0192(3) Uani 1 1 d . . . . .
H2 H 0.3991 0.1961 0.6379 0.023 Uiso 1 1 calc R . . . .
C3 C 0.49068(13) 0.30855(11) 0.73364(8) 0.0170(3) Uani 1 1 d . . . . .
C4 C 0.47754(14) 0.23186(11) 0.78937(8) 0.0187(3) Uani 1 1 d . . . . .
C5 C 0.59102(15) 0.23739(12) 0.84633(9) 0.0207(3) Uani 1 1 d . . . . .
C6 C 0.57893(17) 0.17187(13) 0.90168(10) 0.0289(4) Uani 1 1 d . . . . .
H6 H 0.6550 0.1747 0.9403 0.035 Uiso 1 1 calc R . . . .
C7 C 0.45740(18) 0.10277(14) 0.90107(10) 0.0339(4) Uani 1 1 d . . . . .
H7 H 0.4505 0.0592 0.9395 0.041 Uiso 1 1 calc R . . . .
C8 C 0.34616(17) 0.09713(13) 0.84463(10) 0.0298(4) Uani 1 1 d . . . . .
H8 H 0.2631 0.0492 0.8445 0.036 Uiso 1 1 calc R . . . .
C9 C 0.35385(15) 0.16094(12) 0.78770(9) 0.0214(3) Uani 1 1 d . . . . .
C10 C 0.22976(14) 0.15370(12) 0.72974(9) 0.0201(3) Uani 1 1 d . . . . .
C11 C 0.18873(15) 0.23146(12) 0.73826(9) 0.0219(3) Uani 1 1 d . . . . .
C12 C 0.07093(16) 0.22141(13) 0.68539(10) 0.0249(3) Uani 1 1 d . . . . .
H12 H 0.0430 0.2738 0.6916 0.030 Uiso 1 1 calc R . . . .
C13 C -0.00714(16) 0.13728(13) 0.62379(10) 0.0266(3) Uani 1 1 d . . . . .
C14 C 0.03574(15) 0.06143(12) 0.61572(9) 0.0246(3) Uani 1 1 d . . . . .
H14 H -0.0162 0.0035 0.5737 0.030 Uiso 1 1 calc R . . . .
C15 C 0.15283(15) 0.06814(12) 0.66752(9) 0.0211(3) Uani 1 1 d . . . . .
C16 C 0.27012(17) 0.32593(14) 0.80297(10) 0.0308(4) Uani 1 1 d . . . . .
H16A H 0.3078 0.3034 0.8507 0.046 Uiso 1 1 calc GR . . . .
H16B H 0.2152 0.3572 0.8109 0.046 Uiso 1 1 calc GR . . . .
H16C H 0.3403 0.3787 0.7894 0.046 Uiso 1 1 calc GR . . . .
C17 C -0.13332(19) 0.13023(18) 0.56718(12) 0.0437(5) Uani 1 1 d . . . . .
H17A H -0.2030 0.0958 0.5874 0.065 Uiso 1 1 calc GR . . . .
H17B H -0.1553 0.0887 0.5173 0.065 Uiso 1 1 calc GR . . . .
H17C H -0.1236 0.2017 0.5600 0.065 Uiso 1 1 calc GR . . . .
C18 C 0.19698(16) -0.01434(12) 0.65420(10) 0.0270(3) Uani 1 1 d . . . . .
H18A H 0.2698 0.0169 0.6361 0.040 Uiso 1 1 calc GR . . . .
H18B H 0.1246 -0.0743 0.6151 0.040 Uiso 1 1 calc GR . . . .
H18C H 0.2252 -0.0391 0.7028 0.040 Uiso 1 1 calc GR . . . .
C19 C 0.72312(14) 0.30976(12) 0.84694(8) 0.0198(3) Uani 1 1 d . . . . .
C20 C 0.77388(17) 0.27801(14) 0.79845(9) 0.0261(3) Uani 1 1 d . . . . .
C21 C 0.89485(18) 0.34809(16) 0.79765(10) 0.0329(4) Uani 1 1 d . . . . .
H21 H 0.9297 0.3265 0.7650 0.040 Uiso 1 1 calc R . . . .
C22 C 0.96581(16) 0.44771(16) 0.84273(10) 0.0338(4) Uani 1 1 d . . . . .
C23 C 0.91551(16) 0.47641(14) 0.89198(10) 0.0291(4) Uani 1 1 d . . . . .
H23 H 0.9647 0.5438 0.9247 0.035 Uiso 1 1 calc R . . . .
C24 C 0.79505(15) 0.40929(13) 0.89485(9) 0.0230(3) Uani 1 1 d . . . . .
C25 C 0.6997(2) 0.16997(16) 0.74701(12) 0.0414(5) Uani 1 1 d . . . . .
H25A H 0.6680 0.1156 0.7773 0.062 Uiso 1 1 calc GR . . . .
H25B H 0.7576 0.1560 0.7264 0.062 Uiso 1 1 calc GR . . . .
H25C H 0.6256 0.1684 0.7040 0.062 Uiso 1 1 calc GR . . . .
C26 C 1.0937(2) 0.5243(2) 0.83807(14) 0.0605(7) Uani 1 1 d . . . . .
H26A H 1.0776 0.5494 0.7885 0.091 Uiso 1 1 calc GR . . . .
H26B H 1.1493 0.4885 0.8421 0.091 Uiso 1 1 calc GR . . . .
H26C H 1.1375 0.5848 0.8807 0.091 Uiso 1 1 calc GR . . . .
C27 C 0.74197(18) 0.44567(16) 0.94674(10) 0.0342(4) Uani 1 1 d . . . . .
H27A H 0.6687 0.4584 0.9151 0.051 Uiso 1 1 calc GR . . . .
H27B H 0.8105 0.5114 0.9817 0.051 Uiso 1 1 calc GR . . . .
H27C H 0.7121 0.3910 0.9772 0.051 Uiso 1 1 calc GR . . . .
C28 C 0.33424(15) 0.28056(12) 0.51221(8) 0.0219(3) Uani 1 1 d . . . . .
C29 C 0.20464(17) 0.28230(17) 0.50464(11) 0.0362(4) Uani 1 1 d . . . . .
H29A H 0.1708 0.2425 0.5417 0.054 Uiso 1 1 calc GR . . . .
H29B H 0.1414 0.2497 0.4519 0.054 Uiso 1 1 calc GR . . . .
H29C H 0.2192 0.3557 0.5155 0.054 Uiso 1 1 calc GR . . . .
C30 C 0.31052(18) 0.16634(14) 0.49232(10) 0.0332(4) Uani 1 1 d . . . . .
H30A H 0.3943 0.1640 0.5042 0.050 Uiso 1 1 calc GR . . . .
H30B H 0.2584 0.1396 0.4370 0.050 Uiso 1 1 calc GR . . . .
H30C H 0.2637 0.1222 0.5230 0.050 Uiso 1 1 calc GR . . . .
C31 C 0.39063(18) 0.34599(15) 0.45675(9) 0.0337(4) Uani 1 1 d . . . . .
H31A H 0.3998 0.4179 0.4668 0.050 Uiso 1 1 calc GR . . . .
H31B H 0.3320 0.3129 0.4032 0.050 Uiso 1 1 calc GR . . . .
H31C H 0.4763 0.3491 0.4647 0.050 Uiso 1 1 calc GR . . . .
C41 C 0.75664(13) 0.73777(11) 0.76421(8) 0.0167(3) Uani 1 1 d . . . . .
C42 C 0.66092(14) 0.76582(11) 0.76875(9) 0.0189(3) Uani 1 1 d . . . . .
H42 H 0.6860 0.8391 0.7821 0.023 Uiso 1 1 calc R . . . .
C43 C 0.53125(14) 0.69550(11) 0.75539(8) 0.0172(3) Uani 1 1 d . . . . .
C44 C 0.44540(14) 0.73613(11) 0.77478(9) 0.0197(3) Uani 1 1 d . . . . .
C45 C 0.33392(14) 0.73013(12) 0.71561(10) 0.0229(3) Uani 1 1 d . . . . .
C46 C 0.25067(16) 0.76141(14) 0.73579(11) 0.0293(4) Uani 1 1 d . . . . .
H46 H 0.1751 0.7582 0.6965 0.035 Uiso 1 1 calc R . . . .
C47 C 0.27709(17) 0.79692(15) 0.81224(12) 0.0334(4) Uani 1 1 d . . . . .
H47 H 0.2192 0.8173 0.8252 0.040 Uiso 1 1 calc R . . . .
C48 C 0.38744(16) 0.80296(14) 0.87003(11) 0.0293(4) Uani 1 1 d . . . . .
H48 H 0.4047 0.8276 0.9224 0.035 Uiso 1 1 calc R . . . .
C49 C 0.47370(14) 0.77341(12) 0.85246(9) 0.0216(3) Uani 1 1 d . . . . .
C50 C 0.59170(14) 0.77899(12) 0.91575(9) 0.0201(3) Uani 1 1 d . . . . .
C51 C 0.70278(15) 0.87666(12) 0.94799(9) 0.0225(3) Uani 1 1 d . . . . .
C52 C 0.81468(15) 0.87944(13) 1.00300(9) 0.0247(3) Uani 1 1 d . . . . .
H52 H 0.8898 0.9455 1.0243 0.030 Uiso 1 1 calc R . . . .
C53 C 0.81940(15) 0.78796(13) 1.02766(9) 0.0247(3) Uani 1 1 d . . . . .
C54 C 0.70715(15) 0.69288(12) 0.99713(9) 0.0227(3) Uani 1 1 d . . . . .
H54 H 0.7082 0.6301 1.0145 0.027 Uiso 1 1 calc R . . . .
C55 C 0.59307(15) 0.68660(12) 0.94192(9) 0.0205(3) Uani 1 1 d . . . . .
C56 C 0.70316(18) 0.97810(13) 0.92300(12) 0.0328(4) Uani 1 1 d . . . . .
H56A H 0.6845 0.9725 0.8671 0.049 Uiso 1 1 calc GR . . . .
H56B H 0.7889 1.0373 0.9508 0.049 Uiso 1 1 calc GR . . . .
H56C H 0.6364 0.9904 0.9348 0.049 Uiso 1 1 calc GR . . . .
C57 C 0.94246(17) 0.79137(16) 1.08581(11) 0.0357(4) Uani 1 1 d . . . . .
H57A H 1.0183 0.8443 1.0770 0.054 Uiso 1 1 calc GR . . . .
H57B H 0.9412 0.7216 1.0798 0.054 Uiso 1 1 calc GR . . . .
H57C H 0.9478 0.8104 1.1384 0.054 Uiso 1 1 calc GR . . . .
C58 C 0.47355(16) 0.58119(13) 0.91230(10) 0.0274(3) Uani 1 1 d . . . . .
H58A H 0.4102 0.5801 0.9348 0.041 Uiso 1 1 calc GR . . . .
H58B H 0.4982 0.5242 0.9271 0.041 Uiso 1 1 calc GR . . . .
H58C H 0.4346 0.5708 0.8557 0.041 Uiso 1 1 calc GR . . . .
C59 C 0.30498(15) 0.69507(13) 0.63212(9) 0.0243(3) Uani 1 1 d . . . . .
C60 C 0.21746(16) 0.59046(14) 0.59558(10) 0.0271(3) Uani 1 1 d . . . . .
C61 C 0.19120(17) 0.56030(17) 0.51757(10) 0.0345(4) Uani 1 1 d . . . . .
H61 H 0.1311 0.4895 0.4928 0.041 Uiso 1 1 calc R . . . .
C62 C 0.25052(19) 0.6311(2) 0.47505(11) 0.0423(5) Uani 1 1 d . . . . .
C63 C 0.33448(19) 0.73435(19) 0.51185(12) 0.0422(5) Uani 1 1 d . . . . .
H63 H 0.3739 0.7840 0.4831 0.051 Uiso 1 1 calc R . . . .
C64 C 0.36346(17) 0.76838(15) 0.58975(11) 0.0333(4) Uani 1 1 d . . . . .
C65 C 0.15348(18) 0.50945(15) 0.63934(11) 0.0342(4) Uani 1 1 d . . . . .
H65A H 0.2204 0.4996 0.6809 0.051 Uiso 1 1 calc GR . . . .
H65B H 0.0935 0.4420 0.6039 0.051 Uiso 1 1 calc GR . . . .
H65C H 0.1049 0.5341 0.6617 0.051 Uiso 1 1 calc GR . . . .
C66 C 0.2242(2) 0.5942(3) 0.39133(13) 0.0687(8) Uani 1 1 d . . . . .
H66A H 0.2375 0.5305 0.3873 0.103 Uiso 1 1 calc GR . . . .
H66B H 0.2839 0.6503 0.3729 0.103 Uiso 1 1 calc GR . . . .
H66C H 0.1341 0.5779 0.3595 0.103 Uiso 1 1 calc GR . . . .
C67 C 0.4569(2) 0.88201(17) 0.62686(15) 0.0477(5) Uani 1 1 d . . . . .
H67A H 0.4202 0.9097 0.6571 0.072 Uiso 1 1 calc GR . . . .
H67B H 0.4711 0.9244 0.5865 0.072 Uiso 1 1 calc GR . . . .
H67C H 0.5401 0.8857 0.6611 0.072 Uiso 1 1 calc GR . . . .
C68 C 0.89923(14) 0.82120(12) 0.78977(9) 0.0213(3) Uani 1 1 d . . . . .
C69 C 0.95395(15) 0.80806(14) 0.72867(10) 0.0282(4) Uani 1 1 d . . . . .
H69A H 0.9421 0.7350 0.7204 0.042 Uiso 1 1 calc GR . . . .
H69B H 1.0470 0.8569 0.7465 0.042 Uiso 1 1 calc GR . . . .
H69C H 0.9078 0.8239 0.6799 0.042 Uiso 1 1 calc GR . . . .
C70 C 0.97325(17) 0.79832(17) 0.86675(10) 0.0364(4) Uani 1 1 d . . . . .
H70A H 0.9356 0.8037 0.9053 0.055 Uiso 1 1 calc GR . . . .
H70B H 1.0653 0.8500 0.8854 0.055 Uiso 1 1 calc GR . . . .
H70C H 0.9660 0.7267 0.8587 0.055 Uiso 1 1 calc GR . . . .
C71 C 0.91677(18) 0.93498(14) 0.80142(14) 0.0417(5) Uani 1 1 d . . . . .
H71A H 0.8661 0.9485 0.7531 0.063 Uiso 1 1 calc GR . . . .
H71B H 1.0092 0.9843 0.8161 0.063 Uiso 1 1 calc GR . . . .
H71C H 0.8863 0.9451 0.8425 0.063 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.9236(11) . ?
Co1 O2 1.9284(10) . ?
Co1 O3 1.9263(10) . ?
Co1 O4 1.9374(11) . ?
O1 C1 1.2734(18) . ?
O2 C3 1.2813(17) . ?
O3 C41 1.2794(18) . ?
O4 C43 1.2738(18) . ?
C1 C2 1.405(2) . ?
C1 C28 1.533(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(2) . ?
C3 C4 1.5042(19) . ?
C4 C5 1.405(2) . ?
C4 C9 1.404(2) . ?
C5 C6 1.394(2) . ?
C5 C19 1.495(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(2) . ?
C9 C10 1.498(2) . ?
C10 C11 1.402(2) . ?
C10 C15 1.406(2) . ?
C11 C12 1.391(2) . ?
C11 C16 1.508(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(2) . ?
C13 C14 1.392(2) . ?
C13 C17 1.508(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(2) . ?
C15 C18 1.512(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.399(2) . ?
C19 C24 1.399(2) . ?
C20 C21 1.392(3) . ?
C20 C25 1.515(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(3) . ?
C22 C23 1.385(3) . ?
C22 C26 1.509(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(2) . ?
C24 C27 1.502(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.540(2) . ?
C28 C30 1.528(2) . ?
C28 C31 1.530(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C41 C42 1.395(2) . ?
C41 C68 1.535(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.400(2) . ?
C43 C44 1.505(2) . ?
C44 C45 1.404(2) . ?
C44 C49 1.404(2) . ?
C45 C46 1.399(2) . ?
C45 C59 1.497(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.395(2) . ?
C49 C50 1.496(2) . ?
C50 C51 1.406(2) . ?
C50 C55 1.401(2) . ?
C51 C52 1.391(2) . ?
C51 C56 1.508(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(2) . ?
C53 C54 1.389(2) . ?
C53 C57 1.510(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.393(2) . ?
C55 C58 1.509(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.400(2) . ?
C59 C64 1.403(2) . ?
C60 C61 1.393(2) . ?
C60 C65 1.506(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.390(3) . ?
C62 C63 1.381(3) . ?
C62 C66 1.515(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.395(3) . ?
C64 C67 1.508(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.529(2) . ?
C68 C70 1.539(2) . ?
C68 C71 1.528(2) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?

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 95.21(4) . . ?
O1 Co1 O3 125.72(5) . . ?
O1 Co1 O4 111.84(5) . . ?
O2 Co1 O4 110.94(5) . . ?
O3 Co1 O2 117.78(4) . . ?
O3 Co1 O4 95.82(4) . . ?
C1 O1 Co1 125.11(9) . . ?
C3 O2 Co1 123.39(9) . . ?
C41 O3 Co1 124.11(9) . . ?
C43 O4 Co1 122.87(9) . . ?
O1 C1 C2 124.33(13) . . ?
O1 C1 C28 115.04(13) . . ?
C2 C1 C28 120.40(13) . . ?
C1 C2 H2 117.3 . . ?
C3 C2 C1 125.31(14) . . ?
C3 C2 H2 117.3 . . ?
O2 C3 C2 126.20(13) . . ?
O2 C3 C4 114.12(12) . . ?
C2 C3 C4 119.65(13) . . ?
C5 C4 C3 118.82(13) . . ?
C9 C4 C3 120.39(13) . . ?
C9 C4 C5 120.66(13) . . ?
C4 C5 C19 121.11(13) . . ?
C6 C5 C4 118.91(14) . . ?
C6 C5 C19 119.96(14) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.79(15) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.05(15) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.02(15) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C10 122.97(13) . . ?
C8 C9 C4 118.56(14) . . ?
C8 C9 C10 118.42(14) . . ?
C11 C10 C9 119.96(13) . . ?
C11 C10 C15 119.76(14) . . ?
C15 C10 C9 120.27(14) . . ?
C10 C11 C16 121.39(15) . . ?
C12 C11 C10 119.12(14) . . ?
C12 C11 C16 119.49(15) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.17(15) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C14 117.94(15) . . ?
C12 C13 C17 120.43(16) . . ?
C14 C13 C17 121.62(15) . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.80(14) . . ?
C15 C14 H14 119.1 . . ?
C10 C15 C18 121.27(14) . . ?
C14 C15 C10 119.20(14) . . ?
C14 C15 C18 119.50(14) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C5 119.62(14) . . ?
C24 C19 C5 120.34(14) . . ?
C24 C19 C20 120.03(15) . . ?
C19 C20 C25 121.39(16) . . ?
C21 C20 C19 118.76(16) . . ?
C21 C20 C25 119.84(16) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.21(16) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C23 118.08(16) . . ?
C21 C22 C26 121.28(19) . . ?
C23 C22 C26 120.6(2) . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.87(17) . . ?
C24 C23 H23 119.1 . . ?
C19 C24 C27 121.02(15) . . ?
C23 C24 C19 118.99(15) . . ?
C23 C24 C27 119.96(15) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 C28 C29 104.92(13) . . ?
C30 C28 C1 113.34(13) . . ?
C30 C28 C29 109.43(14) . . ?
C30 C28 C31 109.30(14) . . ?
C31 C28 C1 109.82(12) . . ?
C31 C28 C29 109.94(15) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C41 C42 124.94(13) . . ?
O3 C41 C68 114.44(12) . . ?
C42 C41 C68 120.56(13) . . ?
C41 C42 H42 117.1 . . ?
C41 C42 C43 125.77(14) . . ?
C43 C42 H42 117.1 . . ?
O4 C43 C42 126.14(13) . . ?
O4 C43 C44 114.55(12) . . ?
C42 C43 C44 119.27(13) . . ?
C45 C44 C43 119.53(14) . . ?
C49 C44 C43 119.34(13) . . ?
C49 C44 C45 121.01(14) . . ?
C44 C45 C59 121.87(14) . . ?
C46 C45 C44 118.49(15) . . ?
C46 C45 C59 119.61(14) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.79(15) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.26(15) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.88(16) . . ?
C49 C48 H48 119.6 . . ?
C44 C49 C50 121.18(13) . . ?
C48 C49 C44 118.57(14) . . ?
C48 C49 C50 120.23(15) . . ?
C51 C50 C49 120.11(14) . . ?
C55 C50 C49 120.15(13) . . ?
C55 C50 C51 119.72(14) . . ?
C50 C51 C56 121.09(14) . . ?
C52 C51 C50 119.39(14) . . ?
C52 C51 C56 119.52(14) . . ?
C51 C52 H52 119.2 . . ?
C51 C52 C53 121.68(15) . . ?
C53 C52 H52 119.2 . . ?
C52 C53 C57 121.29(15) . . ?
C54 C53 C52 117.98(15) . . ?
C54 C53 C57 120.73(15) . . ?
C53 C54 H54 118.9 . . ?
C53 C54 C55 122.15(15) . . ?
C55 C54 H54 118.9 . . ?
C50 C55 C58 121.47(14) . . ?
C54 C55 C50 119.00(14) . . ?
C54 C55 C58 119.53(14) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C45 120.46(14) . . ?
C60 C59 C64 119.85(16) . . ?
C64 C59 C45 119.67(16) . . ?
C59 C60 C65 121.32(15) . . ?
C61 C60 C59 119.25(16) . . ?
C61 C60 C65 119.42(17) . . ?
C60 C61 H61 119.1 . . ?
C62 C61 C60 121.78(19) . . ?
C62 C61 H61 119.1 . . ?
C61 C62 C66 120.3(2) . . ?
C63 C62 C61 117.97(18) . . ?
C63 C62 C66 121.7(2) . . ?
C62 C63 H63 118.8 . . ?
C62 C63 C64 122.32(18) . . ?
C64 C63 H63 118.8 . . ?
C59 C64 C67 121.37(18) . . ?
C63 C64 C59 118.80(18) . . ?
C63 C64 C67 119.83(18) . . ?
C60 C65 H65A 109.5 . . ?
C60 C65 H65B 109.5 . . ?
C60 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62 C66 H66A 109.5 . . ?
C62 C66 H66B 109.5 . . ?
C62 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C41 C68 C70 106.60(13) . . ?
C69 C68 C41 108.82(12) . . ?
C69 C68 C70 109.51(14) . . ?
C71 C68 C41 113.44(13) . . ?
C71 C68 C69 108.96(15) . . ?
C71 C68 C70 109.45(15) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Coaracac2thf2-cis
_database_code_depnum_ccdc_archive 'CCDC 1868586'
loop_
_audit_author_name
_audit_author_address
'Michael P. Marshak'
;University of Colorado Boulder
United States of America
;
_audit_update_record             
;
2018-09-18 deposited with the CCDC.	2019-06-24 downloaded from the CCDC.
;
_audit_creation_date             2018-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            Co(Aracac)2(THF)2-cis
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H86 Co O6'
_chemical_formula_sum            'C70 H86 Co O6'
_chemical_formula_weight         1082.31
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   35.001(9)
_cell_length_b                   35.001
_cell_length_c                   10.840(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13280(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.297
_cell_measurement_theta_min      2.816
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.862
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0577 before and 0.0545 after correction. The Ratio of minimum to maximum transmission is 0.9539. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4648
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            349141
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         2.498
_diffrn_ambient_temperature      200.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12817
_reflns_number_total             15274
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         15274
_refine_ls_number_restraints     301
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.072
_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)+(0.0447P)²+8.9718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1162
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C61A \\sim C60 \\sim C62A \\sim C62 \\sim C60A \\sim C61 \\sim C68A \\sim C68
\\sim C69 \\sim C69A: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
4. Others
 Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C61A)=Sof(H61D)=Sof(H61E)=
 Sof(H61F)=Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=1-FVAR(1)
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(1)
 Sof(H67C)=Sof(H67D)=Sof(H70C)=Sof(H70D)=Sof(C68A)=Sof(H68A)=Sof(H68B)=
 Sof(C69A)=Sof(H69A)=Sof(H69B)=1-FVAR(2)
 Sof(H67A)=Sof(H67B)=Sof(H70A)=Sof(H70B)=Sof(C69)=Sof(H69C)=Sof(H69D)=Sof(C68)=
 Sof(H68C)=Sof(H68D)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,
 H67B), C67(H67C,H67D), C70(H70A,H70B), C70(H70C,H70D), C68A(H68A,H68B),
 C69A(H69A,H69B), C69(H69C,H69D), C68(H68C,H68D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C12(H12), C14(H14), C21(H21), C23(H23),
 C33(H33), C37(H37), C38(H38), C39(H39), C43(H43), C45(H45), C52(H52), C54(H54)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C49(H49A,H49B,H49C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,
 H58C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C),
 C60A(H60D,H60E,H60F), C61A(H61D,H61E,H61F), C62A(H62D,H62E,H62F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.50935(2) 0.69573(2) 0.57798(2) 0.02265(6) Uani 1 1 d . U . . .
O1 O 0.53675(3) 0.66294(3) 0.45234(10) 0.0254(2) Uani 1 1 d . U . . .
O2 O 0.55778(3) 0.69605(3) 0.68242(10) 0.0280(2) Uani 1 1 d . U . . .
O3 O 0.46281(3) 0.69779(3) 0.46335(10) 0.0242(2) Uani 1 1 d . U . . .
O4 O 0.47961(3) 0.72566(4) 0.70435(11) 0.0298(3) Uani 1 1 d . U . . .
O5 O 0.53236(4) 0.75164(3) 0.50745(11) 0.0324(3) Uani 1 1 d . U . . .
O6 O 0.49055(4) 0.64394(4) 0.67475(11) 0.0338(3) Uani 1 1 d . U . . .
C1 C 0.56935(5) 0.64784(4) 0.46599(14) 0.0229(3) Uani 1 1 d . U . . .
C2 C 0.59534(5) 0.65518(5) 0.56024(16) 0.0299(4) Uani 1 1 d . U . . .
H2 H 0.619384 0.642672 0.555845 0.036 Uiso 1 1 calc R . . . .
C3 C 0.58909(5) 0.67942(5) 0.66093(15) 0.0267(3) Uani 1 1 d . U . . .
C4 C 0.58183(5) 0.61962(5) 0.36883(15) 0.0257(3) Uani 1 1 d . U . . .
C5 C 0.58252(5) 0.58039(5) 0.39582(16) 0.0318(4) Uani 1 1 d . U . . .
C6 C 0.59487(7) 0.55511(5) 0.30542(19) 0.0474(5) Uani 1 1 d . U . . .
H6 H 0.595349 0.528513 0.322768 0.057 Uiso 1 1 calc R . . . .
C7 C 0.60643(8) 0.56784(6) 0.1912(2) 0.0549(6) Uani 1 1 d . U . . .
H7 H 0.615177 0.550173 0.130951 0.066 Uiso 1 1 calc R . . . .
C8 C 0.60527(7) 0.60632(6) 0.16462(18) 0.0451(5) Uani 1 1 d . U . . .
H8 H 0.612994 0.614987 0.085404 0.054 Uiso 1 1 calc R . . . .
C9 C 0.59297(5) 0.63260(5) 0.25181(16) 0.0297(4) Uani 1 1 d . U . . .
C10 C 0.56716(5) 0.56418(5) 0.51391(17) 0.0307(4) Uani 1 1 d . U . . .
C11 C 0.52793(6) 0.55712(5) 0.5221(2) 0.0399(4) Uani 1 1 d . U . . .
C12 C 0.51358(6) 0.53918(6) 0.6261(2) 0.0513(6) Uani 1 1 d . U . . .
H12 H 0.486993 0.533869 0.630144 0.062 Uiso 1 1 calc R . . . .
C13 C 0.53647(7) 0.52876(7) 0.7239(2) 0.0531(6) Uani 1 1 d . U . . .
C14 C 0.57508(6) 0.53632(7) 0.7152(2) 0.0480(5) Uani 1 1 d . U . . .
H14 H 0.591240 0.529789 0.782402 0.058 Uiso 1 1 calc R . . . .
C15 C 0.59110(6) 0.55323(6) 0.61098(18) 0.0373(4) Uani 1 1 d . U . . .
C16 C 0.50138(7) 0.56854(7) 0.4200(3) 0.0581(6) Uani 1 1 d . U . . .
H16A H 0.498464 0.596389 0.419536 0.087 Uiso 1 1 calc GR . . . .
H16B H 0.476395 0.556560 0.432920 0.087 Uiso 1 1 calc GR . . . .
H16C H 0.511933 0.560142 0.340758 0.087 Uiso 1 1 calc GR . . . .
C17 C 0.51983(9) 0.51001(10) 0.8380(3) 0.0855(10) Uani 1 1 d . U . . .
H17A H 0.492063 0.507743 0.828855 0.128 Uiso 1 1 calc GR . . . .
H17B H 0.525668 0.525637 0.910608 0.128 Uiso 1 1 calc GR . . . .
H17C H 0.530992 0.484531 0.848292 0.128 Uiso 1 1 calc GR . . . .
C18 C 0.63374(6) 0.55864(7) 0.6049(2) 0.0506(6) Uani 1 1 d . U . . .
H18A H 0.642128 0.557538 0.518763 0.076 Uiso 1 1 calc GR . . . .
H18B H 0.646372 0.538351 0.652064 0.076 Uiso 1 1 calc GR . . . .
H18C H 0.640477 0.583539 0.640082 0.076 Uiso 1 1 calc GR . . . .
C19 C 0.59203(5) 0.67381(5) 0.21403(15) 0.0275(3) Uani 1 1 d . U . . .
C20 C 0.62477(5) 0.69628(6) 0.22462(18) 0.0359(4) Uani 1 1 d . U . . .
C21 C 0.62433(6) 0.73331(6) 0.17745(19) 0.0419(4) Uani 1 1 d . U . . .
H21 H 0.646494 0.748769 0.185538 0.050 Uiso 1 1 calc R . . . .
C22 C 0.59247(6) 0.74813(5) 0.11918(18) 0.0398(4) Uani 1 1 d . U . . .
C23 C 0.56029(6) 0.72545(5) 0.11004(17) 0.0347(4) Uani 1 1 d . U . . .
H23 H 0.538206 0.735400 0.070520 0.042 Uiso 1 1 calc R . . . .
C24 C 0.55927(5) 0.68840(5) 0.15707(15) 0.0288(4) Uani 1 1 d . U . . .
C25 C 0.66042(6) 0.68104(8) 0.2848(2) 0.0577(6) Uani 1 1 d . U . . .
H25A H 0.654986 0.674614 0.370981 0.087 Uiso 1 1 calc GR . . . .
H25B H 0.680530 0.700494 0.281489 0.087 Uiso 1 1 calc GR . . . .
H25C H 0.668955 0.658082 0.240937 0.087 Uiso 1 1 calc GR . . . .
C26 C 0.59250(9) 0.78821(6) 0.0671(2) 0.0619(7) Uani 1 1 d . U . . .
H26A H 0.587197 0.806519 0.133353 0.093 Uiso 1 1 calc GR . . . .
H26B H 0.572776 0.790344 0.003356 0.093 Uiso 1 1 calc GR . . . .
H26C H 0.617562 0.793744 0.030978 0.093 Uiso 1 1 calc GR . . . .
C27 C 0.52338(6) 0.66523(6) 0.1465(2) 0.0432(5) Uani 1 1 d . U . . .
H27A H 0.529003 0.641107 0.104340 0.065 Uiso 1 1 calc GR . . . .
H27B H 0.504334 0.679569 0.099036 0.065 Uiso 1 1 calc GR . . . .
H27C H 0.513346 0.659892 0.229082 0.065 Uiso 1 1 calc GR . . . .
C28 C 0.62099(5) 0.68647(6) 0.75580(17) 0.0362(4) Uani 1 1 d . U . . .
C29 C 0.61137(8) 0.66331(9) 0.8703(2) 0.0647(7) Uani 1 1 d . U . . .
H29A H 0.586119 0.670810 0.900886 0.097 Uiso 1 1 calc GR . . . .
H29B H 0.630583 0.668128 0.934180 0.097 Uiso 1 1 calc GR . . . .
H29C H 0.611218 0.636055 0.849558 0.097 Uiso 1 1 calc GR . . . .
C30 C 0.66068(6) 0.67446(10) 0.7103(2) 0.0682(8) Uani 1 1 d . U . . .
H30A H 0.660812 0.646943 0.693607 0.102 Uiso 1 1 calc GR . . . .
H30B H 0.679738 0.680364 0.773703 0.102 Uiso 1 1 calc GR . . . .
H30C H 0.666850 0.688397 0.634451 0.102 Uiso 1 1 calc GR . . . .
C31 C 0.62140(8) 0.72868(7) 0.7892(3) 0.0653(7) Uani 1 1 d . U . . .
H31A H 0.629352 0.743662 0.717244 0.098 Uiso 1 1 calc GR . . . .
H31B H 0.639372 0.732963 0.857084 0.098 Uiso 1 1 calc GR . . . .
H31C H 0.595730 0.736598 0.814656 0.098 Uiso 1 1 calc GR . . . .
C32 C 0.43344(4) 0.71840(4) 0.48015(14) 0.0210(3) Uani 1 1 d . U . . .
C33 C 0.42485(5) 0.73925(5) 0.58612(15) 0.0271(3) Uani 1 1 d . U . . .
H33 H 0.401565 0.753206 0.586209 0.032 Uiso 1 1 calc R . . . .
C34 C 0.44737(5) 0.74148(5) 0.69212(15) 0.0271(3) Uani 1 1 d . U . . .
C35 C 0.40542(4) 0.72022(4) 0.37349(14) 0.0222(3) Uani 1 1 d . U . . .
C36 C 0.39998(5) 0.75479(5) 0.31001(15) 0.0247(3) Uani 1 1 d . U . . .
C37 C 0.37668(5) 0.75562(5) 0.20593(17) 0.0338(4) Uani 1 1 d . U . . .
H37 H 0.374178 0.778715 0.160597 0.041 Uiso 1 1 calc R . . . .
C38 C 0.35720(6) 0.72356(6) 0.16755(18) 0.0404(5) Uani 1 1 d . U . . .
H38 H 0.341396 0.724477 0.096367 0.048 Uiso 1 1 calc R . . . .
C39 C 0.36093(6) 0.69006(5) 0.23381(18) 0.0366(4) Uani 1 1 d . U . . .
H39 H 0.346773 0.668177 0.209361 0.044 Uiso 1 1 calc R . . . .
C40 C 0.38507(5) 0.68773(5) 0.33587(15) 0.0262(3) Uani 1 1 d . U . . .
C41 C 0.41760(5) 0.79146(4) 0.35196(15) 0.0246(3) Uani 1 1 d . U . . .
C42 C 0.45578(5) 0.80000(5) 0.32639(16) 0.0280(3) Uani 1 1 d . U . . .
C43 C 0.47086(6) 0.83417(5) 0.3692(2) 0.0386(4) Uani 1 1 d . U . . .
H43 H 0.496836 0.839985 0.352103 0.046 Uiso 1 1 calc R . . . .
C44 C 0.44930(6) 0.86009(6) 0.4361(2) 0.0446(5) Uani 1 1 d . U . . .
C45 C 0.41138(6) 0.85153(5) 0.4574(2) 0.0402(4) Uani 1 1 d . U . . .
H45 H 0.396093 0.869246 0.501849 0.048 Uiso 1 1 calc R . . . .
C46 C 0.39491(5) 0.81788(5) 0.41592(17) 0.0313(4) Uani 1 1 d . U . . .
C47 C 0.48017(5) 0.77316(6) 0.25180(18) 0.0373(4) Uani 1 1 d . U . . .
H47A H 0.486283 0.750554 0.301347 0.056 Uiso 1 1 calc GR . . . .
H47B H 0.503873 0.786112 0.227944 0.056 Uiso 1 1 calc GR . . . .
H47C H 0.466247 0.765349 0.177541 0.056 Uiso 1 1 calc GR . . . .
C48 C 0.46638(8) 0.89688(7) 0.4840(3) 0.0748(9) Uani 1 1 d . U . . .
H48A H 0.446986 0.911032 0.530462 0.112 Uiso 1 1 calc GR . . . .
H48B H 0.475189 0.912420 0.414347 0.112 Uiso 1 1 calc GR . . . .
H48C H 0.488033 0.891029 0.538059 0.112 Uiso 1 1 calc GR . . . .
C49 C 0.35323(6) 0.81012(6) 0.4429(2) 0.0441(5) Uani 1 1 d . U . . .
H49A H 0.339459 0.806158 0.365261 0.066 Uiso 1 1 calc GR . . . .
H49B H 0.342204 0.831993 0.486745 0.066 Uiso 1 1 calc GR . . . .
H49C H 0.351012 0.787188 0.494303 0.066 Uiso 1 1 calc GR . . . .
C50 C 0.38599(5) 0.65016(5) 0.40136(15) 0.0260(3) Uani 1 1 d . U . . .
C51 C 0.40471(5) 0.61925(5) 0.34613(17) 0.0292(4) Uani 1 1 d . U . . .
C52 C 0.40159(5) 0.58328(5) 0.39977(18) 0.0337(4) Uani 1 1 d . U . . .
H52 H 0.413606 0.562104 0.361058 0.040 Uiso 1 1 calc R . . . .
C53 C 0.38144(5) 0.57754(5) 0.50807(19) 0.0357(4) Uani 1 1 d . U . . .
C54 C 0.36340(5) 0.60842(5) 0.56183(18) 0.0333(4) Uani 1 1 d . U . . .
H54 H 0.349583 0.604795 0.636358 0.040 Uiso 1 1 calc R . . . .
C55 C 0.36493(5) 0.64472(5) 0.50963(17) 0.0301(4) Uani 1 1 d . U . . .
C56 C 0.42888(6) 0.62462(6) 0.23277(19) 0.0422(5) Uani 1 1 d . U . . .
H56A H 0.412664 0.632685 0.163817 0.063 Uiso 1 1 calc GR . . . .
H56B H 0.441473 0.600461 0.211947 0.063 Uiso 1 1 calc GR . . . .
H56C H 0.448259 0.644224 0.248660 0.063 Uiso 1 1 calc GR . . . .
C57 C 0.38005(7) 0.53853(6) 0.5668(2) 0.0540(6) Uani 1 1 d . U . . .
H57A H 0.353510 0.529666 0.570205 0.081 Uiso 1 1 calc GR . . . .
H57B H 0.390452 0.539956 0.650599 0.081 Uiso 1 1 calc GR . . . .
H57C H 0.395277 0.520603 0.517754 0.081 Uiso 1 1 calc GR . . . .
C58 C 0.34338(6) 0.67701(6) 0.5701(2) 0.0440(5) Uani 1 1 d . U . . .
H58A H 0.359560 0.699843 0.572512 0.066 Uiso 1 1 calc GR . . . .
H58B H 0.336403 0.669663 0.654418 0.066 Uiso 1 1 calc GR . . . .
H58C H 0.320165 0.682487 0.522769 0.066 Uiso 1 1 calc GR . . . .
C59 C 0.43307(6) 0.76380(7) 0.80530(18) 0.0448(5) Uani 1 1 d . U . . .
C60 C 0.46555(14) 0.78894(19) 0.8539(6) 0.084(2) Uani 0.636(7) 1 d . U P A 1
H60A H 0.458591 0.799111 0.935106 0.126 Uiso 0.636(7) 1 calc GR . P A 1
H60B H 0.469940 0.810140 0.796599 0.126 Uiso 0.636(7) 1 calc GR . P A 1
H60C H 0.488902 0.773660 0.861193 0.126 Uiso 0.636(7) 1 calc GR . P A 1
C61 C 0.39789(16) 0.7859(2) 0.7884(5) 0.089(2) Uani 0.636(7) 1 d . U P A 1
H61A H 0.391603 0.799219 0.865326 0.133 Uiso 0.636(7) 1 calc GR . P A 1
H61B H 0.376944 0.768650 0.766267 0.133 Uiso 0.636(7) 1 calc GR . P A 1
H61C H 0.401613 0.804664 0.722353 0.133 Uiso 0.636(7) 1 calc GR . P A 1
C62 C 0.4273(2) 0.73200(17) 0.9077(4) 0.093(2) Uani 0.636(7) 1 d . U P A 1
H62A H 0.451370 0.718117 0.919736 0.139 Uiso 0.636(7) 1 calc GR . P A 1
H62B H 0.407413 0.714126 0.881202 0.139 Uiso 0.636(7) 1 calc GR . P A 1
H62C H 0.419711 0.744091 0.985402 0.139 Uiso 0.636(7) 1 calc GR . P A 1
C63 C 0.53443(7) 0.78316(6) 0.59299(19) 0.0429(5) Uani 1 1 d . U . . .
H63A H 0.538538 0.773640 0.677968 0.052 Uiso 1 1 calc R . . . .
H63B H 0.510409 0.798075 0.591218 0.052 Uiso 1 1 calc R . . . .
C64 C 0.56781(8) 0.80785(7) 0.5527(2) 0.0608(7) Uani 1 1 d . U . . .
H64A H 0.559898 0.834879 0.544220 0.073 Uiso 1 1 calc R . . . .
H64B H 0.589013 0.806283 0.612910 0.073 Uiso 1 1 calc R . . . .
C65 C 0.57974(8) 0.79150(7) 0.4290(2) 0.0576(6) Uani 1 1 d . U . . .
H65A H 0.566611 0.804687 0.360213 0.069 Uiso 1 1 calc R . . . .
H65B H 0.607711 0.793456 0.417023 0.069 Uiso 1 1 calc R . . . .
C66 C 0.56729(6) 0.75059(6) 0.43855(19) 0.0409(4) Uani 1 1 d . U . . .
H66A H 0.563016 0.739541 0.355629 0.049 Uiso 1 1 calc R . . . .
H66B H 0.586790 0.735140 0.482004 0.049 Uiso 1 1 calc R . . . .
C67 C 0.45102(6) 0.63337(7) 0.6669(2) 0.0490(5) Uani 1 1 d . U . . .
H67A H 0.445686 0.620964 0.586614 0.059 Uiso 0.665(12) 1 calc R . P B 1
H67B H 0.434565 0.656255 0.674459 0.059 Uiso 0.665(12) 1 calc R . P B 1
H67C H 0.436484 0.653379 0.622554 0.059 Uiso 0.335(12) 1 calc R . P B 2
H67D H 0.448367 0.609078 0.620859 0.059 Uiso 0.335(12) 1 calc R . P B 2
C70 C 0.50377(7) 0.63681(8) 0.7985(2) 0.0566(6) Uani 1 1 d . U . . .
H70A H 0.514339 0.660455 0.835175 0.068 Uiso 0.665(12) 1 calc R . P B 1
H70B H 0.523944 0.616988 0.798348 0.068 Uiso 0.665(12) 1 calc R . P B 1
H70C H 0.506637 0.661106 0.844301 0.068 Uiso 0.335(12) 1 calc R . P B 2
H70D H 0.528747 0.623547 0.797096 0.068 Uiso 0.335(12) 1 calc R . P B 2
C60A C 0.3901(3) 0.7536(4) 0.8326(9) 0.101(4) Uani 0.364(7) 1 d . U P A 2
H60D H 0.387777 0.726013 0.846530 0.151 Uiso 0.364(7) 1 calc GR . P A 2
H60E H 0.374296 0.760986 0.761982 0.151 Uiso 0.364(7) 1 calc GR . P A 2
H60F H 0.381575 0.767362 0.906270 0.151 Uiso 0.364(7) 1 calc GR . P A 2
C61A C 0.4298(4) 0.8072(2) 0.7587(8) 0.103(4) Uani 0.364(7) 1 d . U P A 2
H61D H 0.417112 0.822656 0.822120 0.155 Uiso 0.364(7) 1 calc GR . P A 2
H61E H 0.414785 0.808096 0.682375 0.155 Uiso 0.364(7) 1 calc GR . P A 2
H61F H 0.455391 0.817436 0.743164 0.155 Uiso 0.364(7) 1 calc GR . P A 2
C62A C 0.4560(3) 0.7614(4) 0.9085(8) 0.092(4) Uani 0.364(7) 1 d . U P A 2
H62D H 0.444393 0.775962 0.975990 0.137 Uiso 0.364(7) 1 calc GR . P A 2
H62E H 0.481263 0.771816 0.889714 0.137 Uiso 0.364(7) 1 calc GR . P A 2
H62F H 0.458476 0.734532 0.933182 0.137 Uiso 0.364(7) 1 calc GR . P A 2
C68A C 0.4367(3) 0.6291(5) 0.7870(9) 0.072(3) Uani 0.335(12) 1 d . U P B 2
H68A H 0.415346 0.610497 0.790083 0.086 Uiso 0.335(12) 1 calc R . P B 2
H68B H 0.428196 0.653755 0.822228 0.086 Uiso 0.335(12) 1 calc R . P B 2
C69A C 0.4748(8) 0.6128(7) 0.856(2) 0.066(4) Uani 0.335(12) 1 d . U P B 2
H69A H 0.473639 0.616773 0.946221 0.079 Uiso 0.335(12) 1 calc R . P B 2
H69B H 0.479031 0.585418 0.838051 0.079 Uiso 0.335(12) 1 calc R . P B 2
C69 C 0.4688(4) 0.6231(4) 0.8722(12) 0.077(3) Uani 0.665(12) 1 d . U P B 1
H69C H 0.475849 0.603283 0.933229 0.093 Uiso 0.665(12) 1 calc R . P B 1
H69D H 0.455996 0.644552 0.915044 0.093 Uiso 0.665(12) 1 calc R . P B 1
C68 C 0.44341(13) 0.60654(19) 0.7692(5) 0.0532(13) Uani 0.665(12) 1 d . U P B 1
H68C H 0.451121 0.580164 0.747558 0.064 Uiso 0.665(12) 1 calc R . P B 1
H68D H 0.416102 0.606706 0.792972 0.064 Uiso 0.665(12) 1 calc R . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.0227(11) . ?
Co1 O2 2.0382(12) . ?
Co1 O3 2.0502(12) . ?
Co1 O4 2.0143(12) . ?
Co1 O5 2.2500(12) . ?
Co1 O6 2.1952(13) . ?
O1 C1 1.2664(19) . ?
O2 C3 1.263(2) . ?
O3 C32 1.2691(19) . ?
O4 C34 1.264(2) . ?
O5 C63 1.443(2) . ?
O5 C66 1.433(2) . ?
O6 C67 1.435(2) . ?
O6 C70 1.440(2) . ?
C1 C2 1.392(2) . ?
C1 C4 1.508(2) . ?
C2 C3 1.399(2) . ?
C3 C28 1.538(2) . ?
C4 C5 1.404(2) . ?
C4 C9 1.403(2) . ?
C5 C6 1.389(3) . ?
C5 C10 1.500(2) . ?
C6 C7 1.377(3) . ?
C7 C8 1.378(3) . ?
C8 C9 1.387(2) . ?
C9 C19 1.500(2) . ?
C10 C11 1.398(3) . ?
C10 C15 1.399(3) . ?
C11 C12 1.385(3) . ?
C11 C16 1.499(3) . ?
C12 C13 1.378(3) . ?
C13 C14 1.380(3) . ?
C13 C17 1.517(3) . ?
C14 C15 1.393(3) . ?
C15 C18 1.506(3) . ?
C19 C20 1.394(3) . ?
C19 C24 1.399(2) . ?
C20 C21 1.393(3) . ?
C20 C25 1.506(3) . ?
C21 C22 1.383(3) . ?
C22 C23 1.381(3) . ?
C22 C26 1.512(3) . ?
C23 C24 1.394(2) . ?
C24 C27 1.500(3) . ?
C28 C29 1.520(3) . ?
C28 C30 1.533(3) . ?
C28 C31 1.521(3) . ?
C32 C33 1.394(2) . ?
C32 C35 1.517(2) . ?
C33 C34 1.396(2) . ?
C34 C59 1.538(2) . ?
C35 C36 1.405(2) . ?
C35 C40 1.403(2) . ?
C36 C37 1.392(2) . ?
C36 C41 1.495(2) . ?
C37 C38 1.378(3) . ?
C38 C39 1.381(3) . ?
C39 C40 1.394(2) . ?
C40 C50 1.495(2) . ?
C41 C42 1.397(2) . ?
C41 C46 1.402(2) . ?
C42 C43 1.387(3) . ?
C42 C47 1.505(2) . ?
C43 C44 1.385(3) . ?
C44 C45 1.380(3) . ?
C44 C48 1.511(3) . ?
C45 C46 1.387(3) . ?
C46 C49 1.512(3) . ?
C50 C51 1.399(2) . ?
C50 C55 1.399(2) . ?
C51 C52 1.391(2) . ?
C51 C56 1.504(3) . ?
C52 C53 1.384(3) . ?
C53 C54 1.381(3) . ?
C53 C57 1.507(3) . ?
C54 C55 1.392(2) . ?
C55 C58 1.509(3) . ?
C59 C60 1.531(5) . ?
C59 C61 1.466(5) . ?
C59 C62 1.584(6) . ?
C59 C60A 1.573(9) . ?
C59 C61A 1.606(9) . ?
C59 C62A 1.379(8) . ?
C63 C64 1.517(3) . ?
C64 C65 1.516(3) . ?
C65 C66 1.500(3) . ?
C67 C68A 1.404(10) . ?
C67 C68 1.477(5) . ?
C70 C69A 1.46(3) . ?
C70 C69 1.540(13) . ?
C68A C69A 1.63(3) . ?
C69 C68 1.539(15) . ?

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 89.03(5) . . ?
O1 Co1 O3 89.34(5) . . ?
O1 Co1 O5 95.45(5) . . ?
O1 Co1 O6 89.73(5) . . ?
O2 Co1 O3 175.72(5) . . ?
O2 Co1 O5 83.47(5) . . ?
O2 Co1 O6 89.34(5) . . ?
O3 Co1 O5 92.74(5) . . ?
O3 Co1 O6 94.61(5) . . ?
O4 Co1 O1 176.32(5) . . ?
O4 Co1 O2 92.82(5) . . ?
O4 Co1 O3 89.04(5) . . ?
O4 Co1 O5 87.92(5) . . ?
O4 Co1 O6 87.11(5) . . ?
O6 Co1 O5 171.05(5) . . ?
C1 O1 Co1 125.83(10) . . ?
C3 O2 Co1 128.07(11) . . ?
C32 O3 Co1 125.22(10) . . ?
C34 O4 Co1 128.15(11) . . ?
C63 O5 Co1 117.68(11) . . ?
C66 O5 Co1 117.40(11) . . ?
C66 O5 C63 108.15(15) . . ?
C67 O6 Co1 118.27(11) . . ?
C67 O6 C70 108.69(15) . . ?
C70 O6 Co1 119.45(12) . . ?
O1 C1 C2 126.69(15) . . ?
O1 C1 C4 116.91(14) . . ?
C2 C1 C4 116.38(14) . . ?
C1 C2 C3 125.62(16) . . ?
O2 C3 C2 123.99(15) . . ?
O2 C3 C28 115.64(15) . . ?
C2 C3 C28 120.35(15) . . ?
C5 C4 C1 119.99(14) . . ?
C9 C4 C1 119.99(14) . . ?
C9 C4 C5 120.01(15) . . ?
C4 C5 C10 122.78(15) . . ?
C6 C5 C4 118.77(16) . . ?
C6 C5 C10 118.21(16) . . ?
C7 C6 C5 121.32(17) . . ?
C6 C7 C8 119.71(18) . . ?
C7 C8 C9 120.99(18) . . ?
C4 C9 C19 123.52(15) . . ?
C8 C9 C4 119.19(16) . . ?
C8 C9 C19 117.28(15) . . ?
C11 C10 C5 118.23(17) . . ?
C11 C10 C15 119.49(17) . . ?
C15 C10 C5 122.08(17) . . ?
C10 C11 C16 120.99(19) . . ?
C12 C11 C10 119.21(19) . . ?
C12 C11 C16 119.8(2) . . ?
C13 C12 C11 122.4(2) . . ?
C12 C13 C14 117.79(19) . . ?
C12 C13 C17 121.2(2) . . ?
C14 C13 C17 121.0(2) . . ?
C13 C14 C15 122.0(2) . . ?
C10 C15 C18 121.77(18) . . ?
C14 C15 C10 119.05(18) . . ?
C14 C15 C18 119.17(18) . . ?
C20 C19 C9 120.13(16) . . ?
C20 C19 C24 120.27(16) . . ?
C24 C19 C9 119.30(16) . . ?
C19 C20 C25 121.11(18) . . ?
C21 C20 C19 119.04(18) . . ?
C21 C20 C25 119.84(19) . . ?
C22 C21 C20 121.70(19) . . ?
C21 C22 C26 121.2(2) . . ?
C23 C22 C21 118.34(17) . . ?
C23 C22 C26 120.5(2) . . ?
C22 C23 C24 121.96(18) . . ?
C19 C24 C27 121.56(16) . . ?
C23 C24 C19 118.67(17) . . ?
C23 C24 C27 119.76(17) . . ?
C29 C28 C3 107.42(16) . . ?
C29 C28 C30 108.5(2) . . ?
C29 C28 C31 109.0(2) . . ?
C30 C28 C3 113.50(16) . . ?
C31 C28 C3 108.77(16) . . ?
C31 C28 C30 109.5(2) . . ?
O3 C32 C33 126.21(15) . . ?
O3 C32 C35 115.99(13) . . ?
C33 C32 C35 117.81(14) . . ?
C32 C33 C34 125.86(15) . . ?
O4 C34 C33 124.50(15) . . ?
O4 C34 C59 115.42(15) . . ?
C33 C34 C59 120.07(15) . . ?
C36 C35 C32 119.80(14) . . ?
C40 C35 C32 121.04(14) . . ?
C40 C35 C36 119.15(15) . . ?
C35 C36 C41 122.32(14) . . ?
C37 C36 C35 119.63(15) . . ?
C37 C36 C41 118.03(15) . . ?
C38 C37 C36 121.17(16) . . ?
C37 C38 C39 119.19(17) . . ?
C38 C39 C40 121.30(17) . . ?
C35 C40 C50 124.35(15) . . ?
C39 C40 C35 119.40(15) . . ?
C39 C40 C50 116.20(15) . . ?
C42 C41 C36 121.19(15) . . ?
C42 C41 C46 119.93(15) . . ?
C46 C41 C36 118.87(15) . . ?
C41 C42 C47 121.05(16) . . ?
C43 C42 C41 118.80(16) . . ?
C43 C42 C47 120.14(17) . . ?
C44 C43 C42 122.19(18) . . ?
C43 C44 C48 121.5(2) . . ?
C45 C44 C43 117.99(18) . . ?
C45 C44 C48 120.5(2) . . ?
C44 C45 C46 122.01(18) . . ?
C41 C46 C49 121.59(16) . . ?
C45 C46 C41 119.01(17) . . ?
C45 C46 C49 119.39(17) . . ?
C51 C50 C40 119.15(15) . . ?
C55 C50 C40 120.44(15) . . ?
C55 C50 C51 120.04(15) . . ?
C50 C51 C56 121.09(16) . . ?
C52 C51 C50 118.96(17) . . ?
C52 C51 C56 119.93(17) . . ?
C53 C52 C51 121.73(17) . . ?
C52 C53 C57 120.41(19) . . ?
C54 C53 C52 118.51(16) . . ?
C54 C53 C57 121.07(19) . . ?
C53 C54 C55 121.69(18) . . ?
C50 C55 C58 121.76(16) . . ?
C54 C55 C50 119.04(17) . . ?
C54 C55 C58 119.19(17) . . ?
C34 C59 C62 104.1(2) . . ?
C34 C59 C60A 110.2(4) . . ?
C34 C59 C61A 104.7(3) . . ?
C60 C59 C34 108.9(2) . . ?
C60 C59 C62 104.9(4) . . ?
C61 C59 C34 116.2(2) . . ?
C61 C59 C60 111.3(4) . . ?
C61 C59 C62 110.6(4) . . ?
C60A C59 C61A 101.9(8) . . ?
C62A C59 C34 115.2(4) . . ?
C62A C59 C60A 112.9(7) . . ?
C62A C59 C61A 110.8(7) . . ?
O5 C63 C64 106.81(17) . . ?
C65 C64 C63 104.58(18) . . ?
C66 C65 C64 102.66(18) . . ?
O5 C66 C65 105.03(17) . . ?
O6 C67 C68 107.0(2) . . ?
C68A C67 O6 108.5(4) . . ?
O6 C70 C69A 105.9(11) . . ?
O6 C70 C69 106.4(5) . . ?
C67 C68A C69A 99.7(12) . . ?
C70 C69A C68A 100.0(16) . . ?
C68 C69 C70 101.5(8) . . ?
C67 C68 C69 101.6(6) . . ?

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 C1 C2 -10.6(2) . . . . ?
Co1 O1 C1 C4 170.92(10) . . . . ?
Co1 O2 C3 C2 -3.7(2) . . . . ?
Co1 O2 C3 C28 177.77(11) . . . . ?
Co1 O3 C32 C33 -9.4(2) . . . . ?
Co1 O3 C32 C35 170.43(10) . . . . ?
Co1 O4 C34 C33 3.5(3) . . . . ?
Co1 O4 C34 C59 -177.47(13) . . . . ?
Co1 O5 C63 C64 150.04(15) . . . . ?
Co1 O5 C66 C65 -167.82(14) . . . . ?
Co1 O6 C67 C68A -125.8(9) . . . . ?
Co1 O6 C67 C68 -161.5(3) . . . . ?
Co1 O6 C70 C69A 154.2(11) . . . . ?
Co1 O6 C70 C69 136.5(5) . . . . ?
O1 C1 C2 C3 3.5(3) . . . . ?
O1 C1 C4 C5 -106.71(18) . . . . ?
O1 C1 C4 C9 73.7(2) . . . . ?
O2 C3 C28 C29 74.7(2) . . . . ?
O2 C3 C28 C30 -165.33(19) . . . . ?
O2 C3 C28 C31 -43.1(2) . . . . ?
O3 C32 C33 C34 0.8(3) . . . . ?
O3 C32 C35 C36 -113.51(17) . . . . ?
O3 C32 C35 C40 65.7(2) . . . . ?
O4 C34 C59 C60 46.6(4) . . . . ?
O4 C34 C59 C61 173.3(4) . . . . ?
O4 C34 C59 C62 -64.8(3) . . . . ?
O4 C34 C59 C60A -133.7(7) . . . . ?
O4 C34 C59 C61A 117.5(6) . . . . ?
O4 C34 C59 C62A -4.5(8) . . . . ?
O5 C63 C64 C65 8.8(3) . . . . ?
O6 C67 C68A C69A -33.4(15) . . . . ?
O6 C67 C68 C69 36.3(7) . . . . ?
O6 C70 C69A C68A -32.7(15) . . . . ?
O6 C70 C69 C68 25.1(9) . . . . ?
C1 C2 C3 O2 4.4(3) . . . . ?
C1 C2 C3 C28 -177.18(16) . . . . ?
C1 C4 C5 C6 -178.71(18) . . . . ?
C1 C4 C5 C10 7.0(3) . . . . ?
C1 C4 C9 C8 178.41(18) . . . . ?
C1 C4 C9 C19 -2.2(3) . . . . ?
C2 C1 C4 C5 74.6(2) . . . . ?
C2 C1 C4 C9 -104.94(19) . . . . ?
C2 C3 C28 C29 -103.8(2) . . . . ?
C2 C3 C28 C30 16.1(3) . . . . ?
C2 C3 C28 C31 138.3(2) . . . . ?
C4 C1 C2 C3 -178.03(16) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C4 C5 C10 C11 83.2(2) . . . . ?
C4 C5 C10 C15 -102.0(2) . . . . ?
C4 C9 C19 C20 94.7(2) . . . . ?
C4 C9 C19 C24 -91.5(2) . . . . ?
C5 C4 C9 C8 -1.2(3) . . . . ?
C5 C4 C9 C19 178.19(17) . . . . ?
C5 C6 C7 C8 -1.0(4) . . . . ?
C5 C10 C11 C12 174.55(19) . . . . ?
C5 C10 C11 C16 -5.2(3) . . . . ?
C5 C10 C15 C14 -176.29(19) . . . . ?
C5 C10 C15 C18 2.7(3) . . . . ?
C6 C5 C10 C11 -91.1(2) . . . . ?
C6 C5 C10 C15 83.8(3) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C7 C8 C9 C4 0.4(3) . . . . ?
C7 C8 C9 C19 -179.0(2) . . . . ?
C8 C9 C19 C20 -85.9(2) . . . . ?
C8 C9 C19 C24 87.9(2) . . . . ?
C9 C4 C5 C6 0.9(3) . . . . ?
C9 C4 C5 C10 -173.40(17) . . . . ?
C9 C19 C20 C21 173.55(17) . . . . ?
C9 C19 C20 C25 -5.8(3) . . . . ?
C9 C19 C24 C23 -172.90(15) . . . . ?
C9 C19 C24 C27 7.5(2) . . . . ?
C10 C5 C6 C7 174.7(2) . . . . ?
C10 C11 C12 C13 1.6(4) . . . . ?
C11 C10 C15 C14 -1.5(3) . . . . ?
C11 C10 C15 C18 177.4(2) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C11 C12 C13 C17 178.5(3) . . . . ?
C12 C13 C14 C15 -1.2(4) . . . . ?
C13 C14 C15 C10 2.4(3) . . . . ?
C13 C14 C15 C18 -176.6(2) . . . . ?
C15 C10 C11 C12 -0.4(3) . . . . ?
C15 C10 C11 C16 179.9(2) . . . . ?
C16 C11 C12 C13 -178.6(2) . . . . ?
C17 C13 C14 C15 179.5(3) . . . . ?
C19 C20 C21 C22 -0.8(3) . . . . ?
C20 C19 C24 C23 0.9(2) . . . . ?
C20 C19 C24 C27 -178.78(17) . . . . ?
C20 C21 C22 C23 1.0(3) . . . . ?
C20 C21 C22 C26 -179.3(2) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C22 C23 C24 C19 -0.6(3) . . . . ?
C22 C23 C24 C27 179.01(18) . . . . ?
C24 C19 C20 C21 -0.2(3) . . . . ?
C24 C19 C20 C25 -179.54(18) . . . . ?
C25 C20 C21 C22 178.6(2) . . . . ?
C26 C22 C23 C24 -179.95(19) . . . . ?
C32 C33 C34 O4 2.6(3) . . . . ?
C32 C33 C34 C59 -176.38(18) . . . . ?
C32 C35 C36 C37 174.70(15) . . . . ?
C32 C35 C36 C41 -6.9(2) . . . . ?
C32 C35 C40 C39 -176.97(16) . . . . ?
C32 C35 C40 C50 5.7(3) . . . . ?
C33 C32 C35 C36 66.3(2) . . . . ?
C33 C32 C35 C40 -114.49(18) . . . . ?
C33 C34 C59 C60 -134.3(4) . . . . ?
C33 C34 C59 C61 -7.7(5) . . . . ?
C33 C34 C59 C62 114.2(3) . . . . ?
C33 C34 C59 C60A 45.4(7) . . . . ?
C33 C34 C59 C61A -63.5(6) . . . . ?
C33 C34 C59 C62A 174.5(8) . . . . ?
C35 C32 C33 C34 -178.98(16) . . . . ?
C35 C36 C37 C38 3.4(3) . . . . ?
C35 C36 C41 C42 80.0(2) . . . . ?
C35 C36 C41 C46 -101.23(19) . . . . ?
C35 C40 C50 C51 -109.34(19) . . . . ?
C35 C40 C50 C55 77.7(2) . . . . ?
C36 C35 C40 C39 2.2(2) . . . . ?
C36 C35 C40 C50 -175.10(16) . . . . ?
C36 C37 C38 C39 0.0(3) . . . . ?
C36 C41 C42 C43 -178.96(16) . . . . ?
C36 C41 C42 C47 2.2(2) . . . . ?
C36 C41 C46 C45 178.54(16) . . . . ?
C36 C41 C46 C49 -0.1(3) . . . . ?
C37 C36 C41 C42 -101.6(2) . . . . ?
C37 C36 C41 C46 77.1(2) . . . . ?
C37 C38 C39 C40 -2.4(3) . . . . ?
C38 C39 C40 C35 1.2(3) . . . . ?
C38 C39 C40 C50 178.77(19) . . . . ?
C39 C40 C50 C51 73.3(2) . . . . ?
C39 C40 C50 C55 -99.7(2) . . . . ?
C40 C35 C36 C37 -4.5(2) . . . . ?
C40 C35 C36 C41 173.85(15) . . . . ?
C40 C50 C51 C52 -172.27(15) . . . . ?
C40 C50 C51 C56 9.6(2) . . . . ?
C40 C50 C55 C54 173.80(15) . . . . ?
C40 C50 C55 C58 -5.3(3) . . . . ?
C41 C36 C37 C38 -175.00(18) . . . . ?
C41 C42 C43 C44 -0.2(3) . . . . ?
C42 C41 C46 C45 -2.7(3) . . . . ?
C42 C41 C46 C49 178.62(17) . . . . ?
C42 C43 C44 C45 -1.6(3) . . . . ?
C42 C43 C44 C48 178.9(2) . . . . ?
C43 C44 C45 C46 1.1(3) . . . . ?
C44 C45 C46 C41 1.0(3) . . . . ?
C44 C45 C46 C49 179.7(2) . . . . ?
C46 C41 C42 C43 2.3(3) . . . . ?
C46 C41 C42 C47 -176.55(16) . . . . ?
C47 C42 C43 C44 178.72(19) . . . . ?
C48 C44 C45 C46 -179.3(2) . . . . ?
C50 C51 C52 C53 -1.9(3) . . . . ?
C51 C50 C55 C54 0.9(2) . . . . ?
C51 C50 C55 C58 -178.18(17) . . . . ?
C51 C52 C53 C54 1.4(3) . . . . ?
C51 C52 C53 C57 -177.31(18) . . . . ?
C52 C53 C54 C55 0.3(3) . . . . ?
C53 C54 C55 C50 -1.4(3) . . . . ?
C53 C54 C55 C58 177.68(18) . . . . ?
C55 C50 C51 C52 0.7(2) . . . . ?
C55 C50 C51 C56 -177.40(16) . . . . ?
C56 C51 C52 C53 176.22(17) . . . . ?
C57 C53 C54 C55 179.01(18) . . . . ?
C63 O5 C66 C65 -31.7(2) . . . . ?
C63 C64 C65 C66 -26.9(3) . . . . ?
C64 C65 C66 O5 36.0(3) . . . . ?
C66 O5 C63 C64 14.1(2) . . . . ?
C67 O6 C70 C69A 14.3(11) . . . . ?
C67 O6 C70 C69 -3.5(6) . . . . ?
C67 C68A C69A C70 40.6(17) . . . . ?
C70 O6 C67 C68A 14.7(9) . . . . ?
C70 O6 C67 C68 -21.1(4) . . . . ?
C70 C69 C68 C67 -36.5(9) . . . . ?

_smtbx_masks_special_details     ?
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 0.030 0.076 0.951 27.0 0.0 ?
2 -0.030 0.924 0.049 27.0 0.0 ?
3 0.076 0.470 0.549 27.0 0.0 ?
4 0.250 0.250 -0.192 383.6 54.6 ?
5 0.250 0.750 -0.218 299.3 84.4 ?
6 0.424 0.030 0.549 27.0 0.0 ?
7 0.470 0.424 -0.049 27.0 0.0 ?
8 0.530 0.576 0.049 27.0 0.0 ?
9 0.576 0.970 0.451 27.0 0.0 ?
10 0.750 0.750 -0.227 383.6 54.6 ?
11 0.750 0.250 -0.611 299.3 84.4 ?
12 0.924 0.530 0.451 27.0 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Znaracac2
_database_code_depnum_ccdc_archive 'CCDC 1868591'
loop_
_audit_author_name
_audit_author_address
'Michael P. Marshak'
;University of Colorado Boulder
United States of America
;
_audit_update_record             
;
2018-09-18 deposited with the CCDC.	2019-06-24 downloaded from the CCDC.
;
_audit_creation_date             2018-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            Zn(Aracac)2
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H70 O4 Zn'
_chemical_formula_sum            'C62 H70 O4 Zn'
_chemical_formula_weight         944.55
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0940(15)
_cell_length_b                   14.0590(17)
_cell_length_c                   18.544(3)
_cell_angle_alpha                91.169(7)
_cell_angle_beta                 108.967(5)
_cell_angle_gamma                114.344(5)
_cell_volume                     2672.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    121(2)
_cell_measurement_theta_max      30.378
_cell_measurement_theta_min      2.898
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0585 before and 0.0526 after correction. The Ratio of minimum to maximum transmission is 0.9282. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.525
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.163
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            86937
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         2.478
_diffrn_ambient_temperature      121.58
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11079
_reflns_number_total             13722
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         13722
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.031
_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)+(0.0360P)²+1.6720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0941
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C21(H21), C42(H42), C61(H61), C6(H6), C2(H2), C48(H48), C63(H63),
 C8(H8), C54(H54), C52(H52), C46(H46), C47(H47), C7(H7), C14(H14), C12(H12)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C69(H69A,H69B,H69C), C31(H31A,H31B,H31C), C65(H65A,H65B,
 H65C), C71(H71A,H71B,H71C), C67(H67A,H67B,H67C), C25(H25A,H25B,H25C), C58(H58A,
 H58B,H58C), C26(H26A,H26B,H26C), C70(H70A,H70B,H70C), C29(H29A,H29B,H29C),
 C56(H56A,H56B,H56C), C30(H30A,H30B,H30C), C18(H18A,H18B,H18C), C16(H16A,H16B,
 H16C), C66(H66A,H66B,H66C), C17(H17A,H17B,H17C), C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Zn1 Zn 0.57176(2) 0.52197(2) 0.70993(2) 0.01768(6) Uani 1 1 d . . . . .
O1 O 0.73885(10) 0.64380(8) 0.74218(6) 0.0194(2) Uani 1 1 d . . . . .
O3 O 0.48221(11) 0.43425(8) 0.60855(6) 0.0225(2) Uani 1 1 d . . . . .
O4 O 0.55449(10) 0.40687(8) 0.76747(6) 0.0197(2) Uani 1 1 d . . . . .
O2 O 0.47565(10) 0.59526(8) 0.72977(6) 0.0203(2) Uani 1 1 d . . . . .
C41 C 0.42557(14) 0.33312(12) 0.59661(9) 0.0181(3) Uani 1 1 d . . . . .
C43 C 0.49149(14) 0.30960(12) 0.73423(9) 0.0173(3) Uani 1 1 d . . . . .
C23 C 0.70725(16) 0.69244(13) 0.99743(9) 0.0229(3) Uani 1 1 d . . . . .
H23 H 0.7080 0.6295 1.0148 0.027 Uiso 1 1 calc R . . . .
C1 C 0.75674(14) 0.73766(12) 0.76389(8) 0.0167(3) Uani 1 1 d . . . . .
C19 C 0.59214(15) 0.77868(12) 0.91629(9) 0.0205(3) Uani 1 1 d . . . . .
C24 C 0.59336(15) 0.68635(12) 0.94223(9) 0.0207(3) Uani 1 1 d . . . . .
C5 C 0.47384(15) 0.77331(12) 0.85272(10) 0.0222(3) Uani 1 1 d . . . . .
C9 C 0.33396(15) 0.73022(13) 0.71610(10) 0.0233(3) Uani 1 1 d . . . . .
C68 C 0.33444(15) 0.28087(13) 0.51283(9) 0.0220(3) Uani 1 1 d . . . . .
C27 C 0.47354(16) 0.58091(13) 0.91268(10) 0.0268(4) Uani 1 1 d . . . . .
H27A H 0.4980 0.5238 0.9276 0.040 Uiso 1 1 calc GR . . . .
H27B H 0.4344 0.5702 0.8561 0.040 Uiso 1 1 calc GR . . . .
H27C H 0.4103 0.5803 0.9352 0.040 Uiso 1 1 calc GR . . . .
C49 C 0.59098(16) 0.23731(12) 0.84631(9) 0.0212(3) Uani 1 1 d . . . . .
C55 C 0.79558(15) 0.40883(13) 0.89549(9) 0.0220(3) Uani 1 1 d . . . . .
C22 C 0.82004(16) 0.78771(13) 1.02804(10) 0.0244(3) Uani 1 1 d . . . . .
C4 C 0.44528(14) 0.73571(12) 0.77512(9) 0.0198(3) Uani 1 1 d . . . . .
C3 C 0.53084(14) 0.69449(12) 0.75555(9) 0.0173(3) Uani 1 1 d . . . . .
C21 C 0.81507(16) 0.87887(13) 1.00332(10) 0.0251(3) Uani 1 1 d . . . . .
H21 H 0.8904 0.9450 1.0247 0.030 Uiso 1 1 calc R . . . .
C50 C 0.72329(15) 0.30941(13) 0.84699(9) 0.0201(3) Uani 1 1 d . . . . .
C42 C 0.43423(15) 0.27142(12) 0.65480(9) 0.0199(3) Uani 1 1 d . . . . .
H42 H 0.3977 0.1969 0.6385 0.024 Uiso 1 1 calc R . . . .
C59 C 0.22937(15) 0.15417(12) 0.72942(9) 0.0204(3) Uani 1 1 d . . . . .
C28 C 0.89902(15) 0.82171(13) 0.78946(9) 0.0216(3) Uani 1 1 d . . . . .
C45 C 0.35370(16) 0.16123(12) 0.78749(9) 0.0221(3) Uani 1 1 d . . . . .
C20 C 0.70348(16) 0.87653(13) 0.94838(10) 0.0228(3) Uani 1 1 d . . . . .
C44 C 0.47754(15) 0.23236(12) 0.78941(9) 0.0189(3) Uani 1 1 d . . . . .
C60 C 0.15242(15) 0.06810(12) 0.66712(9) 0.0211(3) Uani 1 1 d . . . . .
C62 C -0.00797(16) 0.13710(14) 0.62358(10) 0.0271(4) Uani 1 1 d . . . . .
C61 C 0.03509(16) 0.06124(13) 0.61556(10) 0.0245(3) Uani 1 1 d . . . . .
H61 H -0.0171 0.0030 0.5736 0.029 Uiso 1 1 calc R . . . .
C6 C 0.38805(17) 0.80324(14) 0.87070(11) 0.0295(4) Uani 1 1 d . . . . .
H6 H 0.4056 0.8279 0.9232 0.035 Uiso 1 1 calc R . . . .
C2 C 0.66045(14) 0.76492(12) 0.76844(9) 0.0190(3) Uani 1 1 d . . . . .
H2 H 0.6851 0.8383 0.7815 0.023 Uiso 1 1 calc R . . . .
C10 C 0.30481(15) 0.69504(14) 0.63246(10) 0.0246(3) Uani 1 1 d . . . . .
C69 C 0.38983(19) 0.34544(15) 0.45688(10) 0.0342(4) Uani 1 1 d . . . . .
H69A H 0.3984 0.4174 0.4664 0.051 Uiso 1 1 calc GR . . . .
H69B H 0.3309 0.3114 0.4034 0.051 Uiso 1 1 calc GR . . . .
H69C H 0.4757 0.3489 0.4649 0.051 Uiso 1 1 calc GR . . . .
C48 C 0.57836(17) 0.17146(14) 0.90119(10) 0.0288(4) Uani 1 1 d . . . . .
H48 H 0.6544 0.1739 0.9397 0.035 Uiso 1 1 calc R . . . .
C63 C 0.07025(16) 0.22143(13) 0.68516(10) 0.0253(3) Uani 1 1 d . . . . .
H63 H 0.0423 0.2740 0.6914 0.030 Uiso 1 1 calc R . . . .
C51 C 0.77370(17) 0.27774(14) 0.79820(10) 0.0260(4) Uani 1 1 d . . . . .
C31 C 0.95415(16) 0.80901(15) 0.72856(10) 0.0280(4) Uani 1 1 d . . . . .
H31A H 0.9443 0.7364 0.7209 0.042 Uiso 1 1 calc GR . . . .
H31B H 1.0468 0.8592 0.7462 0.042 Uiso 1 1 calc GR . . . .
H31C H 0.9067 0.8233 0.6795 0.042 Uiso 1 1 calc GR . . . .
C64 C 0.18829(15) 0.23162(13) 0.73816(9) 0.0222(3) Uani 1 1 d . . . . .
C65 C 0.19690(17) -0.01429(13) 0.65393(11) 0.0269(4) Uani 1 1 d . . . . .
H65A H 0.2702 0.0171 0.6363 0.040 Uiso 1 1 calc GR . . . .
H65B H 0.1248 -0.0742 0.6145 0.040 Uiso 1 1 calc GR . . . .
H65C H 0.2246 -0.0392 0.7025 0.040 Uiso 1 1 calc GR . . . .
C15 C 0.21714(16) 0.59069(14) 0.59565(10) 0.0265(4) Uani 1 1 d . . . . .
C71 C 0.31075(19) 0.16638(14) 0.49292(10) 0.0325(4) Uani 1 1 d . . . . .
H71A H 0.3946 0.1641 0.5046 0.049 Uiso 1 1 calc GR . . . .
H71B H 0.2582 0.1392 0.4377 0.049 Uiso 1 1 calc GR . . . .
H71C H 0.2643 0.1224 0.5237 0.049 Uiso 1 1 calc GR . . . .
C8 C 0.25136(16) 0.76196(14) 0.73648(11) 0.0296(4) Uani 1 1 d . . . . .
H8 H 0.1759 0.7591 0.6972 0.036 Uiso 1 1 calc R . . . .
C54 C 0.91581(16) 0.47633(15) 0.89238(10) 0.0285(4) Uani 1 1 d . . . . .
H54 H 0.9651 0.5439 0.9253 0.034 Uiso 1 1 calc R . . . .
C67 C 0.26963(18) 0.32660(14) 0.80278(11) 0.0311(4) Uani 1 1 d . . . . .
H67A H 0.3079 0.3044 0.8506 0.047 Uiso 1 1 calc GR . . . .
H67B H 0.2144 0.3577 0.8108 0.047 Uiso 1 1 calc GR . . . .
H67C H 0.3394 0.3794 0.7890 0.047 Uiso 1 1 calc GR . . . .
C52 C 0.89439(18) 0.34816(17) 0.79741(10) 0.0320(4) Uani 1 1 d . . . . .
H52 H 0.9290 0.3268 0.7644 0.038 Uiso 1 1 calc R . . . .
C46 C 0.34556(17) 0.09716(14) 0.84411(10) 0.0301(4) Uani 1 1 d . . . . .
H46 H 0.2624 0.0493 0.8438 0.036 Uiso 1 1 calc R . . . .
C47 C 0.45691(19) 0.10258(15) 0.90047(11) 0.0345(4) Uani 1 1 d . . . . .
H47 H 0.4500 0.0589 0.9388 0.041 Uiso 1 1 calc R . . . .
C25 C 0.70398(18) 0.97795(14) 0.92362(12) 0.0325(4) Uani 1 1 d . . . . .
H25A H 0.6864 0.9726 0.8679 0.049 Uiso 1 1 calc GR . . . .
H25B H 0.7895 1.0374 0.9520 0.049 Uiso 1 1 calc GR . . . .
H25C H 0.6365 0.9899 0.9348 0.049 Uiso 1 1 calc GR . . . .
C58 C 0.74253(18) 0.44498(16) 0.94779(11) 0.0341(4) Uani 1 1 d . . . . .
H58A H 0.6679 0.4563 0.9163 0.051 Uiso 1 1 calc GR . . . .
H58B H 0.8106 0.5115 0.9823 0.051 Uiso 1 1 calc GR . . . .
H58C H 0.7146 0.3907 0.9788 0.051 Uiso 1 1 calc GR . . . .
C11 C 0.36375(17) 0.76868(16) 0.59044(12) 0.0334(4) Uani 1 1 d . . . . .
C26 C 0.94292(17) 0.79076(16) 1.08615(11) 0.0347(4) Uani 1 1 d . . . . .
H26A H 0.9467 0.8073 1.1388 0.052 Uiso 1 1 calc GR . . . .
H26B H 1.0190 0.8455 1.0788 0.052 Uiso 1 1 calc GR . . . .
H26C H 0.9428 0.7215 1.0787 0.052 Uiso 1 1 calc GR . . . .
C7 C 0.27769(17) 0.79744(15) 0.81297(12) 0.0337(4) Uani 1 1 d . . . . .
H7 H 0.2198 0.8179 0.8259 0.040 Uiso 1 1 calc R . . . .
C14 C 0.19069(18) 0.56070(17) 0.51756(11) 0.0347(4) Uani 1 1 d . . . . .
H14 H 0.1302 0.4899 0.4925 0.042 Uiso 1 1 calc R . . . .
C70 C 0.20482(18) 0.28253(17) 0.50574(11) 0.0363(4) Uani 1 1 d . . . . .
H70A H 0.1704 0.2413 0.5420 0.054 Uiso 1 1 calc GR . . . .
H70B H 0.1418 0.2514 0.4527 0.054 Uiso 1 1 calc GR . . . .
H70C H 0.2197 0.3560 0.5180 0.054 Uiso 1 1 calc GR . . . .
C29 C 0.97348(17) 0.79978(17) 0.86645(10) 0.0356(4) Uani 1 1 d . . . . .
H29A H 0.9371 0.8070 0.9053 0.053 Uiso 1 1 calc GR . . . .
H29B H 1.0658 0.8508 0.8844 0.053 Uiso 1 1 calc GR . . . .
H29C H 0.9650 0.7276 0.8589 0.053 Uiso 1 1 calc GR . . . .
C53 C 0.96570(17) 0.44803(17) 0.84280(11) 0.0335(4) Uani 1 1 d . . . . .
C12 C 0.33449(19) 0.7342(2) 0.51254(12) 0.0431(5) Uani 1 1 d . . . . .
H12 H 0.3743 0.7838 0.4840 0.052 Uiso 1 1 calc R . . . .
C56 C 0.6995(2) 0.17006(16) 0.74651(12) 0.0418(5) Uani 1 1 d . . . . .
H56A H 0.6679 0.1155 0.7766 0.063 Uiso 1 1 calc GR . . . .
H56B H 0.7572 0.1561 0.7257 0.063 Uiso 1 1 calc GR . . . .
H56C H 0.6251 0.1687 0.7037 0.063 Uiso 1 1 calc GR . . . .
C30 C 0.91520(18) 0.93523(15) 0.80055(15) 0.0425(5) Uani 1 1 d . . . . .
H30A H 0.8627 0.9475 0.7523 0.064 Uiso 1 1 calc GR . . . .
H30B H 1.0072 0.9851 0.8142 0.064 Uiso 1 1 calc GR . . . .
H30C H 0.8860 0.9459 0.8422 0.064 Uiso 1 1 calc GR . . . .
C13 C 0.25018(19) 0.6313(2) 0.47529(11) 0.0427(5) Uani 1 1 d . . . . .
C18 C 0.15288(18) 0.50977(15) 0.63914(11) 0.0337(4) Uani 1 1 d . . . . .
H18A H 0.2196 0.4994 0.6805 0.051 Uiso 1 1 calc GR . . . .
H18B H 0.0923 0.4423 0.6034 0.051 Uiso 1 1 calc GR . . . .
H18C H 0.1048 0.5349 0.6618 0.051 Uiso 1 1 calc GR . . . .
C16 C 0.4577(2) 0.88233(17) 0.62792(15) 0.0484(6) Uani 1 1 d . . . . .
H16A H 0.4221 0.9098 0.6592 0.073 Uiso 1 1 calc GR . . . .
H16B H 0.4706 0.9252 0.5877 0.073 Uiso 1 1 calc GR . . . .
H16C H 0.5414 0.8859 0.6613 0.073 Uiso 1 1 calc GR . . . .
C66 C -0.13472(19) 0.12980(18) 0.56687(13) 0.0428(5) Uani 1 1 d . . . . .
H66A H -0.1586 0.0857 0.5176 0.064 Uiso 1 1 calc GR . . . .
H66B H -0.1242 0.2011 0.5582 0.064 Uiso 1 1 calc GR . . . .
H66C H -0.2036 0.0979 0.5880 0.064 Uiso 1 1 calc GR . . . .
C17 C 0.2235(2) 0.5950(3) 0.39152(13) 0.0669(8) Uani 1 1 d . . . . .
H17A H 0.2295 0.5279 0.3863 0.100 Uiso 1 1 calc GR . . . .
H17B H 0.2880 0.6489 0.3747 0.100 Uiso 1 1 calc GR . . . .
H17C H 0.1358 0.5846 0.3593 0.100 Uiso 1 1 calc GR . . . .
C57 C 1.0932(2) 0.5248(2) 0.83761(14) 0.0587(7) Uani 1 1 d . . . . .
H57A H 1.0766 0.5467 0.7869 0.088 Uiso 1 1 calc GR . . . .
H57B H 1.1507 0.4903 0.8441 0.088 Uiso 1 1 calc GR . . . .
H57C H 1.1351 0.5873 0.8785 0.088 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Zn1 O1 1.9220(11) . ?
Zn1 O3 1.9259(11) . ?
Zn1 O4 1.9331(11) . ?
Zn1 O2 1.9490(11) . ?
O1 C1 1.2792(18) . ?
O3 C41 1.2748(18) . ?
O4 C43 1.2774(18) . ?
O2 C3 1.2719(19) . ?
C41 C68 1.530(2) . ?
C41 C42 1.403(2) . ?
C43 C42 1.391(2) . ?
C43 C44 1.504(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(2) . ?
C23 C22 1.392(2) . ?
C1 C28 1.534(2) . ?
C1 C2 1.393(2) . ?
C19 C24 1.397(2) . ?
C19 C5 1.501(2) . ?
C19 C20 1.407(2) . ?
C24 C27 1.509(2) . ?
C5 C4 1.402(2) . ?
C5 C6 1.394(2) . ?
C9 C4 1.403(2) . ?
C9 C10 1.498(2) . ?
C9 C8 1.395(2) . ?
C68 C69 1.529(2) . ?
C68 C71 1.528(2) . ?
C68 C70 1.540(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C49 C50 1.496(2) . ?
C49 C44 1.406(2) . ?
C49 C48 1.392(2) . ?
C55 C50 1.399(2) . ?
C55 C54 1.392(2) . ?
C55 C58 1.505(2) . ?
C22 C21 1.388(2) . ?
C22 C26 1.509(2) . ?
C4 C3 1.506(2) . ?
C3 C2 1.401(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.389(2) . ?
C50 C51 1.398(2) . ?
C42 H42 0.9500 . ?
C59 C45 1.500(2) . ?
C59 C60 1.407(2) . ?
C59 C64 1.396(2) . ?
C28 C31 1.527(2) . ?
C28 C29 1.535(2) . ?
C28 C30 1.527(2) . ?
C45 C44 1.405(2) . ?
C45 C46 1.398(2) . ?
C20 C25 1.505(2) . ?
C60 C61 1.392(2) . ?
C60 C65 1.510(2) . ?
C62 C61 1.390(2) . ?
C62 C63 1.387(2) . ?
C62 C66 1.511(2) . ?
C61 H61 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.383(3) . ?
C2 H2 0.9500 . ?
C10 C15 1.396(3) . ?
C10 C11 1.404(2) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C47 1.382(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.392(2) . ?
C51 C52 1.391(3) . ?
C51 C56 1.509(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C64 C67 1.507(2) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C15 C14 1.393(3) . ?
C15 C18 1.505(2) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C7 1.382(3) . ?
C54 H54 0.9500 . ?
C54 C53 1.383(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C53 1.380(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(3) . ?
C47 H47 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C11 C12 1.394(3) . ?
C11 C16 1.507(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C7 H7 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.388(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C53 C57 1.510(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C13 C17 1.511(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?

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 Zn1 O3 124.70(5) . . ?
O1 Zn1 O4 117.89(5) . . ?
O1 Zn1 O2 96.78(5) . . ?
O3 Zn1 O4 96.17(5) . . ?
O3 Zn1 O2 111.35(5) . . ?
O4 Zn1 O2 110.20(5) . . ?
C1 O1 Zn1 123.30(10) . . ?
C41 O3 Zn1 123.97(10) . . ?
C43 O4 Zn1 122.31(10) . . ?
C3 O2 Zn1 121.70(10) . . ?
O3 C41 C68 114.74(13) . . ?
O3 C41 C42 124.56(14) . . ?
C42 C41 C68 120.49(13) . . ?
O4 C43 C42 126.59(14) . . ?
O4 C43 C44 113.99(13) . . ?
C42 C43 C44 119.39(13) . . ?
C24 C23 H23 118.9 . . ?
C24 C23 C22 122.12(15) . . ?
C22 C23 H23 118.9 . . ?
O1 C1 C28 114.07(13) . . ?
O1 C1 C2 125.23(14) . . ?
C2 C1 C28 120.64(14) . . ?
C24 C19 C5 120.23(14) . . ?
C24 C19 C20 119.87(15) . . ?
C20 C19 C5 119.88(14) . . ?
C23 C24 C19 119.05(14) . . ?
C23 C24 C27 119.43(15) . . ?
C19 C24 C27 121.51(14) . . ?
C4 C5 C19 121.25(14) . . ?
C6 C5 C19 119.91(15) . . ?
C6 C5 C4 118.81(15) . . ?
C4 C9 C10 121.79(14) . . ?
C8 C9 C4 118.46(16) . . ?
C8 C9 C10 119.72(15) . . ?
C41 C68 C70 105.02(13) . . ?
C69 C68 C41 110.04(13) . . ?
C69 C68 C70 110.11(15) . . ?
C71 C68 C41 113.17(14) . . ?
C71 C68 C69 109.03(15) . . ?
C71 C68 C70 109.40(15) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C44 C49 C50 121.02(14) . . ?
C48 C49 C50 120.11(14) . . ?
C48 C49 C44 118.85(15) . . ?
C50 C55 C58 120.97(15) . . ?
C54 C55 C50 118.92(16) . . ?
C54 C55 C58 120.05(16) . . ?
C23 C22 C26 120.64(16) . . ?
C21 C22 C23 117.74(15) . . ?
C21 C22 C26 121.62(15) . . ?
C5 C4 C9 120.90(15) . . ?
C5 C4 C3 119.40(14) . . ?
C9 C4 C3 119.59(14) . . ?
O2 C3 C4 114.46(13) . . ?
O2 C3 C2 126.36(14) . . ?
C2 C3 C4 119.17(13) . . ?
C22 C21 H21 119.0 . . ?
C22 C21 C20 122.08(15) . . ?
C20 C21 H21 119.0 . . ?
C55 C50 C49 120.11(14) . . ?
C51 C50 C49 119.78(15) . . ?
C51 C50 C55 120.11(15) . . ?
C41 C42 H42 117.1 . . ?
C43 C42 C41 125.81(14) . . ?
C43 C42 H42 117.1 . . ?
C60 C59 C45 120.02(14) . . ?
C64 C59 C45 120.04(14) . . ?
C64 C59 C60 119.92(15) . . ?
C1 C28 C29 106.63(13) . . ?
C31 C28 C1 108.95(13) . . ?
C31 C28 C29 109.61(14) . . ?
C30 C28 C1 113.33(13) . . ?
C30 C28 C31 108.67(15) . . ?
C30 C28 C29 109.60(16) . . ?
C44 C45 C59 122.90(14) . . ?
C46 C45 C59 118.30(14) . . ?
C46 C45 C44 118.74(15) . . ?
C19 C20 C25 121.22(15) . . ?
C21 C20 C19 119.07(15) . . ?
C21 C20 C25 119.71(15) . . ?
C49 C44 C43 118.69(13) . . ?
C45 C44 C43 120.70(14) . . ?
C45 C44 C49 120.49(14) . . ?
C59 C60 C65 121.25(15) . . ?
C61 C60 C59 118.97(15) . . ?
C61 C60 C65 119.74(15) . . ?
C61 C62 C66 121.69(16) . . ?
C63 C62 C61 117.81(15) . . ?
C63 C62 C66 120.49(16) . . ?
C60 C61 H61 119.0 . . ?
C62 C61 C60 121.97(15) . . ?
C62 C61 H61 119.0 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.68(17) . . ?
C7 C6 H6 119.7 . . ?
C1 C2 C3 126.26(14) . . ?
C1 C2 H2 116.9 . . ?
C3 C2 H2 116.9 . . ?
C15 C10 C9 120.54(15) . . ?
C15 C10 C11 119.94(17) . . ?
C11 C10 C9 119.50(17) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C49 C48 H48 119.5 . . ?
C47 C48 C49 120.99(16) . . ?
C47 C48 H48 119.5 . . ?
C62 C63 H63 118.9 . . ?
C62 C63 C64 122.25(16) . . ?
C64 C63 H63 118.9 . . ?
C50 C51 C56 121.38(17) . . ?
C52 C51 C50 118.63(16) . . ?
C52 C51 C56 119.98(17) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C59 C64 C67 121.57(15) . . ?
C63 C64 C59 119.06(15) . . ?
C63 C64 C67 119.36(15) . . ?
C60 C65 H65A 109.5 . . ?
C60 C65 H65B 109.5 . . ?
C60 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C10 C15 C18 121.23(16) . . ?
C14 C15 C10 119.22(17) . . ?
C14 C15 C18 119.54(17) . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 120.98(16) . . ?
C7 C8 H8 119.5 . . ?
C55 C54 H54 119.0 . . ?
C53 C54 C55 121.95(17) . . ?
C53 C54 H54 119.0 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C51 C52 H52 118.8 . . ?
C53 C52 C51 122.38(17) . . ?
C53 C52 H52 118.8 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.85(16) . . ?
C47 C46 H46 119.6 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 120.06(16) . . ?
C46 C47 H47 120.0 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C10 C11 C16 121.49(19) . . ?
C12 C11 C10 118.46(19) . . ?
C12 C11 C16 120.05(18) . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.15(16) . . ?
C8 C7 H7 119.9 . . ?
C15 C14 H14 119.0 . . ?
C13 C14 C15 121.9(2) . . ?
C13 C14 H14 119.0 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C54 C53 C57 120.9(2) . . ?
C52 C53 C54 117.94(17) . . ?
C52 C53 C57 121.1(2) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 C11 122.69(18) . . ?
C13 C12 H12 118.7 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C14 C13 C17 120.6(2) . . ?
C12 C13 C14 117.73(19) . . ?
C12 C13 C17 121.7(2) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C62 C66 H66A 109.5 . . ?
C62 C66 H66B 109.5 . . ?
C62 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_niaracac2thf2
_database_code_depnum_ccdc_archive 'CCDC 1868589'
loop_
_audit_author_name
_audit_author_address
'Michael P. Marshak'
;University of Colorado Boulder
United States of America
;
_audit_update_record             
;
2018-09-18 deposited with the CCDC.	2019-06-24 downloaded from the CCDC.
;
_audit_creation_date             2018-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H86 Ni O6'
_chemical_formula_sum            'C70 H86 Ni O6'
_chemical_formula_weight         1082.09
_chemical_melting_point          ?
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'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   34.764(4)
_cell_length_b                   34.764(4)
_cell_length_c                   10.7447(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12986(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9217
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.507
_cell_measurement_theta_min      2.838
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0439 before and 0.0420 after correction. The Ratio of minimum to maximum transmission is 0.9626. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4656
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.258
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            434646
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.559
_diffrn_reflns_theta_min         2.304
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16549
_reflns_number_total             19904
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         19904
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+7.2060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0952
_refine_special_details          ?
_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.a Secondary CH2 refined with riding coordinates:
 C84(H84A,H84B), C91(H91A,H91B), C92(H92A,H92B), C94(H94A,H94B), C93(H93A,
 H93B), C83(H83A,H83B), C81(H81A,H81B), C82(H82A,H82B)
2.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C46(H46), C47(H47), C2(H2), C48(H48), C61(H61), C54(H54), C63(H63),
 C52(H52), C23(H23), C14(H14), C12(H12), C6(H6), C21(H21), C8(H8), C7(H7)
2.c Idealised Me refined as rotating group:
 C67(H67A,H67B,H67C), C18(H18A,H18B,H18C), C58(H58A,H58B,H58C), C65(H65A,H65B,
 H65C), C56(H56A,H56B,H56C), C25(H25A,H25B,H25C), C57(H57A,H57B,H57C), C27(H27A,
 H27B,H27C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C70(H70A,H70B,H70C),
 C29(H29A,H29B,H29C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C66(H66A,H66B,
 H66C), C69(H69A,H69B,H69C), C26(H26A,H26B,H26C), C71(H71A,H71B,H71C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ni1 Ni 0.69613(2) 0.50974(2) 0.58183(2) 0.01101(4) Uani 1 1 d . . . . .
O4 O 0.69786(2) 0.46295(2) 0.46874(7) 0.01279(14) Uani 1 1 d . . . . .
O2 O 0.66397(2) 0.53618(2) 0.45269(7) 0.01352(14) Uani 1 1 d . . . . .
O1 O 0.69762(2) 0.55807(2) 0.68589(7) 0.01458(15) Uani 1 1 d . . . . .
O3 O 0.72492(2) 0.48134(2) 0.71399(7) 0.01460(15) Uani 1 1 d . . . . .
O5 O 0.64488(2) 0.49195(2) 0.67361(7) 0.01562(15) Uani 1 1 d . . . . .
O6 O 0.75056(2) 0.53054(2) 0.50930(7) 0.01562(15) Uani 1 1 d . . . . .
C43 C 0.71923(3) 0.43398(3) 0.48744(9) 0.01145(18) Uani 1 1 d . . . . .
C41 C 0.74154(3) 0.44911(3) 0.70260(10) 0.01381(19) Uani 1 1 d . . . . .
C59 C 0.79306(3) 0.41690(3) 0.36009(10) 0.01270(18) Uani 1 1 d . . . . .
C3 C 0.64903(3) 0.56914(3) 0.46584(10) 0.01260(18) Uani 1 1 d . . . . .
C49 C 0.68876(3) 0.38336(3) 0.34771(10) 0.01358(19) Uani 1 1 d . . . . .
C44 C 0.72134(3) 0.40465(3) 0.38310(10) 0.01166(18) Uani 1 1 d . . . . .
C50 C 0.65066(3) 0.38518(3) 0.41133(10) 0.01402(19) Uani 1 1 d . . . . .
C1 C 0.68120(3) 0.58970(3) 0.66198(10) 0.01401(19) Uani 1 1 d . . . . .
C64 C 0.80133(3) 0.45524(3) 0.33000(10) 0.01458(19) Uani 1 1 d . . . . .
C55 C 0.61990(3) 0.40328(3) 0.35001(11) 0.0158(2) Uani 1 1 d . . . . .
C42 C 0.74077(3) 0.42625(3) 0.59498(10) 0.01426(19) Uani 1 1 d . . . . .
H42 H 0.7561 0.4036 0.5950 0.017 Uiso 1 1 calc R . . . .
C51 C 0.64439(3) 0.36539(3) 0.52360(11) 0.0155(2) Uani 1 1 d . . . . .
C9 C 0.63394(3) 0.59345(3) 0.25009(10) 0.0159(2) Uani 1 1 d . . . . .
C45 C 0.75625(3) 0.39853(3) 0.31980(10) 0.01228(18) Uani 1 1 d . . . . .
C15 C 0.69005(3) 0.55936(3) 0.15455(10) 0.0156(2) Uani 1 1 d . . . . .
C5 C 0.58113(3) 0.58233(3) 0.39462(10) 0.0164(2) Uani 1 1 d . . . . .
C60 C 0.81986(3) 0.39473(3) 0.42667(10) 0.01559(19) Uani 1 1 d . . . . .
C4 C 0.62071(3) 0.58187(3) 0.36772(10) 0.01382(19) Uani 1 1 d . . . . .
C10 C 0.67538(3) 0.59247(3) 0.21243(10) 0.01483(19) Uani 1 1 d . . . . .
C46 C 0.75750(3) 0.37355(3) 0.21819(10) 0.0165(2) Uani 1 1 d . . . . .
H46 H 0.7808 0.3707 0.1730 0.020 Uiso 1 1 calc R . . . .
C67 C 0.77373(3) 0.47879(3) 0.25336(11) 0.0186(2) Uani 1 1 d . . . . .
H67A H 0.7660 0.4641 0.1796 0.028 Uiso 1 1 calc GR . . . .
H67B H 0.7863 0.5027 0.2273 0.028 Uiso 1 1 calc GR . . . .
H67C H 0.7509 0.4849 0.3033 0.028 Uiso 1 1 calc GR . . . .
C47 C 0.72529(3) 0.35289(3) 0.18219(11) 0.0192(2) Uani 1 1 d . . . . .
H47 H 0.7264 0.3359 0.1130 0.023 Uiso 1 1 calc R . . . .
C2 C 0.65659(3) 0.59589(3) 0.56025(10) 0.0160(2) Uani 1 1 d . . . . .
H2 H 0.6441 0.6201 0.5550 0.019 Uiso 1 1 calc R . . . .
C28 C 0.68892(4) 0.62242(3) 0.75522(11) 0.0181(2) Uani 1 1 d . . . . .
C48 C 0.69143(3) 0.35738(3) 0.24863(11) 0.0178(2) Uani 1 1 d . . . . .
H48 H 0.6696 0.3425 0.2264 0.021 Uiso 1 1 calc R . . . .
C61 C 0.85405(3) 0.41180(4) 0.46553(12) 0.0209(2) Uani 1 1 d . . . . .
H61 H 0.8721 0.3969 0.5114 0.025 Uiso 1 1 calc R . . . .
C19 C 0.56471(3) 0.56601(3) 0.51246(10) 0.0160(2) Uani 1 1 d . . . . .
C84 C 0.63542(4) 0.45143(3) 0.66824(12) 0.0205(2) Uani 1 1 d . . . . .
H84A H 0.6586 0.4355 0.6819 0.025 Uiso 1 1 calc R . . . .
H84B H 0.6242 0.4448 0.5864 0.025 Uiso 1 1 calc R . . . .
C11 C 0.69826(3) 0.62540(3) 0.22375(11) 0.0193(2) Uani 1 1 d . . . . .
C54 C 0.58313(3) 0.40039(3) 0.40089(12) 0.0189(2) Uani 1 1 d . . . . .
H54 H 0.5621 0.4116 0.3579 0.023 Uiso 1 1 calc R . . . .
C63 C 0.83599(3) 0.47108(3) 0.37029(12) 0.0199(2) Uani 1 1 d . . . . .
H63 H 0.8417 0.4971 0.3502 0.024 Uiso 1 1 calc R . . . .
C52 C 0.60732(3) 0.36434(3) 0.57334(11) 0.0179(2) Uani 1 1 d . . . . .
H52 H 0.6031 0.3516 0.6503 0.022 Uiso 1 1 calc R . . . .
C91 C 0.75003(3) 0.56565(3) 0.43770(11) 0.0184(2) Uani 1 1 d . . . . .
H91A H 0.7355 0.5860 0.4818 0.022 Uiso 1 1 calc R . . . .
H91B H 0.7382 0.5614 0.3551 0.022 Uiso 1 1 calc R . . . .
C68 C 0.76242(4) 0.43498(3) 0.82043(11) 0.0217(2) Uani 1 1 d . . . . .
C20 C 0.55731(3) 0.52637(4) 0.51619(12) 0.0209(2) Uani 1 1 d . . . . .
C92 C 0.79202(3) 0.57649(4) 0.42469(12) 0.0221(2) Uani 1 1 d . . . . .
H92A H 0.7951 0.6043 0.4073 0.027 Uiso 1 1 calc R . . . .
H92B H 0.8047 0.5615 0.3579 0.027 Uiso 1 1 calc R . . . .
C23 C 0.53674(4) 0.57218(4) 0.71703(12) 0.0250(3) Uani 1 1 d . . . . .
H23 H 0.5302 0.5878 0.7864 0.030 Uiso 1 1 calc R . . . .
C14 C 0.72742(3) 0.56021(4) 0.10716(10) 0.0188(2) Uani 1 1 d . . . . .
H14 H 0.7373 0.5380 0.0668 0.023 Uiso 1 1 calc R . . . .
C18 C 0.66633(4) 0.52343(4) 0.14387(12) 0.0229(2) Uani 1 1 d . . . . .
H18A H 0.6605 0.5136 0.2273 0.034 Uiso 1 1 calc GR . . . .
H18B H 0.6807 0.5040 0.0972 0.034 Uiso 1 1 calc GR . . . .
H18C H 0.6423 0.5293 0.1002 0.034 Uiso 1 1 calc GR . . . .
C62 C 0.86247(3) 0.44991(4) 0.43908(13) 0.0230(2) Uani 1 1 d . . . . .
C58 C 0.62657(4) 0.42664(4) 0.23421(11) 0.0218(2) Uani 1 1 d . . . . .
H58A H 0.6457 0.4467 0.2513 0.033 Uiso 1 1 calc GR . . . .
H58B H 0.6024 0.4386 0.2082 0.033 Uiso 1 1 calc GR . . . .
H58C H 0.6360 0.4098 0.1677 0.033 Uiso 1 1 calc GR . . . .
C12 C 0.73563(4) 0.62482(4) 0.17670(12) 0.0228(2) Uani 1 1 d . . . . .
H12 H 0.7513 0.6470 0.1855 0.027 Uiso 1 1 calc R . . . .
C13 C 0.75049(3) 0.59267(4) 0.11743(11) 0.0219(2) Uani 1 1 d . . . . .
C53 C 0.57647(3) 0.38153(3) 0.51290(12) 0.0191(2) Uani 1 1 d . . . . .
C94 C 0.78276(3) 0.53240(4) 0.59551(11) 0.0202(2) Uani 1 1 d . . . . .
H94A H 0.7975 0.5080 0.5938 0.024 Uiso 1 1 calc R . . . .
H94B H 0.7734 0.5368 0.6814 0.024 Uiso 1 1 calc R . . . .
C24 C 0.55389(3) 0.58921(3) 0.61327(11) 0.0194(2) Uani 1 1 d . . . . .
C65 C 0.81222(4) 0.35303(3) 0.45817(12) 0.0210(2) Uani 1 1 d . . . . .
H65A H 0.7902 0.3514 0.5147 0.031 Uiso 1 1 calc GR . . . .
H65B H 0.8349 0.3420 0.4986 0.031 Uiso 1 1 calc GR . . . .
H65C H 0.8066 0.3387 0.3817 0.031 Uiso 1 1 calc GR . . . .
C6 C 0.55556(3) 0.59512(4) 0.30326(12) 0.0236(2) Uani 1 1 d . . . . .
H6 H 0.5288 0.5955 0.3204 0.028 Uiso 1 1 calc R . . . .
C21 C 0.53907(4) 0.51082(4) 0.61997(14) 0.0263(3) Uani 1 1 d . . . . .
H21 H 0.5334 0.4841 0.6211 0.032 Uiso 1 1 calc R . . . .
C56 C 0.67670(3) 0.34509(4) 0.59018(12) 0.0220(2) Uani 1 1 d . . . . .
H56A H 0.6822 0.3206 0.5484 0.033 Uiso 1 1 calc GR . . . .
H56B H 0.6692 0.3402 0.6766 0.033 Uiso 1 1 calc GR . . . .
H56C H 0.6998 0.3613 0.5888 0.033 Uiso 1 1 calc GR . . . .
C93 C 0.80803(4) 0.56593(4) 0.55296(13) 0.0270(3) Uani 1 1 d . . . . .
H93A H 0.8353 0.5580 0.5470 0.032 Uiso 1 1 calc R . . . .
H93B H 0.8060 0.5879 0.6112 0.032 Uiso 1 1 calc R . . . .
C8 C 0.60758(3) 0.60627(4) 0.16148(11) 0.0227(2) Uani 1 1 d . . . . .
H8 H 0.6164 0.6144 0.0821 0.027 Uiso 1 1 calc R . . . .
C83 C 0.60650(4) 0.44514(4) 0.77101(12) 0.0254(3) Uani 1 1 d . . . . .
H83A H 0.6069 0.4182 0.8006 0.030 Uiso 1 1 calc R . . . .
H83B H 0.5802 0.4518 0.7434 0.030 Uiso 1 1 calc R . . . .
C7 C 0.56869(4) 0.60727(4) 0.18795(12) 0.0267(3) Uani 1 1 d . . . . .
H7 H 0.5510 0.6163 0.1272 0.032 Uiso 1 1 calc R . . . .
C81 C 0.63709(4) 0.50631(4) 0.79784(12) 0.0253(3) Uani 1 1 d . . . . .
H81A H 0.6184 0.5278 0.7946 0.030 Uiso 1 1 calc R . . . .
H81B H 0.6611 0.5157 0.8372 0.030 Uiso 1 1 calc R . . . .
C22 C 0.52895(4) 0.53313(4) 0.72172(13) 0.0273(3) Uani 1 1 d . . . . .
C25 C 0.56916(4) 0.50061(4) 0.41027(14) 0.0308(3) Uani 1 1 d . . . . .
H25A H 0.5615 0.5123 0.3312 0.046 Uiso 1 1 calc GR . . . .
H25B H 0.5566 0.4755 0.4192 0.046 Uiso 1 1 calc GR . . . .
H25C H 0.5971 0.4972 0.4115 0.046 Uiso 1 1 calc GR . . . .
C57 C 0.53678(4) 0.38115(4) 0.56945(14) 0.0273(3) Uani 1 1 d . . . . .
H57A H 0.5190 0.3951 0.5149 0.041 Uiso 1 1 calc GR . . . .
H57B H 0.5375 0.3937 0.6512 0.041 Uiso 1 1 calc GR . . . .
H57C H 0.5281 0.3545 0.5790 0.041 Uiso 1 1 calc GR . . . .
C27 C 0.55966(4) 0.63208(4) 0.61151(13) 0.0275(3) Uani 1 1 d . . . . .
H27A H 0.5795 0.6391 0.6720 0.041 Uiso 1 1 calc GR . . . .
H27B H 0.5355 0.6449 0.6333 0.041 Uiso 1 1 calc GR . . . .
H27C H 0.5677 0.6401 0.5281 0.041 Uiso 1 1 calc GR . . . .
C31 C 0.73178(4) 0.62271(4) 0.78653(14) 0.0298(3) Uani 1 1 d . . . . .
H31A H 0.7395 0.5972 0.8162 0.045 Uiso 1 1 calc GR . . . .
H31B H 0.7367 0.6418 0.8516 0.045 Uiso 1 1 calc GR . . . .
H31C H 0.7466 0.6293 0.7119 0.045 Uiso 1 1 calc GR . . . .
C30 C 0.67708(5) 0.66226(4) 0.70737(14) 0.0320(3) Uani 1 1 d . . . . .
H30A H 0.6901 0.6674 0.6282 0.048 Uiso 1 1 calc GR . . . .
H30B H 0.6844 0.6819 0.7685 0.048 Uiso 1 1 calc GR . . . .
H30C H 0.6492 0.6629 0.6949 0.048 Uiso 1 1 calc GR . . . .
C70 C 0.78820(5) 0.46720(4) 0.86970(14) 0.0335(3) Uani 1 1 d . . . . .
H70A H 0.8088 0.4723 0.8097 0.050 Uiso 1 1 calc GR . . . .
H70B H 0.7995 0.4594 0.9494 0.050 Uiso 1 1 calc GR . . . .
H70C H 0.7729 0.4906 0.8816 0.050 Uiso 1 1 calc GR . . . .
C29 C 0.66586(4) 0.61332(4) 0.87285(12) 0.0288(3) Uani 1 1 d . . . . .
H29A H 0.6384 0.6129 0.8529 0.043 Uiso 1 1 calc GR . . . .
H29B H 0.6708 0.6331 0.9359 0.043 Uiso 1 1 calc GR . . . .
H29C H 0.6736 0.5881 0.9052 0.043 Uiso 1 1 calc GR . . . .
C16 C 0.68284(4) 0.66140(4) 0.28446(14) 0.0300(3) Uani 1 1 d . . . . .
H16A H 0.6608 0.6710 0.2368 0.045 Uiso 1 1 calc GR . . . .
H16B H 0.7030 0.6811 0.2863 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.6747 0.6555 0.3697 0.045 Uiso 1 1 calc GR . . . .
C17 C 0.79077(4) 0.59256(5) 0.06525(14) 0.0325(3) Uani 1 1 d . . . . .
H17A H 0.8092 0.5881 0.1327 0.049 Uiso 1 1 calc GR . . . .
H17B H 0.7961 0.6174 0.0260 0.049 Uiso 1 1 calc GR . . . .
H17C H 0.7932 0.5720 0.0032 0.049 Uiso 1 1 calc GR . . . .
C82 C 0.62059(5) 0.47266(4) 0.87122(13) 0.0319(3) Uani 1 1 d . . . . .
H82A H 0.6406 0.4605 0.9235 0.038 Uiso 1 1 calc R . . . .
H82B H 0.5991 0.4811 0.9251 0.038 Uiso 1 1 calc R . . . .
C66 C 0.89972(4) 0.46764(5) 0.48308(18) 0.0378(4) Uani 1 1 d . . . . .
H66A H 0.8943 0.4869 0.5472 0.057 Uiso 1 1 calc GR . . . .
H66B H 0.9128 0.4799 0.4127 0.057 Uiso 1 1 calc GR . . . .
H66C H 0.9163 0.4476 0.5179 0.057 Uiso 1 1 calc GR . . . .
C69 C 0.78728(6) 0.39935(5) 0.79924(16) 0.0488(5) Uani 1 1 d . . . . .
H69A H 0.7709 0.3777 0.7752 0.073 Uiso 1 1 calc GR . . . .
H69B H 0.8010 0.3930 0.8761 0.073 Uiso 1 1 calc GR . . . .
H69C H 0.8059 0.4045 0.7328 0.073 Uiso 1 1 calc GR . . . .
C26 C 0.51015(5) 0.51546(5) 0.83530(16) 0.0418(4) Uani 1 1 d . . . . .
H26A H 0.5256 0.5212 0.9092 0.063 Uiso 1 1 calc GR . . . .
H26B H 0.5083 0.4875 0.8244 0.063 Uiso 1 1 calc GR . . . .
H26C H 0.4843 0.5262 0.8458 0.063 Uiso 1 1 calc GR . . . .
C71 C 0.73113(5) 0.42671(5) 0.91691(14) 0.0399(4) Uani 1 1 d . . . . .
H71A H 0.7160 0.4501 0.9313 0.060 Uiso 1 1 calc GR . . . .
H71B H 0.7431 0.4186 0.9951 0.060 Uiso 1 1 calc GR . . . .
H71C H 0.7143 0.4062 0.8861 0.060 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ni1 O4 2.0311(8) . ?
Ni1 O2 2.0052(8) . ?
Ni1 O1 2.0189(8) . ?
Ni1 O3 1.9982(8) . ?
Ni1 O5 2.1282(8) . ?
Ni1 O6 2.1705(8) . ?
O4 C43 1.2675(13) . ?
O2 C3 1.2658(13) . ?
O1 C1 1.2655(13) . ?
O3 C41 1.2667(13) . ?
O5 C84 1.4476(14) . ?
O5 C81 1.4505(14) . ?
O6 C91 1.4428(14) . ?
O6 C94 1.4544(13) . ?
C43 C44 1.5172(14) . ?
C43 C42 1.4029(14) . ?
C41 C42 1.4031(15) . ?
C41 C68 1.5398(15) . ?
C59 C64 1.4013(15) . ?
C59 C45 1.4944(14) . ?
C59 C60 1.4049(15) . ?
C3 C4 1.5087(15) . ?
C3 C2 1.4011(15) . ?
C49 C44 1.4053(14) . ?
C49 C50 1.4919(15) . ?
C49 C48 1.3992(15) . ?
C44 C45 1.4074(14) . ?
C50 C55 1.4049(15) . ?
C50 C51 1.4057(16) . ?
C1 C2 1.4045(15) . ?
C1 C28 1.5392(15) . ?
C64 C67 1.5063(15) . ?
C64 C63 1.3938(15) . ?
C55 C54 1.3937(16) . ?
C55 C58 1.5038(17) . ?
C42 H42 0.9500 . ?
C51 C52 1.3954(15) . ?
C51 C56 1.5072(16) . ?
C9 C4 1.4040(15) . ?
C9 C10 1.4967(15) . ?
C9 C8 1.3946(16) . ?
C45 C46 1.3958(15) . ?
C15 C10 1.4043(15) . ?
C15 C14 1.3959(15) . ?
C15 C18 1.5010(17) . ?
C5 C4 1.4060(15) . ?
C5 C19 1.5003(15) . ?
C5 C6 1.3970(16) . ?
C60 C61 1.3928(16) . ?
C60 C65 1.5120(16) . ?
C10 C11 1.3993(17) . ?
C46 H46 0.9500 . ?
C46 C47 1.3854(16) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.3853(16) . ?
C2 H2 0.9500 . ?
C28 C31 1.5274(18) . ?
C28 C30 1.5336(17) . ?
C28 C29 1.5299(18) . ?
C48 H48 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.3862(18) . ?
C19 C20 1.4026(17) . ?
C19 C24 1.4017(16) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C83 1.5092(17) . ?
C11 C12 1.3942(17) . ?
C11 C16 1.5096(18) . ?
C54 H54 0.9500 . ?
C54 C53 1.3900(18) . ?
C63 H63 0.9500 . ?
C63 C62 1.3912(18) . ?
C52 H52 0.9500 . ?
C52 C53 1.3891(17) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.5140(16) . ?
C68 C70 1.5291(19) . ?
C68 C69 1.5275(19) . ?
C68 C71 1.530(2) . ?
C20 C21 1.3921(18) . ?
C20 C25 1.5056(18) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.5311(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.3959(16) . ?
C23 C22 1.3854(19) . ?
C14 H14 0.9500 . ?
C14 C13 1.3887(18) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C62 C66 1.5100(17) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.3864(19) . ?
C13 C17 1.5084(17) . ?
C53 C57 1.5076(16) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C93 1.5293(18) . ?
C24 C27 1.5039(18) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.3863(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C8 H8 0.9500 . ?
C8 C7 1.3820(17) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C82 1.5213(19) . ?
C7 H7 0.9500 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.5229(18) . ?
C22 C26 1.5146(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?

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
O4 Ni1 O5 93.98(3) . . ?
O4 Ni1 O6 91.50(3) . . ?
O2 Ni1 O4 88.26(3) . . ?
O2 Ni1 O1 90.91(3) . . ?
O2 Ni1 O5 89.26(3) . . ?
O2 Ni1 O6 94.87(3) . . ?
O1 Ni1 O4 175.55(3) . . ?
O1 Ni1 O5 90.38(3) . . ?
O1 Ni1 O6 84.21(3) . . ?
O3 Ni1 O4 90.84(3) . . ?
O3 Ni1 O2 176.01(3) . . ?
O3 Ni1 O1 90.27(3) . . ?
O3 Ni1 O5 86.93(3) . . ?
O3 Ni1 O6 89.04(3) . . ?
O5 Ni1 O6 173.24(3) . . ?
C43 O4 Ni1 123.98(7) . . ?
C3 O2 Ni1 124.51(7) . . ?
C1 O1 Ni1 126.82(7) . . ?
C41 O3 Ni1 126.64(7) . . ?
C84 O5 Ni1 117.03(7) . . ?
C84 O5 C81 109.21(9) . . ?
C81 O5 Ni1 118.86(7) . . ?
C91 O6 Ni1 117.52(6) . . ?
C91 O6 C94 108.17(9) . . ?
C94 O6 Ni1 117.21(7) . . ?
O4 C43 C44 116.44(9) . . ?
O4 C43 C42 126.55(10) . . ?
C42 C43 C44 117.01(9) . . ?
O3 C41 C42 124.88(10) . . ?
O3 C41 C68 114.69(9) . . ?
C42 C41 C68 120.40(9) . . ?
C64 C59 C45 121.01(9) . . ?
C64 C59 C60 120.22(10) . . ?
C60 C59 C45 118.75(9) . . ?
O2 C3 C4 117.08(9) . . ?
O2 C3 C2 127.19(10) . . ?
C2 C3 C4 115.70(9) . . ?
C44 C49 C50 124.69(9) . . ?
C48 C49 C44 119.50(10) . . ?
C48 C49 C50 115.78(9) . . ?
C49 C44 C43 121.00(9) . . ?
C49 C44 C45 118.99(9) . . ?
C45 C44 C43 120.01(9) . . ?
C55 C50 C49 118.68(10) . . ?
C55 C50 C51 120.25(10) . . ?
C51 C50 C49 120.67(10) . . ?
O1 C1 C2 124.45(10) . . ?
O1 C1 C28 115.55(9) . . ?
C2 C1 C28 119.98(10) . . ?
C59 C64 C67 120.83(10) . . ?
C63 C64 C59 118.78(10) . . ?
C63 C64 C67 120.38(10) . . ?
C50 C55 C58 120.84(10) . . ?
C54 C55 C50 118.80(11) . . ?
C54 C55 C58 120.33(10) . . ?
C43 C42 C41 125.49(10) . . ?
C43 C42 H42 117.3 . . ?
C41 C42 H42 117.3 . . ?
C50 C51 C56 121.39(10) . . ?
C52 C51 C50 118.99(10) . . ?
C52 C51 C56 119.61(10) . . ?
C4 C9 C10 123.51(10) . . ?
C8 C9 C4 119.41(10) . . ?
C8 C9 C10 117.07(10) . . ?
C44 C45 C59 122.27(9) . . ?
C46 C45 C59 117.76(9) . . ?
C46 C45 C44 119.93(10) . . ?
C10 C15 C18 121.10(10) . . ?
C14 C15 C10 118.82(11) . . ?
C14 C15 C18 120.08(11) . . ?
C4 C5 C19 122.80(10) . . ?
C6 C5 C4 118.81(10) . . ?
C6 C5 C19 118.11(10) . . ?
C59 C60 C65 121.57(10) . . ?
C61 C60 C59 119.00(10) . . ?
C61 C60 C65 119.42(10) . . ?
C9 C4 C3 119.97(9) . . ?
C9 C4 C5 120.15(10) . . ?
C5 C4 C3 119.88(9) . . ?
C15 C10 C9 119.20(10) . . ?
C11 C10 C9 120.33(10) . . ?
C11 C10 C15 120.18(10) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.04(10) . . ?
C47 C46 H46 119.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C46 C47 H47 120.5 . . ?
C48 C47 C46 118.99(10) . . ?
C48 C47 H47 120.5 . . ?
C3 C2 C1 125.18(10) . . ?
C3 C2 H2 117.4 . . ?
C1 C2 H2 117.4 . . ?
C31 C28 C1 108.57(10) . . ?
C31 C28 C30 109.24(11) . . ?
C31 C28 C29 109.31(11) . . ?
C30 C28 C1 113.72(10) . . ?
C29 C28 C1 107.07(10) . . ?
C29 C28 C30 108.85(11) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 C49 121.40(10) . . ?
C47 C48 H48 119.3 . . ?
C60 C61 H61 119.1 . . ?
C62 C61 C60 121.73(11) . . ?
C62 C61 H61 119.1 . . ?
C20 C19 C5 117.73(10) . . ?
C24 C19 C5 122.46(10) . . ?
C24 C19 C20 119.61(10) . . ?
O5 C84 H84A 110.7 . . ?
O5 C84 H84B 110.7 . . ?
O5 C84 C83 105.26(9) . . ?
H84A C84 H84B 108.8 . . ?
C83 C84 H84A 110.7 . . ?
C83 C84 H84B 110.7 . . ?
C10 C11 C16 120.93(11) . . ?
C12 C11 C10 119.10(11) . . ?
C12 C11 C16 119.97(12) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 C55 121.78(11) . . ?
C53 C54 H54 119.1 . . ?
C64 C63 H63 119.1 . . ?
C62 C63 C64 121.88(11) . . ?
C62 C63 H63 119.1 . . ?
C51 C52 H52 119.2 . . ?
C53 C52 C51 121.52(11) . . ?
C53 C52 H52 119.2 . . ?
O6 C91 H91A 110.9 . . ?
O6 C91 H91B 110.9 . . ?
O6 C91 C92 104.32(9) . . ?
H91A C91 H91B 108.9 . . ?
C92 C91 H91A 110.9 . . ?
C92 C91 H91B 110.9 . . ?
C70 C68 C41 109.12(10) . . ?
C70 C68 C71 108.65(12) . . ?
C69 C68 C41 113.75(10) . . ?
C69 C68 C70 108.29(13) . . ?
C69 C68 C71 110.53(14) . . ?
C71 C68 C41 106.38(11) . . ?
C19 C20 C25 120.85(11) . . ?
C21 C20 C19 119.21(11) . . ?
C21 C20 C25 119.95(12) . . ?
C91 C92 H92A 111.4 . . ?
C91 C92 H92B 111.4 . . ?
C91 C92 C93 101.99(10) . . ?
H92A C92 H92B 109.2 . . ?
C93 C92 H92A 111.4 . . ?
C93 C92 H92B 111.4 . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.87(12) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 C15 121.73(11) . . ?
C13 C14 H14 119.1 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C61 C62 C63 118.35(11) . . ?
C61 C62 C66 120.46(12) . . ?
C63 C62 C66 121.19(12) . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.71(12) . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C17 120.29(12) . . ?
C12 C13 C14 118.44(11) . . ?
C12 C13 C17 121.26(12) . . ?
C54 C53 C57 120.37(11) . . ?
C52 C53 C54 118.62(10) . . ?
C52 C53 C57 120.97(12) . . ?
O6 C94 H94A 110.4 . . ?
O6 C94 H94B 110.4 . . ?
O6 C94 C93 106.59(9) . . ?
H94A C94 H94B 108.6 . . ?
C93 C94 H94A 110.4 . . ?
C93 C94 H94B 110.4 . . ?
C19 C24 C27 121.64(11) . . ?
C23 C24 C19 119.20(11) . . ?
C23 C24 C27 119.15(11) . . ?
C60 C65 H65A 109.5 . . ?
C60 C65 H65B 109.5 . . ?
C60 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.04(11) . . ?
C7 C6 H6 119.5 . . ?
C20 C21 H21 119.0 . . ?
C22 C21 C20 122.02(12) . . ?
C22 C21 H21 119.0 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C92 C93 H93A 110.9 . . ?
C92 C93 H93B 110.9 . . ?
C94 C93 C92 104.06(10) . . ?
C94 C93 H93A 110.9 . . ?
C94 C93 H93B 110.9 . . ?
H93A C93 H93B 109.0 . . ?
C9 C8 H8 119.7 . . ?
C7 C8 C9 120.69(11) . . ?
C7 C8 H8 119.7 . . ?
C84 C83 H83A 111.3 . . ?
C84 C83 H83B 111.3 . . ?
C84 C83 C82 102.25(10) . . ?
H83A C83 H83B 109.2 . . ?
C82 C83 H83A 111.3 . . ?
C82 C83 H83B 111.3 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.88(11) . . ?
C8 C7 H7 120.1 . . ?
O5 C81 H81A 110.4 . . ?
O5 C81 H81B 110.4 . . ?
O5 C81 C82 106.41(10) . . ?
H81A C81 H81B 108.6 . . ?
C82 C81 H81A 110.4 . . ?
C82 C81 H81B 110.4 . . ?
C23 C22 C21 118.05(12) . . ?
C23 C22 C26 120.74(13) . . ?
C21 C22 C26 121.21(13) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C83 C82 C81 103.77(11) . . ?
C83 C82 H82A 111.0 . . ?
C83 C82 H82B 111.0 . . ?
C81 C82 H82A 111.0 . . ?
C81 C82 H82B 111.0 . . ?
H82A C82 H82B 109.0 . . ?
C62 C66 H66A 109.5 . . ?
C62 C66 H66B 109.5 . . ?
C62 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?

_smtbx_masks_special_details     ?
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 0.031 0.423 0.547 25.4 0.0 ?
2 -0.031 0.577 0.453 25.4 0.0 ?
3 0.077 0.031 0.953 25.4 0.0 ?
4 0.250 0.250 -0.420 362.4 78.7 ?
5 0.250 0.750 -0.204 315.2 80.4 ?
6 0.423 0.469 -0.047 25.4 0.0 ?
7 0.469 0.077 0.547 25.4 0.0 ?
8 0.531 0.923 0.453 25.4 0.0 ?
9 0.577 0.531 0.047 25.4 0.0 ?
10 0.750 0.750 -0.083 362.4 78.7 ?
11 0.750 0.250 -0.720 315.2 80.3 ?
12 0.923 0.969 0.047 25.4 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Coaracac2thf2-trans
_database_code_depnum_ccdc_archive 'CCDC 1868587'
loop_
_audit_author_name
_audit_author_address
'Michael P. Marshak'
;University of Colorado Boulder
United States of America
;
_audit_update_record             
;
2018-09-18 deposited with the CCDC.	2019-06-24 downloaded from the CCDC.
;
_audit_creation_date             2016-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled Nov 22 2016 11:51:51 for OlexSys, GUI svn.r5269)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            Co(Aracac)2(THF)2-trans
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69.54 H84.62 Co O6, 0.46(C H3)'
_chemical_formula_sum            'C70 H86 Co O6'
_chemical_formula_weight         1082.31
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.716(11)
_cell_length_b                   12.487(13)
_cell_length_c                   12.734(13)
_cell_angle_alpha                105.24(5)
_cell_angle_beta                 100.50(4)
_cell_angle_gamma                116.15(4)
_cell_volume                     1515(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    134(2)
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.611
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0651 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.9234.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             581
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.328
_exptl_crystal_size_min          0.207
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43917
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.004
_diffrn_reflns_theta_min         2.621
_diffrn_ambient_temperature      134.47
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6261
_reflns_number_total             7269
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         7269
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+1.1360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1103
_refine_special_details          ?
_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. Same fragment restrains
{C29, C30, C31} sigma for 1-2: 0.02, 1-3: 0.04
as
{C29A, C30A, C31A}
{C29, C30, C31} sigma for 1-2: 0.02, 1-3: 0.04
as
{C29B, C30B, C31B}
{C29, C30, C31} sigma for 1-2: 0.02, 1-3: 0.04
as
{C29C, C30C, C31C}
3. Others
 1*[Sof(C29)+Sof(H29A)+Sof(H29B)+Sof(H29C)+Sof(C30)+Sof(H30A)+Sof(H30B)+
 Sof(H30C)+Sof(C31)+Sof(H31A)+Sof(H31B)+Sof(H31C)]+1*[Sof(C29A)+Sof(H29D)+
 Sof(H29E)+Sof(H29F)+Sof(C30A)+Sof(H30D)+Sof(H30E)+Sof(H30F)+Sof(C31A)+
 Sof(H31D)+Sof(H31E)+Sof(H31F)]+1*[Sof(C29B)+Sof(H29J)+Sof(H29K)+Sof(H29L)+
 Sof(C30B)+Sof(H30G)+Sof(H30H)+Sof(H30I)+Sof(C31B)+Sof(H31G)+Sof(H31H)+
 Sof(H31I)]+1*[Sof(C29C)+Sof(H29G)+Sof(H29H)+Sof(H29I)+Sof(C30C)+Sof(H30J)+
 Sof(H30K)+Sof(H30L)+Sof(C31C)+Sof(H31J)+Sof(H31K)+Sof(H31L)]=1 with esd of
 0.0001
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(1)
 Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=FVAR(2)
 Sof(C29B)=Sof(H29J)=Sof(H29K)=Sof(H29L)=Sof(C30B)=Sof(H30G)=Sof(H30H)=
 Sof(H30I)=Sof(C31B)=Sof(H31G)=Sof(H31H)=Sof(H31I)=FVAR(3)
 Sof(C29C)=Sof(H29G)=Sof(H29H)=Sof(H29I)=Sof(C30C)=Sof(H30J)=Sof(H30K)=
 Sof(H30L)=Sof(C31C)=Sof(H31J)=Sof(H31K)=Sof(H31L)=FVAR(4)
4.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C12(H12), C14(H14), C21(H21), C23(H23)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F),
 C31A(H31D,H31E,H31F), C29B(H29J,H29K,H29L), C30B(H30G,H30H,H30I), C31B(H31G,
 H31H,H31I), C29C(H29G,H29H,H29I), C30C(H30J,H30K,H30L), C31C(H31J,H31K,H31L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.500000 0.500000 1.000000 0.01436(8) Uani 1 2 d S T P . .
O2 O 0.43212(11) 0.43811(11) 0.82459(9) 0.0186(2) Uani 1 1 d . . . . .
O1 O 0.31408(11) 0.37265(11) 0.99062(9) 0.0192(2) Uani 1 1 d . . . . .
O3 O 0.55405(13) 0.35195(12) 0.99058(11) 0.0280(3) Uani 1 1 d . . . . .
C3 C 0.31033(15) 0.36324(14) 0.75874(12) 0.0141(3) Uani 1 1 d . . . . .
C2 C 0.20029(16) 0.29573(16) 0.79078(14) 0.0218(3) Uani 1 1 d . . . . .
H2 H 0.113754 0.241953 0.731546 0.026 Uiso 1 1 calc R . . . .
C1 C 0.20723(16) 0.30092(15) 0.90273(14) 0.0199(3) Uani 1 1 d . . . . .
C4 C 0.27971(15) 0.34102(14) 0.63206(13) 0.0163(3) Uani 1 1 d . . . . .
C5 C 0.30341(16) 0.25360(15) 0.55904(13) 0.0181(3) Uani 1 1 d . . . . .
C6 C 0.26527(18) 0.22643(17) 0.44070(14) 0.0254(4) Uani 1 1 d . . . . .
H6 H 0.279389 0.165602 0.390863 0.030 Uiso 1 1 calc R . . . .
C7 C 0.2073(2) 0.28650(19) 0.39475(14) 0.0298(4) Uani 1 1 d . . . . .
H7 H 0.179995 0.266091 0.313683 0.036 Uiso 1 1 calc R . . . .
C8 C 0.18947(19) 0.37667(18) 0.46794(14) 0.0262(4) Uani 1 1 d . . . . .
H8 H 0.151617 0.419689 0.436605 0.031 Uiso 1 1 calc R . . . .
C9 C 0.22570(16) 0.40585(15) 0.58650(13) 0.0191(3) Uani 1 1 d . . . . .
C10 C 0.37310(16) 0.18917(15) 0.60015(13) 0.0181(3) Uani 1 1 d . . . . .
C11 C 0.29786(17) 0.06123(16) 0.59117(13) 0.0206(3) Uani 1 1 d . . . . .
C12 C 0.36504(18) -0.00311(16) 0.61241(14) 0.0232(3) Uani 1 1 d . . . . .
H12 H 0.314159 -0.089744 0.606375 0.028 Uiso 1 1 calc R . . . .
C13 C 0.50451(18) 0.05612(17) 0.64220(14) 0.0231(3) Uani 1 1 d . . . . .
C14 C 0.57722(17) 0.18422(17) 0.65403(14) 0.0237(3) Uani 1 1 d . . . . .
H14 H 0.673065 0.226441 0.676408 0.028 Uiso 1 1 calc R . . . .
C15 C 0.51476(17) 0.25249(16) 0.63432(14) 0.0208(3) Uani 1 1 d . . . . .
C16 C 0.14584(18) -0.00776(18) 0.55596(17) 0.0311(4) Uani 1 1 d . . . . .
H16A H 0.119799 0.047872 0.602254 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.112430 -0.088411 0.569103 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.106377 -0.027644 0.473600 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.5755(2) -0.0159(2) 0.66049(16) 0.0311(4) Uani 1 1 d . . . . .
H17A H 0.612841 0.006134 0.743657 0.047 Uiso 1 1 calc GR . . . .
H17B H 0.649039 0.008382 0.628703 0.047 Uiso 1 1 calc GR . . . .
H17C H 0.510813 -0.109307 0.621068 0.047 Uiso 1 1 calc GR . . . .
C18 C 0.59871(18) 0.39091(18) 0.64739(17) 0.0297(4) Uani 1 1 d . . . . .
H18A H 0.567269 0.399327 0.574881 0.044 Uiso 1 1 calc GR . . . .
H18B H 0.694017 0.415608 0.665371 0.044 Uiso 1 1 calc GR . . . .
H18C H 0.589418 0.447772 0.710405 0.044 Uiso 1 1 calc GR . . . .
C19 C 0.21446(16) 0.51442(16) 0.65824(13) 0.0195(3) Uani 1 1 d . . . . .
C20 C 0.08836(17) 0.49605(17) 0.66145(14) 0.0232(3) Uani 1 1 d . . . . .
C21 C 0.08008(18) 0.60354(18) 0.71571(15) 0.0261(4) Uani 1 1 d . . . . .
H21 H -0.004382 0.590812 0.721278 0.031 Uiso 1 1 calc R . . . .
C22 C 0.19104(19) 0.72843(18) 0.76182(15) 0.0256(4) Uani 1 1 d . . . . .
C23 C 0.31517(19) 0.74399(17) 0.75869(15) 0.0252(3) Uani 1 1 d . . . . .
H23 H 0.392500 0.828906 0.790660 0.030 Uiso 1 1 calc R . . . .
C24 C 0.32977(17) 0.63943(16) 0.71035(14) 0.0214(3) Uani 1 1 d . . . . .
C25 C -0.03851(19) 0.3642(2) 0.60366(19) 0.0358(4) Uani 1 1 d . . . . .
H25A H -0.067787 0.339807 0.519538 0.054 Uiso 1 1 calc GR . . . .
H25B H -0.110126 0.366396 0.631988 0.054 Uiso 1 1 calc GR . . . .
H25C H -0.020175 0.300549 0.621857 0.054 Uiso 1 1 calc GR . . . .
C26 C 0.1784(2) 0.8444(2) 0.81330(18) 0.0358(4) Uani 1 1 d . . . . .
H26A H 0.083269 0.815808 0.803267 0.054 Uiso 1 1 calc GR . . . .
H26B H 0.211317 0.903660 0.773994 0.054 Uiso 1 1 calc GR . . . .
H26C H 0.232576 0.889092 0.896115 0.054 Uiso 1 1 calc GR . . . .
C27 C 0.46793(18) 0.66219(17) 0.71240(17) 0.0288(4) Uani 1 1 d . . . . .
H27A H 0.495188 0.621145 0.759492 0.043 Uiso 1 1 calc GR . . . .
H27B H 0.533731 0.755487 0.745911 0.043 Uiso 1 1 calc GR . . . .
H27C H 0.464607 0.624738 0.633144 0.043 Uiso 1 1 calc GR . . . .
C28 C 0.07947(19) 0.2169(2) 0.92629(18) 0.0357(5) Uani 1 1 d . . . . .
C32 C 0.6839(2) 0.3763(2) 0.9915(2) 0.0462(6) Uani 1 1 d . . . . .
H32A H 0.751324 0.434445 1.070307 0.055 Uiso 1 1 calc R . . . .
H32B H 0.710829 0.418712 0.937355 0.055 Uiso 1 1 calc R . . . .
C33 C 0.6779(2) 0.2484(2) 0.95488(16) 0.0326(4) Uani 1 1 d . . . . .
H33A H 0.743351 0.248072 1.015987 0.039 Uiso 1 1 calc R . . . .
H33B H 0.698290 0.230221 0.882325 0.039 Uiso 1 1 calc R . . . .
C34 C 0.5328(2) 0.14884(18) 0.93633(16) 0.0332(4) Uani 1 1 d . . . . .
H34A H 0.496281 0.069791 0.866173 0.040 Uiso 1 1 calc R . . . .
H34B H 0.527679 0.124639 1.004110 0.040 Uiso 1 1 calc R . . . .
C35 C 0.4570(2) 0.21831(17) 0.92183(18) 0.0321(4) Uani 1 1 d . . . . .
H35A H 0.422834 0.204329 0.839449 0.039 Uiso 1 1 calc R . . . .
H35B H 0.379417 0.187334 0.949608 0.039 Uiso 1 1 calc R . . . .
C29 C 0.0375(10) 0.3139(8) 0.9891(11) 0.0331(19) Uiso 0.288(3) 1 d D . . A 1
H29A H -0.038054 0.267850 1.013814 0.050 Uiso 0.288(3) 1 calc GR . . A 1
H29B H 0.009648 0.348487 0.935351 0.050 Uiso 0.288(3) 1 calc GR . . A 1
H29C H 0.114818 0.385221 1.057017 0.050 Uiso 0.288(3) 1 calc GR . . A 1
C30 C 0.1264(7) 0.1671(9) 1.0221(8) 0.0213(15) Uiso 0.288(3) 1 d D . . A 1
H30A H 0.201990 0.241532 1.089288 0.032 Uiso 0.288(3) 1 calc GR . . A 1
H30B H 0.155128 0.107471 0.988133 0.032 Uiso 0.288(3) 1 calc GR . . A 1
H30C H 0.050291 0.122277 1.046711 0.032 Uiso 0.288(3) 1 calc GR . . A 1
C31 C -0.0358(8) 0.1075(9) 0.8276(6) 0.0310(15) Uiso 0.288(3) 1 d D . . A 1
H31A H -0.006477 0.052401 0.785398 0.047 Uiso 0.288(3) 1 calc GR . . A 1
H31B H -0.072392 0.139279 0.775944 0.047 Uiso 0.288(3) 1 calc GR . . A 1
H31C H -0.105926 0.057046 0.855196 0.047 Uiso 0.288(3) 1 calc GR . . A 1
C29A C -0.0045(10) 0.2741(10) 0.9259(11) 0.0426(19) Uiso 0.288(3) 1 d D . . A 2
H29D H -0.087223 0.219579 0.938431 0.064 Uiso 0.288(3) 1 calc GR . . A 2
H29E H -0.028501 0.280723 0.850945 0.064 Uiso 0.288(3) 1 calc GR . . A 2
H29F H 0.045388 0.360677 0.987937 0.064 Uiso 0.288(3) 1 calc GR . . A 2
C30A C 0.1162(7) 0.2012(9) 1.0382(6) 0.0227(15) Uiso 0.288(3) 1 d D . . A 2
H30D H 0.033381 0.147265 1.050940 0.034 Uiso 0.288(3) 1 calc GR . . A 2
H30E H 0.168981 0.286424 1.102240 0.034 Uiso 0.288(3) 1 calc GR . . A 2
H30F H 0.170197 0.159568 1.034351 0.034 Uiso 0.288(3) 1 calc GR . . A 2
C31A C -0.0054(9) 0.0729(7) 0.8249(6) 0.0254(14) Uiso 0.288(3) 1 d D . . A 2
H31D H 0.053228 0.036357 0.819939 0.038 Uiso 0.288(3) 1 calc GR . . A 2
H31E H -0.037730 0.077641 0.750624 0.038 Uiso 0.288(3) 1 calc GR . . A 2
H31F H -0.082971 0.017546 0.842797 0.038 Uiso 0.288(3) 1 calc GR . . A 2
C29B C 0.0667(13) 0.3285(10) 1.0282(12) 0.042(3) Uiso 0.229(3) 1 d D . . B 3
H29J H -0.007028 0.283385 1.055038 0.063 Uiso 0.229(3) 1 calc GR . . B 3
H29K H 0.047728 0.382995 0.993629 0.063 Uiso 0.229(3) 1 calc GR . . B 3
H29L H 0.152067 0.382872 1.094001 0.063 Uiso 0.229(3) 1 calc GR . . B 3
C30B C 0.1012(13) 0.1408(13) 0.9827(13) 0.049(3) Uiso 0.229(3) 1 d D . . A 3
H30G H 0.185676 0.195767 1.049443 0.074 Uiso 0.229(3) 1 calc GR . . B 3
H30H H 0.107602 0.073236 0.928585 0.074 Uiso 0.229(3) 1 calc GR . . B 3
H30I H 0.025493 0.100412 1.009267 0.074 Uiso 0.229(3) 1 calc GR . . B 3
C31B C -0.0539(9) 0.1522(11) 0.8294(7) 0.033(2) Uiso 0.229(3) 1 d D . . A 3
H31G H -0.057205 0.087849 0.763324 0.049 Uiso 0.229(3) 1 calc GR . . B 3
H31H H -0.062724 0.217491 0.805532 0.049 Uiso 0.229(3) 1 calc GR . . B 3
H31I H -0.128351 0.109310 0.856382 0.049 Uiso 0.229(3) 1 calc GR . . B 3
C29C C -0.0381(13) 0.2325(14) 0.8683(13) 0.041(3) Uiso 0.194(3) 1 d D . . A 4
H29G H -0.118386 0.182787 0.886162 0.062 Uiso 0.194(3) 1 calc GR . . A 4
H29H H -0.059281 0.200424 0.784111 0.062 Uiso 0.194(3) 1 calc GR . . A 4
H29I H -0.010552 0.324226 0.898032 0.062 Uiso 0.194(3) 1 calc GR . . A 4
C30C C 0.0997(13) 0.2396(14) 1.0438(10) 0.042(3) Uiso 0.194(3) 1 d D . . A 4
H30J H 0.015325 0.181375 1.051918 0.063 Uiso 0.194(3) 1 calc GR . . A 4
H30K H 0.127159 0.329664 1.086528 0.063 Uiso 0.194(3) 1 calc GR . . A 4
H30L H 0.170856 0.223588 1.075003 0.063 Uiso 0.194(3) 1 calc GR . . A 4
C31C C 0.0324(14) 0.0659(11) 0.8478(11) 0.039(3) Uiso 0.194(3) 1 d D . . A 4
H31J H 0.102581 0.047836 0.876745 0.059 Uiso 0.194(3) 1 calc GR . . A 4
H31K H 0.019561 0.054660 0.766539 0.059 Uiso 0.194(3) 1 calc GR . . A 4
H31L H -0.052884 0.005933 0.853567 0.059 Uiso 0.194(3) 1 calc GR . . A 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O2 2.030(3) . ?
Co1 O2 2.030(3) 2_667 ?
Co1 O1 2.010(2) 2_667 ?
Co1 O1 2.010(2) . ?
Co1 O3 2.185(2) 2_667 ?
Co1 O3 2.185(2) . ?
O2 C3 1.260(2) . ?
O1 C1 1.263(2) . ?
O3 C32 1.410(3) . ?
O3 C35 1.428(3) . ?
C3 C2 1.398(2) . ?
C3 C4 1.508(3) . ?
C2 C1 1.396(3) . ?
C1 C28 1.541(3) . ?
C4 C5 1.400(2) . ?
C4 C9 1.399(2) . ?
C5 C6 1.392(3) . ?
C5 C10 1.494(2) . ?
C6 C7 1.379(3) . ?
C7 C8 1.381(3) . ?
C8 C9 1.390(3) . ?
C9 C19 1.497(3) . ?
C10 C11 1.403(3) . ?
C10 C15 1.403(3) . ?
C11 C12 1.390(3) . ?
C11 C16 1.506(3) . ?
C12 C13 1.386(3) . ?
C13 C14 1.390(3) . ?
C13 C17 1.501(3) . ?
C14 C15 1.386(3) . ?
C15 C18 1.508(3) . ?
C19 C20 1.402(3) . ?
C19 C24 1.404(3) . ?
C20 C21 1.393(3) . ?
C20 C25 1.506(3) . ?
C21 C22 1.385(3) . ?
C22 C23 1.389(3) . ?
C22 C26 1.508(3) . ?
C23 C24 1.388(3) . ?
C24 C27 1.509(3) . ?
C28 C29 1.583(9) . ?
C28 C30 1.622(8) . ?
C28 C31 1.456(7) . ?
C28 C29A 1.448(8) . ?
C28 C30A 1.500(7) . ?
C28 C31A 1.620(8) . ?
C28 C30B 1.411(12) . ?
C28 C31B 1.509(9) . ?
C28 C29C 1.556(12) . ?
C28 C30C 1.401(12) . ?
C28 C31C 1.658(12) . ?
C32 C33 1.508(3) . ?
C33 C34 1.525(3) . ?
C34 C35 1.510(3) . ?

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
O2 Co1 O2 180.0 2_667 . ?
O2 Co1 O3 91.40(7) . . ?
O2 Co1 O3 88.60(7) 2_667 . ?
O2 Co1 O3 91.40(7) 2_667 2_667 ?
O2 Co1 O3 88.60(7) . 2_667 ?
O1 Co1 O2 90.93(9) 2_667 . ?
O1 Co1 O2 90.93(8) . 2_667 ?
O1 Co1 O2 89.07(9) 2_667 2_667 ?
O1 Co1 O2 89.07(9) . . ?
O1 Co1 O1 180.0 . 2_667 ?
O1 Co1 O3 88.68(10) 2_667 2_667 ?
O1 Co1 O3 91.32(10) 2_667 . ?
O1 Co1 O3 88.68(10) . . ?
O1 Co1 O3 91.32(10) . 2_667 ?
O3 Co1 O3 180.0 2_667 . ?
C3 O2 Co1 125.74(11) . . ?
C1 O1 Co1 128.47(12) . . ?
C32 O3 Co1 121.29(13) . . ?
C32 O3 C35 109.00(16) . . ?
C35 O3 Co1 120.99(13) . . ?
O2 C3 C2 126.48(15) . . ?
O2 C3 C4 117.23(14) . . ?
C2 C3 C4 116.28(15) . . ?
C1 C2 C3 125.31(16) . . ?
O1 C1 C2 124.20(16) . . ?
O1 C1 C28 115.32(16) . . ?
C2 C1 C28 120.48(16) . . ?
C5 C4 C3 119.96(14) . . ?
C9 C4 C3 120.35(14) . . ?
C9 C4 C5 119.67(15) . . ?
C4 C5 C10 124.16(15) . . ?
C6 C5 C4 119.48(15) . . ?
C6 C5 C10 116.31(15) . . ?
C7 C6 C5 120.97(16) . . ?
C6 C7 C8 119.24(17) . . ?
C7 C8 C9 121.41(16) . . ?
C4 C9 C19 124.30(15) . . ?
C8 C9 C4 119.11(15) . . ?
C8 C9 C19 116.38(15) . . ?
C11 C10 C5 120.53(16) . . ?
C15 C10 C5 118.83(16) . . ?
C15 C10 C11 120.17(15) . . ?
C10 C11 C16 120.91(16) . . ?
C12 C11 C10 119.16(17) . . ?
C12 C11 C16 119.91(17) . . ?
C13 C12 C11 121.57(17) . . ?
C12 C13 C14 118.17(16) . . ?
C12 C13 C17 121.13(18) . . ?
C14 C13 C17 120.70(18) . . ?
C15 C14 C13 122.29(18) . . ?
C10 C15 C18 121.45(15) . . ?
C14 C15 C10 118.57(17) . . ?
C14 C15 C18 119.97(17) . . ?
C20 C19 C9 120.92(16) . . ?
C20 C19 C24 119.92(16) . . ?
C24 C19 C9 118.64(17) . . ?
C19 C20 C25 121.63(17) . . ?
C21 C20 C19 118.84(17) . . ?
C21 C20 C25 119.48(18) . . ?
C22 C21 C20 122.14(18) . . ?
C21 C22 C23 117.85(17) . . ?
C21 C22 C26 121.49(19) . . ?
C23 C22 C26 120.66(18) . . ?
C24 C23 C22 122.09(18) . . ?
C19 C24 C27 121.35(16) . . ?
C23 C24 C19 118.99(18) . . ?
C23 C24 C27 119.65(17) . . ?
C1 C28 C29 105.4(3) . . ?
C1 C28 C30 106.9(3) . . ?
C1 C28 C31A 109.4(3) . . ?
C1 C28 C29C 109.0(5) . . ?
C1 C28 C31C 104.4(5) . . ?
C29 C28 C30 105.9(5) . . ?
C31 C28 C1 117.7(3) . . ?
C31 C28 C29 110.3(6) . . ?
C31 C28 C30 109.9(5) . . ?
C29A C28 C1 109.2(4) . . ?
C29A C28 C30A 111.7(6) . . ?
C29A C28 C31A 108.9(6) . . ?
C30A C28 C1 111.1(3) . . ?
C30A C28 C31A 106.6(5) . . ?
C30B C28 C1 110.9(5) . . ?
C30B C28 C31B 117.2(7) . . ?
C31B C28 C1 116.4(4) . . ?
C29C C28 C31C 103.6(7) . . ?
C30C C28 C1 114.0(5) . . ?
C30C C28 C29C 112.6(8) . . ?
C30C C28 C31C 112.4(8) . . ?
O3 C32 C33 107.93(18) . . ?
C32 C33 C34 104.60(17) . . ?
C35 C34 C33 103.48(17) . . ?
O3 C35 C34 104.94(18) . . ?

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 O2 C3 C2 -8.3(2) . . . . ?
Co1 O2 C3 C4 173.34(9) . . . . ?
Co1 O1 C1 C2 1.4(2) . . . . ?
Co1 O1 C1 C28 -178.07(12) . . . . ?
Co1 O3 C32 C33 -166.31(13) . . . . ?
Co1 O3 C35 C34 179.08(11) . . . . ?
O2 C3 C2 C1 0.5(3) . . . . ?
O2 C3 C4 C5 79.8(2) . . . . ?
O2 C3 C4 C9 -101.15(19) . . . . ?
O1 C1 C28 C29 73.7(5) . . . . ?
O1 C1 C28 C30 -38.7(5) . . . . ?
O1 C1 C28 C31 -162.9(5) . . . . ?
O1 C1 C28 C29A 103.1(6) . . . . ?
O1 C1 C28 C30A -20.5(5) . . . . ?
O1 C1 C28 C31A -137.9(4) . . . . ?
O1 C1 C28 C30B -55.0(7) . . . . ?
O1 C1 C28 C31B 167.5(5) . . . . ?
O1 C1 C28 C29C 130.9(6) . . . . ?
O1 C1 C28 C30C 4.1(8) . . . . ?
O1 C1 C28 C31C -118.9(6) . . . . ?
O3 C32 C33 C34 -1.6(2) . . . . ?
C3 C2 C1 O1 3.4(3) . . . . ?
C3 C2 C1 C28 -177.15(17) . . . . ?
C3 C4 C5 C6 175.15(15) . . . . ?
C3 C4 C5 C10 -7.3(2) . . . . ?
C3 C4 C9 C8 -175.46(15) . . . . ?
C3 C4 C9 C19 10.0(2) . . . . ?
C2 C3 C4 C5 -98.7(2) . . . . ?
C2 C3 C4 C9 80.3(2) . . . . ?
C2 C1 C28 C29 -105.8(5) . . . . ?
C2 C1 C28 C30 141.8(4) . . . . ?
C2 C1 C28 C31 17.6(6) . . . . ?
C2 C1 C28 C29A -76.4(6) . . . . ?
C2 C1 C28 C30A 160.0(5) . . . . ?
C2 C1 C28 C31A 42.6(5) . . . . ?
C2 C1 C28 C30B 125.5(7) . . . . ?
C2 C1 C28 C31B -12.0(6) . . . . ?
C2 C1 C28 C29C -48.6(7) . . . . ?
C2 C1 C28 C30C -175.4(7) . . . . ?
C2 C1 C28 C31C 61.6(6) . . . . ?
C4 C3 C2 C1 178.83(15) . . . . ?
C4 C5 C6 C7 1.5(3) . . . . ?
C4 C5 C10 C11 100.3(2) . . . . ?
C4 C5 C10 C15 -87.6(2) . . . . ?
C4 C9 C19 C20 -107.8(2) . . . . ?
C4 C9 C19 C24 80.4(2) . . . . ?
C5 C4 C9 C8 3.6(2) . . . . ?
C5 C4 C9 C19 -170.93(15) . . . . ?
C5 C6 C7 C8 1.2(3) . . . . ?
C5 C10 C11 C12 169.71(14) . . . . ?
C5 C10 C11 C16 -8.7(2) . . . . ?
C5 C10 C15 C14 -169.53(14) . . . . ?
C5 C10 C15 C18 9.2(2) . . . . ?
C6 C5 C10 C11 -82.1(2) . . . . ?
C6 C5 C10 C15 90.0(2) . . . . ?
C6 C7 C8 C9 -1.6(3) . . . . ?
C7 C8 C9 C4 -0.9(3) . . . . ?
C7 C8 C9 C19 174.07(17) . . . . ?
C8 C9 C19 C20 77.5(2) . . . . ?
C8 C9 C19 C24 -94.2(2) . . . . ?
C9 C4 C5 C6 -3.9(2) . . . . ?
C9 C4 C5 C10 173.68(15) . . . . ?
C9 C19 C20 C21 -170.94(15) . . . . ?
C9 C19 C20 C25 6.5(2) . . . . ?
C9 C19 C24 C23 168.23(15) . . . . ?
C9 C19 C24 C27 -10.4(2) . . . . ?
C10 C5 C6 C7 -176.28(17) . . . . ?
C10 C11 C12 C13 0.0(2) . . . . ?
C11 C10 C15 C14 2.6(2) . . . . ?
C11 C10 C15 C18 -178.61(15) . . . . ?
C11 C12 C13 C14 2.0(2) . . . . ?
C11 C12 C13 C17 -177.63(15) . . . . ?
C12 C13 C14 C15 -1.6(2) . . . . ?
C13 C14 C15 C10 -0.6(2) . . . . ?
C13 C14 C15 C18 -179.42(15) . . . . ?
C15 C10 C11 C12 -2.3(2) . . . . ?
C15 C10 C11 C16 179.28(15) . . . . ?
C16 C11 C12 C13 178.39(15) . . . . ?
C17 C13 C14 C15 177.97(15) . . . . ?
C19 C20 C21 C22 3.0(3) . . . . ?
C20 C19 C24 C23 -3.6(2) . . . . ?
C20 C19 C24 C27 177.72(15) . . . . ?
C20 C21 C22 C23 -3.7(3) . . . . ?
C20 C21 C22 C26 175.94(16) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C22 C23 C24 C19 2.9(2) . . . . ?
C22 C23 C24 C27 -178.35(16) . . . . ?
C24 C19 C20 C21 0.7(2) . . . . ?
C24 C19 C20 C25 178.19(16) . . . . ?
C25 C20 C21 C22 -174.50(17) . . . . ?
C26 C22 C23 C24 -179.01(16) . . . . ?
C32 O3 C35 C34 31.1(2) . . . . ?
C32 C33 C34 C35 19.5(2) . . . . ?
C33 C34 C35 O3 -30.6(2) . . . . ?
C35 O3 C32 C33 -18.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cuaracac2
_database_code_depnum_ccdc_archive 'CCDC 1868590'
loop_
_audit_author_name
_audit_author_address
'Michael P. Marshak'
;University of Colorado Boulder
United States of America
;
_audit_update_record             
;
2018-09-18 deposited with the CCDC.	2019-06-24 downloaded from the CCDC.
;
_audit_creation_date             2017-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            Cu(Aracac)2
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H70 Cu O4'
_chemical_formula_sum            'C62 H70 Cu O4'
_chemical_formula_weight         942.72
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   19.3812(14)
_cell_length_b                   13.0038(10)
_cell_length_c                   21.0359(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.462(4)
_cell_angle_gamma                90
_cell_volume                     5301.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    124(2)
_cell_measurement_theta_max      29.389
_cell_measurement_theta_min      2.697
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0729 before and 0.0671 after correction. The Ratio of minimum to maximum transmission is 0.9365. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.158
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            85149
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         3.280
_diffrn_ambient_temperature      124.17
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5301
_reflns_number_total             7422
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         7422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+11.3030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1209
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G), C00K(H00K),
 C00P(H00P), C00S(H00S)
2.b Idealised Me refined as rotating group:
 C00I(H00B,H00E,H00H), C00O(H00I,H00J,H00L), C00Q(H00M,H00N,H00O), C00T(H00Q,
 H00R,H00T), C00U(H00U,H00V,H00W), C00V(H00X,H00Y,H), C00W(H00Z,HA,HB),
 C00X(H00,HC,HD), C00Y(H0AA,HE,HF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu1 Cu 0.7500 0.7500 0.5000 0.01809(10) Uani 1 2 d S T P . .
O1 O 0.78281(8) 0.61342(12) 0.49066(7) 0.0248(3) Uani 1 1 d . . . . .
O2 O 0.71096(7) 0.72289(11) 0.58124(6) 0.0205(3) Uani 1 1 d . . . . .
C1 C 0.77927(10) 0.54086(15) 0.53107(9) 0.0167(4) Uani 1 1 d . . . . .
C2 C 0.74599(10) 0.54877(15) 0.58957(9) 0.0166(4) Uani 1 1 d . . . . .
H2 H 0.7426 0.4888 0.6152 0.020 Uiso 1 1 calc R . . . .
C3 C 0.71755(9) 0.63958(15) 0.61232(8) 0.0136(4) Uani 1 1 d . . . . .
C4 C 0.69680(9) 0.64646(15) 0.68098(9) 0.0141(4) Uani 1 1 d . . . . .
C5 C 0.62732(10) 0.64473(15) 0.69890(9) 0.0155(4) Uani 1 1 d . . . . .
C6 C 0.61114(10) 0.65594(17) 0.76314(9) 0.0206(4) Uani 1 1 d . . . . .
H6 H 0.5643 0.6542 0.7760 0.025 Uiso 1 1 calc R . . . .
C7 C 0.66282(10) 0.66962(17) 0.80830(9) 0.0224(4) Uani 1 1 d . . . . .
H7 H 0.6511 0.6785 0.8517 0.027 Uiso 1 1 calc R . . . .
C8 C 0.73141(10) 0.67046(17) 0.79043(9) 0.0207(4) Uani 1 1 d . . . . .
H8 H 0.7665 0.6797 0.8217 0.025 Uiso 1 1 calc R . . . .
C9 C 0.74944(9) 0.65794(15) 0.72696(9) 0.0158(4) Uani 1 1 d . . . . .
C10 C 0.82377(9) 0.65401(16) 0.70806(9) 0.0161(4) Uani 1 1 d . . . . .
C11 C 0.86012(10) 0.56114(16) 0.71441(9) 0.0184(4) Uani 1 1 d . . . . .
C12 C 0.92847(10) 0.55610(17) 0.69411(10) 0.0212(4) Uani 1 1 d . . . . .
H12 H 0.9529 0.4930 0.6979 0.025 Uiso 1 1 calc R . . . .
C13 C 0.96160(10) 0.64089(18) 0.66855(10) 0.0229(4) Uani 1 1 d . . . . .
C14 C 0.92521(11) 0.73218(16) 0.66397(11) 0.0240(5) Uani 1 1 d . . . . .
H14 H 0.9476 0.7910 0.6472 0.029 Uiso 1 1 calc R . . . .
C15 C 0.85656(10) 0.74083(16) 0.68325(9) 0.0197(4) Uani 1 1 d . . . . .
C16 C 0.82680(12) 0.46694(18) 0.74281(11) 0.0271(5) Uani 1 1 d . . . . .
H16A H 0.8215 0.4767 0.7887 0.041 Uiso 1 1 calc GR . . . .
H16B H 0.8559 0.4067 0.7350 0.041 Uiso 1 1 calc GR . . . .
H16C H 0.7813 0.4563 0.7232 0.041 Uiso 1 1 calc GR . . . .
C17 C 1.03541(11) 0.6344(2) 0.64646(12) 0.0331(5) Uani 1 1 d . . . . .
H17A H 1.0660 0.6642 0.6789 0.050 Uiso 1 1 calc GR . . . .
H17B H 1.0403 0.6725 0.6066 0.050 Uiso 1 1 calc GR . . . .
H17C H 1.0478 0.5622 0.6396 0.050 Uiso 1 1 calc GR . . . .
C18 C 0.82015(11) 0.84308(17) 0.67750(12) 0.0281(5) Uani 1 1 d . . . . .
H18A H 0.7818 0.8370 0.6471 0.042 Uiso 1 1 calc GR . . . .
H18B H 0.8527 0.8952 0.6626 0.042 Uiso 1 1 calc GR . . . .
H18C H 0.8023 0.8633 0.7191 0.042 Uiso 1 1 calc GR . . . .
C19 C 0.57052(9) 0.62510(16) 0.65145(9) 0.0176(4) Uani 1 1 d . . . . .
C20 C 0.53799(10) 0.70695(18) 0.61962(10) 0.0223(4) Uani 1 1 d . . . . .
C21 C 0.48370(11) 0.6843(2) 0.57763(10) 0.0281(5) Uani 1 1 d . . . . .
H21 H 0.4620 0.7392 0.5555 0.034 Uiso 1 1 calc R . . . .
C22 C 0.46051(11) 0.5855(2) 0.56715(10) 0.0287(5) Uani 1 1 d . . . . .
C23 C 0.49335(11) 0.5064(2) 0.59888(11) 0.0288(5) Uani 1 1 d . . . . .
H23 H 0.4782 0.4377 0.5919 0.035 Uiso 1 1 calc R . . . .
C24 C 0.54837(11) 0.52421(18) 0.64107(10) 0.0243(5) Uani 1 1 d . . . . .
C25 C 0.56008(13) 0.81629(18) 0.63085(12) 0.0323(5) Uani 1 1 d . . . . .
H25A H 0.5571 0.8321 0.6763 0.048 Uiso 1 1 calc GR . . . .
H25B H 0.5298 0.8627 0.6068 0.048 Uiso 1 1 calc GR . . . .
H25C H 0.6078 0.8253 0.6168 0.048 Uiso 1 1 calc GR . . . .
C26 C 0.39957(13) 0.5625(3) 0.52367(13) 0.0441(7) Uani 1 1 d . . . . .
H26A H 0.3579 0.5537 0.5492 0.066 Uiso 1 1 calc GR . . . .
H26B H 0.4086 0.4992 0.4998 0.066 Uiso 1 1 calc GR . . . .
H26C H 0.3929 0.6197 0.4939 0.066 Uiso 1 1 calc GR . . . .
C27 C 0.58257(14) 0.4346(2) 0.67421(14) 0.0398(6) Uani 1 1 d . . . . .
H27A H 0.6327 0.4401 0.6699 0.060 Uiso 1 1 calc GR . . . .
H27B H 0.5667 0.3701 0.6549 0.060 Uiso 1 1 calc GR . . . .
H27C H 0.5705 0.4353 0.7194 0.060 Uiso 1 1 calc GR . . . .
C28 C 0.82004(11) 0.44428(16) 0.51274(9) 0.0205(4) Uani 1 1 d . . . . .
C29 C 0.80447(15) 0.35209(18) 0.55558(12) 0.0363(6) Uani 1 1 d . . . . .
H29A H 0.8211 0.3663 0.5988 0.054 Uiso 1 1 calc GR . . . .
H29B H 0.8277 0.2909 0.5390 0.054 Uiso 1 1 calc GR . . . .
H29C H 0.7546 0.3401 0.5563 0.054 Uiso 1 1 calc GR . . . .
C30 C 0.89699(12) 0.47335(19) 0.51902(12) 0.0302(5) Uani 1 1 d . . . . .
H30A H 0.9075 0.4912 0.5633 0.045 Uiso 1 1 calc GR . . . .
H30B H 0.9068 0.5325 0.4916 0.045 Uiso 1 1 calc GR . . . .
H30C H 0.9255 0.4149 0.5061 0.045 Uiso 1 1 calc GR . . . .
C31 C 0.80371(12) 0.41675(18) 0.44377(10) 0.0262(5) Uani 1 1 d . . . . .
H31A H 0.7551 0.3967 0.4399 0.039 Uiso 1 1 calc GR . . . .
H31B H 0.8330 0.3594 0.4305 0.039 Uiso 1 1 calc GR . . . .
H31C H 0.8125 0.4765 0.4166 0.039 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cu1 O1 1.8972(15) . ?
Cu1 O1 1.8972(15) 7_666 ?
Cu1 O2 1.9074(13) . ?
Cu1 O2 1.9074(13) 7_666 ?
O1 C1 1.272(2) . ?
O2 C3 1.271(2) . ?
C1 C28 1.535(3) . ?
C2 C1 1.398(3) . ?
C2 H2 0.9500 . ?
C3 C2 1.390(3) . ?
C3 C4 1.505(2) . ?
C5 C4 1.402(3) . ?
C5 C6 1.397(3) . ?
C5 C19 1.502(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(3) . ?
C7 H7 0.9500 . ?
C8 C7 1.384(3) . ?
C8 H8 0.9500 . ?
C9 C4 1.408(3) . ?
C9 C8 1.392(3) . ?
C9 C10 1.498(3) . ?
C10 C15 1.399(3) . ?
C11 C10 1.404(3) . ?
C11 C12 1.397(3) . ?
C11 C16 1.510(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(3) . ?
C13 C14 1.384(3) . ?
C13 C17 1.510(3) . ?
C14 H14 0.9500 . ?
C15 C14 1.399(3) . ?
C15 C18 1.510(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.404(3) . ?
C19 C24 1.397(3) . ?
C20 C25 1.503(3) . ?
C21 C20 1.400(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(4) . ?
C22 C23 1.379(3) . ?
C22 C26 1.518(3) . ?
C23 H23 0.9500 . ?
C24 C23 1.401(3) . ?
C24 C27 1.509(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.531(3) . ?
C28 C30 1.543(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C28 1.525(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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 Cu1 O1 180.0 7_666 . ?
O1 Cu1 O2 93.18(6) . . ?
O1 Cu1 O2 86.82(6) 7_666 . ?
O1 Cu1 O2 86.82(6) . 7_666 ?
O1 Cu1 O2 93.18(6) 7_666 7_666 ?
O2 Cu1 O2 180.0 7_666 . ?
C1 O1 Cu1 127.24(13) . . ?
C3 O2 Cu1 125.41(12) . . ?
O1 C1 C2 124.15(18) . . ?
O1 C1 C28 114.11(17) . . ?
C2 C1 C28 121.57(17) . . ?
C1 C2 H2 118.2 . . ?
C3 C2 C1 123.56(18) . . ?
C3 C2 H2 118.2 . . ?
O2 C3 C2 125.83(17) . . ?
O2 C3 C4 114.61(16) . . ?
C2 C3 C4 119.39(16) . . ?
C5 C4 C3 121.46(16) . . ?
C5 C4 C9 120.61(17) . . ?
C9 C4 C3 117.90(16) . . ?
C4 C5 C19 121.64(16) . . ?
C6 C5 C4 118.82(17) . . ?
C6 C5 C19 119.44(17) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.63(18) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.33(18) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.56(18) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C10 120.45(16) . . ?
C8 C9 C4 119.02(17) . . ?
C8 C9 C10 120.51(17) . . ?
C11 C10 C9 119.14(17) . . ?
C15 C10 C9 120.81(18) . . ?
C15 C10 C11 120.04(17) . . ?
C10 C11 C16 121.30(18) . . ?
C12 C11 C10 119.19(19) . . ?
C12 C11 C16 119.51(19) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.6(2) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C17 121.2(2) . . ?
C14 C13 C12 118.15(18) . . ?
C14 C13 C17 120.7(2) . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C15 122.30(19) . . ?
C15 C14 H14 118.9 . . ?
C10 C15 C18 121.82(17) . . ?
C14 C15 C10 118.65(19) . . ?
C14 C15 C18 119.52(19) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C5 120.80(19) . . ?
C24 C19 C5 119.09(18) . . ?
C24 C19 C20 120.07(19) . . ?
C19 C20 C25 121.05(19) . . ?
C21 C20 C19 118.3(2) . . ?
C21 C20 C25 120.7(2) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 C20 122.7(2) . . ?
C22 C21 H21 118.7 . . ?
C21 C22 C23 118.0(2) . . ?
C21 C22 C26 122.1(2) . . ?
C23 C22 C26 119.9(2) . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 121.9(2) . . ?
C24 C23 H23 119.0 . . ?
C19 C24 C23 119.1(2) . . ?
C19 C24 C27 121.33(19) . . ?
C23 C24 C27 119.6(2) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 C28 C30 106.09(17) . . ?
C29 C28 C1 112.86(17) . . ?
C29 C28 C30 109.66(19) . . ?
C31 C28 C1 109.13(17) . . ?
C31 C28 C29 109.61(19) . . ?
C31 C28 C30 109.39(18) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30B C30 H30A 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H30C C30 H30A 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Niaracac2
_database_code_depnum_ccdc_archive 'CCDC 1868588'
loop_
_audit_author_name
_audit_author_address
'Michael P. Marshak'
;University of Colorado Boulder
United States of America
;
_audit_update_record             
;
2018-09-18 deposited with the CCDC.	2019-06-24 downloaded from the CCDC.
;
_audit_creation_date             2017-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H70 Ni O4'
_chemical_formula_sum            'C62 H70 Ni O4'
_chemical_formula_weight         937.89
_chemical_melting_point          ?
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'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   19.3376(6)
_cell_length_b                   13.0912(4)
_cell_length_c                   20.9186(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.0910(10)
_cell_angle_gamma                90
_cell_volume                     5295.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      30.977
_cell_measurement_theta_min      2.708
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.860
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.7080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0484 before and 0.0439 after correction. The Ratio of minimum to maximum transmission is 0.9488. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.135
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            115659
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.568
_diffrn_reflns_theta_min         2.705
_diffrn_ambient_temperature      113.61
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7352
_reflns_number_total             8853
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         8853
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.059
_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)+(0.0489P)²+5.7506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1084
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C12(H12), C14(H14), C21(H21), C23(H23)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ni1 Ni 0.2500 0.2500 0.5000 0.01692(6) Uani 1 2 d S T P . .
O1 O 0.21695(5) 0.38100(7) 0.49104(4) 0.02230(19) Uani 1 1 d . . . . .
O2 O 0.28481(5) 0.26984(7) 0.58120(4) 0.01961(17) Uani 1 1 d . . . . .
C1 C 0.22177(6) 0.45359(9) 0.53154(5) 0.0174(2) Uani 1 1 d . . . . .
C2 C 0.25476(6) 0.44483(9) 0.59059(5) 0.0177(2) Uani 1 1 d . . . . .
H2 H 0.2594 0.5040 0.6165 0.021 Uiso 1 1 calc R . . . .
C3 C 0.28105(5) 0.35274(9) 0.61300(5) 0.0149(2) Uani 1 1 d . . . . .
C4 C 0.30265(6) 0.34315(9) 0.68179(5) 0.01498(19) Uani 1 1 d . . . . .
C5 C 0.37233(6) 0.34419(9) 0.69985(5) 0.0169(2) Uani 1 1 d . . . . .
C6 C 0.38900(6) 0.33206(11) 0.76448(6) 0.0220(2) Uani 1 1 d . . . . .
H6 H 0.4361 0.3334 0.7775 0.026 Uiso 1 1 calc R . . . .
C7 C 0.33761(7) 0.31811(11) 0.80982(6) 0.0238(3) Uani 1 1 d . . . . .
H7 H 0.3497 0.3090 0.8535 0.029 Uiso 1 1 calc R . . . .
C8 C 0.26866(6) 0.31747(11) 0.79152(6) 0.0222(2) Uani 1 1 d . . . . .
H8 H 0.2337 0.3079 0.8228 0.027 Uiso 1 1 calc R . . . .
C9 C 0.25017(6) 0.33072(10) 0.72763(5) 0.0172(2) Uani 1 1 d . . . . .
C10 C 0.17575(6) 0.33479(10) 0.70817(5) 0.0172(2) Uani 1 1 d . . . . .
C11 C 0.14301(6) 0.24826(10) 0.68281(6) 0.0206(2) Uani 1 1 d . . . . .
C12 C 0.07430(7) 0.25668(11) 0.66289(7) 0.0250(3) Uani 1 1 d . . . . .
H12 H 0.0519 0.1982 0.6456 0.030 Uiso 1 1 calc R . . . .
C13 C 0.03767(6) 0.34742(11) 0.66743(6) 0.0235(2) Uani 1 1 d . . . . .
C14 C 0.07078(6) 0.43178(10) 0.69354(6) 0.0221(2) Uani 1 1 d . . . . .
H14 H 0.0462 0.4943 0.6973 0.027 Uiso 1 1 calc R . . . .
C15 C 0.13923(6) 0.42688(10) 0.71441(6) 0.0196(2) Uani 1 1 d . . . . .
C16 C 0.17979(7) 0.14715(11) 0.67675(8) 0.0297(3) Uani 1 1 d . . . . .
H16A H 0.2167 0.1529 0.6449 0.045 Uiso 1 1 calc GR . . . .
H16B H 0.1468 0.0946 0.6632 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.1998 0.1282 0.7182 0.045 Uiso 1 1 calc GR . . . .
C17 C -0.03635(7) 0.35367(14) 0.64498(8) 0.0338(3) Uani 1 1 d . . . . .
H17A H -0.0669 0.3254 0.6779 0.051 Uiso 1 1 calc GR . . . .
H17B H -0.0417 0.3145 0.6054 0.051 Uiso 1 1 calc GR . . . .
H17C H -0.0486 0.4252 0.6371 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.17253(7) 0.52022(11) 0.74299(7) 0.0283(3) Uani 1 1 d . . . . .
H18A H 0.1761 0.5120 0.7894 0.042 Uiso 1 1 calc GR . . . .
H18B H 0.1443 0.5805 0.7332 0.042 Uiso 1 1 calc GR . . . .
H18C H 0.2189 0.5290 0.7249 0.042 Uiso 1 1 calc GR . . . .
C19 C 0.42870(6) 0.36304(10) 0.65228(5) 0.0180(2) Uani 1 1 d . . . . .
C20 C 0.45205(6) 0.46292(11) 0.64215(6) 0.0236(2) Uani 1 1 d . . . . .
C21 C 0.50632(7) 0.47949(12) 0.59928(7) 0.0281(3) Uani 1 1 d . . . . .
H21 H 0.5224 0.5472 0.5926 0.034 Uiso 1 1 calc R . . . .
C22 C 0.53721(7) 0.40004(13) 0.56628(7) 0.0281(3) Uani 1 1 d . . . . .
C23 C 0.51315(7) 0.30202(12) 0.57678(6) 0.0273(3) Uani 1 1 d . . . . .
H23 H 0.5338 0.2470 0.5542 0.033 Uiso 1 1 calc R . . . .
C24 C 0.45951(6) 0.28123(11) 0.61945(6) 0.0221(2) Uani 1 1 d . . . . .
C25 C 0.41995(9) 0.55215(12) 0.67657(9) 0.0375(4) Uani 1 1 d . . . . .
H25A H 0.3698 0.5513 0.6700 0.056 Uiso 1 1 calc GR . . . .
H25B H 0.4391 0.6160 0.6597 0.056 Uiso 1 1 calc GR . . . .
H25C H 0.4301 0.5472 0.7224 0.056 Uiso 1 1 calc GR . . . .
C26 C 0.59687(8) 0.42073(17) 0.52135(9) 0.0441(5) Uani 1 1 d . . . . .
H26A H 0.6406 0.4160 0.5450 0.066 Uiso 1 1 calc GR . . . .
H26B H 0.5921 0.4894 0.5032 0.066 Uiso 1 1 calc GR . . . .
H26C H 0.5965 0.3702 0.4868 0.066 Uiso 1 1 calc GR . . . .
C27 C 0.43614(8) 0.17296(12) 0.63064(8) 0.0323(3) Uani 1 1 d . . . . .
H27A H 0.4389 0.1572 0.6764 0.048 Uiso 1 1 calc GR . . . .
H27B H 0.4660 0.1261 0.6068 0.048 Uiso 1 1 calc GR . . . .
H27C H 0.3883 0.1651 0.6160 0.048 Uiso 1 1 calc GR . . . .
C28 C 0.18252(7) 0.55034(10) 0.51219(6) 0.0212(2) Uani 1 1 d . . . . .
C29 C 0.10526(8) 0.52534(13) 0.51987(7) 0.0309(3) Uani 1 1 d . . . . .
H29A H 0.0936 0.4657 0.4937 0.046 Uiso 1 1 calc GR . . . .
H29B H 0.0775 0.5840 0.5060 0.046 Uiso 1 1 calc GR . . . .
H29C H 0.0954 0.5104 0.5648 0.046 Uiso 1 1 calc GR . . . .
C30 C 0.20153(11) 0.64247(12) 0.55357(8) 0.0380(4) Uani 1 1 d . . . . .
H30A H 0.1878 0.6295 0.5979 0.057 Uiso 1 1 calc GR . . . .
H30B H 0.1774 0.7032 0.5376 0.057 Uiso 1 1 calc GR . . . .
H30C H 0.2516 0.6538 0.5517 0.057 Uiso 1 1 calc GR . . . .
C31 C 0.19762(7) 0.57496(11) 0.44201(6) 0.0259(3) Uani 1 1 d . . . . .
H31A H 0.2469 0.5903 0.4370 0.039 Uiso 1 1 calc GR . . . .
H31B H 0.1702 0.6343 0.4288 0.039 Uiso 1 1 calc GR . . . .
H31C H 0.1854 0.5161 0.4154 0.039 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ni1 O1 1.8396(9) 7_556 ?
Ni1 O1 1.8396(9) . ?
Ni1 O2 1.8445(8) . ?
Ni1 O2 1.8445(8) 7_556 ?
O1 C1 1.2764(14) . ?
O2 C3 1.2751(14) . ?
C1 C2 1.3942(16) . ?
C1 C28 1.5307(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.3895(16) . ?
C3 C4 1.5029(15) . ?
C4 C5 1.3990(15) . ?
C4 C9 1.4067(16) . ?
C5 C6 1.3985(16) . ?
C5 C19 1.4974(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.3869(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.3864(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.3939(16) . ?
C9 C10 1.4960(16) . ?
C10 C11 1.4016(17) . ?
C10 C15 1.4033(17) . ?
C11 C12 1.3963(17) . ?
C11 C16 1.5080(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.3864(19) . ?
C13 C14 1.3882(19) . ?
C13 C17 1.5079(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.3947(17) . ?
C15 C18 1.5046(18) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.3995(18) . ?
C19 C24 1.4054(18) . ?
C20 C21 1.3985(18) . ?
C20 C25 1.506(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(2) . ?
C22 C23 1.383(2) . ?
C22 C26 1.514(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.3965(19) . ?
C24 C27 1.506(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.538(2) . ?
C28 C30 1.529(2) . ?
C28 C31 1.5316(18) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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 Ni1 O1 180.0 7_556 . ?
O1 Ni1 O2 84.90(4) . 7_556 ?
O1 Ni1 O2 95.09(4) 7_556 7_556 ?
O1 Ni1 O2 95.09(4) . . ?
O1 Ni1 O2 84.91(4) 7_556 . ?
O2 Ni1 O2 180.0 . 7_556 ?
C1 O1 Ni1 126.98(8) . . ?
C3 O2 Ni1 125.40(8) . . ?
O1 C1 C2 124.03(11) . . ?
O1 C1 C28 113.88(10) . . ?
C2 C1 C28 121.90(11) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.48(11) . . ?
C3 C2 H2 118.8 . . ?
O2 C3 C2 125.70(10) . . ?
O2 C3 C4 114.36(10) . . ?
C2 C3 C4 119.76(10) . . ?
C5 C4 C3 121.59(10) . . ?
C5 C4 C9 120.84(10) . . ?
C9 C4 C3 117.56(9) . . ?
C4 C5 C19 121.60(10) . . ?
C6 C5 C4 118.71(10) . . ?
C6 C5 C19 119.62(10) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.78(11) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.12(11) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.60(11) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C10 120.34(10) . . ?
C8 C9 C4 118.94(10) . . ?
C8 C9 C10 120.70(10) . . ?
C11 C10 C9 120.52(11) . . ?
C11 C10 C15 120.17(11) . . ?
C15 C10 C9 119.30(11) . . ?
C10 C11 C16 121.90(11) . . ?
C12 C11 C10 118.57(12) . . ?
C12 C11 C16 119.53(12) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.23(12) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C14 118.24(11) . . ?
C12 C13 C17 120.66(13) . . ?
C14 C13 C17 121.09(13) . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.57(12) . . ?
C15 C14 H14 119.2 . . ?
C10 C15 C18 121.30(11) . . ?
C14 C15 C10 119.20(11) . . ?
C14 C15 C18 119.49(12) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C5 119.34(11) . . ?
C20 C19 C24 120.06(11) . . ?
C24 C19 C5 120.58(11) . . ?
C19 C20 C25 121.25(12) . . ?
C21 C20 C19 118.99(13) . . ?
C21 C20 C25 119.76(13) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.87(14) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C26 120.33(16) . . ?
C23 C22 C21 118.20(12) . . ?
C23 C22 C26 121.44(15) . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.20(13) . . ?
C24 C23 H23 118.9 . . ?
C19 C24 C27 120.92(12) . . ?
C23 C24 C19 118.67(13) . . ?
C23 C24 C27 120.40(13) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 C28 C29 106.12(11) . . ?
C1 C28 C31 109.41(10) . . ?
C30 C28 C1 112.60(11) . . ?
C30 C28 C29 109.97(13) . . ?
C30 C28 C31 109.31(12) . . ?
C31 C28 C29 109.36(11) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
